NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
373034 | 1dng | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dng 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 220 _Distance_constraint_stats_list.Viol_count 14 _Distance_constraint_stats_list.Viol_total 2.881 _Distance_constraint_stats_list.Viol_max 0.481 _Distance_constraint_stats_list.Viol_rms 0.0675 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0131 _Distance_constraint_stats_list.Viol_average_violations_only 0.2058 _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 0.025 0.025 1 0 "[ ]" 1 3 PRO 0.694 0.481 1 0 "[ ]" 1 4 ALA 0.084 0.059 1 0 "[ ]" 1 5 TYR 0.441 0.417 1 0 "[ ]" 1 6 GLU 1.500 0.481 1 0 "[ ]" 1 7 GLU 0.949 0.434 1 0 "[ ]" 1 8 ALA 0.434 0.434 1 0 "[ ]" 1 9 ALA 0.000 0.000 . 0 "[ ]" 1 10 GLU 0.203 0.091 1 0 "[ ]" 1 11 GLU 0.454 0.414 1 0 "[ ]" 1 12 LEU 0.732 0.414 1 0 "[ ]" 1 13 ALA 0.248 0.207 1 0 "[ ]" 1 14 LYS 0.000 0.000 . 0 "[ ]" 1 15 SER 0.000 0.000 . 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 2.800 . 3.100 2.486 2.486 2.486 . 0 0 "[ ]" 1 2 1 1 GLN HA 1 2 ALA HA 5.000 . 5.500 4.546 4.546 4.546 . 0 0 "[ ]" 1 3 1 1 GLN HB2 1 2 ALA H 6.000 . 6.500 3.934 3.934 3.934 . 0 0 "[ ]" 1 4 1 1 GLN HB3 1 2 ALA H 6.000 . 6.400 2.563 2.563 2.563 . 0 0 "[ ]" 1 5 1 1 GLN QG 1 2 ALA H 6.000 . 7.500 3.277 3.277 3.277 . 0 0 "[ ]" 1 6 1 2 ALA H 1 3 PRO HD2 6.000 . 6.500 4.591 4.591 4.591 . 0 0 "[ ]" 1 7 1 2 ALA H 1 3 PRO HD3 6.000 . 6.500 3.430 3.430 3.430 . 0 0 "[ ]" 1 8 1 2 ALA HA 1 3 PRO HB2 6.000 . 6.500 5.590 5.590 5.590 . 0 0 "[ ]" 1 9 1 2 ALA HA 1 3 PRO HB3 6.000 . 6.500 5.177 5.177 5.177 . 0 0 "[ ]" 1 10 1 2 ALA HA 1 3 PRO HD2 6.000 . 6.300 2.343 2.343 2.343 . 0 0 "[ ]" 1 11 1 2 ALA HA 1 3 PRO HD3 6.000 . 6.300 2.398 2.398 2.398 . 0 0 "[ ]" 1 12 1 2 ALA HA 1 3 PRO QG 6.000 . 7.400 4.015 4.015 4.015 . 0 0 "[ ]" 1 13 1 2 ALA HA 1 4 ALA H 5.000 . 5.300 4.757 4.757 4.757 . 0 0 "[ ]" 1 14 1 2 ALA HA 1 5 TYR H 3.900 . 4.300 3.870 3.870 3.870 . 0 0 "[ ]" 1 15 1 2 ALA HA 1 5 TYR QB 6.000 . 7.500 4.151 4.151 4.151 . 0 0 "[ ]" 1 16 1 2 ALA HA 1 5 TYR QD 6.000 . 8.500 1.976 1.976 1.976 . 0 0 "[ ]" 1 17 1 2 ALA HA 1 6 GLU QG 5.000 . 6.500 3.439 3.439 3.439 . 0 0 "[ ]" 1 18 1 2 ALA MB 1 3 PRO HA 6.000 . 7.500 4.403 4.403 4.403 . 0 0 "[ ]" 1 19 1 2 ALA MB 1 3 PRO HB2 6.000 . 7.500 6.024 6.024 6.024 . 0 0 "[ ]" 1 20 1 2 ALA MB 1 3 PRO HB3 6.000 . 7.500 5.612 5.612 5.612 . 0 0 "[ ]" 1 21 1 2 ALA MB 1 3 PRO HD2 6.000 . 7.300 3.890 3.890 3.890 . 0 0 "[ ]" 1 22 1 2 ALA MB 1 3 PRO HD3 6.000 . 7.400 3.916 3.916 3.916 . 0 0 "[ ]" 1 23 1 2 ALA MB 1 3 PRO QG 6.000 . 8.400 4.987 4.987 4.987 . 0 0 "[ ]" 1 24 1 2 ALA MB 1 5 TYR QB 6.000 . 8.400 4.741 4.741 4.741 . 0 0 "[ ]" 1 25 1 2 ALA MB 1 5 TYR QD 6.000 . 9.500 2.908 2.908 2.908 . 0 0 "[ ]" 1 26 1 2 ALA MB 1 5 TYR QE 6.000 . 9.500 2.508 2.508 2.508 . 0 0 "[ ]" 1 27 1 2 ALA MB 1 6 GLU QB 6.000 . 8.500 2.037 2.037 2.037 . 0 0 "[ ]" 1 28 1 2 ALA MB 1 6 GLU QG 6.000 . 8.500 1.775 1.775 1.775 0.025 1 0 "[ ]" 1 29 1 3 PRO HA 1 4 ALA H 2.800 . 3.100 2.456 2.456 2.456 . 0 0 "[ ]" 1 30 1 3 PRO HA 1 5 TYR H 5.000 . 5.500 4.140 4.140 4.140 . 0 0 "[ ]" 1 31 1 3 PRO HA 1 6 GLU H 5.000 . 5.500 5.653 5.653 5.653 0.153 1 0 "[ ]" 1 32 1 3 PRO HB2 1 4 ALA H 6.000 . 6.400 4.279 4.279 4.279 . 0 0 "[ ]" 1 33 1 3 PRO HB2 1 4 ALA HA 6.000 . 6.500 5.749 5.749 5.749 . 0 0 "[ ]" 1 34 1 3 PRO HB2 1 5 TYR QB 6.000 . 7.500 4.178 4.178 4.178 . 0 0 "[ ]" 1 35 1 3 PRO HB2 1 5 TYR QD 6.000 . 8.500 5.163 5.163 5.163 . 0 0 "[ ]" 1 36 1 3 PRO HB2 1 5 TYR QE 6.000 . 8.500 7.039 7.039 7.039 . 0 0 "[ ]" 1 37 1 3 PRO HB2 1 6 GLU H 6.000 . 6.500 6.494 6.494 6.494 . 0 0 "[ ]" 1 38 1 3 PRO HB3 1 4 ALA H 6.000 . 6.400 4.581 4.581 4.581 . 0 0 "[ ]" 1 39 1 3 PRO HB3 1 4 ALA HA 6.000 . 6.500 6.559 6.559 6.559 0.059 1 0 "[ ]" 1 40 1 3 PRO HB3 1 5 TYR QB 6.000 . 7.500 5.141 5.141 5.141 . 0 0 "[ ]" 1 41 1 3 PRO HB3 1 5 TYR QD 6.000 . 8.500 5.420 5.420 5.420 . 0 0 "[ ]" 1 42 1 3 PRO HB3 1 5 TYR QE 6.000 . 8.500 6.946 6.946 6.946 . 0 0 "[ ]" 1 43 1 3 PRO HB3 1 6 GLU H 6.000 . 6.500 6.981 6.981 6.981 0.481 1 0 "[ ]" 1 44 1 3 PRO HD2 1 4 ALA H 6.000 . 6.500 4.606 4.606 4.606 . 0 0 "[ ]" 1 45 1 3 PRO HD2 1 6 GLU QG 6.000 . 7.500 4.672 4.672 4.672 . 0 0 "[ ]" 1 46 1 3 PRO HD3 1 4 ALA H 6.000 . 6.500 5.162 5.162 5.162 . 0 0 "[ ]" 1 47 1 3 PRO HD3 1 6 GLU QG 6.000 . 7.500 5.355 5.355 5.355 . 0 0 "[ ]" 1 48 1 3 PRO QG 1 4 ALA H 6.000 . 7.400 4.784 4.784 4.784 . 0 0 "[ ]" 1 49 1 3 PRO QG 1 4 ALA HA 6.000 . 7.500 6.118 6.118 6.118 . 0 0 "[ ]" 1 50 1 3 PRO QG 1 5 TYR QB 6.000 . 8.500 2.869 2.869 2.869 . 0 0 "[ ]" 1 51 1 3 PRO QG 1 5 TYR QD 6.000 . 9.500 3.701 3.701 3.701 . 0 0 "[ ]" 1 52 1 3 PRO QG 1 5 TYR QE 6.000 . 9.400 5.056 5.056 5.056 . 0 0 "[ ]" 1 53 1 4 ALA H 1 5 TYR H 2.800 . 3.100 2.827 2.827 2.827 . 0 0 "[ ]" 1 54 1 4 ALA H 1 5 TYR QD 6.000 . 8.500 4.406 4.406 4.406 . 0 0 "[ ]" 1 55 1 4 ALA H 1 5 TYR QE 6.000 . 8.500 6.340 6.340 6.340 . 0 0 "[ ]" 1 56 1 4 ALA H 1 6 GLU H 5.000 . 5.500 4.142 4.142 4.142 . 0 0 "[ ]" 1 57 1 4 ALA HA 1 5 TYR H 2.800 . 3.100 3.124 3.124 3.124 0.024 1 0 "[ ]" 1 58 1 4 ALA HA 1 5 TYR QB 6.000 . 7.400 4.904 4.904 4.904 . 0 0 "[ ]" 1 59 1 4 ALA HA 1 5 TYR QD 6.000 . 8.500 5.327 5.327 5.327 . 0 0 "[ ]" 1 60 1 4 ALA HA 1 6 GLU H 5.000 . 5.500 4.176 4.176 4.176 . 0 0 "[ ]" 1 61 1 4 ALA HA 1 7 GLU H 3.900 . 4.300 3.815 3.815 3.815 . 0 0 "[ ]" 1 62 1 4 ALA HA 1 7 GLU QB 3.900 . 5.300 3.984 3.984 3.984 . 0 0 "[ ]" 1 63 1 4 ALA HA 1 7 GLU QG 5.000 . 6.500 2.975 2.975 2.975 . 0 0 "[ ]" 1 64 1 4 ALA HA 1 8 ALA H 5.000 . 5.500 4.956 4.956 4.956 . 0 0 "[ ]" 1 65 1 4 ALA MB 1 5 TYR H 6.000 . 7.300 3.528 3.528 3.528 . 0 0 "[ ]" 1 66 1 4 ALA MB 1 6 GLU H 6.000 . 7.400 4.976 4.976 4.976 . 0 0 "[ ]" 1 67 1 4 ALA MB 1 7 GLU H 6.000 . 7.500 4.986 4.986 4.986 . 0 0 "[ ]" 1 68 1 5 TYR H 1 6 GLU H 2.800 . 3.100 2.046 2.046 2.046 . 0 0 "[ ]" 1 69 1 5 TYR H 1 6 GLU QB 5.000 . 6.500 4.331 4.331 4.331 . 0 0 "[ ]" 1 70 1 5 TYR H 1 6 GLU QG 5.000 . 6.500 3.127 3.127 3.127 . 0 0 "[ ]" 1 71 1 5 TYR HA 1 6 GLU H 2.800 . 3.100 3.517 3.517 3.517 0.417 1 0 "[ ]" 1 72 1 5 TYR HA 1 6 GLU QB 5.000 . 6.400 5.521 5.521 5.521 . 0 0 "[ ]" 1 73 1 5 TYR HA 1 6 GLU QG 5.000 . 6.500 4.789 4.789 4.789 . 0 0 "[ ]" 1 74 1 5 TYR HA 1 8 ALA H 3.900 . 4.300 3.310 3.310 3.310 . 0 0 "[ ]" 1 75 1 5 TYR HA 1 8 ALA MB 2.800 . 4.100 2.689 2.689 2.689 . 0 0 "[ ]" 1 76 1 5 TYR HA 1 9 ALA H 5.000 . 5.500 4.483 4.483 4.483 . 0 0 "[ ]" 1 77 1 5 TYR HA 1 12 LEU QD 5.000 . 7.900 5.579 5.579 5.579 . 0 0 "[ ]" 1 78 1 5 TYR QB 1 6 GLU H 2.800 . 4.100 3.347 3.347 3.347 . 0 0 "[ ]" 1 79 1 5 TYR QB 1 6 GLU HA 5.000 . 6.500 4.808 4.808 4.808 . 0 0 "[ ]" 1 80 1 5 TYR QB 1 6 GLU QB 5.000 . 7.500 4.978 4.978 4.978 . 0 0 "[ ]" 1 81 1 5 TYR QB 1 6 GLU QG 5.000 . 7.500 4.581 4.581 4.581 . 0 0 "[ ]" 1 82 1 5 TYR QB 1 7 GLU H 5.000 . 6.500 5.029 5.029 5.029 . 0 0 "[ ]" 1 83 1 5 TYR QB 1 7 GLU QB 6.000 . 8.500 6.485 6.485 6.485 . 0 0 "[ ]" 1 84 1 5 TYR QB 1 8 ALA H 5.000 . 6.500 4.923 4.923 4.923 . 0 0 "[ ]" 1 85 1 5 TYR QB 1 9 ALA H 6.000 . 7.500 5.408 5.408 5.408 . 0 0 "[ ]" 1 86 1 5 TYR QB 1 12 LEU QD 6.000 . 9.900 5.617 5.617 5.617 . 0 0 "[ ]" 1 87 1 5 TYR QD 1 6 GLU H 6.000 . 8.400 2.355 2.355 2.355 . 0 0 "[ ]" 1 88 1 5 TYR QD 1 6 GLU HA 6.000 . 8.400 3.923 3.923 3.923 . 0 0 "[ ]" 1 89 1 5 TYR QD 1 7 GLU H 6.000 . 8.500 4.821 4.821 4.821 . 0 0 "[ ]" 1 90 1 5 TYR QD 1 7 GLU QB 6.000 . 9.500 6.496 6.496 6.496 . 0 0 "[ ]" 1 91 1 5 TYR QD 1 7 GLU QG 6.000 . 9.400 5.324 5.324 5.324 . 0 0 "[ ]" 1 92 1 5 TYR QD 1 8 ALA H 6.000 . 8.500 5.392 5.392 5.392 . 0 0 "[ ]" 1 93 1 5 TYR QD 1 8 ALA MB 6.000 . 9.400 4.417 4.417 4.417 . 0 0 "[ ]" 1 94 1 5 TYR QD 1 9 ALA H 6.000 . 8.500 5.078 5.078 5.078 . 0 0 "[ ]" 1 95 1 5 TYR QD 1 12 LEU QD 6.000 . 10.900 5.102 5.102 5.102 . 0 0 "[ ]" 1 96 1 5 TYR QE 1 6 GLU H 6.000 . 8.500 3.797 3.797 3.797 . 0 0 "[ ]" 1 97 1 5 TYR QE 1 6 GLU HA 6.000 . 8.500 3.914 3.914 3.914 . 0 0 "[ ]" 1 98 1 5 TYR QE 1 7 GLU H 6.000 . 8.500 5.974 5.974 5.974 . 0 0 "[ ]" 1 99 1 5 TYR QE 1 7 GLU HA 6.000 . 8.500 7.819 7.819 7.819 . 0 0 "[ ]" 1 100 1 5 TYR QE 1 7 GLU QB 6.000 . 9.500 7.539 7.539 7.539 . 0 0 "[ ]" 1 101 1 5 TYR QE 1 7 GLU QG 6.000 . 9.500 6.734 6.734 6.734 . 0 0 "[ ]" 1 102 1 5 TYR QE 1 8 ALA H 6.000 . 8.500 6.715 6.715 6.715 . 0 0 "[ ]" 1 103 1 5 TYR QE 1 8 ALA MB 6.000 . 9.500 5.881 5.881 5.881 . 0 0 "[ ]" 1 104 1 5 TYR QE 1 9 ALA H 6.000 . 8.500 5.848 5.848 5.848 . 0 0 "[ ]" 1 105 1 5 TYR QE 1 12 LEU QD 6.000 . 10.900 5.852 5.852 5.852 . 0 0 "[ ]" 1 106 1 6 GLU H 1 7 GLU H 2.800 . 3.100 2.629 2.629 2.629 . 0 0 "[ ]" 1 107 1 6 GLU H 1 8 ALA H 3.900 . 4.300 4.149 4.149 4.149 . 0 0 "[ ]" 1 108 1 6 GLU H 1 8 ALA MB 5.000 . 6.500 4.824 4.824 4.824 . 0 0 "[ ]" 1 109 1 6 GLU HA 1 7 GLU H 2.800 . 3.100 3.524 3.524 3.524 0.424 1 0 "[ ]" 1 110 1 6 GLU HA 1 9 ALA H 3.900 . 4.300 3.347 3.347 3.347 . 0 0 "[ ]" 1 111 1 6 GLU HA 1 9 ALA MB 2.800 . 4.100 2.564 2.564 2.564 . 0 0 "[ ]" 1 112 1 6 GLU HA 1 10 GLU H 5.000 . 5.500 4.855 4.855 4.855 . 0 0 "[ ]" 1 113 1 6 GLU QB 1 7 GLU H 3.900 . 5.300 3.446 3.446 3.446 . 0 0 "[ ]" 1 114 1 6 GLU QB 1 8 ALA H 5.000 . 6.500 5.102 5.102 5.102 . 0 0 "[ ]" 1 115 1 6 GLU QB 1 9 ALA H 3.900 . 5.300 4.787 4.787 4.787 . 0 0 "[ ]" 1 116 1 6 GLU QG 1 7 GLU H 3.900 . 5.300 1.815 1.815 1.815 . 0 0 "[ ]" 1 117 1 7 GLU H 1 8 ALA H 2.800 . 3.100 2.542 2.542 2.542 . 0 0 "[ ]" 1 118 1 7 GLU H 1 8 ALA MB 3.900 . 5.300 4.154 4.154 4.154 . 0 0 "[ ]" 1 119 1 7 GLU HA 1 8 ALA H 2.800 . 3.100 3.534 3.534 3.534 0.434 1 0 "[ ]" 1 120 1 7 GLU HA 1 10 GLU H 3.900 . 4.300 3.664 3.664 3.664 . 0 0 "[ ]" 1 121 1 7 GLU HA 1 10 GLU QB 3.900 . 5.300 3.304 3.304 3.304 . 0 0 "[ ]" 1 122 1 7 GLU HA 1 10 GLU HG2 5.000 . 5.500 5.591 5.591 5.591 0.091 1 0 "[ ]" 1 123 1 7 GLU HA 1 10 GLU HG3 5.000 . 5.500 4.716 4.716 4.716 . 0 0 "[ ]" 1 124 1 7 GLU HA 1 11 GLU H 5.000 . 5.500 4.716 4.716 4.716 . 0 0 "[ ]" 1 125 1 7 GLU QB 1 8 ALA H 2.800 . 4.100 3.395 3.395 3.395 . 0 0 "[ ]" 1 126 1 7 GLU QB 1 9 ALA H 3.900 . 5.300 4.929 4.929 4.929 . 0 0 "[ ]" 1 127 1 7 GLU QG 1 8 ALA H 3.900 . 5.300 1.964 1.964 1.964 . 0 0 "[ ]" 1 128 1 7 GLU QG 1 9 ALA H 3.900 . 5.300 4.094 4.094 4.094 . 0 0 "[ ]" 1 129 1 8 ALA H 1 9 ALA H 2.800 . 3.100 2.549 2.549 2.549 . 0 0 "[ ]" 1 130 1 8 ALA HA 1 9 ALA H 3.900 . 4.300 3.528 3.528 3.528 . 0 0 "[ ]" 1 131 1 8 ALA HA 1 11 GLU H 3.900 . 4.300 3.082 3.082 3.082 . 0 0 "[ ]" 1 132 1 8 ALA HA 1 11 GLU QB 2.800 . 4.100 2.327 2.327 2.327 . 0 0 "[ ]" 1 133 1 8 ALA HA 1 11 GLU QG 3.900 . 5.300 3.915 3.915 3.915 . 0 0 "[ ]" 1 134 1 8 ALA HA 1 12 LEU H 3.900 . 4.300 3.859 3.859 3.859 . 0 0 "[ ]" 1 135 1 8 ALA MB 1 11 GLU QB 3.900 . 6.300 3.490 3.490 3.490 . 0 0 "[ ]" 1 136 1 8 ALA MB 1 11 GLU QG 3.900 . 6.300 4.648 4.648 4.648 . 0 0 "[ ]" 1 137 1 8 ALA MB 1 12 LEU H 3.900 . 5.300 4.253 4.253 4.253 . 0 0 "[ ]" 1 138 1 9 ALA H 1 10 GLU H 2.800 . 3.100 2.705 2.705 2.705 . 0 0 "[ ]" 1 139 1 9 ALA H 1 11 GLU H 3.900 . 4.300 4.018 4.018 4.018 . 0 0 "[ ]" 1 140 1 9 ALA H 1 12 LEU QD 5.000 . 7.900 4.106 4.106 4.106 . 0 0 "[ ]" 1 141 1 9 ALA HA 1 12 LEU H 3.900 . 4.300 3.563 3.563 3.563 . 0 0 "[ ]" 1 142 1 9 ALA HA 1 12 LEU HB2 3.900 . 4.300 2.623 2.623 2.623 . 0 0 "[ ]" 1 143 1 9 ALA HA 1 12 LEU HB3 3.900 . 4.300 4.064 4.064 4.064 . 0 0 "[ ]" 1 144 1 9 ALA HA 1 12 LEU QD 3.900 . 6.700 2.300 2.300 2.300 . 0 0 "[ ]" 1 145 1 9 ALA HA 1 12 LEU HG 3.900 . 4.300 3.715 3.715 3.715 . 0 0 "[ ]" 1 146 1 9 ALA MB 1 10 GLU QB 3.900 . 6.300 3.981 3.981 3.981 . 0 0 "[ ]" 1 147 1 9 ALA MB 1 10 GLU HG2 5.000 . 6.500 4.773 4.773 4.773 . 0 0 "[ ]" 1 148 1 9 ALA MB 1 10 GLU HG3 5.000 . 6.500 3.235 3.235 3.235 . 0 0 "[ ]" 1 149 1 9 ALA MB 1 12 LEU HB2 5.000 . 6.500 4.142 4.142 4.142 . 0 0 "[ ]" 1 150 1 9 ALA MB 1 12 LEU HB3 5.000 . 6.500 5.328 5.328 5.328 . 0 0 "[ ]" 1 151 1 9 ALA MB 1 12 LEU QD 3.900 . 7.700 3.632 3.632 3.632 . 0 0 "[ ]" 1 152 1 10 GLU H 1 11 GLU H 2.800 . 3.100 2.525 2.525 2.525 . 0 0 "[ ]" 1 153 1 10 GLU H 1 12 LEU H 3.900 . 4.300 3.964 3.964 3.964 . 0 0 "[ ]" 1 154 1 10 GLU H 1 12 LEU HB2 5.000 . 5.500 4.770 4.770 4.770 . 0 0 "[ ]" 1 155 1 10 GLU H 1 12 LEU HB3 6.000 . 6.500 6.522 6.522 6.522 0.022 1 0 "[ ]" 1 156 1 10 GLU H 1 12 LEU QD 5.000 . 7.900 5.035 5.035 5.035 . 0 0 "[ ]" 1 157 1 10 GLU H 1 12 LEU HG 5.000 . 5.500 5.590 5.590 5.590 0.090 1 0 "[ ]" 1 158 1 10 GLU H 1 13 ALA MB 5.000 . 6.500 5.124 5.124 5.124 . 0 0 "[ ]" 1 159 1 10 GLU HA 1 11 GLU H 3.900 . 4.300 3.554 3.554 3.554 . 0 0 "[ ]" 1 160 1 10 GLU HA 1 13 ALA MB 3.900 . 5.200 3.038 3.038 3.038 . 0 0 "[ ]" 1 161 1 10 GLU HA 1 14 LYS H 5.000 . 5.500 4.032 4.032 4.032 . 0 0 "[ ]" 1 162 1 10 GLU HA 1 14 LYS QB 5.000 . 6.500 4.049 4.049 4.049 . 0 0 "[ ]" 1 163 1 10 GLU HA 1 14 LYS QE 5.000 . 6.500 4.624 4.624 4.624 . 0 0 "[ ]" 1 164 1 10 GLU QB 1 11 GLU H 2.800 . 4.100 2.627 2.627 2.627 . 0 0 "[ ]" 1 165 1 10 GLU QB 1 13 ALA MB 5.000 . 7.500 4.629 4.629 4.629 . 0 0 "[ ]" 1 166 1 10 GLU QB 1 14 LYS QB 5.000 . 7.500 3.782 3.782 3.782 . 0 0 "[ ]" 1 167 1 10 GLU QB 1 14 LYS QE 5.000 . 7.500 3.182 3.182 3.182 . 0 0 "[ ]" 1 168 1 10 GLU HG2 1 11 GLU H 5.000 . 5.500 5.163 5.163 5.163 . 0 0 "[ ]" 1 169 1 10 GLU HG2 1 13 ALA MB 5.000 . 6.500 4.982 4.982 4.982 . 0 0 "[ ]" 1 170 1 10 GLU HG2 1 14 LYS QB 5.000 . 6.500 5.115 5.115 5.115 . 0 0 "[ ]" 1 171 1 10 GLU HG2 1 14 LYS QE 5.000 . 6.500 4.926 4.926 4.926 . 0 0 "[ ]" 1 172 1 10 GLU HG3 1 11 GLU H 5.000 . 5.500 4.596 4.596 4.596 . 0 0 "[ ]" 1 173 1 10 GLU HG3 1 13 ALA MB 5.000 . 6.500 4.963 4.963 4.963 . 0 0 "[ ]" 1 174 1 10 GLU HG3 1 14 LYS QB 5.000 . 6.500 5.856 5.856 5.856 . 0 0 "[ ]" 1 175 1 10 GLU HG3 1 14 LYS QE 5.000 . 6.500 5.847 5.847 5.847 . 0 0 "[ ]" 1 176 1 11 GLU H 1 12 LEU H 2.800 . 3.100 2.531 2.531 2.531 . 0 0 "[ ]" 1 177 1 11 GLU H 1 12 LEU HB2 5.000 . 5.500 4.340 4.340 4.340 . 0 0 "[ ]" 1 178 1 11 GLU H 1 12 LEU HB3 5.000 . 5.500 5.914 5.914 5.914 0.414 1 0 "[ ]" 1 179 1 11 GLU H 1 12 LEU QD 5.000 . 7.900 4.761 4.761 4.761 . 0 0 "[ ]" 1 180 1 11 GLU H 1 12 LEU HG 5.000 . 5.500 4.536 4.536 4.536 . 0 0 "[ ]" 1 181 1 11 GLU H 1 13 ALA H 3.900 . 4.300 4.340 4.340 4.340 0.040 1 0 "[ ]" 1 182 1 11 GLU H 1 13 ALA MB 5.000 . 6.500 5.094 5.094 5.094 . 0 0 "[ ]" 1 183 1 11 GLU H 1 14 LYS QB 5.000 . 6.500 4.470 4.470 4.470 . 0 0 "[ ]" 1 184 1 11 GLU HA 1 14 LYS QB 3.900 . 5.300 2.592 2.592 2.592 . 0 0 "[ ]" 1 185 1 11 GLU HA 1 14 LYS QD 3.900 . 5.300 3.112 3.112 3.112 . 0 0 "[ ]" 1 186 1 11 GLU HA 1 14 LYS QE 3.900 . 5.300 2.911 2.911 2.911 . 0 0 "[ ]" 1 187 1 11 GLU HA 1 14 LYS QG 3.900 . 5.300 4.532 4.532 4.532 . 0 0 "[ ]" 1 188 1 11 GLU QB 1 12 LEU H 2.800 . 4.100 2.625 2.625 2.625 . 0 0 "[ ]" 1 189 1 11 GLU QB 1 12 LEU QD 5.000 . 8.900 3.869 3.869 3.869 . 0 0 "[ ]" 1 190 1 11 GLU QB 1 14 LYS H 5.000 . 6.500 4.891 4.891 4.891 . 0 0 "[ ]" 1 191 1 11 GLU QG 1 12 LEU H 3.900 . 5.300 4.059 4.059 4.059 . 0 0 "[ ]" 1 192 1 11 GLU QG 1 12 LEU QD 5.000 . 8.900 4.424 4.424 4.424 . 0 0 "[ ]" 1 193 1 11 GLU QG 1 12 LEU HG 5.000 . 6.500 4.801 4.801 4.801 . 0 0 "[ ]" 1 194 1 11 GLU QG 1 14 LYS H 5.000 . 6.500 4.973 4.973 4.973 . 0 0 "[ ]" 1 195 1 12 LEU H 1 13 ALA H 2.800 . 3.100 2.736 2.736 2.736 . 0 0 "[ ]" 1 196 1 12 LEU H 1 13 ALA MB 3.900 . 5.300 4.330 4.330 4.330 . 0 0 "[ ]" 1 197 1 12 LEU H 1 14 LYS H 3.900 . 4.300 3.845 3.845 3.845 . 0 0 "[ ]" 1 198 1 12 LEU HA 1 15 SER QB 3.900 . 5.300 3.161 3.161 3.161 . 0 0 "[ ]" 1 199 1 12 LEU HB2 1 13 ALA H 3.900 . 4.300 2.470 2.470 2.470 . 0 0 "[ ]" 1 200 1 12 LEU HB2 1 13 ALA MB 5.000 . 6.500 3.874 3.874 3.874 . 0 0 "[ ]" 1 201 1 12 LEU HB2 1 14 LYS H 5.000 . 5.500 4.679 4.679 4.679 . 0 0 "[ ]" 1 202 1 12 LEU HB3 1 13 ALA H 3.900 . 4.300 3.140 3.140 3.140 . 0 0 "[ ]" 1 203 1 12 LEU HB3 1 13 ALA MB 5.000 . 6.500 4.164 4.164 4.164 . 0 0 "[ ]" 1 204 1 12 LEU HB3 1 14 LYS H 5.000 . 5.500 5.222 5.222 5.222 . 0 0 "[ ]" 1 205 1 12 LEU QD 1 13 ALA H 3.900 . 6.700 3.975 3.975 3.975 . 0 0 "[ ]" 1 206 1 12 LEU QD 1 13 ALA MB 5.000 . 8.900 4.611 4.611 4.611 . 0 0 "[ ]" 1 207 1 12 LEU QD 1 14 LYS H 5.000 . 7.900 5.256 5.256 5.256 . 0 0 "[ ]" 1 208 1 12 LEU QD 1 15 SER H 5.000 . 7.900 5.754 5.754 5.754 . 0 0 "[ ]" 1 209 1 12 LEU HG 1 13 ALA H 3.900 . 4.300 4.507 4.507 4.507 0.207 1 0 "[ ]" 1 210 1 13 ALA H 1 14 LYS H 2.800 . 3.100 2.516 2.516 2.516 . 0 0 "[ ]" 1 211 1 13 ALA H 1 14 LYS QB 5.000 . 6.500 4.243 4.243 4.243 . 0 0 "[ ]" 1 212 1 13 ALA HA 1 14 LYS H 3.900 . 4.300 3.529 3.529 3.529 . 0 0 "[ ]" 1 213 1 13 ALA HA 1 15 SER H 5.000 . 5.500 4.021 4.021 4.021 . 0 0 "[ ]" 1 214 1 13 ALA MB 1 14 LYS H 2.800 . 4.100 2.629 2.629 2.629 . 0 0 "[ ]" 1 215 1 13 ALA MB 1 14 LYS HA 3.900 . 5.300 4.017 4.017 4.017 . 0 0 "[ ]" 1 216 1 13 ALA MB 1 15 SER H 3.900 . 5.300 4.592 4.592 4.592 . 0 0 "[ ]" 1 217 1 14 LYS H 1 15 SER H 3.900 . 4.300 3.365 3.365 3.365 . 0 0 "[ ]" 1 218 1 14 LYS HA 1 15 SER H 2.800 . 3.100 2.708 2.708 2.708 . 0 0 "[ ]" 1 219 1 14 LYS QB 1 15 SER H 3.900 . 5.300 3.996 3.996 3.996 . 0 0 "[ ]" 1 220 1 14 LYS QD 1 15 SER H 3.900 . 5.300 4.899 4.899 4.899 . 0 0 "[ ]" 1 stop_ save_
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