{ "cells": [ { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "JdmDoI8U8RvW" }, "source": [ "\n", "*This notebook contains material from [PyRosetta](https://RosettaCommons.github.io/PyRosetta.notebooks);\n", "content is available [on Github](https://github.com/RosettaCommons/PyRosetta.notebooks.git).*" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "2gfBr3ZVNLQE" }, "source": [ "\n", "< [*De Novo* Protein Design with PyRosetta](http://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/06.07-Introduction-to-DeNovo-protein-design.ipynb) | [Contents](toc.ipynb) | [Index](index.ipynb) | [Docking](http://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/07.00-Protein-Docking.ipynb) >

\"Open" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "tfY7I5ms8Rvf" }, "source": [ "# **Point Mutation Scan**\n", "\n", "Keywords: FastRelax, ResidueSelector, NeighborhoodResidueSelector, TaskFactory, TaskOperation, RestrictToRepackingRLT, RestrictAbsentCanonicalAASRLT, NoRepackDisulfides, OperateOnResidueSubset, RigidBodyTransMover, ggplot2\n", "\n", "## Overview\n", "The purpose of this section is to create a protocol using what you have learned in the previous sections. In this tutorial, we will prepare an antibody-antigen bound structure, make point mutations on the antibody, records changes in binding enregy, and generate a heatmap demonstrating energy differences. This method is widely used in antibody interface design for either improving binding affinity or expanding the binding range. \n", "\n", "\n", "\n", "## Protocol\n", "The whole protocol is broken down by eight steps.\n", "\n", "**Step 1.** Prepare the structure with FastRelax()\n", "\n", "**Step 2.** Write the function to perform the mutation PackMover()\n", "\n", "**Step 3.** Write the function to unbind the antibody-antigen bound structure unbind()\n", "\n", "**Step 4.** Write the function to get wildtype amino acid\n", "\n", "**Step 5.** Write the function to properly mutate and pack a specific residue and output energy metrics\n", "\n", "**Step 6.** Loop through interface positions mutating them into 20 amino acids with output files\n", "\n", "**Step 7.** Summarize all input files for binding energy analysis\n", "\n", "\n" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "i7Ft-iITfib-" }, "source": [ "## **Section Contributors:**\n", "Yuanhan Wu (The Wistar Institute)\n", "\n", "Daniel Kulp (The Wistar Institute)\n", "\n", "Jared Adolf-Bryfogle (Scripps; Institute for Protein Innovation)\n", "\n", "Ajasja Ljubetič (University of Washington)" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "NQBxdWtegQpX" }, "source": [ "### Set up notebook" ] }, { "cell_type": "code", "execution_count": 13, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 85 }, "colab_type": "code", "executionInfo": { "elapsed": 4889, "status": "ok", "timestamp": 1583520330814, "user": { "displayName": "Yuanhan Wu", "photoUrl": "", "userId": "03333451059275340958" }, "user_tz": 300 }, "id": "-1bN0zDc8Rvj", "outputId": "975250d0-77d4-43a9-aba8-5c255f4d67f9" }, "outputs": [], "source": [ "!pip install pyrosettacolabsetup\n", "import pyrosettacolabsetup; pyrosettacolabsetup.install_pyrosetta()\n", "import pyrosetta; pyrosetta.init()\n" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "193kixKl8Rvx" }, "source": [ "**Make sure you are in the directory with the pdb files:**\n", "\n", "`cd google_drive/MyDrive/student-notebooks/`" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "JkMqBiLZ-i7K" }, "source": [ "### Loading structures " ] }, { "cell_type": "code", "execution_count": 14, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 768 }, "colab_type": "code", "executionInfo": { "elapsed": 1449, "status": "ok", "timestamp": 1583520334457, "user": { "displayName": "Yuanhan Wu", "photoUrl": "", "userId": "03333451059275340958" }, "user_tz": 300 }, "id": "CUe-0OB78Rv0", "outputId": "0fedc288-0355-4947-d81d-a154c16322c0" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "PyRosetta-4 2019 [Rosetta PyRosetta4.Release.python36.mac 2019.39+release.93456a567a8125cafdf7f8cb44400bc20b570d81 2019-09-26T14:24:44] retrieved from: http://www.pyrosetta.org\n", "(C) Copyright Rosetta Commons Member Institutions. Created in JHU by Sergey Lyskov and PyRosetta Team.\n", "\u001b[0mcore.init: \u001b[0mChecking for fconfig files in pwd and ./rosetta/flags\n", "\u001b[0mcore.init: \u001b[0mReading fconfig.../Users/jadolfbr/.rosetta/flags/common\n", "\u001b[0mcore.init: \u001b[0m\n", "\u001b[0mcore.init: \u001b[0m\n", "\u001b[0mcore.init: \u001b[0mRosetta version: PyRosetta4.Release.python36.mac r233 2019.39+release.93456a567a8 93456a567a8125cafdf7f8cb44400bc20b570d81 http://www.pyrosetta.org 2019-09-26T14:24:44\n", "\u001b[0mcore.init: \u001b[0mcommand: PyRosetta -ex1 -ex2aro -database /Users/jadolfbr/Library/Python/3.6/lib/python/site-packages/pyrosetta-2019.39+release.93456a567a8-py3.6-macosx-10.6-intel.egg/pyrosetta/database\n", "\u001b[0mbasic.random.init_random_generator: \u001b[0m'RNG device' seed mode, using '/dev/urandom', seed=-323604717 seed_offset=0 real_seed=-323604717\n", "\u001b[0mbasic.random.init_random_generator: \u001b[0mRandomGenerator:init: Normal mode, seed=-323604717 RG_type=mt19937\n", "\u001b[0mcore.import_pose.import_pose: \u001b[0mFile 'inputs/1jhl.clean.pdb' automatically determined to be of type PDB\n", "\u001b[0mcore.io.pdb.pdb_reader: \u001b[0mParsing 0 .pdb records with unknown format to search for Rosetta-specific comments.\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 23 88\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 23 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 88 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 23 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 88 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 130 204\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 130 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 204 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 130 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 204 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 230 351\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 230 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 351 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 230 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 351 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 254 339\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 254 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 339 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 254 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 339 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 288 304\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 288 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 304 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 288 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 304 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 300 318\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 300 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 318 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 300 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 318 CYD\n", "PDB file name: inputs/1jhl.clean.pdb\n", "Total residues: 353\n", "Sequence: DIELTQSPSYLVASPGETITINCRASKSISKSLAWYQEKPGKTNNLLIYSGSTLQSGIPSRFSGSGSGTDFTLTISSLEPEDFAMYICQQHNEYPWTFGGGTKLEIKRQVQLQQSGAELVRPGASVKLSCKASGYTFISYWINWVKQRPGQGLEWIGNIYPSDSYTNYNQKFKDKATLTVDKSSSTAYMQLSSPTSEDSAVYYCTRDDNYGAMDYWGQGTTVTVKVYGRCELAAAMKRMGLDNYRGYSLGNWVCAAKFESNFNTGATNRNTDGSTDYGILQINSRWWCNDGRTPGSKNLCHIPCSALLSSDITASVNCAKKIVSDGDGMNAWVAWRKHCKGTDVNVWIRGCRL\n", "Fold tree:\n", "FOLD_TREE EDGE 1 108 -1 EDGE 1 109 1 EDGE 109 224 -1 EDGE 1 225 2 EDGE 225 353 -1 \n" ] } ], "source": [ "from pyrosetta import * \n", "init()\n", "pose = pose_from_pdb(\"inputs/1jhl.clean.pdb\")\n", "testPose = Pose()\n", "testPose.assign(pose)\n", "print(testPose)" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "qTi7EVQn8Rv6" }, "source": [ "## **Step 1. Prepare the starting structure with FastRelax()**\n", "\n", "Properly relaxing a structure is crucial in design with Rosetta. A non relaxed structure may not overcome bad global energy well and therefore skew the following analysis on binding energy.\n", "\n", "A FastRelax() is used to relax the structrue. While we want to put the sturcture in its lowest energy state, we want to keep the backbone information from the crystal structure as much as possible (lowest RMSD). Therefore, we apply constrain_relax_to_start_coords(True) to FastRelax().\n", "\n", "Since FastRelax() is taking up a huge amount of resource, running it seems to crash the notebook, we commented out the \"apply\" part (the part that perform the relax) and print out the relaxMover() instead. We uploaded the relaxed structure to the input folder for furthre analysis.\n", "\n", "Coordinate constrained relax is a general prep. For a more advanced version of this preparation method, see the [ pareto-optimal method by Nivon, Morreti, and Baker ](https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0059004)\n", "\n" ] }, { "cell_type": "code", "execution_count": 15, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 85 }, "colab_type": "code", "executionInfo": { "elapsed": 274, "status": "ok", "timestamp": 1583520337756, "user": { "displayName": "Yuanhan Wu", "photoUrl": "", "userId": "03333451059275340958" }, "user_tz": 300 }, "id": "Fajoeayb8Rv7", "outputId": "e8a5826d-1f24-4a75-cead-b26402321408" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\n" ] } ], "source": [ "from pyrosetta.rosetta.protocols.relax import FastRelax\n", "\n", "relax = FastRelax()\n", "scorefxn = get_fa_scorefxn()\n", "relax.set_scorefxn(scorefxn)\n", "relax = rosetta.protocols.relax.FastRelax()\n", "relax.constrain_relax_to_start_coords(True)\n", "print(relax)\n", "#relax.apply(testPose)\n", "#testPose.dump_pdb('test.relax.pdb')" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "-ZuDYWJECc3p" }, "source": [ "### Writing Function in Python\n", "\n", "Functions are good ways to organize your code. Starting from this section I am introducing serveral functions to facilitate the protocol.\n", "\n", "To define a function in python, a \"def\" key word is used. A function can either returns a value or simply executing code blocks. A defined function can be called in main function or other sections of code too." ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "C5z5OqAc8RwP" }, "source": [ "## **Step 2. Write the function for mutation**\n", "\n", "This function utilizes the **ResidueSelectorMover()** as demonstrated by previous tutorials. Mutated position is allowed to be designed and repacked while the neighborhood residues are limited to repacked only. The final mutation will be performed with a **PackMover()**." ] }, { "cell_type": "code", "execution_count": 16, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 1000 }, "colab_type": "code", "executionInfo": { "elapsed": 3655, "status": "ok", "timestamp": 1583520344105, "user": { "displayName": "Yuanhan Wu", "photoUrl": "", "userId": "03333451059275340958" }, "user_tz": 300 }, "id": "VRirfC0d8RwQ", "outputId": "72303409-9834-4420-9186-5eb599d3f6a3" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.import_pose.import_pose: \u001b[0mFile 'inputs/1jhl.relax.pdb' automatically determined to be of type PDB\n", "\u001b[0mcore.io.pdb.pdb_reader: \u001b[0mParsing 359 .pdb records with unknown format to search for Rosetta-specific comments.\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 230 351\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 230 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 351 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 230 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 351 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 130 204\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 130 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 204 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 130 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 204 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 23 88\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 23 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 88 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 23 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 88 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 254 339\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 254 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 339 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 254 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 339 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 288 304\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 288 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 304 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 288 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 304 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mFound disulfide between residues 300 318\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 300 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 318 CYS\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 300 CYD\n", "\u001b[0mcore.conformation.Conformation: \u001b[0mcurrent variant for 318 CYD\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\n", "Old Energy: -1056.7706161583792 \n", "\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 1129 rotamers at 23 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\n", "New Energy: -1057.3165843559357 \n", "\n" ] } ], "source": [ "from pyrosetta.rosetta.core.pack.task import *\n", "from pyrosetta.rosetta.protocols import *\n", "from pyrosetta.rosetta.core.select import *\n", "\n", "def pack(pose, posi, amino, scorefxn):\n", "\n", " # Select Mutate Position\n", " mut_posi = pyrosetta.rosetta.core.select.residue_selector.ResidueIndexSelector()\n", " mut_posi.set_index(posi)\n", " #print(pyrosetta.rosetta.core.select.get_residues_from_subset(mut_posi.apply(pose)))\n", "\n", " # Select Neighbor Position\n", " nbr_selector = pyrosetta.rosetta.core.select.residue_selector.NeighborhoodResidueSelector()\n", " nbr_selector.set_focus_selector(mut_posi)\n", " nbr_selector.set_include_focus_in_subset(True)\n", " #print(pyrosetta.rosetta.core.select.get_residues_from_subset(nbr_selector.apply(pose)))\n", "\n", " # Select No Design Area\n", " not_design = pyrosetta.rosetta.core.select.residue_selector.NotResidueSelector(mut_posi)\n", " #print(pyrosetta.rosetta.core.select.get_residues_from_subset(not_design.apply(pose)))\n", "\n", " # The task factory accepts all the task operations\n", " tf = pyrosetta.rosetta.core.pack.task.TaskFactory()\n", "\n", " # These are pretty standard\n", " tf.push_back(pyrosetta.rosetta.core.pack.task.operation.InitializeFromCommandline())\n", " tf.push_back(pyrosetta.rosetta.core.pack.task.operation.IncludeCurrent())\n", " tf.push_back(pyrosetta.rosetta.core.pack.task.operation.NoRepackDisulfides())\n", "\n", " # Disable Packing\n", " prevent_repacking_rlt = pyrosetta.rosetta.core.pack.task.operation.PreventRepackingRLT()\n", " prevent_subset_repacking = pyrosetta.rosetta.core.pack.task.operation.OperateOnResidueSubset(prevent_repacking_rlt, nbr_selector, True )\n", " tf.push_back(prevent_subset_repacking)\n", "\n", " # Disable design\n", " tf.push_back(pyrosetta.rosetta.core.pack.task.operation.OperateOnResidueSubset(\n", " pyrosetta.rosetta.core.pack.task.operation.RestrictToRepackingRLT(),not_design))\n", "\n", " # Enable design\n", " aa_to_design = pyrosetta.rosetta.core.pack.task.operation.RestrictAbsentCanonicalAASRLT()\n", " aa_to_design.aas_to_keep(amino)\n", " tf.push_back(pyrosetta.rosetta.core.pack.task.operation.OperateOnResidueSubset(aa_to_design, mut_posi))\n", " \n", " # Create Packer\n", " packer = pyrosetta.rosetta.protocols.minimization_packing.PackRotamersMover()\n", " packer.task_factory(tf)\n", "\n", " #Perform The Move\n", " if not os.getenv(\"DEBUG\"):\n", " packer.apply(pose)\n", "\n", "#Load the previously-relaxed pose.\n", "relaxPose = pose_from_pdb(\"inputs/1jhl.relax.pdb\")\n", "\n", "#Clone it\n", "original = relaxPose.clone()\n", "scorefxn = get_score_function()\n", "print(\"\\nOld Energy:\", scorefxn(original),\"\\n\")\n", "pack(relaxPose, 130, 'A', scorefxn)\n", "print(\"\\nNew Energy:\", scorefxn(relaxPose),\"\\n\")\n", "\n", "#Set relaxPose back to original\n", "relaxPose = original.clone()\n" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "-scBuqg08RwW" }, "source": [ "### **Step 3. unbind()**\n", "This function is for binding energy analysis. To compute a binding energy, we need to score the total energy of a bound state structure, separate (unbind) the antigen and antibody and then score the unbound state total energy. The binding energy is given by **bound energy** - **unbound energy**. You can also use the **InterfaceAnalyzerMover (IAM)** , located in `rosetta.protocols.analysis`.\n", "\n", "- Benefits to unbind over IAM:\n", " - Quicker\n", " - Simpler\n", " \n", "- Disadvantages to unbind over IAM:\n", " - Specific foldtree needs to used, with a specific jump. For IAM - it is now foldtree independent, so you only need to know the chainIDs on each side of the interface. " ] }, { "cell_type": "code", "execution_count": 17, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 190 }, "colab_type": "code", "executionInfo": { "elapsed": 394, "status": "ok", "timestamp": 1583520348703, "user": { "displayName": "Yuanhan Wu", "photoUrl": "", "userId": "03333451059275340958" }, "user_tz": 300 }, "id": "iuqAC4i58RwX", "outputId": "9629cbe2-54a3-44a7-cfc9-38c40d92d357" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\n", "Bound State Score -1056.7706161583792 \n", "\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -24.7339 16.9267 23.6626\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\n", "Unbound State Score -998.7222028352029 \n", "\n", "dG -58.048413323176305 Rosetta Energy Units (REU)\n" ] } ], "source": [ "from pyrosetta.rosetta.protocols import *\n", "\n", "def unbind(pose, partners):\n", " STEP_SIZE = 100\n", " JUMP = 2\n", " docking.setup_foldtree(pose, partners, Vector1([-1,-1,-1]))\n", " trans_mover = rigid.RigidBodyTransMover(pose,JUMP)\n", " trans_mover.step_size(STEP_SIZE)\n", " trans_mover.apply(pose)\n", "\n", "\n", "##Reset the original pose\n", "relaxPose = original.clone()\n", "\n", "scorefxn = get_score_function()\n", "bound_score = scorefxn(relaxPose)\n", "print(\"\\nBound State Score\",bound_score,\"\\n\")\n", "unbind(relaxPose, \"HL_A\")\n", "unbound_score = scorefxn(relaxPose)\n", "\n", "print(\"\\nUnbound State Score\", unbound_score,\"\\n\")\n", "print('dG', bound_score - unbound_score, 'Rosetta Energy Units (REU)')\n" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "KxTre0Bw8Rwg" }, "source": [ "## **Step 4. wildtype()**\n", "\n", "An important metrics for evaluating binding improvement is the ratio of mutant binding energy to wild type binding energy. This function returns the wild type amino acids in a given position. " ] }, { "cell_type": "code", "execution_count": 34, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 34 }, "colab_type": "code", "executionInfo": { "elapsed": 358, "status": "ok", "timestamp": 1583520351607, "user": { "displayName": "Yuanhan Wu", "photoUrl": "", "userId": "03333451059275340958" }, "user_tz": 300 }, "id": "9jm9EKUe8Rwh", "outputId": "38996659-0b3a-4fbc-8e02-c82956165d29" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "C\n" ] } ], "source": [ "def wildtype(aatype = 'AA.aa_gly'):\n", " AA = ['G','A','L','M','F','W','K','Q','E','S','P'\n", " ,'V','I','C','Y','H','R','N','D','T']\n", "\n", " AA_3 = ['AA.aa_gly','AA.aa_ala','AA.aa_leu','AA.aa_met','AA.aa_phe','AA.aa_trp'\n", " ,'AA.aa_lys','AA.aa_gln','AA.aa_glu', 'AA.aa_ser','AA.aa_pro','AA.aa_val'\n", " ,'AA.aa_ile','AA.aa_cys','AA.aa_tyr','AA.aa_his','AA.aa_arg','AA.aa_asn'\n", " ,'AA.aa_asp','AA.aa_thr']\n", "\n", " for i in range(0, len(AA_3)):\n", " if(aatype == AA_3[i]):\n", " return AA[i]\n", "\n", "print(wildtype(str(relaxPose.aa(130))))\n" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Setp 4a. Exploration. \n", "\n", "We can also use some utility functions instead of this function. \n", "\n", "We can use the sequence STRING returned. Note that strings are indexed at 0 in Rosetta. " ] }, { "cell_type": "code", "execution_count": 28, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "DIELTQSPSYLVASPGETITINCRASKSISKSLAWYQEKPGKTNNLLIYSGSTLQSGIPSRFSGSGSGTDFTLTISSLEPEDFAMYICQQHNEYPWTFGGGTKLEIKRQVQLQQSGAELVRPGASVKLSCKASGYTFISYWINWVKQRPGQGLEWIGNIYPSDSYTNYNQKFKDKATLTVDKSSSTAYMQLSSPTSEDSAVYYCTRDDNYGAMDYWGQGTTVTVKVYGRCELAAAMKRMGLDNYRGYSLGNWVCAAKFESNFNTGATNRNTDGSTDYGILQINSRWWCNDGRTPGSKNLCHIPCSALLSSDITASVNCAKKIVSDGDGMNAWVAWRKHCKGTDVNVWIRGCRL\n", "\n", " C\n" ] } ], "source": [ "\n", "print(relaxPose.sequence())\n", "print(\"\\n\",relaxPose.sequence()[129])" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Now lets get some information fromt the ResidueType object that holds chemical information. \n" ] }, { "cell_type": "code", "execution_count": 29, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "CYS:disulfide (CYS, C):\n", "Base: CYS\n", " Properties: POLYMER PROTEIN CANONICAL_AA SC_ORBITALS METALBINDING DISULFIDE_BONDED ALPHA_AA L_AA\n", " Variant types: DISULFIDE\n", " Main-chain atoms: N CA C \n", " Backbone atoms: N CA C O H HA \n", " Side-chain atoms: CB SG 1HB 2HB \n", "\n" ] } ], "source": [ "print(relaxPose.residue_type(130))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Finally, lets get the residue from the type" ] }, { "cell_type": "code", "execution_count": 32, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "CYS\n", "CYS\n", "C\n" ] } ], "source": [ "resT = relaxPose.residue_type(130)\n", "\n", "print(resT.base_name())\n", "print(resT.name3())\n", "print(resT.name1())" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "HzVlvWse8Rwp" }, "source": [ "## **Step 5. Integrate functions for mutate and output**" ] }, { "cell_type": "code", "execution_count": 35, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 326 }, "colab_type": "code", "executionInfo": { "elapsed": 2264, "status": "ok", "timestamp": 1583520355487, "user": { "displayName": "Yuanhan Wu", "photoUrl": "", "userId": "03333451059275340958" }, "user_tz": 300 }, "id": "RV4M9rco8Rwq", "outputId": "2c5c0147-4023-44c2-f0ab-eecf4a4c8ebf" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 1129 rotamers at 23 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.443 35.3926 153.839\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 1129 rotamers at 23 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.443 35.3926 153.839\n" ] } ], "source": [ "def mutate(pose, posi, amino, partners):\n", " #main function for mutation\n", " CSV_PREFIX = 'notec'\n", " PDB_PREFIX = 'notep'\n", "\n", " #Initiate test pose\n", " testPose = Pose()\n", " testPose.assign(pose)\n", "\n", " #Initiate energy function\n", " scorefxn = get_fa_scorefxn()\n", " unbind(testPose, partners)\n", " native_ub = scorefxn(testPose)\n", " testPose.assign(pose)\n", " \n", " #Variables initiation\n", " content = ''\n", " name = CSV_PREFIX + str(posi)+str(amino) + '.csv'\n", " pdbname = PDB_PREFIX + str(posi)+str(amino) + '.pdb'\n", " wt = wildtype(str(pose.aa(posi)))\n", "\n", " pack(testPose, posi, amino, scorefxn)\n", " testPose.dump_pdb(pdbname)\n", " bound = scorefxn(testPose)\n", " unbind(testPose, partners)\n", " unbound = scorefxn(testPose)\n", " binding = unbound - bound\n", " testPose.assign(pose)\n", "\n", " if (wt == amino):\n", " wt_energy = binding\n", " else:\n", " pack(testPose, posi, wt, scorefxn)\n", " wtbound = scorefxn(testPose)\n", " unbind(testPose, partners)\n", " wtunbound = scorefxn(testPose)\n", " wt_energy = wtunbound - wtbound\n", " testPose.assign(pose)\n", "\n", " content=(content+str(pose.pdb_info().pose2pdb(posi))+','+str(amino)+','\n", " +str(native_ub)+','+str(bound)+','+str(unbound)+','+str(binding)+','\n", " +str(wt_energy)+','+str(wt)+','+str(binding/wt_energy)+'\\n')\n", "\n", " f = open(name,'w+')\n", " f.write(content)\n", " f.close()\n", "\n", "mutate(relaxPose, 130, 'A', 'HL_A')\n" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "6eaD1Qmo8Rwt" }, "source": [ "## **Step 6. Loop through interface positions**\n", "\n", "The following code loop through all heavy chain and light chain positions mutating them into all 20 amino acids. The actual run may again crash the notebook. \n", "\n", "You may output the data however you wish. pose.scores() will have the data, maps and pandas Dataframes can also be used. Here, we will simply output energy information of each mutation in form of csv files and cat them into one file for future analysis. An output file is uploaded to the input folder for the R analysis. \n", "\n", "In real work setting, parallelization can be achieve. Please see the PyRosetta in Parellel chapter. For this task, you not necessarily need to finish the whole loop. We have a finished version in the inputs folder.\n" ] }, { "cell_type": "code", "execution_count": 41, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 1000 }, "colab_type": "code", "executionInfo": { "elapsed": 234651, "status": "ok", "timestamp": 1583520593140, "user": { "displayName": "Yuanhan Wu", "photoUrl": "", "userId": "03333451059275340958" }, "user_tz": 300 }, "id": "xBR7u2b12th1", "outputId": "942e5882-0c8e-46a9-de58-c8666dfe012a" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "/Users/jadolfbr/Documents/Rosetta/PyRosetta.notebooks/notebooks/outputs/NNK_outputs\n", "\n", "Mutating Position: 92 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 553 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.46 35.37 153.822\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 553 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.452 35.3806 153.83\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 553 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.424 35.4115 153.858\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 554 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.429 35.4024 153.854\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 555 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.419 35.4182 153.863\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 556 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.404 35.4248 153.879\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 554 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.412 35.4202 153.87\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 556 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.43 35.4017 153.852\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 555 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.437 35.3975 153.844\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 606 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.45 35.3847 153.832\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 553 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.444 35.3957 153.836\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 553 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.436 35.4004 153.846\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 553 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.429 35.4068 153.853\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 555 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.45 35.3849 153.832\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.415 35.4227 153.867\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 567 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.429 35.4067 153.853\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 555 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.406 35.4288 153.877\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.446 35.3881 153.835\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 570 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3941 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 558 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3968 153.841\n", "\n", "Mutating Position: 85 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 346 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.415 35.3752 153.873\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 346 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.424 35.3789 153.863\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 348 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.446 35.398 153.834\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 348 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.457 35.3963 153.822\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 351 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.465 35.4247 153.809\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 361 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.456 35.4072 153.822\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 368 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.443 35.3935 153.839\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 360 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.387 153.843\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 399 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.427 35.3803 153.859\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 346 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3795 153.844\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 346 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3886 153.842\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 347 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.45 35.3939 153.83\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 351 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.426 35.3809 153.86\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 351 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.458 35.4028 153.82\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 368 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.446 35.3907 153.835\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 372 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.462 35.418 153.813\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.437 35.3843 153.846\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 353 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.428 35.3847 153.857\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 381 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.434 35.3861 153.85\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 355 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\n", "Mutating Position: 68 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.426 35.4069 153.857\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 500 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.376 35.434 153.911\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 506 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.387 35.4307 153.898\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 503 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.368 35.4325 153.92\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 506 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.345 35.4465 153.944\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 516 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.353 35.444 153.935\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 518 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.387 35.4245 153.899\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 511 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.397 35.422 153.887\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 549 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.42 35.4102 153.862\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 500 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.402 35.4162 153.882\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.394 35.4275 153.89\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 500 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.378 35.4356 153.907\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 504 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.42 35.4101 153.863\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 508 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.361 35.434 153.927\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 524 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.385 35.4251 153.901\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 521 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.339 35.45 153.951\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 509 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.403 35.4185 153.881\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 505 rotamers at 17 positions.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.415 35.4125 153.869\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 534 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.404 35.4179 153.88\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 499 rotamers at 17 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\n", "Mutating Position: 53 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 333 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.453 35.4244 153.822\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 333 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.448 35.4129 153.83\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 335 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.426 35.3765 153.86\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 343 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.433 35.382 153.852\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 337 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.433 35.3607 153.854\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 342 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.41 35.3503 153.883\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 352 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.418 35.3668 153.871\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 358 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.436 35.3767 153.849\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 349 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.436 35.3931 153.846\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 368 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.445 35.4095 153.833\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 333 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.436 35.3998 153.845\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 333 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.436 35.3879 153.847\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 334 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.429 35.3765 153.857\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.447 35.408 153.832\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 342 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.432 35.3544 153.856\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 354 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.438 35.377 153.847\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 359 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.417 35.3495 153.875\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 342 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.438 35.3981 153.843\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 340 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.443 35.4045 153.837\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 369 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3954 153.841\n", "\n", "Mutating Position: 5 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 259 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.452 35.3522 153.833\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 259 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.447 35.3703 153.837\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 262 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.43 35.4327 153.848\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 270 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.434 35.4183 153.846\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 263 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.428 35.4442 153.848\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 265 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.425 35.4771 153.848\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 281 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.429 35.4603 153.845\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 282 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.432 35.4206 153.847\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 272 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.438 35.4018 153.843\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 312 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.445 35.3759 153.838\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 259 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.437 35.4004 153.844\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 259 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.437 35.4085 153.844\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 261 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.43 35.4296 153.849\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 264 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.445 35.3775 153.838\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 268 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.426 35.4528 153.85\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 284 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.433 35.4218 153.845\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 286 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.422 35.478 153.851\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 270 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.439 35.3978 153.842\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 266 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3873 153.84\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 295 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\n", "Mutating Position: 45 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 585 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.425 35.4217 153.855\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 585 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.433 35.4117 153.848\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 616 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.454 35.3754 153.828\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 692 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.451 35.3808 153.831\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 640 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.485 35.3651 153.794\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 650 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.497 35.3418 153.783\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 820 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.466 35.3568 153.817\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 831 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.449 35.382 153.833\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 742 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.445 35.3921 153.837\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 746 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.435 35.4081 153.846\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 585 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.449 35.4013 153.831\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 587 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.449 35.3895 153.832\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 607 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.458 35.3775 153.823\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 638 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.435 35.4078 153.846\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 676 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.489 35.3598 153.79\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 832 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.473 35.3769 153.806\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 821 rotamers at 18 positions.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.469 35.3417 153.815\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 635 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.437 35.4034 153.844\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 692 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3967 153.839\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 711 rotamers at 18 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\n", "Mutating Position: 44 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 381 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.415 35.3964 153.87\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 381 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.424 35.3941 153.86\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 382 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.457 35.3952 153.822\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3911 153.84\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 384 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.463 35.3989 153.815\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 386 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.474 35.4059 153.801\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 397 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.454 35.3936 153.825\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 414 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3941 153.839\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 402 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.393 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 416 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.431 35.3942 153.852\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 381 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.444 35.3894 153.838\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 383 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3886 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 383 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.449 35.3893 153.832\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 386 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.427 35.3936 153.857\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 388 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.466 35.4007 153.811\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 394 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.452 35.3965 153.828\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 406 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.462 35.4021 153.816\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 388 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.435 35.3946 153.848\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 416 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.435 35.392 153.848\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 392 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\n", "Mutating Position: 42 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 315 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.383 35.4516 153.899\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 315 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.397 35.4422 153.885\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 317 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.434 35.4089 153.846\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 325 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.423 35.4152 153.858\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 319 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.448 35.4022 153.831\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 321 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.467 35.3778 153.812\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.427 35.4151 153.854\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 328 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.417 35.4242 153.864\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 350 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.401 35.4391 153.88\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 315 rotamers at 11 positions.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.422 35.4311 153.857\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 315 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.424 35.4212 153.856\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 316 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.438 35.4101 153.842\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 320 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.401 35.4391 153.881\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 324 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.453 35.3967 153.826\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 336 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.433 35.4145 153.847\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 339 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.447 35.3866 153.835\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 326 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.417 35.4281 153.864\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 322 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.407 35.4347 153.874\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 350 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.414 35.4284 153.866\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 338 rotamers at 11 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.3951 153.84\n", "\n", "Mutating Position: 32 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 380 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.451 35.3922 153.829\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 380 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.444 35.3961 153.837\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 393 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.421 35.4027 153.863\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 452 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.428 35.4027 153.855\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 420 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.415 35.4007 153.869\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 422 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.411 35.3942 153.875\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 541 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.412 35.4087 153.872\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 545 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.425 35.3981 153.859\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 498 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.431 35.3983 153.851\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 380 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.428 35.4044 153.854\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 382 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.43 35.4019 153.852\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 397 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.423 35.4014 153.861\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 433 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 455 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.412 35.4002 153.873\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.424 35.4 153.86\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 514 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.414 35.4073 153.87\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.433 35.4 153.849\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 430 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.439 35.3975 153.843\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 487 rotamers at 19 positions.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.436 35.4003 153.846\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 19 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\n", "Mutating Position: 31 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 534 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.509 35.4048 153.76\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 534 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.498 35.4043 153.773\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 534 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.465 35.3956 153.813\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 538 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.468 35.3984 153.809\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 534 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.45 35.4056 153.829\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 536 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.43 35.408 153.851\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.466 35.4021 153.81\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 540 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.476 35.4029 153.799\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 569 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.494 35.4046 153.777\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 534 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.478 35.4077 153.796\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 534 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.474 35.4022 153.801\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 534 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.461 35.4025 153.816\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 536 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.493 35.4038 153.779\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 537 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.444 35.4056 153.835\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 543 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.465 35.4058 153.811\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 543 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.43 35.3936 153.853\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 537 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.48 35.404 153.794\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 537 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.49 35.4026 153.783\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 569 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.481 35.4052 153.793\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 542 rotamers at 16 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3971 153.84\n", "\n", "Mutating Position: 22 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 471 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.458 35.3767 153.824\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 471 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.451 35.3853 153.831\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 472 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.426 35.4069 153.856\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.433 35.4061 153.848\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 475 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.422 35.4056 153.86\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 478 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.406 35.4147 153.878\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 487 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.415 35.4186 153.868\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 489 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.43 35.4037 153.851\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 486 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.437 35.3985 153.844\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 524 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.449 35.3884 153.832\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 471 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.443 35.3984 153.838\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 471 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.435 35.4017 153.846\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 473 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.427 35.4105 153.855\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 476 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.448 35.3872 153.834\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 476 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.419 35.4068 153.864\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 494 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.431 35.4001 153.851\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 498 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.407 35.4258 153.875\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 478 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.445 35.3898 153.836\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 488 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3953 153.84\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 482 rotamers at 13 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.3953 153.841\n", "\n", "Mutating Position: 108 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 79 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.376 35.4324 153.91\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 79 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.387 35.4301 153.898\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 81 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.424 35.4211 153.857\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 90 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.414 35.4242 153.867\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 82 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.426 35.4116 153.856\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 88 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.444 35.3974 153.837\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 100 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.439 35.412 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 104 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.413 35.416 153.87\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 93 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.408 35.426 153.875\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 132 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.391 35.4289 153.894\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 79 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.409 35.4367 153.871\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 80 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.41 35.4233 153.873\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 82 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.422 35.4199 153.859\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 84 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.39 35.4288 153.894\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 86 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.434 35.4195 153.845\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 98 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.414 35.4173 153.869\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 90 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.402 35.4245 153.882\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 85 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.395 35.4282 153.889\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 114 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.402 35.4258 153.881\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 110 rotamers at 6 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\n", "Mutating Position: 100 \n", "\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.412 153.837\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 444 rotamers at 15 positions.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.444 35.4684 153.827\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 452 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.4548 153.833\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 447 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.4784 153.827\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 447 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.438 35.5067 153.828\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 460 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.44 35.4932 153.827\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 472 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.4577 153.83\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 456 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.4433 153.832\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 478 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.4165 153.836\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.4343 153.835\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 445 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.445 35.4465 153.829\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 446 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.447 35.4656 153.824\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 448 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.4185 153.836\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 451 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.486 153.827\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 460 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.4583 153.831\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 463 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.439 35.5092 153.827\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 452 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.4372 153.833\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 448 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.442 35.4245 153.835\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3952 153.841\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 460 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating PDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.443 35.4346 153.833\n", "\u001b[0mprotocols.minimization_packing.PackRotamersMover: \u001b[0m\u001b[1m[ WARNING ]\u001b[0m undefined ScoreFunction -- creating a default one\n", "\u001b[0mcore.scoring.ScoreFunctionFactory: \u001b[0mSCOREFUNCTION: \u001b[32mref2015\u001b[0m\n", "\u001b[0mcore.pack.task: \u001b[0mPacker task: initialize from command line()\n", "\u001b[0mcore.pack.pack_rotamers: \u001b[0mbuilt 443 rotamers at 15 positions.\n", "\u001b[0mcore.pack.interaction_graph.interaction_graph_factory: \u001b[0mInstantiating DensePDInteractionGraph\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (before): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -100.087 26.161 88.7517\n", "\u001b[0mprotocols.moves.RigidBodyMover: \u001b[0mTranslate: Jump (after): RT 0.552606 0.336448 0.762515 -0.674731 0.717663 0.172329 -0.489249 -0.609723 0.623597 -175.441 35.3958 153.841\n" ] } ], "source": [ "#NOTE - This takes a very long time!! \n", "# You may skip this block to continue the tutorial with pre-configured outputs.\n", "if not os.getenv(\"DEBUG\"):\n", " for i in [92,85,68,53,5,45,44,42,32,31,22,108,100]:\n", " print(\"\\nMutating Position: \",str(i),\"\\n\")\n", " for j in ['G','A','L','M','F','W','K','Q','E','S','P','V','I','C','Y','H','R','N','D','T']:\n", " mutate(relaxPose, i, j, 'HL_A')" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "_t7PqsI2rtR4" }, "source": [ "Merging output csv files for binding energy analysis in R" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "iCJ5MTrX2zEt" }, "source": [ "## **Analysis of binding data**\n", "After gathering summarized binding energy information, we use pandas for filtering and visualization. We filtered out lower unbound energy structures, those that have higher unbound state total energy than native and make a heatmap from the filtered data. In case you don't want to finish the for loop at Step 8, we uploaded a finished version of merged output csv to the inputs folder named \"note_output.csv\"." ] }, { "cell_type": "code", "execution_count": 42, "metadata": { "colab": {}, "colab_type": "code", "id": "0AgWCFvhxsnf" }, "outputs": [], "source": [ "#import modules need for analysis\n", "import pandas as pd\n", "%matplotlib inline\n", "import matplotlib.pyplot as plt \n", "import seaborn as sns" ] }, { "cell_type": "code", "execution_count": 45, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 255 }, "colab_type": "code", "executionInfo": { "elapsed": 326, "status": "ok", "timestamp": 1583520671800, "user": { "displayName": "Yuanhan Wu", "photoUrl": "", "userId": "03333451059275340958" }, "user_tz": 300 }, "id": "sSuEU5sL3HM0", "outputId": "1a1c9762-354a-4a39-91a5-8865f716490f" }, "outputs": [], "source": [ "csv_file_name = 'inputs/note_output.csv'" ] }, { "cell_type": "code", "execution_count": 54, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 627 }, "colab_type": "code", "executionInfo": { "elapsed": 1057, "status": "ok", "timestamp": 1583520676206, "user": { "displayName": "Yuanhan Wu", "photoUrl": "", "userId": "03333451059275340958" }, "user_tz": 300 }, "id": "Yhza0hnjxyUO", "outputId": "2958d5ad-464a-44b5-f3fe-1b82168c2f12" }, "outputs": [ { "data": { "image/png": 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\n", "text/plain": [ "

" ] }, "metadata": { "needs_background": "light" }, "output_type": "display_data" } ], "source": [ "#Generating heatmaps\n", "\n", "UNBOUND_CUTOFF = -995\n", "RATIO_CUTOFF = 1.001\n", "\n", "#load the data into a pandas dataframe\n", "df = pd.read_csv(csv_file_name, names='Position Amino.Acid Native Bound Unbound Binding WT_Binding WT Ratio'.split(), index_col=False )\n", "#Add wildtype AA to position (for display)\n", "df['Position_WT_aa'] = df.Position + ' (' + df.WT + ')' \n", "\n", "#filter values\n", "df = df.query(f'Unbound<{UNBOUND_CUTOFF} and Ratio>{RATIO_CUTOFF}')\n", "\n", "# convert from tidy format (https://en.wikipedia.org/wiki/Tidy_data) to a wider format\n", "df = pd.pivot_table(df, values='Ratio', \n", " index=['Position_WT_aa'], \n", " columns='Amino.Acid')\n", "\n", "#plot the heatmap\n", "f, ax = plt.subplots(figsize=(10, 10))\n", "sns.heatmap(df, cmap='coolwarm', linewidths= 1, linecolor='lightgray')\n", "plt.xlabel('Amino acid mutation');\n", "plt.ylabel('Position chain and wild type AA');\n", "sns.set_context(\"talk\") #make labels bigger" ] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "qwh88WH88Ry3" }, "source": [ "# See Also\n", "\n", "Note these may not be available in PyRosetta through code or even by xml (remodel), but they are extremely useful tools when doing denovo protein design - and you should be aware of them.\n", "\n", "- **RosettaRemodel**\n", " - https://www.rosettacommons.org/docs/latest/application_documentation/design/rosettaremodel\n", " \n", " \n", "- **Sewing**\n", "\n", " - https://www.rosettacommons.org/docs/latest/scripting_documentation/RosettaScripts/composite_protocols/sewing/SEWING\n", " \n", " \n", "- **Parametric Design**\n", " - Previous Workshop!" ] }, { "cell_type": "code", "execution_count": 0, "metadata": { "colab": {}, "colab_type": "code", "id": "LS-hp8ED8Ry4" }, "outputs": [], "source": [] }, { "cell_type": "markdown", "metadata": { "colab_type": "text", "id": "g9zM5zSF8Ry5" }, "source": [ "\n", "< [*De Novo* Protein Design with PyRosetta](http://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/06.07-Introduction-to-DeNovo-protein-design.ipynb) | [Contents](toc.ipynb) | [Index](index.ipynb) | [Docking](http://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/07.00-Protein-Docking.ipynb) >

\"Open" ] } ], "metadata": { "colab": { "collapsed_sections": [], "name": "06.08-Point-Mutation-Scan.ipynb", "provenance": [ { "file_id": "1PzHopHLzecnVu79L-A-cxq60KZ5flA2v", "timestamp": 1581890019994 } ] }, "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.6.1" }, "toc": { "base_numbering": 1, "nav_menu": {}, "number_sections": true, "sideBar": true, "skip_h1_title": false, "title_cell": "Table of Contents", "title_sidebar": "Contents", "toc_cell": false, "toc_position": {}, "toc_section_display": true, "toc_window_display": false } }, "nbformat": 4, "nbformat_minor": 1 }