REMARK MAPLE ncaa refined frcmod MASS LX 14.010 LY 1.008 LZ 12.010 M5 12.010 M8 12.010 M9 12.010 MB 14.010 MF 12.010 MQ 12.010 MO 12.010 ML 12.010 MJ 12.010 MH 12.010 MI 1.008 MK 1.008 MM 1.008 MP 1.008 ME 1.008 MA 1.008 M6 1.008 M7 1.008 M3 1.008 MR 12.010 MS 16.000 BOND LX-LY 485.172 1.0128 LX-LZ 260.074 1.4454 LZ-M3 359.707 1.0902 LZ-M5 200.818 1.5339 LZ-MR 173.972 1.5802 M5-M6 351.427 1.0911 M5-M7 347.664 1.0921 M5-M8 262.451 1.4983 M8-M9 475.334 1.3614 M8-MQ 274.613 1.4467 M9-MA 396.826 1.0789 M9-MB 348.599 1.3777 MB-ME 529.757 1.0014 MB-MF 340.704 1.3762 MF-MH 372.948 1.3966 MF-MQ 339.250 1.4045 MH-MI 380.570 1.0825 MH-MJ 431.786 1.3763 MJ-MK 380.674 1.0826 MJ-ML 355.271 1.4052 ML-MM 380.840 1.0825 ML-MO 423.892 1.3782 MO-MP 383.881 1.0824 MO-MQ 365.351 1.4000 MR-MS 635.068 1.2421 C -LX 490.000 1.3350 ff14SB/gaff2 peptide boundary MR-N 490.000 1.3350 ff14SB/gaff2 peptide boundary ANGLE LX-LZ-M3 50.407 109.972 LX-LZ-M5 124.890 114.235 LX-LZ-MR 111.865 109.703 LY-LX-LZ 34.837 120.703 LZ-M5-M6 52.799 107.077 LZ-M5-M7 38.606 107.409 LZ-M5-M8 100.798 114.893 LZ-MR-MS 69.238 119.826 M3-LZ-M5 38.113 109.888 M3-LZ-MR 70.377 102.402 M5-LZ-MR 146.149 109.990 M5-M8-M9 64.763 125.864 M5-M8-MQ 69.572 128.045 M6-M5-M7 38.906 106.872 M6-M5-M8 46.472 110.365 M7-M5-M8 45.217 109.871 M8-M9-MA 34.121 128.892 M8-M9-MB 62.655 110.344 M8-MQ-MF 85.063 107.184 M8-MQ-MO 87.222 133.805 M9-M8-MQ 70.150 106.073 M9-MB-ME 31.823 125.182 M9-MB-MF 73.443 108.798 MA-M9-MB 34.314 120.740 MB-MF-MH 87.919 130.181 MB-MF-MQ 85.360 107.569 ME-MB-MF 33.432 125.338 MF-MH-MI 32.453 121.358 MF-MH-MJ 80.869 117.524 MF-MQ-MO 98.388 118.997 MH-MF-MQ 108.749 122.199 MH-MJ-MK 33.001 119.623 MH-MJ-ML 104.984 121.198 MI-MH-MJ 34.597 121.102 MJ-ML-MM 33.254 119.399 MJ-ML-MO 106.478 121.006 MK-MJ-ML 33.692 119.175 ML-MO-MP 34.909 120.658 ML-MO-MQ 81.077 119.034 MM-ML-MO 32.993 119.582 MP-MO-MQ 32.157 120.251 O -C -LX 80.000 122.900 ff14SB/gaff2 peptide boundary CX-C -LX 70.000 116.600 ff14SB/gaff2 peptide boundary C -LX-LZ 50.000 121.900 ff14SB/gaff2 peptide boundary C -LX-LY 50.000 120.000 ff14SB/gaff2 peptide boundary MS-MR-N 80.000 122.900 ff14SB/gaff2 peptide boundary LZ-MR-N 70.000 116.600 ff14SB/gaff2 peptide boundary MR-N -H 50.000 120.000 ff14SB/gaff2 peptide boundary MR-N -CX 50.000 121.900 ff14SB/gaff2 peptide boundary DIHE LX-LZ-M5-M6 1 0.1556 0.000 3.000 LX-LZ-M5-M7 1 0.1556 0.000 3.000 LX-LZ-M5-M8 1 0.1556 0.000 3.000 LX-LZ-MR-MS 1 0.0000 180.000 2.000 LY-LX-LZ-M3 1 0.0000 0.000 2.000 LY-LX-LZ-M5 1 0.0000 0.000 2.000 LY-LX-LZ-MR 1 0.0000 0.000 2.000 LZ-M5-M8-M9 1 0.4388 -87.068 -3.000 LZ-M5-M8-M9 1 0.0559 158.271 -1.000 LZ-M5-M8-M9 1 0.5255 -59.433 -2.000 LZ-M5-M8-M9 1 0.9310 -30.146 4.000 LZ-M5-M8-MQ 1 0.3144 -134.414 -3.000 LZ-M5-M8-MQ 1 0.6264 128.405 -1.000 LZ-M5-M8-MQ 1 0.7870 -142.634 -2.000 LZ-M5-M8-MQ 1 0.6136 167.550 4.000 M3-LZ-M5-M6 1 0.1556 0.000 3.000 M3-LZ-M5-M7 1 0.1556 0.000 3.000 M3-LZ-M5-M8 1 0.1556 0.000 3.000 M3-LZ-MR-MS 1 0.8000 0.000 -1.000 M3-LZ-MR-MS 1 0.0000 0.000 -2.000 M3-LZ-MR-MS 1 0.0800 180.000 3.000 M5-LZ-MR-MS 1 0.0000 180.000 2.000 M5-M8-M9-MA 1 4.0000 180.000 2.000 M5-M8-M9-MB 1 4.0000 180.000 2.000 M5-M8-MQ-MF 1 0.7000 180.000 2.000 M5-M8-MQ-MO 1 0.7000 180.000 2.000 M6-M5-LZ-MR 1 0.1556 0.000 3.000 M6-M5-M8-M9 1 0.7809 -114.653 -3.000 M6-M5-M8-M9 1 0.3386 -59.900 -1.000 M6-M5-M8-M9 1 0.4024 75.091 -2.000 M6-M5-M8-M9 1 0.5684 177.182 4.000 M6-M5-M8-MQ 1 0.9927 -88.052 -3.000 M6-M5-M8-MQ 1 0.4188 -40.602 -1.000 M6-M5-M8-MQ 1 1.0352 25.237 -2.000 M6-M5-M8-MQ 1 1.2248 -17.597 4.000 M7-M5-LZ-MR 1 0.1556 0.000 3.000 M7-M5-M8-M9 1 0.7809 -114.653 -3.000 M7-M5-M8-M9 1 0.3386 -59.900 -1.000 M7-M5-M8-M9 1 0.4024 75.091 -2.000 M7-M5-M8-M9 1 0.5684 177.182 4.000 M7-M5-M8-MQ 1 0.9927 -88.052 -3.000 M7-M5-M8-MQ 1 0.4188 -40.602 -1.000 M7-M5-M8-MQ 1 1.0352 25.237 -2.000 M7-M5-M8-MQ 1 1.2248 -17.597 4.000 M8-M5-LZ-MR 1 0.1556 0.000 3.000 M8-M9-MB-ME 1 1.7000 180.000 2.000 M8-M9-MB-MF 1 1.7000 180.000 2.000 M8-MQ-MF-MB 1 3.6250 180.000 2.000 M8-MQ-MF-MH 1 3.6250 180.000 2.000 M8-MQ-MO-ML 1 3.6250 180.000 2.000 M8-MQ-MO-MP 1 3.6250 180.000 2.000 M9-M8-MQ-MF 1 0.7000 180.000 2.000 M9-M8-MQ-MO 1 0.7000 180.000 2.000 M9-MB-MF-MH 1 0.3000 180.000 2.000 M9-MB-MF-MQ 1 0.3000 180.000 2.000 MA-M9-M8-MQ 1 4.0000 180.000 2.000 MA-M9-MB-ME 1 1.7000 180.000 2.000 MA-M9-MB-MF 1 1.7000 180.000 2.000 MB-M9-M8-MQ 1 4.0000 180.000 2.000 MB-MF-MH-MI 1 3.6250 180.000 2.000 MB-MF-MH-MJ 1 3.6250 180.000 2.000 MB-MF-MQ-MO 1 3.6250 180.000 2.000 ME-MB-MF-MH 1 0.3000 180.000 2.000 ME-MB-MF-MQ 1 0.3000 180.000 2.000 MF-MH-MJ-MK 1 3.6250 180.000 2.000 MF-MH-MJ-ML 1 3.6250 180.000 2.000 MF-MQ-MO-ML 1 3.6250 180.000 2.000 MF-MQ-MO-MP 1 3.6250 180.000 2.000 MH-MF-MQ-MO 1 3.6250 180.000 2.000 MH-MJ-ML-MM 1 3.6250 180.000 2.000 MH-MJ-ML-MO 1 3.6250 180.000 2.000 MI-MH-MF-MQ 1 3.6250 180.000 2.000 MI-MH-MJ-MK 1 3.6250 180.000 2.000 MI-MH-MJ-ML 1 3.6250 180.000 2.000 MJ-MH-MF-MQ 1 3.6250 180.000 2.000 MJ-ML-MO-MP 1 3.6250 180.000 2.000 MJ-ML-MO-MQ 1 3.6250 180.000 2.000 MK-MJ-ML-MM 1 3.6250 180.000 2.000 MK-MJ-ML-MO 1 3.6250 180.000 2.000 MM-ML-MO-MP 1 3.6250 180.000 2.000 MM-ML-MO-MQ 1 3.6250 180.000 2.000 O -C -LX-LZ 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary CX-C -LX-LZ 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary O -C -LX-LY 1 2.5000 180.000 -2.000 ff14SB/gaff2 peptide boundary O -C -LX-LY 1 2.0000 0.000 1.000 ff14SB/gaff2 peptide boundary CX-C -LX-LY 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary C -LX-LZ-MR 6 0.0000 0.000 2.000 ff14SB/gaff2 peptide boundary C -LX-LZ-M5 6 0.0000 0.000 2.000 ff14SB/gaff2 peptide boundary C -LX-LZ-M3 6 0.0000 0.000 2.000 ff14SB/gaff2 peptide boundary MS-MR-N -H 1 2.5000 180.000 -2.000 ff14SB/gaff2 peptide boundary MS-MR-N -H 1 2.0000 0.000 1.000 ff14SB/gaff2 peptide boundary LZ-MR-N -H 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary MS-MR-N -CX 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary LZ-MR-N -CX 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary LX-LZ-MR-N 1 0.0000 0.000 -4.000 ff14SB/gaff2 peptide boundary LX-LZ-MR-N 1 0.5500 180.000 -3.000 ff14SB/gaff2 peptide boundary LX-LZ-MR-N 1 1.5800 180.000 -2.000 ff14SB/gaff2 peptide boundary LX-LZ-MR-N 1 0.4500 180.000 1.000 ff14SB/gaff2 peptide boundary M5-LZ-MR-N 1 0.0000 0.000 -4.000 ff14SB/gaff2 peptide boundary M5-LZ-MR-N 1 0.4000 0.000 -3.000 ff14SB/gaff2 peptide boundary M5-LZ-MR-N 1 0.2000 0.000 -2.000 ff14SB/gaff2 peptide boundary M5-LZ-MR-N 1 0.2000 0.000 1.000 ff14SB/gaff2 peptide boundary M3-LZ-MR-N 1 0.0000 0.000 -4.000 ff14SB/gaff2 peptide boundary M3-LZ-MR-N 1 0.4000 0.000 -3.000 ff14SB/gaff2 peptide boundary M3-LZ-MR-N 1 0.2000 0.000 -2.000 ff14SB/gaff2 peptide boundary M3-LZ-MR-N 1 0.2000 0.000 1.000 ff14SB/gaff2 peptide boundary IMPROPER M5-M9-M8-MQ 1.1000 180.000 2.000 M8-MB-M9-MA 1.1000 180.000 2.000 M8-MF-MQ-MO 1.1000 180.000 2.000 M9-MF-MB-ME 1.1000 180.000 2.000 MF-MJ-MH-MI 1.1000 180.000 2.000 MH-ML-MJ-MK 1.1000 180.000 2.000 MO-MJ-ML-MM 1.1000 180.000 2.000 MQ-MB-MF-MH 1.1000 180.000 2.000 MQ-ML-MO-MP 1.1000 180.000 2.000 NONBON LX 1.824000 0.170000 LY 0.600000 0.015700 LZ 1.908000 0.109400 M3 1.387000 0.015700 M5 1.908000 0.109400 M6 1.487000 0.015700 M7 1.487000 0.015700 M8 1.908000 0.086000 M9 1.908000 0.086000 MA 1.409000 0.015000 MB 1.824000 0.170000 ME 0.600000 0.015700 MF 1.908000 0.086000 MH 1.908000 0.086000 MI 1.459000 0.015000 MJ 1.908000 0.086000 MK 1.459000 0.015000 ML 1.908000 0.086000 MM 1.459000 0.015000 MO 1.908000 0.086000 MP 1.459000 0.015000 MQ 1.908000 0.086000 MR 1.908000 0.086000 MS 1.661200 0.210000