NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469051 | 1ad7 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ad7 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 189 _Distance_constraint_stats_list.Viol_count 61 _Distance_constraint_stats_list.Viol_total 39.696 _Distance_constraint_stats_list.Viol_max 6.302 _Distance_constraint_stats_list.Viol_rms 0.6756 _Distance_constraint_stats_list.Viol_average_all_restraints 0.2100 _Distance_constraint_stats_list.Viol_average_violations_only 0.6508 _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 2 GLU 0.005 0.005 1 0 "[ ]" 1 3 CGU 0.503 0.232 1 0 "[ ]" 1 4 CGU 17.015 6.302 1 1 [+] 1 5 LEU 3.158 0.878 1 1 [+] 1 6 GLN 0.956 0.371 1 0 "[ ]" 1 7 CGU 12.672 6.302 1 1 [+] 1 8 ASN 7.894 4.444 1 1 [+] 1 9 GLN 1.224 0.422 1 0 "[ ]" 1 10 CGU 5.697 1.812 1 1 [+] 1 11 LEU 1.036 0.485 1 0 "[ ]" 1 12 ILE 1.964 0.623 1 1 [+] 1 13 ARG 6.784 3.273 1 1 [+] 1 14 CGU 3.296 1.352 1 1 [+] 1 15 LYS 2.643 1.352 1 1 [+] 1 16 SER 4.128 3.273 1 1 [+] 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 2 GLU H 1 2 GLU HA 2.700 2.200 3.200 2.993 2.993 2.993 . 0 0 "[ ]" 1 2 1 2 GLU H 1 2 GLU HB2 2.800 2.200 3.900 3.905 3.905 3.905 0.005 1 0 "[ ]" 1 3 1 2 GLU H 1 2 GLU HB3 2.900 2.300 4.000 3.840 3.840 3.840 . 0 0 "[ ]" 1 4 1 2 GLU HA 1 2 GLU HB2 2.600 2.100 3.600 2.707 2.707 2.707 . 0 0 "[ ]" 1 5 1 2 GLU HA 1 2 GLU HB3 2.600 2.100 3.600 2.317 2.317 2.317 . 0 0 "[ ]" 1 6 1 2 GLU HA 1 3 CGU H 3.100 2.500 3.700 2.994 2.994 2.994 . 0 0 "[ ]" 1 7 1 3 CGU H 1 3 CGU HA 2.800 2.200 3.400 3.055 3.055 3.055 . 0 0 "[ ]" 1 8 1 3 CGU H 1 3 CGU HB2 2.600 2.100 3.600 3.820 3.820 3.820 0.220 1 0 "[ ]" 1 9 1 3 CGU H 1 3 CGU HB3 2.700 2.200 3.700 2.695 2.695 2.695 . 0 0 "[ ]" 1 10 1 3 CGU H 1 3 CGU HG 3.100 2.500 3.700 2.914 2.914 2.914 . 0 0 "[ ]" 1 11 1 3 CGU H 1 4 CGU H 2.500 . 3.000 2.892 2.892 2.892 . 0 0 "[ ]" 1 12 1 3 CGU HA 1 3 CGU HB2 2.400 . 3.400 2.509 2.509 2.509 . 0 0 "[ ]" 1 13 1 3 CGU HA 1 3 CGU HB3 2.300 . 3.300 3.097 3.097 3.097 . 0 0 "[ ]" 1 14 1 3 CGU HA 1 3 CGU HG 2.600 2.100 3.100 2.837 2.837 2.837 . 0 0 "[ ]" 1 15 1 3 CGU HB2 1 3 CGU HB3 2.300 . 3.800 1.750 1.750 1.750 0.050 1 0 "[ ]" 1 16 1 3 CGU HB2 1 3 CGU HG 2.500 . 3.500 3.006 3.006 3.006 . 0 0 "[ ]" 1 17 1 3 CGU HB3 1 3 CGU HG 2.400 . 3.400 2.860 2.860 2.860 . 0 0 "[ ]" 1 18 1 3 CGU HB3 1 4 CGU H 2.900 2.300 4.000 4.232 4.232 4.232 0.232 1 0 "[ ]" 1 19 1 4 CGU H 1 4 CGU HA 2.500 . 3.000 3.040 3.040 3.040 0.040 1 0 "[ ]" 1 20 1 4 CGU H 1 4 CGU HB2 2.400 . 3.400 3.955 3.955 3.955 0.555 1 1 [+] 1 21 1 4 CGU H 1 4 CGU HB3 2.400 . 3.400 3.522 3.522 3.522 0.122 1 0 "[ ]" 1 22 1 4 CGU H 1 4 CGU HG 2.800 2.200 3.400 2.440 2.440 2.440 . 0 0 "[ ]" 1 23 1 4 CGU H 1 5 LEU H 2.900 2.300 4.000 2.213 2.213 2.213 0.087 1 0 "[ ]" 1 24 1 4 CGU HA 1 4 CGU HB2 3.000 2.400 4.100 2.577 2.577 2.577 . 0 0 "[ ]" 1 25 1 4 CGU HA 1 4 CGU HB3 2.800 2.200 3.900 2.430 2.430 2.430 . 0 0 "[ ]" 1 26 1 4 CGU HA 1 4 CGU HG 2.400 . 2.900 3.760 3.760 3.760 0.860 1 1 [+] 1 27 1 4 CGU HA 1 5 LEU H 2.900 2.300 3.500 2.959 2.959 2.959 . 0 0 "[ ]" 1 28 1 4 CGU HA 1 7 CGU H 2.900 2.300 4.000 6.593 6.593 6.593 2.593 1 1 [+] 1 29 1 4 CGU HB2 1 4 CGU HB3 2.500 . 4.000 1.749 1.749 1.749 0.251 1 0 "[ ]" 1 30 1 4 CGU HB2 1 4 CGU HG 2.500 . 3.500 2.838 2.838 2.838 . 0 0 "[ ]" 1 31 1 4 CGU HB2 1 5 LEU H 2.600 2.100 3.600 4.476 4.476 4.476 0.876 1 1 [+] 1 32 1 4 CGU HB3 1 4 CGU HG 2.500 . 3.500 3.022 3.022 3.022 . 0 0 "[ ]" 1 33 1 4 CGU HB3 1 5 LEU H 2.900 2.300 4.000 4.652 4.652 4.652 0.652 1 1 [+] 1 34 1 4 CGU HG 1 7 CGU HG 3.100 2.500 3.700 10.002 10.002 10.002 6.302 1 1 [+] 1 35 1 4 CGU HG 1 8 ASN H 4.000 3.200 5.200 9.644 9.644 9.644 4.444 1 1 [+] 1 36 1 5 LEU CD1 1 5 LEU HA 2.500 . 5.000 4.642 4.642 4.642 . 0 0 "[ ]" 1 37 1 5 LEU CD2 1 5 LEU QB 2.800 2.200 5.400 2.763 2.763 2.763 . 0 0 "[ ]" 1 38 1 5 LEU H 1 5 LEU HA 2.800 2.200 3.400 2.984 2.984 2.984 . 0 0 "[ ]" 1 39 1 5 LEU H 1 5 LEU QB 2.800 2.200 3.700 3.470 3.470 3.470 . 0 0 "[ ]" 1 40 1 5 LEU H 1 6 GLN H 2.400 . 2.900 3.234 3.234 3.234 0.334 1 0 "[ ]" 1 41 1 5 LEU HA 1 5 LEU QB 2.500 2.100 3.500 2.189 2.189 2.189 . 0 0 "[ ]" 1 42 1 5 LEU HA 1 5 LEU HG 2.600 2.100 3.100 3.978 3.978 3.978 0.878 1 1 [+] 1 43 1 5 LEU HA 1 6 GLN H 2.800 2.200 3.400 2.267 2.267 2.267 . 0 0 "[ ]" 1 44 1 5 LEU QB 1 6 GLN H 3.100 2.500 4.000 3.859 3.859 3.859 . 0 0 "[ ]" 1 45 1 5 LEU QB 1 8 ASN H 3.100 2.500 4.100 4.430 4.430 4.430 0.330 1 0 "[ ]" 1 46 1 6 GLN H 1 6 GLN HA 2.500 . 3.000 3.017 3.017 3.017 0.017 1 0 "[ ]" 1 47 1 6 GLN H 1 6 GLN HB2 2.500 . 3.500 2.476 2.476 2.476 . 0 0 "[ ]" 1 48 1 6 GLN H 1 6 GLN HB3 2.500 . 3.500 3.696 3.696 3.696 0.196 1 0 "[ ]" 1 49 1 6 GLN H 1 6 GLN HG2 3.100 2.500 4.200 3.117 3.117 3.117 . 0 0 "[ ]" 1 50 1 6 GLN H 1 6 GLN HG3 3.400 2.700 4.600 3.101 3.101 3.101 . 0 0 "[ ]" 1 51 1 6 GLN H 1 7 CGU H 2.500 . 3.000 2.308 2.308 2.308 . 0 0 "[ ]" 1 52 1 6 GLN HA 1 6 GLN HB2 3.100 2.500 4.200 3.091 3.091 3.091 . 0 0 "[ ]" 1 53 1 6 GLN HA 1 6 GLN HB3 2.800 2.200 3.900 2.561 2.561 2.561 . 0 0 "[ ]" 1 54 1 6 GLN HA 1 6 GLN HG2 3.200 2.600 4.300 2.562 2.562 2.562 0.038 1 0 "[ ]" 1 55 1 6 GLN HA 1 6 GLN HG3 3.600 2.900 4.800 3.728 3.728 3.728 . 0 0 "[ ]" 1 56 1 6 GLN HA 1 7 CGU H 3.200 2.600 3.800 3.416 3.416 3.416 . 0 0 "[ ]" 1 57 1 6 GLN HB2 1 6 GLN HG2 2.800 2.200 4.400 2.970 2.970 2.970 . 0 0 "[ ]" 1 58 1 6 GLN HB2 1 7 CGU H 2.700 2.200 3.700 3.209 3.209 3.209 . 0 0 "[ ]" 1 59 1 6 GLN HB3 1 6 GLN HG2 2.700 2.200 4.200 2.924 2.924 2.924 . 0 0 "[ ]" 1 60 1 6 GLN HB3 1 7 CGU H 2.700 2.200 3.700 4.071 4.071 4.071 0.371 1 0 "[ ]" 1 61 1 6 GLN HG2 1 6 GLN NE2 3.200 2.600 4.100 3.263 3.263 3.263 . 0 0 "[ ]" 1 62 1 6 GLN HG3 1 6 GLN NE2 2.800 2.200 3.900 3.010 3.010 3.010 . 0 0 "[ ]" 1 63 1 7 CGU H 1 7 CGU HA 3.100 2.500 3.700 3.012 3.012 3.012 . 0 0 "[ ]" 1 64 1 7 CGU H 1 7 CGU HB2 2.500 . 3.500 2.619 2.619 2.619 . 0 0 "[ ]" 1 65 1 7 CGU H 1 7 CGU HB3 2.500 . 3.500 3.741 3.741 3.741 0.241 1 0 "[ ]" 1 66 1 7 CGU H 1 7 CGU HG 2.500 . 3.000 3.235 3.235 3.235 0.235 1 0 "[ ]" 1 67 1 7 CGU H 1 8 ASN H 3.300 2.600 4.000 2.986 2.986 2.986 . 0 0 "[ ]" 1 68 1 7 CGU HA 1 7 CGU HB2 2.500 . 3.500 2.617 2.617 2.617 . 0 0 "[ ]" 1 69 1 7 CGU HA 1 7 CGU HB3 2.500 . 3.500 2.399 2.399 2.399 . 0 0 "[ ]" 1 70 1 7 CGU HA 1 7 CGU HG 2.700 2.200 3.200 3.714 3.714 3.714 0.514 1 1 [+] 1 71 1 7 CGU HA 1 8 ASN H 3.300 2.600 4.000 3.029 3.029 3.029 . 0 0 "[ ]" 1 72 1 7 CGU HB2 1 7 CGU HB3 3.000 2.400 4.600 1.757 1.757 1.757 0.643 1 1 [+] 1 73 1 7 CGU HB2 1 7 CGU HG 2.600 2.100 3.600 3.060 3.060 3.060 . 0 0 "[ ]" 1 74 1 7 CGU HB2 1 8 ASN H 2.700 2.200 3.700 4.579 4.579 4.579 0.879 1 1 [+] 1 75 1 7 CGU HB3 1 7 CGU HG 2.600 2.100 3.600 2.761 2.761 2.761 . 0 0 "[ ]" 1 76 1 7 CGU HB3 1 8 ASN H 2.700 2.200 3.700 4.594 4.594 4.594 0.894 1 1 [+] 1 77 1 8 ASN H 1 8 ASN HB2 2.500 . 3.500 2.787 2.787 2.787 . 0 0 "[ ]" 1 78 1 8 ASN H 1 8 ASN HB3 2.500 . 3.500 3.784 3.784 3.784 0.284 1 0 "[ ]" 1 79 1 8 ASN HA 1 8 ASN HB2 3.200 2.600 4.400 3.098 3.098 3.098 . 0 0 "[ ]" 1 80 1 8 ASN HA 1 8 ASN HB3 3.200 2.600 4.400 2.436 2.436 2.436 0.164 1 0 "[ ]" 1 81 1 8 ASN HB2 1 8 ASN HD21 4.000 3.200 6.200 3.551 3.551 3.551 . 0 0 "[ ]" 1 82 1 8 ASN HB2 1 9 GLN H 3.100 2.500 4.200 4.458 4.458 4.458 0.258 1 0 "[ ]" 1 83 1 8 ASN HB3 1 8 ASN HD21 3.300 2.600 5.000 2.380 2.380 2.380 0.220 1 0 "[ ]" 1 84 1 8 ASN HB3 1 8 ASN HD22 4.200 3.300 6.500 3.589 3.589 3.589 . 0 0 "[ ]" 1 85 1 8 ASN HB3 1 9 GLN H 2.800 2.200 3.900 4.322 4.322 4.322 0.422 1 0 "[ ]" 1 86 1 9 GLN H 1 9 GLN HA 2.500 . 3.000 3.037 3.037 3.037 0.037 1 0 "[ ]" 1 87 1 9 GLN H 1 9 GLN HB2 2.700 2.200 3.700 2.417 2.417 2.417 . 0 0 "[ ]" 1 88 1 9 GLN H 1 9 GLN HB3 3.000 2.400 4.100 3.688 3.688 3.688 . 0 0 "[ ]" 1 89 1 9 GLN H 1 9 GLN HG2 3.100 2.500 4.200 3.039 3.039 3.039 . 0 0 "[ ]" 1 90 1 9 GLN H 1 9 GLN HG3 3.100 2.500 4.200 4.009 4.009 4.009 . 0 0 "[ ]" 1 91 1 9 GLN HA 1 9 GLN HB2 3.100 2.500 4.200 3.083 3.083 3.083 . 0 0 "[ ]" 1 92 1 9 GLN HA 1 9 GLN HB3 2.900 2.300 4.000 2.619 2.619 2.619 . 0 0 "[ ]" 1 93 1 9 GLN HA 1 9 GLN HG2 3.000 2.400 4.100 2.964 2.964 2.964 . 0 0 "[ ]" 1 94 1 9 GLN HA 1 9 GLN HG3 3.000 2.400 4.100 3.862 3.862 3.862 . 0 0 "[ ]" 1 95 1 9 GLN HA 1 10 CGU H 3.200 2.600 3.800 3.071 3.071 3.071 . 0 0 "[ ]" 1 96 1 9 GLN HA 1 12 ILE CD1 2.800 2.200 5.400 5.104 5.104 5.104 . 0 0 "[ ]" 1 97 1 9 GLN HA 1 12 ILE HB 2.400 . 2.900 3.136 3.136 3.136 0.236 1 0 "[ ]" 1 98 1 9 GLN HA 1 12 ILE QG 2.900 2.300 4.000 4.271 4.271 4.271 0.271 1 0 "[ ]" 1 99 1 9 GLN HB2 1 9 GLN HG3 2.700 2.200 4.200 2.411 2.411 2.411 . 0 0 "[ ]" 1 100 1 9 GLN HB3 1 9 GLN HG3 2.800 2.200 4.400 2.620 2.620 2.620 . 0 0 "[ ]" 1 101 1 10 CGU H 1 10 CGU HA 4.800 3.800 6.200 3.026 3.026 3.026 0.774 1 1 [+] 1 102 1 10 CGU H 1 10 CGU HB2 2.600 2.100 3.600 3.739 3.739 3.739 0.139 1 0 "[ ]" 1 103 1 10 CGU H 1 10 CGU HB3 2.600 2.100 3.600 3.239 3.239 3.239 . 0 0 "[ ]" 1 104 1 10 CGU H 1 10 CGU HG 4.100 3.300 5.300 2.093 2.093 2.093 1.207 1 1 [+] 1 105 1 10 CGU H 1 11 LEU H 2.500 . 3.000 2.287 2.287 2.287 . 0 0 "[ ]" 1 106 1 10 CGU HA 1 10 CGU HB2 2.400 . 3.400 2.626 2.626 2.626 . 0 0 "[ ]" 1 107 1 10 CGU HA 1 10 CGU HB3 2.400 . 3.400 2.394 2.394 2.394 . 0 0 "[ ]" 1 108 1 10 CGU HA 1 10 CGU HG 2.700 2.200 3.200 3.850 3.850 3.850 0.650 1 1 [+] 1 109 1 10 CGU HA 1 13 ARG QB 2.500 . 3.500 5.312 5.312 5.312 1.812 1 1 [+] 1 110 1 10 CGU HA 1 13 ARG QD 3.500 2.800 4.700 2.074 2.074 2.074 0.726 1 1 [+] 1 111 1 10 CGU HA 1 13 ARG HG2 4.000 3.200 5.700 4.395 4.395 4.395 . 0 0 "[ ]" 1 112 1 10 CGU HB2 1 10 CGU HG 2.500 . 3.500 3.102 3.102 3.102 . 0 0 "[ ]" 1 113 1 10 CGU HB2 1 11 LEU H 2.900 2.300 4.000 3.914 3.914 3.914 . 0 0 "[ ]" 1 114 1 10 CGU HB3 1 10 CGU HG 2.500 . 3.500 2.591 2.591 2.591 . 0 0 "[ ]" 1 115 1 10 CGU HB3 1 11 LEU H 2.900 2.300 4.000 4.388 4.388 4.388 0.388 1 0 "[ ]" 1 116 1 11 LEU CD1 1 11 LEU H 3.300 2.600 6.000 4.761 4.761 4.761 . 0 0 "[ ]" 1 117 1 11 LEU CD1 1 11 LEU HA 2.400 . 3.400 2.800 2.800 2.800 . 0 0 "[ ]" 1 118 1 11 LEU CD1 1 11 LEU HB2 2.700 2.200 5.200 2.750 2.750 2.750 . 0 0 "[ ]" 1 119 1 11 LEU CD1 1 11 LEU HB3 3.100 2.500 6.200 3.479 3.479 3.479 . 0 0 "[ ]" 1 120 1 11 LEU CD2 1 11 LEU HA 3.000 2.400 5.600 4.248 4.248 4.248 . 0 0 "[ ]" 1 121 1 11 LEU CD2 1 11 LEU HB2 2.900 2.300 5.500 2.848 2.848 2.848 . 0 0 "[ ]" 1 122 1 11 LEU CD2 1 11 LEU HB3 3.100 2.500 6.200 2.722 2.722 2.722 . 0 0 "[ ]" 1 123 1 11 LEU H 1 11 LEU HA 2.600 2.100 3.100 3.045 3.045 3.045 . 0 0 "[ ]" 1 124 1 11 LEU H 1 11 LEU HB2 2.500 . 3.500 2.530 2.530 2.530 . 0 0 "[ ]" 1 125 1 11 LEU H 1 11 LEU HB3 2.600 2.100 3.600 2.949 2.949 2.949 . 0 0 "[ ]" 1 126 1 11 LEU H 1 12 ILE H 2.800 2.200 3.400 2.038 2.038 2.038 0.162 1 0 "[ ]" 1 127 1 11 LEU HA 1 11 LEU HB2 2.400 . 3.400 2.786 2.786 2.786 . 0 0 "[ ]" 1 128 1 11 LEU HA 1 11 LEU HB3 2.400 . 3.400 3.042 3.042 3.042 . 0 0 "[ ]" 1 129 1 11 LEU HA 1 12 ILE H 2.500 . 3.000 3.485 3.485 3.485 0.485 1 0 "[ ]" 1 130 1 11 LEU HB2 1 12 ILE H 3.500 2.800 4.700 3.614 3.614 3.614 . 0 0 "[ ]" 1 131 1 12 ILE CD1 1 12 ILE CG2 2.900 2.300 5.500 3.108 3.108 3.108 . 0 0 "[ ]" 1 132 1 12 ILE CD1 1 12 ILE H 3.200 2.600 5.800 4.286 4.286 4.286 . 0 0 "[ ]" 1 133 1 12 ILE CD1 1 12 ILE HB 2.700 2.200 5.200 2.791 2.791 2.791 . 0 0 "[ ]" 1 134 1 12 ILE CG2 1 12 ILE H 2.900 2.300 5.500 4.278 4.278 4.278 . 0 0 "[ ]" 1 135 1 12 ILE CG2 1 12 ILE HA 2.400 . 4.900 2.836 2.836 2.836 . 0 0 "[ ]" 1 136 1 12 ILE CG2 1 13 ARG H 2.700 2.200 5.200 4.880 4.880 4.880 . 0 0 "[ ]" 1 137 1 12 ILE H 1 12 ILE HA 2.800 2.200 3.400 3.027 3.027 3.027 . 0 0 "[ ]" 1 138 1 12 ILE H 1 12 ILE HB 2.300 . 2.800 2.638 2.638 2.638 . 0 0 "[ ]" 1 139 1 12 ILE H 1 12 ILE QG 2.500 . 3.300 2.492 2.492 2.492 . 0 0 "[ ]" 1 140 1 12 ILE H 1 13 ARG H 2.600 2.100 3.100 3.077 3.077 3.077 . 0 0 "[ ]" 1 141 1 12 ILE HA 1 12 ILE HB 2.400 . 2.900 3.087 3.087 3.087 0.187 1 0 "[ ]" 1 142 1 12 ILE HA 1 12 ILE QG 2.400 . 3.400 2.611 2.611 2.611 . 0 0 "[ ]" 1 143 1 12 ILE HA 1 13 ARG H 3.200 2.600 3.800 2.745 2.745 2.745 . 0 0 "[ ]" 1 144 1 12 ILE HB 1 12 ILE QG 2.600 2.100 3.600 2.426 2.426 2.426 . 0 0 "[ ]" 1 145 1 12 ILE QG 1 13 ARG H 2.800 2.200 3.900 4.523 4.523 4.523 0.623 1 1 [+] 1 146 1 13 ARG H 1 13 ARG HA 2.900 2.300 3.500 2.971 2.971 2.971 . 0 0 "[ ]" 1 147 1 13 ARG H 1 13 ARG QB 2.600 2.100 3.600 2.455 2.455 2.455 . 0 0 "[ ]" 1 148 1 13 ARG H 1 13 ARG HG2 4.800 3.800 6.700 4.077 4.077 4.077 . 0 0 "[ ]" 1 149 1 13 ARG H 1 13 ARG HG3 2.900 2.300 4.000 3.304 3.304 3.304 . 0 0 "[ ]" 1 150 1 13 ARG H 1 14 CGU H 2.600 2.100 3.100 2.536 2.536 2.536 . 0 0 "[ ]" 1 151 1 13 ARG HA 1 13 ARG QB 2.400 . 3.400 2.460 2.460 2.460 . 0 0 "[ ]" 1 152 1 13 ARG HA 1 13 ARG HG2 2.600 2.100 3.600 3.632 3.632 3.632 0.032 1 0 "[ ]" 1 153 1 13 ARG HA 1 13 ARG HG3 2.600 2.100 3.600 2.496 2.496 2.496 . 0 0 "[ ]" 1 154 1 13 ARG HA 1 14 CGU H 3.400 2.700 4.100 3.571 3.571 3.571 . 0 0 "[ ]" 1 155 1 13 ARG QB 1 13 ARG QD 2.600 2.400 4.100 2.386 2.386 2.386 0.014 1 0 "[ ]" 1 156 1 13 ARG QB 1 13 ARG HG2 2.800 2.400 4.400 2.218 2.218 2.218 0.182 1 0 "[ ]" 1 157 1 13 ARG QB 1 13 ARG HG3 3.300 2.600 4.400 2.571 2.571 2.571 0.029 1 0 "[ ]" 1 158 1 13 ARG QB 1 14 CGU H 2.700 2.200 3.700 2.631 2.631 2.631 . 0 0 "[ ]" 1 159 1 13 ARG QD 1 13 ARG HG2 2.600 2.400 4.000 2.538 2.538 2.538 . 0 0 "[ ]" 1 160 1 13 ARG QD 1 13 ARG HG3 2.500 2.300 4.000 2.207 2.207 2.207 0.093 1 0 "[ ]" 1 161 1 13 ARG QD 1 16 SER H 4.300 3.400 4.900 8.173 8.173 8.173 3.273 1 1 [+] 1 162 1 14 CGU H 1 14 CGU HA 2.600 2.100 3.100 3.044 3.044 3.044 . 0 0 "[ ]" 1 163 1 14 CGU H 1 14 CGU HB2 2.700 2.200 3.700 3.509 3.509 3.509 . 0 0 "[ ]" 1 164 1 14 CGU H 1 14 CGU HB3 2.600 2.100 3.600 3.852 3.852 3.852 0.252 1 0 "[ ]" 1 165 1 14 CGU H 1 14 CGU HG 2.600 2.100 3.100 2.416 2.416 2.416 . 0 0 "[ ]" 1 166 1 14 CGU H 1 15 LYS H 2.700 2.200 3.200 4.552 4.552 4.552 1.352 1 1 [+] 1 167 1 14 CGU HA 1 14 CGU HB2 2.700 2.200 3.700 2.379 2.379 2.379 . 0 0 "[ ]" 1 168 1 14 CGU HA 1 14 CGU HB3 2.700 2.200 3.700 2.665 2.665 2.665 . 0 0 "[ ]" 1 169 1 14 CGU HA 1 14 CGU HG 2.800 2.200 3.400 3.820 3.820 3.820 0.420 1 0 "[ ]" 1 170 1 14 CGU HA 1 15 LYS H 3.500 2.800 4.200 2.379 2.379 2.379 0.421 1 0 "[ ]" 1 171 1 14 CGU HB2 1 14 CGU HB3 3.200 2.600 4.800 1.749 1.749 1.749 0.851 1 1 [+] 1 172 1 14 CGU HB2 1 14 CGU HG 2.800 2.200 3.900 3.072 3.072 3.072 . 0 0 "[ ]" 1 173 1 14 CGU HB3 1 14 CGU HG 2.800 2.200 3.900 2.723 2.723 2.723 . 0 0 "[ ]" 1 174 1 15 LYS H 1 15 LYS HA 2.700 2.200 3.200 3.057 3.057 3.057 . 0 0 "[ ]" 1 175 1 15 LYS H 1 15 LYS QB 2.700 2.200 3.700 2.467 2.467 2.467 . 0 0 "[ ]" 1 176 1 15 LYS H 1 15 LYS QD 3.500 2.800 4.700 4.716 4.716 4.716 0.016 1 0 "[ ]" 1 177 1 15 LYS H 1 16 SER H 4.400 3.500 5.700 3.118 3.118 3.118 0.382 1 0 "[ ]" 1 178 1 15 LYS HA 1 15 LYS QB 2.800 2.200 3.900 2.593 2.593 2.593 . 0 0 "[ ]" 1 179 1 15 LYS HA 1 15 LYS QD 4.000 3.200 5.100 3.723 3.723 3.723 . 0 0 "[ ]" 1 180 1 15 LYS HA 1 15 LYS HG2 2.900 2.300 4.500 3.120 3.120 3.120 . 0 0 "[ ]" 1 181 1 15 LYS HA 1 16 SER H 2.900 2.300 3.500 2.607 2.607 2.607 . 0 0 "[ ]" 1 182 1 15 LYS QB 1 15 LYS QD 2.900 2.300 4.500 2.361 2.361 2.361 . 0 0 "[ ]" 1 183 1 15 LYS QB 1 16 SER H 2.900 2.300 3.500 3.973 3.973 3.973 0.473 1 0 "[ ]" 1 184 1 15 LYS QD 1 15 LYS HG2 2.800 2.200 4.400 2.434 2.434 2.434 . 0 0 "[ ]" 1 185 1 16 SER H 1 16 SER HA 2.700 2.200 3.200 3.040 3.040 3.040 . 0 0 "[ ]" 1 186 1 16 SER H 1 16 SER HB2 2.900 2.300 3.500 2.896 2.896 2.896 . 0 0 "[ ]" 1 187 1 16 SER H 1 16 SER HB3 2.900 2.300 3.500 3.314 3.314 3.314 . 0 0 "[ ]" 1 188 1 16 SER HA 1 16 SER HB2 2.900 2.300 4.000 2.839 2.839 2.839 . 0 0 "[ ]" 1 189 1 16 SER HA 1 16 SER HB3 2.900 2.300 4.000 2.996 2.996 2.996 . 0 0 "[ ]" 1 stop_ save_
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