REMARK FILENAME="test.pdb" REMARK ================================================================ REMARK overall,bonds,angles,impropers,vdw REMARK energies: 0.813309, 6.626787E-02, 0.747041, 4.099165E-09, 7.625618E-11 REMARK ================================================================ REMARK bonds,angles,impropers REMARK rms-d: 8.989687E-04,0.182045,2.320066E-05 REMARK ================================================================ REMARK produced by nmr/generate_template.inp REMARK DATE:24-May-2004 15:58:37 created by user: abonvin REMARK VERSION:1.1 ATOM 1 FE HEC 400 3.565 0.487 0.949 1.00 0.00 ATOM 2 NA HEC 400 2.428 0.067 -0.589 1.00 0.00 ATOM 3 NB HEC 400 2.047 1.349 1.835 1.00 0.00 ATOM 4 NC HEC 400 4.701 0.907 2.487 1.00 0.00 ATOM 5 ND HEC 400 5.083 -0.375 0.062 1.00 0.00 ATOM 6 C1A HEC 400 2.777 -0.593 -1.748 1.00 0.00 ATOM 7 CHA HEC 400 4.031 -1.080 -2.015 1.00 0.00 ATOM 8 HA HEC 400 4.181 -1.584 -2.970 1.00 0.00 ATOM 9 C4D HEC 400 5.111 -0.982 -1.176 1.00 0.00 ATOM 10 C1B HEC 400 0.758 1.490 1.367 1.00 0.00 ATOM 11 CHB HEC 400 0.320 1.028 0.153 1.00 0.00 ATOM 12 HB HEC 400 -0.725 1.202 -0.104 1.00 0.00 ATOM 13 C4A HEC 400 1.093 0.363 -0.765 1.00 0.00 ATOM 14 C1C HEC 400 4.353 1.567 3.646 1.00 0.00 ATOM 15 CHC HEC 400 3.099 2.054 3.913 1.00 0.00 ATOM 16 HC HEC 400 2.949 2.558 4.867 1.00 0.00 ATOM 17 C4B HEC 400 2.019 1.956 3.073 1.00 0.00 ATOM 18 C1D HEC 400 6.372 -0.516 0.530 1.00 0.00 ATOM 19 CHD HEC 400 6.810 -0.054 1.745 1.00 0.00 ATOM 20 HD HEC 400 7.855 -0.228 2.001 1.00 0.00 ATOM 21 C4C HEC 400 6.037 0.611 2.662 1.00 0.00 ATOM 22 C2A HEC 400 1.657 -0.708 -2.647 1.00 0.00 ATOM 23 CAA HEC 400 1.655 -1.356 -3.989 1.00 0.00 ATOM 24 HAA1 HEC 400 0.763 -1.959 -4.084 1.00 0.00 ATOM 25 HAA2 HEC 400 2.520 -1.997 -4.069 1.00 0.00 ATOM 26 CBA HEC 400 1.688 -0.336 -5.128 1.00 0.00 ATOM 27 HBA1 HEC 400 0.817 0.300 -5.068 1.00 0.00 ATOM 28 HBA2 HEC 400 1.689 -0.855 -6.076 1.00 0.00 ATOM 29 CGA HEC 400 2.952 0.518 -5.012 1.00 0.00 ATOM 30 O1A HEC 400 3.380 1.048 -6.024 1.00 0.00 ATOM 31 O2A HEC 400 3.469 0.628 -3.913 1.00 0.00 ATOM 32 C3A HEC 400 0.609 -0.113 -2.035 1.00 0.00 ATOM 33 CMA HEC 400 -0.775 0.023 -2.569 1.00 0.00 ATOM 34 HMA1 HEC 400 -0.815 -0.376 -3.572 1.00 0.00 ATOM 35 HMA2 HEC 400 -1.053 1.067 -2.586 1.00 0.00 ATOM 36 HMA3 HEC 400 -1.460 -0.522 -1.937 1.00 0.00 ATOM 37 C2B HEC 400 -0.075 2.186 2.315 1.00 0.00 ATOM 38 CMB HEC 400 -1.518 2.521 2.156 1.00 0.00 ATOM 39 HMB1 HEC 400 -1.899 2.055 1.259 1.00 0.00 ATOM 40 HMB2 HEC 400 -1.633 3.592 2.081 1.00 0.00 ATOM 41 HMB3 HEC 400 -2.068 2.158 3.011 1.00 0.00 ATOM 42 C3B HEC 400 0.710 2.476 3.377 1.00 0.00 ATOM 43 CAB HEC 400 0.302 3.192 4.617 1.00 0.00 ATOM 44 HAB HEC 400 0.638 4.217 4.569 1.00 0.00 ATOM 45 CBB HEC 400 0.841 2.537 5.891 1.00 0.00 ATOM 46 HBB1 HEC 400 1.196 1.544 5.662 1.00 0.00 ATOM 47 HBB2 HEC 400 0.052 2.477 6.626 1.00 0.00 ATOM 48 HBB3 HEC 400 1.654 3.129 6.283 1.00 0.00 ATOM 49 C2C HEC 400 5.472 1.682 4.545 1.00 0.00 ATOM 50 CMC HEC 400 5.475 2.330 5.886 1.00 0.00 ATOM 51 HMC1 HEC 400 4.622 2.987 5.970 1.00 0.00 ATOM 52 HMC2 HEC 400 6.383 2.902 6.008 1.00 0.00 ATOM 53 HMC3 HEC 400 5.421 1.571 6.653 1.00 0.00 ATOM 54 C3C HEC 400 6.520 1.087 3.932 1.00 0.00 ATOM 55 CAC HEC 400 7.905 0.951 4.467 1.00 0.00 ATOM 56 HAC HEC 400 8.472 1.838 4.228 1.00 0.00 ATOM 57 CBC HEC 400 7.941 0.712 5.978 1.00 0.00 ATOM 58 HBC1 HEC 400 6.953 0.450 6.325 1.00 0.00 ATOM 59 HBC2 HEC 400 8.271 1.611 6.476 1.00 0.00 ATOM 60 HBC3 HEC 400 8.626 -0.094 6.198 1.00 0.00 ATOM 61 C2D HEC 400 7.204 -1.212 -0.417 1.00 0.00 ATOM 62 CMD HEC 400 8.647 -1.547 -0.258 1.00 0.00 ATOM 63 HMD1 HEC 400 8.984 -1.233 0.719 1.00 0.00 ATOM 64 HMD2 HEC 400 9.221 -1.036 -1.017 1.00 0.00 ATOM 65 HMD3 HEC 400 8.783 -2.613 -0.360 1.00 0.00 ATOM 66 C3D HEC 400 6.419 -1.502 -1.479 1.00 0.00 ATOM 67 CAD HEC 400 6.828 -2.218 -2.720 1.00 0.00 ATOM 68 HAD1 HEC 400 5.945 -2.603 -3.208 1.00 0.00 ATOM 69 HAD2 HEC 400 7.468 -3.046 -2.451 1.00 0.00 ATOM 70 CBD HEC 400 7.577 -1.310 -3.697 1.00 0.00 ATOM 71 HBD1 HEC 400 8.323 -1.887 -4.225 1.00 0.00 ATOM 72 HBD2 HEC 400 8.059 -0.513 -3.150 1.00 0.00 ATOM 73 CGD HEC 400 6.588 -0.715 -4.701 1.00 0.00 ATOM 74 O1D HEC 400 6.218 -1.418 -5.626 1.00 0.00 ATOM 75 O2D HEC 400 6.218 0.435 -4.527 1.00 0.00 END