NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
373019 | 1dn3 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dn3 save_distance_constraint_statistics_1 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 1 _Distance_constraint_stats_list.Constraint_count 244 _Distance_constraint_stats_list.Viol_count 9 _Distance_constraint_stats_list.Viol_total 1.213 _Distance_constraint_stats_list.Viol_max 0.406 _Distance_constraint_stats_list.Viol_rms 0.0364 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0050 _Distance_constraint_stats_list.Viol_average_violations_only 0.1348 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details ; Description of the tags in this list: * 1 * Administrative tag * 2 * Administrative tag * 3 * Administrative tag * 4 * ID of the restraint list. * 5 * Number of restraints in list. * 6 * Number of violated restraints (each model violation is used). * 7 * Sum of violations in Angstrom. * 8 * Maximum violation of a restraint without averaging in any way. * 9 * Rms of violations over all restraints. * 10 * Average violation over all restraints. * 11 * Average violation over violated restraints. This violation is averaged over only those models in which the restraint is violated. These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998). * 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table. * 13 * This tag Description of the tags in the per residue table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Maximum violation in ensemble of models (without any averaging) * 5 * Model number with the maximum violation * 6 * Number of models with a violation above cutoff * 7 * List of models (1 character per model) with a violation above cutoff. An '*' marks a violation above the cutoff. A '+' indicates the largest violation above the cutoff and a '-' marks the smallest violation over cutoff. For models 5, 15, 25,... a ' ' is replaced by a '.'. For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1. * 8 * Administrative tag * 9 * Administrative tag Description of the tags in the per restraint table below: * 1 * Restraint ID within restraint list. First node, FIRST member, first atom's: * 2 * Chain identifier (can be absent if none defined) * 3 * Residue number * 4 * Residue name * 5 * Name of (pseudo-)atom First node, SECOND member, first atom's: * 6 * Chain identifier (can be absent if none defined) * 7 * Residue number * 8 * Residue name * 9 * Name of (pseudo-)atom FIRST node's: * 10 * Target distance value (Angstrom) * 11 * Lower bound distance (Angstrom) * 12 * Upper bound distance (Angstrom) * 13 * Average distance in ensemble of models * 14 * Minimum distance in ensemble of models * 15 * Maximum distance in ensemble of models * 16 * Maximum violation (without any averaging) * 17 * Model number with the maximum violation * 18 * Number of models with a violation above cutoff * 19 * List of models with a violation above cutoff. See description above. * 20 * Administrative tag * 21 * Administrative tag ; loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 1 GLN 0.000 0.000 . 0 "[ ]" 1 2 ALA 0.014 0.014 1 0 "[ ]" 1 3 PRO 0.541 0.315 1 0 "[ ]" 1 4 ALA 0.315 0.315 1 0 "[ ]" 1 5 TYR 0.406 0.406 1 0 "[ ]" 1 6 LYS 0.633 0.406 1 0 "[ ]" 1 7 LYS 0.000 0.000 . 0 "[ ]" 1 8 ALA 0.000 0.000 . 0 "[ ]" 1 9 ALA 0.002 0.002 1 0 "[ ]" 1 10 LYS 0.000 0.000 . 0 "[ ]" 1 11 LYS 0.000 0.000 . 0 "[ ]" 1 12 LEU 0.076 0.074 1 0 "[ ]" 1 13 ALA 0.074 0.074 1 0 "[ ]" 1 14 GLU 0.175 0.175 1 0 "[ ]" 1 15 SER 0.175 0.175 1 0 "[ ]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 GLN HA 1 2 ALA H 3.900 . 4.300 2.771 2.771 2.771 . 0 0 "[ ]" 1 2 1 1 GLN HA 1 2 ALA MB 6.000 . 7.400 4.422 4.422 4.422 . 0 0 "[ ]" 1 3 1 1 GLN HA 1 4 ALA MB 6.000 . 7.400 3.808 3.808 3.808 . 0 0 "[ ]" 1 4 1 1 GLN HB2 1 2 ALA H 6.000 . 6.500 4.613 4.613 4.613 . 0 0 "[ ]" 1 5 1 1 GLN HB2 1 2 ALA MB 6.000 . 7.400 5.851 5.851 5.851 . 0 0 "[ ]" 1 6 1 1 GLN HB3 1 2 ALA H 6.000 . 6.500 4.276 4.276 4.276 . 0 0 "[ ]" 1 7 1 1 GLN HB3 1 2 ALA MB 6.000 . 7.400 5.274 5.274 5.274 . 0 0 "[ ]" 1 8 1 1 GLN HB3 1 4 ALA MB 6.000 . 7.400 3.406 3.406 3.406 . 0 0 "[ ]" 1 9 1 1 GLN QG 1 2 ALA H 6.000 . 7.500 4.291 4.291 4.291 . 0 0 "[ ]" 1 10 1 1 GLN QG 1 2 ALA MB 6.000 . 8.400 5.251 5.251 5.251 . 0 0 "[ ]" 1 11 1 1 GLN QG 1 4 ALA MB 6.000 . 8.400 1.848 1.848 1.848 . 0 0 "[ ]" 1 12 1 2 ALA H 1 2 ALA MB 2.800 . 4.100 2.075 2.075 2.075 . 0 0 "[ ]" 1 13 1 2 ALA H 1 3 PRO HD2 6.000 . 6.500 1.893 1.893 1.893 . 0 0 "[ ]" 1 14 1 2 ALA H 1 3 PRO HD3 6.000 . 6.500 2.990 2.990 2.990 . 0 0 "[ ]" 1 15 1 2 ALA H 1 5 TYR QD 6.000 . 8.500 5.772 5.772 5.772 . 0 0 "[ ]" 1 16 1 2 ALA HA 1 3 PRO HB2 6.000 . 6.500 6.514 6.514 6.514 0.014 1 0 "[ ]" 1 17 1 2 ALA HA 1 3 PRO HB3 6.000 . 6.500 6.170 6.170 6.170 . 0 0 "[ ]" 1 18 1 2 ALA HA 1 3 PRO HD2 6.000 . 6.400 3.770 3.770 3.770 . 0 0 "[ ]" 1 19 1 2 ALA HA 1 3 PRO HD3 6.000 . 6.300 4.297 4.297 4.297 . 0 0 "[ ]" 1 20 1 2 ALA HA 1 3 PRO HG2 6.000 . 6.400 5.540 5.540 5.540 . 0 0 "[ ]" 1 21 1 2 ALA HA 1 3 PRO HG3 6.000 . 6.400 6.131 6.131 6.131 . 0 0 "[ ]" 1 22 1 2 ALA HA 1 4 ALA H 6.000 . 6.500 3.677 3.677 3.677 . 0 0 "[ ]" 1 23 1 2 ALA HA 1 5 TYR QD 6.000 . 8.400 3.736 3.736 3.736 . 0 0 "[ ]" 1 24 1 2 ALA HA 1 5 TYR QE 6.000 . 8.400 5.592 5.592 5.592 . 0 0 "[ ]" 1 25 1 2 ALA MB 1 3 PRO HA 6.000 . 7.400 3.700 3.700 3.700 . 0 0 "[ ]" 1 26 1 2 ALA MB 1 3 PRO HD2 6.000 . 7.300 2.695 2.695 2.695 . 0 0 "[ ]" 1 27 1 2 ALA MB 1 3 PRO HD3 6.000 . 7.300 2.067 2.067 2.067 . 0 0 "[ ]" 1 28 1 2 ALA MB 1 4 ALA H 6.000 . 7.500 4.100 4.100 4.100 . 0 0 "[ ]" 1 29 1 2 ALA MB 1 4 ALA HA 6.000 . 7.400 6.426 6.426 6.426 . 0 0 "[ ]" 1 30 1 2 ALA MB 1 5 TYR H 6.000 . 7.400 4.619 4.619 4.619 . 0 0 "[ ]" 1 31 1 2 ALA MB 1 5 TYR HA 6.000 . 7.400 6.713 6.713 6.713 . 0 0 "[ ]" 1 32 1 2 ALA MB 1 5 TYR QB 6.000 . 8.400 4.439 4.439 4.439 . 0 0 "[ ]" 1 33 1 2 ALA MB 1 5 TYR QD 6.000 . 9.400 3.421 3.421 3.421 . 0 0 "[ ]" 1 34 1 2 ALA MB 1 5 TYR QE 6.000 . 9.500 4.106 4.106 4.106 . 0 0 "[ ]" 1 35 1 2 ALA MB 1 6 LYS H 5.000 . 6.500 5.476 5.476 5.476 . 0 0 "[ ]" 1 36 1 3 PRO HA 1 3 PRO HB3 2.800 . 3.100 2.291 2.291 2.291 . 0 0 "[ ]" 1 37 1 3 PRO HA 1 3 PRO HG3 3.900 . 4.300 3.989 3.989 3.989 . 0 0 "[ ]" 1 38 1 3 PRO HA 1 4 ALA H 2.800 . 3.100 3.415 3.415 3.415 0.315 1 0 "[ ]" 1 39 1 3 PRO HA 1 4 ALA MB 6.000 . 7.400 4.836 4.836 4.836 . 0 0 "[ ]" 1 40 1 3 PRO HA 1 5 TYR H 5.000 . 5.500 3.584 3.584 3.584 . 0 0 "[ ]" 1 41 1 3 PRO HA 1 5 TYR QD 6.000 . 8.500 3.128 3.128 3.128 . 0 0 "[ ]" 1 42 1 3 PRO HA 1 5 TYR QE 6.000 . 8.500 3.663 3.663 3.663 . 0 0 "[ ]" 1 43 1 3 PRO HA 1 6 LYS H 5.000 . 5.500 2.920 2.920 2.920 . 0 0 "[ ]" 1 44 1 3 PRO HA 1 6 LYS QD 5.000 . 6.500 2.695 2.695 2.695 . 0 0 "[ ]" 1 45 1 3 PRO HA 1 6 LYS QE 5.000 . 6.500 2.151 2.151 2.151 . 0 0 "[ ]" 1 46 1 3 PRO HA 1 6 LYS QG 5.000 . 6.500 1.741 1.741 1.741 0.059 1 0 "[ ]" 1 47 1 3 PRO HA 1 7 LYS H 5.000 . 5.500 4.079 4.079 4.079 . 0 0 "[ ]" 1 48 1 3 PRO HB2 1 3 PRO HD2 3.900 . 4.300 4.073 4.073 4.073 . 0 0 "[ ]" 1 49 1 3 PRO HB2 1 4 ALA H 6.000 . 6.400 3.832 3.832 3.832 . 0 0 "[ ]" 1 50 1 3 PRO HB2 1 5 TYR QB 6.000 . 7.500 6.530 6.530 6.530 . 0 0 "[ ]" 1 51 1 3 PRO HB2 1 5 TYR QD 6.000 . 8.400 5.706 5.706 5.706 . 0 0 "[ ]" 1 52 1 3 PRO HB2 1 5 TYR QE 6.000 . 8.400 6.200 6.200 6.200 . 0 0 "[ ]" 1 53 1 3 PRO HB3 1 4 ALA H 6.000 . 6.500 4.497 4.497 4.497 . 0 0 "[ ]" 1 54 1 3 PRO HB3 1 5 TYR QB 6.000 . 7.500 6.558 6.558 6.558 . 0 0 "[ ]" 1 55 1 3 PRO HB3 1 5 TYR QD 6.000 . 8.400 5.229 5.229 5.229 . 0 0 "[ ]" 1 56 1 3 PRO HB3 1 5 TYR QE 6.000 . 8.400 5.236 5.236 5.236 . 0 0 "[ ]" 1 57 1 3 PRO HB3 1 6 LYS H 5.000 . 5.500 4.972 4.972 4.972 . 0 0 "[ ]" 1 58 1 3 PRO HD2 1 4 ALA H 6.000 . 6.500 3.179 3.179 3.179 . 0 0 "[ ]" 1 59 1 3 PRO HD2 1 4 ALA MB 6.000 . 7.500 4.411 4.411 4.411 . 0 0 "[ ]" 1 60 1 3 PRO HD2 1 5 TYR QD 6.000 . 8.500 5.478 5.478 5.478 . 0 0 "[ ]" 1 61 1 3 PRO HD2 1 5 TYR QE 6.000 . 8.400 6.590 6.590 6.590 . 0 0 "[ ]" 1 62 1 3 PRO HD2 1 6 LYS QD 5.000 . 6.500 5.748 5.748 5.748 . 0 0 "[ ]" 1 63 1 3 PRO HD2 1 6 LYS QE 5.000 . 6.500 5.522 5.522 5.522 . 0 0 "[ ]" 1 64 1 3 PRO HD2 1 6 LYS QG 5.000 . 6.500 5.419 5.419 5.419 . 0 0 "[ ]" 1 65 1 3 PRO HD3 1 4 ALA H 6.000 . 6.500 4.149 4.149 4.149 . 0 0 "[ ]" 1 66 1 3 PRO HD3 1 4 ALA MB 6.000 . 7.500 5.506 5.506 5.506 . 0 0 "[ ]" 1 67 1 3 PRO HD3 1 5 TYR QD 6.000 . 8.500 5.057 5.057 5.057 . 0 0 "[ ]" 1 68 1 3 PRO HD3 1 5 TYR QE 6.000 . 8.500 5.552 5.552 5.552 . 0 0 "[ ]" 1 69 1 3 PRO HD3 1 6 LYS QD 5.000 . 6.500 4.810 4.810 4.810 . 0 0 "[ ]" 1 70 1 3 PRO HD3 1 6 LYS QE 5.000 . 6.500 4.379 4.379 4.379 . 0 0 "[ ]" 1 71 1 3 PRO HD3 1 6 LYS QG 5.000 . 6.500 4.919 4.919 4.919 . 0 0 "[ ]" 1 72 1 3 PRO HG2 1 4 ALA H 6.000 . 6.500 3.115 3.115 3.115 . 0 0 "[ ]" 1 73 1 3 PRO HG2 1 5 TYR QD 6.000 . 8.500 6.177 6.177 6.177 . 0 0 "[ ]" 1 74 1 3 PRO HG2 1 5 TYR QE 6.000 . 8.400 7.133 7.133 7.133 . 0 0 "[ ]" 1 75 1 3 PRO HG3 1 4 ALA H 6.000 . 6.500 4.516 4.516 4.516 . 0 0 "[ ]" 1 76 1 3 PRO HG3 1 5 TYR QD 6.000 . 8.500 6.530 6.530 6.530 . 0 0 "[ ]" 1 77 1 3 PRO HG3 1 5 TYR QE 6.000 . 8.500 6.961 6.961 6.961 . 0 0 "[ ]" 1 78 1 3 PRO HG3 1 6 LYS H 6.000 . 6.500 6.652 6.652 6.652 0.152 1 0 "[ ]" 1 79 1 4 ALA H 1 4 ALA MB 2.800 . 4.100 2.138 2.138 2.138 . 0 0 "[ ]" 1 80 1 4 ALA H 1 5 TYR H 3.900 . 4.300 2.552 2.552 2.552 . 0 0 "[ ]" 1 81 1 4 ALA H 1 5 TYR QD 6.000 . 8.500 4.355 4.355 4.355 . 0 0 "[ ]" 1 82 1 4 ALA H 1 5 TYR QE 6.000 . 8.500 6.146 6.146 6.146 . 0 0 "[ ]" 1 83 1 4 ALA H 1 6 LYS H 5.000 . 5.500 4.217 4.217 4.217 . 0 0 "[ ]" 1 84 1 4 ALA HA 1 5 TYR H 3.900 . 4.300 3.522 3.522 3.522 . 0 0 "[ ]" 1 85 1 4 ALA HA 1 5 TYR QD 6.000 . 8.500 5.877 5.877 5.877 . 0 0 "[ ]" 1 86 1 4 ALA HA 1 5 TYR QE 6.000 . 8.500 7.430 7.430 7.430 . 0 0 "[ ]" 1 87 1 4 ALA HA 1 6 LYS H 5.000 . 5.500 4.365 4.365 4.365 . 0 0 "[ ]" 1 88 1 4 ALA HA 1 7 LYS H 3.900 . 4.300 3.298 3.298 3.298 . 0 0 "[ ]" 1 89 1 4 ALA HA 1 7 LYS QB 2.800 . 4.100 2.207 2.207 2.207 . 0 0 "[ ]" 1 90 1 4 ALA HA 1 8 ALA H 3.900 . 4.300 3.775 3.775 3.775 . 0 0 "[ ]" 1 91 1 4 ALA MB 1 5 TYR H 6.000 . 7.400 2.677 2.677 2.677 . 0 0 "[ ]" 1 92 1 4 ALA MB 1 5 TYR QB 6.000 . 8.400 3.811 3.811 3.811 . 0 0 "[ ]" 1 93 1 4 ALA MB 1 5 TYR QD 6.000 . 9.300 4.842 4.842 4.842 . 0 0 "[ ]" 1 94 1 4 ALA MB 1 5 TYR QE 6.000 . 9.400 6.549 6.549 6.549 . 0 0 "[ ]" 1 95 1 4 ALA MB 1 6 LYS H 3.900 . 5.300 4.599 4.599 4.599 . 0 0 "[ ]" 1 96 1 5 TYR H 1 5 TYR QB 2.800 . 4.100 2.021 2.021 2.021 . 0 0 "[ ]" 1 97 1 5 TYR H 1 5 TYR QD 3.900 . 6.300 2.923 2.923 2.923 . 0 0 "[ ]" 1 98 1 5 TYR H 1 5 TYR QE 5.000 . 7.500 4.981 4.981 4.981 . 0 0 "[ ]" 1 99 1 5 TYR H 1 6 LYS H 3.900 . 4.300 2.620 2.620 2.620 . 0 0 "[ ]" 1 100 1 5 TYR HA 1 5 TYR QD 2.800 . 5.100 3.431 3.431 3.431 . 0 0 "[ ]" 1 101 1 5 TYR HA 1 5 TYR QE 5.000 . 7.500 5.455 5.455 5.455 . 0 0 "[ ]" 1 102 1 5 TYR HA 1 6 LYS H 3.900 . 4.300 3.551 3.551 3.551 . 0 0 "[ ]" 1 103 1 5 TYR HA 1 6 LYS HA 3.900 . 4.300 4.706 4.706 4.706 0.406 1 0 "[ ]" 1 104 1 5 TYR HA 1 7 LYS H 5.000 . 5.500 4.441 4.441 4.441 . 0 0 "[ ]" 1 105 1 5 TYR HA 1 8 ALA H 3.900 . 4.300 4.048 4.048 4.048 . 0 0 "[ ]" 1 106 1 5 TYR HA 1 8 ALA HA 6.000 . 6.500 6.220 6.220 6.220 . 0 0 "[ ]" 1 107 1 5 TYR HA 1 8 ALA MB 2.800 . 4.100 3.231 3.231 3.231 . 0 0 "[ ]" 1 108 1 5 TYR HA 1 9 ALA H 5.000 . 5.500 4.482 4.482 4.482 . 0 0 "[ ]" 1 109 1 5 TYR QB 1 5 TYR QD 2.800 . 6.100 2.160 2.160 2.160 . 0 0 "[ ]" 1 110 1 5 TYR QB 1 5 TYR QE 3.900 . 7.300 3.968 3.968 3.968 . 0 0 "[ ]" 1 111 1 5 TYR QB 1 6 LYS H 3.900 . 5.300 3.253 3.253 3.253 . 0 0 "[ ]" 1 112 1 5 TYR QB 1 6 LYS QB 3.900 . 6.300 4.687 4.687 4.687 . 0 0 "[ ]" 1 113 1 5 TYR QB 1 6 LYS QD 5.000 . 7.500 6.068 6.068 6.068 . 0 0 "[ ]" 1 114 1 5 TYR QB 1 6 LYS QE 3.900 . 6.300 4.949 4.949 4.949 . 0 0 "[ ]" 1 115 1 5 TYR QB 1 6 LYS QG 3.900 . 6.300 4.339 4.339 4.339 . 0 0 "[ ]" 1 116 1 5 TYR QB 1 7 LYS H 5.000 . 6.500 4.953 4.953 4.953 . 0 0 "[ ]" 1 117 1 5 TYR QB 1 8 ALA H 5.000 . 6.500 5.467 5.467 5.467 . 0 0 "[ ]" 1 118 1 5 TYR QD 1 6 LYS H 3.900 . 6.300 2.990 2.990 2.990 . 0 0 "[ ]" 1 119 1 5 TYR QD 1 6 LYS HA 3.900 . 6.300 3.412 3.412 3.412 . 0 0 "[ ]" 1 120 1 5 TYR QD 1 6 LYS QD 5.000 . 8.500 4.899 4.899 4.899 . 0 0 "[ ]" 1 121 1 5 TYR QD 1 6 LYS QE 3.900 . 7.300 3.327 3.327 3.327 . 0 0 "[ ]" 1 122 1 5 TYR QD 1 6 LYS QG 5.000 . 8.500 3.412 3.412 3.412 . 0 0 "[ ]" 1 123 1 5 TYR QD 1 7 LYS H 5.000 . 7.500 4.911 4.911 4.911 . 0 0 "[ ]" 1 124 1 5 TYR QD 1 8 ALA H 5.000 . 7.500 5.779 5.779 5.779 . 0 0 "[ ]" 1 125 1 5 TYR QD 1 9 ALA H 6.000 . 8.500 5.008 5.008 5.008 . 0 0 "[ ]" 1 126 1 5 TYR QE 1 6 LYS H 3.900 . 6.300 3.924 3.924 3.924 . 0 0 "[ ]" 1 127 1 5 TYR QE 1 6 LYS HA 5.000 . 7.500 3.547 3.547 3.547 . 0 0 "[ ]" 1 128 1 5 TYR QE 1 6 LYS QD 5.000 . 8.500 4.291 4.291 4.291 . 0 0 "[ ]" 1 129 1 5 TYR QE 1 6 LYS QE 3.900 . 7.300 2.258 2.258 2.258 . 0 0 "[ ]" 1 130 1 5 TYR QE 1 6 LYS QG 5.000 . 8.500 3.647 3.647 3.647 . 0 0 "[ ]" 1 131 1 5 TYR QE 1 7 LYS H 6.000 . 8.500 5.769 5.769 5.769 . 0 0 "[ ]" 1 132 1 5 TYR QE 1 8 ALA H 6.000 . 8.500 7.116 7.116 7.116 . 0 0 "[ ]" 1 133 1 5 TYR QE 1 9 ALA H 6.000 . 8.500 6.185 6.185 6.185 . 0 0 "[ ]" 1 134 1 6 LYS H 1 6 LYS QD 3.900 . 5.300 3.934 3.934 3.934 . 0 0 "[ ]" 1 135 1 6 LYS H 1 6 LYS QE 5.000 . 6.500 3.496 3.496 3.496 . 0 0 "[ ]" 1 136 1 6 LYS H 1 6 LYS QG 3.900 . 5.300 1.784 1.784 1.784 0.016 1 0 "[ ]" 1 137 1 6 LYS H 1 7 LYS H 3.900 . 4.300 2.409 2.409 2.409 . 0 0 "[ ]" 1 138 1 6 LYS H 1 8 ALA H 5.000 . 5.500 4.284 4.284 4.284 . 0 0 "[ ]" 1 139 1 6 LYS HA 1 6 LYS QD 3.900 . 5.300 4.486 4.486 4.486 . 0 0 "[ ]" 1 140 1 6 LYS HA 1 6 LYS QE 5.000 . 6.500 4.348 4.348 4.348 . 0 0 "[ ]" 1 141 1 6 LYS HA 1 7 LYS H 3.900 . 4.300 3.519 3.519 3.519 . 0 0 "[ ]" 1 142 1 6 LYS HA 1 8 ALA H 5.000 . 5.500 4.561 4.561 4.561 . 0 0 "[ ]" 1 143 1 6 LYS HA 1 9 ALA H 3.900 . 4.300 3.518 3.518 3.518 . 0 0 "[ ]" 1 144 1 6 LYS HA 1 9 ALA MB 2.800 . 4.100 2.523 2.523 2.523 . 0 0 "[ ]" 1 145 1 6 LYS HA 1 10 LYS H 5.000 . 5.500 4.039 4.039 4.039 . 0 0 "[ ]" 1 146 1 6 LYS QD 1 7 LYS H 3.900 . 5.300 4.152 4.152 4.152 . 0 0 "[ ]" 1 147 1 6 LYS QG 1 7 LYS H 5.000 . 6.500 2.220 2.220 2.220 . 0 0 "[ ]" 1 148 1 7 LYS H 1 7 LYS HA 2.800 . 3.100 2.890 2.890 2.890 . 0 0 "[ ]" 1 149 1 7 LYS H 1 7 LYS QB 2.800 . 4.100 1.949 1.949 1.949 . 0 0 "[ ]" 1 150 1 7 LYS H 1 7 LYS QD 3.900 . 5.300 4.655 4.655 4.655 . 0 0 "[ ]" 1 151 1 7 LYS H 1 7 LYS QE 3.900 . 5.300 4.813 4.813 4.813 . 0 0 "[ ]" 1 152 1 7 LYS H 1 7 LYS HG2 3.900 . 4.300 3.607 3.607 3.607 . 0 0 "[ ]" 1 153 1 7 LYS H 1 7 LYS HG3 3.900 . 4.300 3.720 3.720 3.720 . 0 0 "[ ]" 1 154 1 7 LYS H 1 8 ALA H 2.800 . 3.100 2.663 2.663 2.663 . 0 0 "[ ]" 1 155 1 7 LYS H 1 9 ALA H 3.900 . 4.300 4.164 4.164 4.164 . 0 0 "[ ]" 1 156 1 7 LYS HA 1 8 ALA H 3.900 . 4.300 3.580 3.580 3.580 . 0 0 "[ ]" 1 157 1 7 LYS QB 1 8 ALA H 3.900 . 5.300 2.534 2.534 2.534 . 0 0 "[ ]" 1 158 1 7 LYS QD 1 8 ALA H 3.900 . 5.300 4.596 4.596 4.596 . 0 0 "[ ]" 1 159 1 7 LYS HG2 1 8 ALA H 5.000 . 5.500 4.806 4.806 4.806 . 0 0 "[ ]" 1 160 1 8 ALA H 1 8 ALA HA 2.800 . 3.100 2.858 2.858 2.858 . 0 0 "[ ]" 1 161 1 8 ALA H 1 8 ALA MB 2.800 . 4.100 2.091 2.091 2.091 . 0 0 "[ ]" 1 162 1 8 ALA H 1 9 ALA H 2.800 . 3.100 2.781 2.781 2.781 . 0 0 "[ ]" 1 163 1 8 ALA H 1 10 LYS H 5.000 . 5.500 4.211 4.211 4.211 . 0 0 "[ ]" 1 164 1 8 ALA H 1 12 LEU QD 5.000 . 7.900 5.455 5.455 5.455 . 0 0 "[ ]" 1 165 1 8 ALA HA 1 9 ALA H 3.900 . 4.300 3.586 3.586 3.586 . 0 0 "[ ]" 1 166 1 8 ALA HA 1 10 LYS H 5.000 . 5.500 4.490 4.490 4.490 . 0 0 "[ ]" 1 167 1 8 ALA HA 1 11 LYS H 3.900 . 4.300 3.615 3.615 3.615 . 0 0 "[ ]" 1 168 1 8 ALA HA 1 11 LYS QB 2.800 . 4.100 2.713 2.713 2.713 . 0 0 "[ ]" 1 169 1 8 ALA HA 1 12 LEU QD 3.900 . 6.700 4.217 4.217 4.217 . 0 0 "[ ]" 1 170 1 8 ALA MB 1 9 ALA H 2.800 . 4.100 2.414 2.414 2.414 . 0 0 "[ ]" 1 171 1 9 ALA H 1 9 ALA HA 2.800 . 3.100 2.848 2.848 2.848 . 0 0 "[ ]" 1 172 1 9 ALA H 1 9 ALA MB 2.800 . 4.100 2.154 2.154 2.154 . 0 0 "[ ]" 1 173 1 9 ALA H 1 10 LYS H 3.900 . 4.300 2.764 2.764 2.764 . 0 0 "[ ]" 1 174 1 9 ALA H 1 11 LYS H 5.000 . 5.500 4.382 4.382 4.382 . 0 0 "[ ]" 1 175 1 9 ALA HA 1 10 LYS H 3.900 . 4.300 3.573 3.573 3.573 . 0 0 "[ ]" 1 176 1 9 ALA HA 1 12 LEU H 3.900 . 4.300 3.588 3.588 3.588 . 0 0 "[ ]" 1 177 1 9 ALA HA 1 12 LEU QD 2.800 . 5.500 1.798 1.798 1.798 0.002 1 0 "[ ]" 1 178 1 9 ALA HA 1 12 LEU HG 3.900 . 4.300 3.715 3.715 3.715 . 0 0 "[ ]" 1 179 1 9 ALA MB 1 12 LEU QD 2.800 . 6.500 3.329 3.329 3.329 . 0 0 "[ ]" 1 180 1 10 LYS H 1 10 LYS HA 2.800 . 3.100 2.862 2.862 2.862 . 0 0 "[ ]" 1 181 1 10 LYS H 1 10 LYS QB 2.800 . 4.100 2.036 2.036 2.036 . 0 0 "[ ]" 1 182 1 10 LYS H 1 10 LYS QD 3.900 . 5.300 3.660 3.660 3.660 . 0 0 "[ ]" 1 183 1 10 LYS H 1 10 LYS QE 3.900 . 5.300 4.869 4.869 4.869 . 0 0 "[ ]" 1 184 1 10 LYS H 1 11 LYS H 2.800 . 3.100 2.774 2.774 2.774 . 0 0 "[ ]" 1 185 1 10 LYS H 1 12 LEU H 5.000 . 5.500 4.130 4.130 4.130 . 0 0 "[ ]" 1 186 1 10 LYS H 1 12 LEU QD 3.900 . 6.700 4.666 4.666 4.666 . 0 0 "[ ]" 1 187 1 10 LYS HA 1 11 LYS H 3.900 . 4.300 3.590 3.590 3.590 . 0 0 "[ ]" 1 188 1 10 LYS HA 1 13 ALA H 3.900 . 4.300 3.376 3.376 3.376 . 0 0 "[ ]" 1 189 1 10 LYS HA 1 13 ALA MB 2.800 . 4.100 2.580 2.580 2.580 . 0 0 "[ ]" 1 190 1 10 LYS HA 1 14 GLU H 3.900 . 4.300 4.295 4.295 4.295 . 0 0 "[ ]" 1 191 1 11 LYS H 1 11 LYS HA 2.800 . 3.100 2.841 2.841 2.841 . 0 0 "[ ]" 1 192 1 11 LYS H 1 11 LYS QB 2.800 . 4.100 2.140 2.140 2.140 . 0 0 "[ ]" 1 193 1 11 LYS H 1 12 LEU H 3.900 . 4.300 2.768 2.768 2.768 . 0 0 "[ ]" 1 194 1 11 LYS H 1 12 LEU QD 5.000 . 7.900 4.647 4.647 4.647 . 0 0 "[ ]" 1 195 1 11 LYS H 1 13 ALA H 5.000 . 5.500 4.206 4.206 4.206 . 0 0 "[ ]" 1 196 1 11 LYS HA 1 11 LYS QD 2.800 . 4.100 2.126 2.126 2.126 . 0 0 "[ ]" 1 197 1 11 LYS HA 1 11 LYS QE 3.900 . 5.300 4.064 4.064 4.064 . 0 0 "[ ]" 1 198 1 11 LYS HA 1 12 LEU H 3.900 . 4.300 3.564 3.564 3.564 . 0 0 "[ ]" 1 199 1 11 LYS HA 1 14 GLU QB 3.900 . 5.300 2.386 2.386 2.386 . 0 0 "[ ]" 1 200 1 11 LYS HA 1 14 GLU HG2 3.900 . 4.300 3.939 3.939 3.939 . 0 0 "[ ]" 1 201 1 11 LYS HA 1 14 GLU HG3 5.000 . 5.500 3.523 3.523 3.523 . 0 0 "[ ]" 1 202 1 11 LYS QB 1 12 LEU H 3.900 . 5.300 2.663 2.663 2.663 . 0 0 "[ ]" 1 203 1 11 LYS QB 1 12 LEU QD 5.000 . 8.900 3.793 3.793 3.793 . 0 0 "[ ]" 1 204 1 11 LYS QB 1 14 GLU HG2 5.000 . 6.500 5.729 5.729 5.729 . 0 0 "[ ]" 1 205 1 11 LYS QB 1 14 GLU HG3 5.000 . 6.500 5.508 5.508 5.508 . 0 0 "[ ]" 1 206 1 11 LYS QD 1 14 GLU HG2 5.000 . 6.500 5.195 5.195 5.195 . 0 0 "[ ]" 1 207 1 11 LYS QD 1 14 GLU HG3 5.000 . 6.500 4.283 4.283 4.283 . 0 0 "[ ]" 1 208 1 11 LYS QG 1 14 GLU HG2 5.000 . 6.500 5.647 5.647 5.647 . 0 0 "[ ]" 1 209 1 11 LYS QG 1 14 GLU HG3 5.000 . 6.500 4.808 4.808 4.808 . 0 0 "[ ]" 1 210 1 12 LEU H 1 12 LEU HA 2.800 . 3.100 2.877 2.877 2.877 . 0 0 "[ ]" 1 211 1 12 LEU H 1 12 LEU QB 2.800 . 4.100 2.267 2.267 2.267 . 0 0 "[ ]" 1 212 1 12 LEU H 1 12 LEU QD 3.900 . 6.700 3.014 3.014 3.014 . 0 0 "[ ]" 1 213 1 12 LEU H 1 12 LEU HG 3.900 . 4.300 2.243 2.243 2.243 . 0 0 "[ ]" 1 214 1 12 LEU H 1 13 ALA H 3.900 . 4.300 2.631 2.631 2.631 . 0 0 "[ ]" 1 215 1 12 LEU H 1 14 GLU H 5.000 . 5.500 3.889 3.889 3.889 . 0 0 "[ ]" 1 216 1 12 LEU HA 1 12 LEU QD 2.800 . 5.500 2.073 2.073 2.073 . 0 0 "[ ]" 1 217 1 12 LEU HA 1 12 LEU HG 2.800 . 3.100 2.715 2.715 2.715 . 0 0 "[ ]" 1 218 1 12 LEU HA 1 13 ALA H 3.900 . 4.300 3.553 3.553 3.553 . 0 0 "[ ]" 1 219 1 12 LEU HA 1 15 SER QB 2.800 . 4.100 3.012 3.012 3.012 . 0 0 "[ ]" 1 220 1 12 LEU QB 1 13 ALA H 3.900 . 5.300 2.561 2.561 2.561 . 0 0 "[ ]" 1 221 1 12 LEU QD 1 13 ALA H 3.900 . 6.700 4.039 4.039 4.039 . 0 0 "[ ]" 1 222 1 12 LEU QD 1 13 ALA HA 3.900 . 6.700 5.165 5.165 5.165 . 0 0 "[ ]" 1 223 1 12 LEU QD 1 14 GLU H 5.000 . 7.900 5.265 5.265 5.265 . 0 0 "[ ]" 1 224 1 12 LEU QD 1 15 SER HA 5.000 . 7.900 5.595 5.595 5.595 . 0 0 "[ ]" 1 225 1 12 LEU HG 1 13 ALA H 3.900 . 4.300 4.374 4.374 4.374 0.074 1 0 "[ ]" 1 226 1 13 ALA H 1 13 ALA HA 2.800 . 3.100 2.923 2.923 2.923 . 0 0 "[ ]" 1 227 1 13 ALA H 1 13 ALA MB 2.800 . 4.100 2.086 2.086 2.086 . 0 0 "[ ]" 1 228 1 13 ALA H 1 14 GLU H 5.000 . 5.500 2.450 2.450 2.450 . 0 0 "[ ]" 1 229 1 13 ALA MB 1 14 GLU H 2.800 . 4.100 2.791 2.791 2.791 . 0 0 "[ ]" 1 230 1 13 ALA MB 1 14 GLU HA 3.900 . 5.300 4.027 4.027 4.027 . 0 0 "[ ]" 1 231 1 13 ALA MB 1 14 GLU QB 3.900 . 6.300 4.264 4.264 4.264 . 0 0 "[ ]" 1 232 1 13 ALA MB 1 14 GLU HG2 3.900 . 5.300 2.809 2.809 2.809 . 0 0 "[ ]" 1 233 1 13 ALA MB 1 14 GLU HG3 3.900 . 5.300 4.175 4.175 4.175 . 0 0 "[ ]" 1 234 1 14 GLU H 1 14 GLU QB 2.800 . 4.100 2.409 2.409 2.409 . 0 0 "[ ]" 1 235 1 14 GLU H 1 14 GLU HG2 3.900 . 4.300 2.275 2.275 2.275 . 0 0 "[ ]" 1 236 1 14 GLU H 1 14 GLU HG3 3.900 . 4.300 3.428 3.428 3.428 . 0 0 "[ ]" 1 237 1 14 GLU H 1 15 SER H 5.000 . 5.500 2.788 2.788 2.788 . 0 0 "[ ]" 1 238 1 14 GLU HA 1 14 GLU HG2 2.800 . 3.100 2.881 2.881 2.881 . 0 0 "[ ]" 1 239 1 14 GLU HA 1 14 GLU HG3 3.900 . 4.300 3.812 3.812 3.812 . 0 0 "[ ]" 1 240 1 14 GLU HA 1 15 SER H 5.000 . 5.500 3.090 3.090 3.090 . 0 0 "[ ]" 1 241 1 14 GLU QB 1 15 SER H 5.000 . 6.500 3.704 3.704 3.704 . 0 0 "[ ]" 1 242 1 14 GLU QB 1 15 SER HA 5.000 . 6.500 4.275 4.275 4.275 . 0 0 "[ ]" 1 243 1 14 GLU HG2 1 15 SER H 5.000 . 5.500 4.585 4.585 4.585 . 0 0 "[ ]" 1 244 1 14 GLU HG3 1 15 SER H 5.000 . 5.500 5.675 5.675 5.675 0.175 1 0 "[ ]" 1 stop_ save_
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