NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614514 |
1cqu   |
4551 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cqu
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 309
_Distance_constraint_stats_list.Viol_count 933
_Distance_constraint_stats_list.Viol_total 2007.532
_Distance_constraint_stats_list.Viol_max 0.733
_Distance_constraint_stats_list.Viol_rms 0.0622
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0201
_Distance_constraint_stats_list.Viol_average_violations_only 0.1195
_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 MET 2.691 0.206 14 0 "[ . 1 . ]"
1 2 LYS 3.945 0.185 10 0 "[ . 1 . ]"
1 3 VAL 8.989 0.212 3 0 "[ . 1 . ]"
1 4 ILE 2.291 0.182 1 0 "[ . 1 . ]"
1 5 PHE 11.709 0.733 9 2 "[ . +1 .- ]"
1 6 LEU 2.688 0.465 8 0 "[ . 1 . ]"
1 7 LYS 2.064 0.324 16 0 "[ . 1 . ]"
1 8 ASP 2.474 0.203 16 0 "[ . 1 . ]"
1 9 VAL 4.841 0.733 9 2 "[ . +1 .- ]"
1 10 LYS 0.568 0.185 12 0 "[ . 1 . ]"
1 11 GLY 0.017 0.017 11 0 "[ . 1 . ]"
1 12 LYS 0.372 0.185 12 0 "[ . 1 . ]"
1 13 GLY 5.053 0.356 5 0 "[ . 1 . ]"
1 14 LYS 4.539 0.356 5 0 "[ . 1 . ]"
1 15 LYS 3.827 0.326 12 0 "[ . 1 . ]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 17 GLU 1.948 0.173 3 0 "[ . 1 . ]"
1 18 ILE 7.697 0.212 3 0 "[ . 1 . ]"
1 19 LYS 0.373 0.201 17 0 "[ . 1 . ]"
1 20 ASN 7.897 0.374 18 0 "[ . 1 . ]"
1 21 VAL 9.134 0.392 8 0 "[ . 1 . ]"
1 22 ALA 9.726 0.392 8 0 "[ . 1 . ]"
1 23 ASP 10.817 0.374 18 0 "[ . 1 . ]"
1 24 GLY 1.076 0.220 3 0 "[ . 1 . ]"
1 25 TYR 6.073 0.164 18 0 "[ . 1 . ]"
1 26 ALA 1.934 0.270 8 0 "[ . 1 . ]"
1 27 ASN 2.940 0.206 15 0 "[ . 1 . ]"
1 28 ASN 0.611 0.117 15 0 "[ . 1 . ]"
1 29 PHE 9.405 0.487 15 0 "[ . 1 . ]"
1 30 LEU 32.053 0.487 15 0 "[ . 1 . ]"
1 31 PHE 20.738 0.428 12 0 "[ . 1 . ]"
1 32 LYS 0.142 0.055 16 0 "[ . 1 . ]"
1 33 GLN 0.078 0.069 13 0 "[ . 1 . ]"
1 34 GLY 0.009 0.009 6 0 "[ . 1 . ]"
1 35 LEU 9.342 0.261 3 0 "[ . 1 . ]"
1 36 ALA 3.220 0.140 16 0 "[ . 1 . ]"
1 37 ILE 3.113 0.361 14 0 "[ . 1 . ]"
1 38 GLU 2.365 0.199 17 0 "[ . 1 . ]"
1 39 ALA 4.501 0.185 10 0 "[ . 1 . ]"
1 40 THR 0.063 0.031 11 0 "[ . 1 . ]"
1 41 PRO 0.516 0.080 1 0 "[ . 1 . ]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 43 ASN 0.333 0.074 18 0 "[ . 1 . ]"
1 44 LEU 1.479 0.133 13 0 "[ . 1 . ]"
1 45 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 46 ALA 0.084 0.084 9 0 "[ . 1 . ]"
1 47 LEU 0.951 0.133 13 0 "[ . 1 . ]"
1 48 GLU 0.249 0.098 18 0 "[ . 1 . ]"
1 49 ALA 0.123 0.084 9 0 "[ . 1 . ]"
1 50 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 51 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 52 GLN 0.505 0.143 18 0 "[ . 1 . ]"
1 53 LYS 0.650 0.143 18 0 "[ . 1 . ]"
1 54 GLU 0.184 0.075 2 0 "[ . 1 . ]"
1 55 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 56 ARG 0.000 0.000 . 0 "[ . 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 1 MET HA 1 2 LYS H 1.800 . 3.200 2.399 2.303 2.543 . 0 0 "[ . 1 . ]" 1
2 1 2 LYS HA 1 20 ASN HA 1.800 . 3.200 2.039 1.939 2.116 . 0 0 "[ . 1 . ]" 1
3 1 2 LYS H 1 39 ALA H 1.800 . 4.500 4.581 4.538 4.646 0.146 7 0 "[ . 1 . ]" 1
4 1 2 LYS QB 1 39 ALA MB 1.800 . 4.500 1.662 1.615 1.697 0.185 10 0 "[ . 1 . ]" 1
5 1 2 LYS HA 1 20 ASN QB 1.800 . 4.500 2.105 1.788 2.283 0.012 8 0 "[ . 1 . ]" 1
6 1 3 VAL H 1 3 VAL MG1 1.800 . 3.600 3.519 3.492 3.547 . 0 0 "[ . 1 . ]" 1
7 1 3 VAL H 1 3 VAL MG2 1.800 . 3.600 3.073 3.036 3.114 . 0 0 "[ . 1 . ]" 1
8 1 3 VAL H 1 4 ILE H 1.800 . 4.500 4.372 4.323 4.403 . 0 0 "[ . 1 . ]" 1
9 1 3 VAL H 1 21 VAL H 1.800 . 3.600 3.539 3.380 3.650 0.050 7 0 "[ . 1 . ]" 1
10 1 3 VAL HA 1 38 GLU HA 1.800 . 3.600 3.485 3.020 3.675 0.075 15 0 "[ . 1 . ]" 1
11 1 2 LYS HA 1 3 VAL H 1.800 . 3.200 2.425 2.314 2.482 . 0 0 "[ . 1 . ]" 1
12 1 3 VAL H 1 19 LYS H 1.800 . 3.600 2.408 2.294 2.668 . 0 0 "[ . 1 . ]" 1
13 1 3 VAL H 1 20 ASN H 1.800 . 3.600 3.704 3.649 3.754 0.154 1 0 "[ . 1 . ]" 1
14 1 3 VAL H 1 20 ASN HA 1.800 . 2.700 2.252 2.109 2.326 . 0 0 "[ . 1 . ]" 1
15 1 3 VAL HA 1 18 ILE HA 1.800 . 4.500 4.654 4.587 4.712 0.212 3 0 "[ . 1 . ]" 1
16 1 3 VAL HA 1 4 ILE H 1.800 . 3.200 2.130 2.106 2.164 . 0 0 "[ . 1 . ]" 1
17 1 4 ILE H 1 4 ILE MG 1.800 . 3.600 3.354 3.331 3.373 . 0 0 "[ . 1 . ]" 1
18 1 3 VAL MG1 1 4 ILE H 1.800 . 3.600 2.800 2.659 2.848 . 0 0 "[ . 1 . ]" 1
19 1 4 ILE H 1 37 ILE H 1.800 . 3.600 2.672 2.524 2.832 . 0 0 "[ . 1 . ]" 1
20 1 4 ILE HA 1 18 ILE HA 1.800 . 2.700 2.115 1.992 2.231 . 0 0 "[ . 1 . ]" 1
21 1 4 ILE H 1 39 ALA H 1.800 . 4.500 3.242 3.065 3.491 . 0 0 "[ . 1 . ]" 1
22 1 4 ILE HA 1 18 ILE HB 1.800 . 4.500 4.619 4.570 4.682 0.182 1 0 "[ . 1 . ]" 1
23 1 4 ILE HA 1 18 ILE QG 1.800 . 4.500 2.644 2.413 2.809 . 0 0 "[ . 1 . ]" 1
24 1 4 ILE HA 1 5 PHE H 1.800 . 3.200 2.398 2.300 2.458 . 0 0 "[ . 1 . ]" 1
25 1 5 PHE HD1 1 9 VAL MG2 1.800 . 4.200 3.694 2.206 4.933 0.733 9 2 "[ . +1 .- ]" 1
26 1 4 ILE MG 1 5 PHE H 1.800 . 4.600 3.528 3.299 3.656 . 0 0 "[ . 1 . ]" 1
27 1 3 VAL MG1 1 5 PHE QD 1.800 . 4.500 2.467 1.807 3.271 . 0 0 "[ . 1 . ]" 1
28 1 5 PHE QE 1 9 VAL MG2 1.800 . 3.600 2.262 1.829 3.052 . 0 0 "[ . 1 . ]" 1
29 1 5 PHE HZ 1 21 VAL MG2 1.800 . 3.600 2.536 2.046 2.875 . 0 0 "[ . 1 . ]" 1
30 1 5 PHE QE 1 30 LEU MD2 1.800 . 3.200 1.802 1.595 2.204 0.205 5 0 "[ . 1 . ]" 1
31 1 5 PHE QD 1 30 LEU MD1 1.800 . 4.500 3.695 3.504 3.796 . 0 0 "[ . 1 . ]" 1
32 1 5 PHE HZ 1 30 LEU MD1 1.800 . 4.500 1.835 1.750 2.005 0.050 13 0 "[ . 1 . ]" 1
33 1 5 PHE H 1 5 PHE QD 1.800 . 3.600 2.692 2.385 3.604 0.004 16 0 "[ . 1 . ]" 1
34 1 5 PHE HA 1 36 ALA HA 1.800 . 2.700 1.867 1.773 2.016 0.027 4 0 "[ . 1 . ]" 1
35 1 5 PHE H 1 17 GLU H 1.800 . 4.500 3.137 2.533 3.366 . 0 0 "[ . 1 . ]" 1
36 1 5 PHE H 1 18 ILE HA 1.800 . 3.600 3.666 3.589 3.741 0.141 14 0 "[ . 1 . ]" 1
37 1 5 PHE QB 1 17 GLU HG3 1.800 . 4.500 3.251 1.825 3.628 . 0 0 "[ . 1 . ]" 1
38 1 5 PHE HA 1 6 LEU H 1.800 . 2.700 2.248 2.199 2.322 . 0 0 "[ . 1 . ]" 1
39 1 6 LEU H 1 36 ALA HA 1.800 . 3.200 1.936 1.801 2.129 . 0 0 "[ . 1 . ]" 1
40 1 5 PHE QB 1 6 LEU H 1.800 . 3.600 3.378 3.332 3.455 . 0 0 "[ . 1 . ]" 1
41 1 6 LEU H 1 6 LEU QB 1.800 . 3.200 2.590 2.357 2.818 . 0 0 "[ . 1 . ]" 1
42 1 6 LEU H 1 6 LEU HG 1.800 . 3.200 2.610 1.865 3.665 0.465 8 0 "[ . 1 . ]" 1
43 1 6 LEU H 1 36 ALA MB 1.800 . 4.500 3.381 3.252 3.561 . 0 0 "[ . 1 . ]" 1
44 1 6 LEU H 1 6 LEU MD1 1.800 . 4.500 3.048 1.914 3.725 . 0 0 "[ . 1 . ]" 1
45 1 6 LEU H 1 7 LYS H 1.800 . 3.200 2.355 2.277 2.563 . 0 0 "[ . 1 . ]" 1
46 1 6 LEU HA 1 7 LYS H 1.800 . 4.500 3.484 3.434 3.570 . 0 0 "[ . 1 . ]" 1
47 1 5 PHE HB2 1 7 LYS H 1.800 . 4.500 4.600 4.537 4.824 0.324 16 0 "[ . 1 . ]" 1
48 1 7 LYS H 1 7 LYS QB 1.800 . 3.600 2.299 2.072 2.500 . 0 0 "[ . 1 . ]" 1
49 1 7 LYS H 1 15 LYS HA 1.800 . 4.500 4.176 3.611 4.436 . 0 0 "[ . 1 . ]" 1
50 1 7 LYS HA 1 8 ASP H 1.800 . 3.200 2.654 2.432 3.082 . 0 0 "[ . 1 . ]" 1
51 1 8 ASP H 1 8 ASP HB3 1.800 . 2.700 2.546 1.968 2.804 0.104 6 0 "[ . 1 . ]" 1
52 1 7 LYS QB 1 8 ASP H 1.800 . 3.200 2.101 1.620 2.578 0.180 16 0 "[ . 1 . ]" 1
53 1 7 LYS QG 1 8 ASP H 1.800 . 3.600 3.260 3.161 3.394 . 0 0 "[ . 1 . ]" 1
54 1 8 ASP HA 1 15 LYS HA 1.800 . 4.500 4.569 4.373 4.703 0.203 16 0 "[ . 1 . ]" 1
55 1 8 ASP HA 1 9 VAL H 1.800 . 3.200 2.353 2.221 2.478 . 0 0 "[ . 1 . ]" 1
56 1 8 ASP QB 1 9 VAL H 1.800 . 3.600 3.113 2.766 3.544 . 0 0 "[ . 1 . ]" 1
57 1 9 VAL H 1 9 VAL HB 1.800 . 3.200 2.736 1.940 3.225 0.025 6 0 "[ . 1 . ]" 1
58 1 9 VAL H 1 9 VAL MG2 1.800 . 3.600 2.248 1.801 3.452 . 0 0 "[ . 1 . ]" 1
59 1 9 VAL H 1 13 GLY H 1.800 . 4.500 2.776 2.306 3.808 . 0 0 "[ . 1 . ]" 1
60 1 9 VAL HA 1 10 LYS H 1.800 . 3.200 2.834 2.334 3.316 0.116 16 0 "[ . 1 . ]" 1
61 1 10 LYS H 1 10 LYS QB 1.800 . 3.200 2.168 1.977 2.527 . 0 0 "[ . 1 . ]" 1
62 1 9 VAL MG1 1 10 LYS H 1.800 . 3.600 2.058 1.810 2.949 . 0 0 "[ . 1 . ]" 1
63 1 10 LYS HA 1 11 GLY H 1.800 . 2.700 2.538 2.386 2.717 0.017 11 0 "[ . 1 . ]" 1
64 1 12 LYS H 1 12 LYS QB 1.800 . 3.200 2.394 2.037 2.639 . 0 0 "[ . 1 . ]" 1
65 1 10 LYS HA 1 12 LYS H 1.800 . 4.500 4.303 3.957 4.685 0.185 12 0 "[ . 1 . ]" 1
66 1 12 LYS H 1 13 GLY H 1.800 . 3.200 2.343 1.779 3.128 0.021 16 0 "[ . 1 . ]" 1
67 1 9 VAL HB 1 13 GLY H 1.800 . 3.600 2.251 1.790 3.934 0.334 16 0 "[ . 1 . ]" 1
68 1 12 LYS QB 1 13 GLY H 1.800 . 3.200 2.386 1.846 3.029 . 0 0 "[ . 1 . ]" 1
69 1 5 PHE QD 1 13 GLY HA3 1.800 . 4.500 3.235 2.083 3.669 . 0 0 "[ . 1 . ]" 1
70 1 5 PHE QE 1 13 GLY HA3 1.800 . 4.500 3.778 3.247 3.995 . 0 0 "[ . 1 . ]" 1
71 1 5 PHE HZ 1 13 GLY HA3 1.800 . 4.500 4.610 4.521 4.711 0.211 6 0 "[ . 1 . ]" 1
72 1 8 ASP HA 1 13 GLY H 1.800 . 4.500 4.430 4.196 4.654 0.154 12 0 "[ . 1 . ]" 1
73 1 13 GLY HA3 1 14 LYS H 1.800 . 2.700 2.790 2.525 3.056 0.356 5 0 "[ . 1 . ]" 1
74 1 13 GLY HA2 1 14 LYS H 1.800 . 3.200 2.454 2.340 2.630 . 0 0 "[ . 1 . ]" 1
75 1 14 LYS H 1 15 LYS HD3 1.800 . 4.500 4.634 4.451 4.826 0.326 12 0 "[ . 1 . ]" 1
76 1 14 LYS H 1 14 LYS QB 1.800 . 3.200 2.578 2.025 3.105 . 0 0 "[ . 1 . ]" 1
77 1 14 LYS H 1 14 LYS QG 1.800 . 3.600 2.847 1.603 3.358 0.197 6 0 "[ . 1 . ]" 1
78 1 14 LYS H 1 17 GLU QB 1.800 . 4.500 2.319 1.851 3.181 . 0 0 "[ . 1 . ]" 1
79 1 7 LYS HA 1 15 LYS HA 1.800 . 4.500 2.877 2.264 3.727 . 0 0 "[ . 1 . ]" 1
80 1 15 LYS HA 1 16 GLY H 1.800 . 2.700 2.201 2.165 2.242 . 0 0 "[ . 1 . ]" 1
81 1 15 LYS QG 1 16 GLY H 1.800 . 4.500 3.810 3.659 3.970 . 0 0 "[ . 1 . ]" 1
82 1 16 GLY H 1 17 GLU H 1.800 . 3.600 3.208 2.976 3.393 . 0 0 "[ . 1 . ]" 1
83 1 16 GLY HA3 1 47 LEU QD 1.800 . 4.500 2.169 1.820 2.683 . 0 0 "[ . 1 . ]" 1
84 1 4 ILE MD 1 16 GLY HA3 1.800 . 4.500 3.530 3.380 3.604 . 0 0 "[ . 1 . ]" 1
85 1 4 ILE QG 1 16 GLY HA3 1.800 . 4.500 3.235 3.118 3.342 . 0 0 "[ . 1 . ]" 1
86 1 16 GLY HA2 1 47 LEU QD 1.800 . 4.500 3.174 2.897 3.416 . 0 0 "[ . 1 . ]" 1
87 1 4 ILE MD 1 16 GLY HA2 1.800 . 4.500 3.403 3.115 3.542 . 0 0 "[ . 1 . ]" 1
88 1 4 ILE QG 1 16 GLY HA2 1.800 . 4.500 2.157 1.971 2.242 . 0 0 "[ . 1 . ]" 1
89 1 16 GLY QA 1 17 GLU H 1.800 . 4.500 2.781 2.645 2.903 . 0 0 "[ . 1 . ]" 1
90 1 5 PHE HB3 1 17 GLU H 1.800 . 3.600 3.606 3.474 3.707 0.107 8 0 "[ . 1 . ]" 1
91 1 5 PHE HB2 1 17 GLU H 1.800 . 4.500 2.755 2.549 2.892 . 0 0 "[ . 1 . ]" 1
92 1 17 GLU H 1 17 GLU HG2 1.800 . 3.600 3.006 2.545 3.308 . 0 0 "[ . 1 . ]" 1
93 1 17 GLU H 1 17 GLU HB3 1.800 . 3.200 2.170 2.013 2.529 . 0 0 "[ . 1 . ]" 1
94 1 17 GLU H 1 17 GLU HB2 1.800 . 3.600 3.472 3.349 3.589 . 0 0 "[ . 1 . ]" 1
95 1 15 LYS HA 1 17 GLU H 1.800 . 4.500 3.907 3.527 4.265 . 0 0 "[ . 1 . ]" 1
96 1 17 GLU HA 1 18 ILE H 1.800 . 2.700 2.188 2.147 2.217 . 0 0 "[ . 1 . ]" 1
97 1 17 GLU HB2 1 18 ILE H 1.800 . 3.600 3.663 3.407 3.773 0.173 3 0 "[ . 1 . ]" 1
98 1 18 ILE H 1 18 ILE HB 1.800 . 3.200 2.709 2.533 2.850 . 0 0 "[ . 1 . ]" 1
99 1 18 ILE H 1 18 ILE MG 1.800 . 4.500 3.793 3.759 3.827 . 0 0 "[ . 1 . ]" 1
100 1 4 ILE HB 1 18 ILE HA 1.800 . 4.500 4.460 4.339 4.543 0.043 9 0 "[ . 1 . ]" 1
101 1 4 ILE QG 1 18 ILE HA 1.800 . 4.500 2.388 2.225 2.570 . 0 0 "[ . 1 . ]" 1
102 1 17 GLU HA 1 18 ILE HA 1.800 . 4.500 4.471 4.444 4.487 . 0 0 "[ . 1 . ]" 1
103 1 18 ILE HA 1 19 LYS HA 1.800 . 4.500 4.437 4.354 4.466 . 0 0 "[ . 1 . ]" 1
104 1 3 VAL QG 1 18 ILE HA 1.800 . 5.500 4.071 4.024 4.135 . 0 0 "[ . 1 . ]" 1
105 1 18 ILE HA 1 19 LYS QB 1.800 . 4.500 4.002 3.898 4.074 . 0 0 "[ . 1 . ]" 1
106 1 18 ILE HA 1 19 LYS H 1.800 . 2.700 2.086 2.023 2.121 . 0 0 "[ . 1 . ]" 1
107 1 18 ILE MG 1 19 LYS H 1.800 . 3.600 2.744 2.598 2.854 . 0 0 "[ . 1 . ]" 1
108 1 4 ILE HA 1 19 LYS H 1.800 . 4.500 3.786 3.542 3.952 . 0 0 "[ . 1 . ]" 1
109 1 20 ASN H 1 20 ASN HB3 1.800 . 3.600 3.164 2.502 3.436 . 0 0 "[ . 1 . ]" 1
110 1 19 LYS QB 1 20 ASN H 1.800 . 3.600 2.134 1.599 3.396 0.201 17 0 "[ . 1 . ]" 1
111 1 2 LYS HA 1 20 ASN H 1.800 . 4.500 4.029 3.344 4.257 . 0 0 "[ . 1 . ]" 1
112 1 2 LYS QB 1 20 ASN HA 1.800 . 4.500 4.065 3.944 4.148 . 0 0 "[ . 1 . ]" 1
113 1 2 LYS QG 1 20 ASN HA 1.800 . 4.500 3.638 3.225 3.925 . 0 0 "[ . 1 . ]" 1
114 1 20 ASN HA 1 21 VAL QG 1.800 . 5.000 3.776 3.719 3.888 . 0 0 "[ . 1 . ]" 1
115 1 20 ASN HA 1 21 VAL HA 1.800 . 4.500 4.403 4.390 4.427 . 0 0 "[ . 1 . ]" 1
116 1 3 VAL QG 1 20 ASN HA 1.800 . 4.500 2.951 2.882 3.040 . 0 0 "[ . 1 . ]" 1
117 1 20 ASN HA 1 21 VAL H 1.800 . 2.700 2.053 2.016 2.085 . 0 0 "[ . 1 . ]" 1
118 1 21 VAL H 1 21 VAL MG2 1.800 . 4.500 3.644 3.617 3.669 . 0 0 "[ . 1 . ]" 1
119 1 21 VAL H 1 21 VAL MG1 1.800 . 3.200 2.243 2.159 2.382 . 0 0 "[ . 1 . ]" 1
120 1 21 VAL MG2 1 30 LEU QD 1.800 . 3.600 1.677 1.652 1.719 0.148 10 0 "[ . 1 . ]" 1
121 1 3 VAL MG1 1 21 VAL QG 1.800 . 4.500 2.592 2.523 2.635 . 0 0 "[ . 1 . ]" 1
122 1 21 VAL MG1 1 30 LEU MD1 1.800 . 3.600 1.975 1.780 2.054 0.020 8 0 "[ . 1 . ]" 1
123 1 21 VAL HB 1 22 ALA H 1.800 . 3.200 3.532 3.487 3.592 0.392 8 0 "[ . 1 . ]" 1
124 1 22 ALA H 1 22 ALA MB 1.800 . 3.200 2.053 2.017 2.083 . 0 0 "[ . 1 . ]" 1
125 1 21 VAL MG2 1 22 ALA H 1.800 . 4.500 1.886 1.797 2.019 0.003 15 0 "[ . 1 . ]" 1
126 1 21 VAL MG1 1 22 ALA H 1.800 . 3.600 1.831 1.795 1.895 0.005 11 0 "[ . 1 . ]" 1
127 1 22 ALA HA 1 23 ASP H 1.800 . 2.700 2.217 2.192 2.241 . 0 0 "[ . 1 . ]" 1
128 1 23 ASP H 1 23 ASP HB3 1.800 . 3.200 3.300 2.250 3.515 0.315 2 0 "[ . 1 . ]" 1
129 1 20 ASN HB2 1 23 ASP HA 1.800 . 3.600 3.913 3.807 3.974 0.374 18 0 "[ . 1 . ]" 1
130 1 23 ASP H 1 24 GLY H 1.800 . 4.500 3.124 3.103 3.135 . 0 0 "[ . 1 . ]" 1
131 1 23 ASP HA 1 26 ALA MB 1.800 . 3.600 3.158 3.107 3.222 . 0 0 "[ . 1 . ]" 1
132 1 1 MET QB 1 23 ASP HA 1.800 . 3.600 2.261 1.938 2.570 . 0 0 "[ . 1 . ]" 1
133 1 24 GLY H 1 24 GLY HA3 1.800 . 2.700 2.434 2.416 2.441 . 0 0 "[ . 1 . ]" 1
134 1 23 ASP HA 1 24 GLY H 1.800 . 4.500 3.567 3.549 3.576 . 0 0 "[ . 1 . ]" 1
135 1 23 ASP HB3 1 24 GLY H 1.800 . 3.600 3.466 2.602 3.763 0.163 18 0 "[ . 1 . ]" 1
136 1 23 ASP HB2 1 24 GLY H 1.800 . 3.600 3.062 2.719 3.820 0.220 3 0 "[ . 1 . ]" 1
137 1 22 ALA MB 1 24 GLY H 1.800 . 3.600 2.806 2.770 2.886 . 0 0 "[ . 1 . ]" 1
138 1 1 MET QB 1 24 GLY QA 1.800 . 4.600 3.654 3.597 3.778 . 0 0 "[ . 1 . ]" 1
139 1 25 TYR HA 1 25 TYR QD 1.800 . 3.600 2.622 2.551 2.702 . 0 0 "[ . 1 . ]" 1
140 1 24 GLY QA 1 25 TYR H 1.800 . 3.600 2.744 2.719 2.766 . 0 0 "[ . 1 . ]" 1
141 1 25 TYR H 1 25 TYR QB 1.800 . 3.200 2.054 2.032 2.078 . 0 0 "[ . 1 . ]" 1
142 1 25 TYR HB2 1 25 TYR QD 1.800 . 3.200 2.607 2.580 2.640 . 0 0 "[ . 1 . ]" 1
143 1 25 TYR QD 1 29 PHE HB2 1.800 . 4.500 3.239 2.989 3.451 . 0 0 "[ . 1 . ]" 1
144 1 21 VAL HB 1 25 TYR QD 1.800 . 4.600 4.598 4.536 4.625 0.025 9 0 "[ . 1 . ]" 1
145 1 22 ALA MB 1 25 TYR H 1.800 . 3.200 1.734 1.690 1.765 0.110 18 0 "[ . 1 . ]" 1
146 1 21 VAL MG2 1 25 TYR QD 1.800 . 3.600 2.090 2.027 2.139 . 0 0 "[ . 1 . ]" 1
147 1 21 VAL MG1 1 25 TYR QD 1.800 . 3.600 2.813 2.635 2.884 . 0 0 "[ . 1 . ]" 1
148 1 25 TYR QD 1 30 LEU MD1 1.800 . 3.600 2.945 2.736 3.098 . 0 0 "[ . 1 . ]" 1
149 1 25 TYR QE 1 30 LEU HG 1.800 . 4.500 1.723 1.636 1.781 0.164 18 0 "[ . 1 . ]" 1
150 1 25 TYR QE 1 30 LEU MD1 1.800 . 3.200 2.625 2.528 2.728 . 0 0 "[ . 1 . ]" 1
151 1 25 TYR QE 1 30 LEU MD2 1.800 . 3.200 1.757 1.651 1.823 0.149 11 0 "[ . 1 . ]" 1
152 1 22 ALA MB 1 25 TYR HB3 1.800 . 4.500 1.746 1.722 1.760 0.078 8 0 "[ . 1 . ]" 1
153 1 22 ALA MB 1 25 TYR HB2 1.800 . 4.500 1.713 1.699 1.737 0.101 9 0 "[ . 1 . ]" 1
154 1 25 TYR HB2 1 26 ALA H 1.800 . 3.600 3.504 3.461 3.558 . 0 0 "[ . 1 . ]" 1
155 1 22 ALA MB 1 26 ALA H 1.800 . 3.600 3.229 3.214 3.250 . 0 0 "[ . 1 . ]" 1
156 1 21 VAL MG1 1 26 ALA H 1.800 . 3.600 1.764 1.736 1.805 0.064 15 0 "[ . 1 . ]" 1
157 1 26 ALA H 1 26 ALA MB 1.800 . 3.200 2.170 2.150 2.191 . 0 0 "[ . 1 . ]" 1
158 1 26 ALA HA 1 30 LEU QB 1.800 . 3.200 2.742 2.614 2.805 . 0 0 "[ . 1 . ]" 1
159 1 26 ALA HA 1 30 LEU HG 1.800 . 3.600 3.257 2.835 3.372 . 0 0 "[ . 1 . ]" 1
160 1 26 ALA H 1 27 ASN H 1.800 . 3.600 3.363 3.321 3.410 . 0 0 "[ . 1 . ]" 1
161 1 21 VAL QG 1 26 ALA HA 1.800 . 4.500 1.828 1.791 1.895 0.009 9 0 "[ . 1 . ]" 1
162 1 27 ASN H 1 27 ASN HB3 1.800 . 2.700 2.428 2.002 2.703 0.003 15 0 "[ . 1 . ]" 1
163 1 26 ALA MB 1 27 ASN H 1.800 . 3.200 2.036 1.949 2.202 . 0 0 "[ . 1 . ]" 1
164 1 27 ASN HA 1 31 PHE HB3 1.800 . 4.500 2.777 2.644 2.988 . 0 0 "[ . 1 . ]" 1
165 1 27 ASN HA 1 31 PHE HB2 1.800 . 4.500 1.770 1.717 1.811 0.083 13 0 "[ . 1 . ]" 1
166 1 28 ASN H 1 28 ASN HB2 1.800 . 2.700 2.577 2.256 2.817 0.117 15 0 "[ . 1 . ]" 1
167 1 28 ASN H 1 29 PHE H 1.800 . 3.600 2.125 1.768 2.807 0.032 18 0 "[ . 1 . ]" 1
168 1 28 ASN HB2 1 28 ASN HD21 1.800 . 3.600 2.955 2.258 3.617 0.017 6 0 "[ . 1 . ]" 1
169 1 28 ASN HA 1 32 LYS HB3 1.800 . 4.500 4.193 3.529 4.555 0.055 16 0 "[ . 1 . ]" 1
170 1 29 PHE H 1 29 PHE HB3 1.800 . 3.200 2.694 2.322 2.815 . 0 0 "[ . 1 . ]" 1
171 1 29 PHE QE 1 30 LEU QD 1.800 . 4.500 2.951 2.876 3.016 . 0 0 "[ . 1 . ]" 1
172 1 29 PHE QE 1 35 LEU QD 1.800 . 3.200 1.727 1.630 1.855 0.170 8 0 "[ . 1 . ]" 1
173 1 29 PHE HB2 1 29 PHE QD 1.800 . 3.200 2.706 2.637 2.759 . 0 0 "[ . 1 . ]" 1
174 1 29 PHE QD 1 30 LEU HG 1.800 . 3.200 3.642 3.574 3.687 0.487 15 0 "[ . 1 . ]" 1
175 1 29 PHE QD 1 30 LEU MD2 1.800 . 4.200 2.921 2.773 3.098 . 0 0 "[ . 1 . ]" 1
176 1 29 PHE H 1 30 LEU H 1.800 . 4.500 2.202 1.939 3.306 . 0 0 "[ . 1 . ]" 1
177 1 26 ALA HA 1 30 LEU H 1.800 . 3.600 3.668 3.570 3.870 0.270 8 0 "[ . 1 . ]" 1
178 1 29 PHE QB 1 30 LEU H 1.800 . 3.200 2.340 1.846 2.595 . 0 0 "[ . 1 . ]" 1
179 1 30 LEU H 1 30 LEU QB 1.800 . 3.600 2.568 2.515 2.850 . 0 0 "[ . 1 . ]" 1
180 1 30 LEU H 1 30 LEU HG 1.800 . 3.200 1.609 1.472 1.690 0.328 11 0 "[ . 1 . ]" 1
181 1 30 LEU H 1 30 LEU QD 1.800 . 4.500 2.733 2.280 2.837 . 0 0 "[ . 1 . ]" 1
182 1 30 LEU HA 1 35 LEU QD 1.800 . 3.600 1.675 1.652 1.694 0.148 7 0 "[ . 1 . ]" 1
183 1 30 LEU HG 1 35 LEU QD 1.800 . 4.500 3.403 3.272 3.559 . 0 0 "[ . 1 . ]" 1
184 1 30 LEU H 1 31 PHE H 1.800 . 3.200 2.411 2.218 3.030 . 0 0 "[ . 1 . ]" 1
185 1 3 VAL QG 1 30 LEU MD1 1.800 . 3.600 1.864 1.786 1.938 0.014 8 0 "[ . 1 . ]" 1
186 1 30 LEU HA 1 35 LEU QB 1.800 . 3.200 1.646 1.539 1.719 0.261 3 0 "[ . 1 . ]" 1
187 1 30 LEU HA 1 35 LEU HG 1.800 . 3.600 3.721 3.652 3.783 0.183 17 0 "[ . 1 . ]" 1
188 1 31 PHE H 1 31 PHE QD 1.800 . 4.500 2.533 2.267 2.604 . 0 0 "[ . 1 . ]" 1
189 1 31 PHE H 1 31 PHE HB3 1.800 . 3.200 3.409 3.387 3.432 0.232 16 0 "[ . 1 . ]" 1
190 1 30 LEU QB 1 31 PHE H 1.800 . 3.200 2.476 2.233 2.582 . 0 0 "[ . 1 . ]" 1
191 1 30 LEU HG 1 31 PHE H 1.800 . 3.200 3.572 3.513 3.628 0.428 12 0 "[ . 1 . ]" 1
192 1 27 ASN HA 1 31 PHE QD 1.800 . 3.200 1.872 1.770 2.197 0.030 4 0 "[ . 1 . ]" 1
193 1 31 PHE QD 1 38 GLU HA 1.800 . 4.500 3.794 3.640 4.079 . 0 0 "[ . 1 . ]" 1
194 1 31 PHE QE 1 37 ILE HA 1.800 . 3.600 3.411 3.343 3.692 0.092 16 0 "[ . 1 . ]" 1
195 1 1 MET ME 1 31 PHE QE 1.800 . 4.500 1.886 1.780 2.597 0.020 16 0 "[ . 1 . ]" 1
196 1 1 MET HB3 1 31 PHE HZ 1.800 . 4.500 4.634 4.575 4.706 0.206 14 0 "[ . 1 . ]" 1
197 1 3 VAL HB 1 31 PHE QE 1.800 . 5.000 4.399 4.007 4.520 . 0 0 "[ . 1 . ]" 1
198 1 30 LEU HG 1 31 PHE QD 1.800 . 5.000 4.616 4.237 4.740 . 0 0 "[ . 1 . ]" 1
199 1 31 PHE QD 1 36 ALA MB 1.800 . 4.500 2.231 2.140 2.350 . 0 0 "[ . 1 . ]" 1
200 1 31 PHE QE 1 36 ALA MB 1.800 . 4.500 1.690 1.660 1.730 0.140 16 0 "[ . 1 . ]" 1
201 1 3 VAL MG2 1 31 PHE QE 1.800 . 2.700 2.449 2.108 2.502 . 0 0 "[ . 1 . ]" 1
202 1 3 VAL MG2 1 31 PHE HZ 1.800 . 2.700 1.644 1.611 1.686 0.189 12 0 "[ . 1 . ]" 1
203 1 3 VAL MG1 1 31 PHE HZ 1.800 . 3.600 2.878 2.823 3.018 . 0 0 "[ . 1 . ]" 1
204 1 27 ASN HA 1 31 PHE H 1.800 . 3.200 3.331 3.282 3.406 0.206 15 0 "[ . 1 . ]" 1
205 1 31 PHE HB3 1 32 LYS H 1.800 . 3.600 3.194 2.851 3.471 . 0 0 "[ . 1 . ]" 1
206 1 32 LYS H 1 32 LYS QD 1.800 . 4.500 3.831 2.746 4.152 . 0 0 "[ . 1 . ]" 1
207 1 32 LYS H 1 32 LYS QB 1.800 . 3.600 2.144 1.913 2.449 . 0 0 "[ . 1 . ]" 1
208 1 33 GLN H 1 33 GLN QB 1.800 . 3.200 2.416 2.175 2.607 . 0 0 "[ . 1 . ]" 1
209 1 33 GLN H 1 33 GLN QG 1.800 . 3.600 3.035 2.346 3.669 0.069 13 0 "[ . 1 . ]" 1
210 1 33 GLN H 1 34 GLY H 1.800 . 3.600 2.826 1.850 3.609 0.009 6 0 "[ . 1 . ]" 1
211 1 31 PHE QB 1 33 GLN H 1.800 . 4.500 4.133 4.038 4.319 . 0 0 "[ . 1 . ]" 1
212 1 30 LEU HA 1 33 GLN H 1.800 . 4.500 4.096 3.876 4.240 . 0 0 "[ . 1 . ]" 1
213 1 32 LYS HA 1 33 GLN H 1.800 . 4.500 3.377 3.232 3.532 . 0 0 "[ . 1 . ]" 1
214 1 34 GLY H 1 35 LEU H 1.800 . 3.600 2.166 1.843 2.478 . 0 0 "[ . 1 . ]" 1
215 1 35 LEU H 1 35 LEU QB 1.800 . 3.200 2.486 2.342 2.643 . 0 0 "[ . 1 . ]" 1
216 1 35 LEU H 1 35 LEU HG 1.800 . 3.200 3.074 2.578 3.317 0.117 8 0 "[ . 1 . ]" 1
217 1 35 LEU H 1 35 LEU QD 1.800 . 3.600 1.785 1.677 1.858 0.123 4 0 "[ . 1 . ]" 1
218 1 35 LEU H 1 36 ALA H 1.800 . 3.200 2.212 2.026 2.500 . 0 0 "[ . 1 . ]" 1
219 1 34 GLY HA3 1 35 LEU H 1.800 . 4.500 3.526 3.441 3.588 . 0 0 "[ . 1 . ]" 1
220 1 34 GLY HA2 1 35 LEU H 1.800 . 4.500 2.990 2.792 3.195 . 0 0 "[ . 1 . ]" 1
221 1 30 LEU HA 1 35 LEU H 1.800 . 4.500 2.734 2.457 3.034 . 0 0 "[ . 1 . ]" 1
222 1 35 LEU QB 1 36 ALA H 1.800 . 3.600 2.214 2.056 2.410 . 0 0 "[ . 1 . ]" 1
223 1 35 LEU QD 1 36 ALA H 1.800 . 4.500 3.077 2.795 3.256 . 0 0 "[ . 1 . ]" 1
224 1 6 LEU MD2 1 36 ALA H 1.800 . 3.600 2.815 2.539 3.109 . 0 0 "[ . 1 . ]" 1
225 1 3 VAL MG1 1 36 ALA MB 1.800 . 3.600 1.734 1.686 1.819 0.114 10 0 "[ . 1 . ]" 1
226 1 30 LEU HA 1 36 ALA H 1.800 . 4.500 2.714 2.443 2.994 . 0 0 "[ . 1 . ]" 1
227 1 31 PHE HA 1 36 ALA H 1.800 . 4.500 3.626 3.414 3.871 . 0 0 "[ . 1 . ]" 1
228 1 35 LEU HA 1 36 ALA H 1.800 . 4.500 3.544 3.480 3.575 . 0 0 "[ . 1 . ]" 1
229 1 36 ALA HA 1 37 ILE H 1.800 . 3.200 2.545 2.477 2.649 . 0 0 "[ . 1 . ]" 1
230 1 37 ILE H 1 37 ILE HG13 1.800 . 3.600 3.193 1.871 3.961 0.361 14 0 "[ . 1 . ]" 1
231 1 36 ALA MB 1 37 ILE H 1.800 . 3.200 2.177 2.000 2.308 . 0 0 "[ . 1 . ]" 1
232 1 4 ILE MG 1 37 ILE H 1.800 . 3.600 2.824 2.769 2.896 . 0 0 "[ . 1 . ]" 1
233 1 3 VAL HA 1 37 ILE H 1.800 . 4.500 4.193 4.036 4.321 . 0 0 "[ . 1 . ]" 1
234 1 5 PHE HA 1 37 ILE H 1.800 . 3.600 3.662 3.529 3.754 0.154 9 0 "[ . 1 . ]" 1
235 1 37 ILE HA 1 38 GLU H 1.800 . 3.200 2.372 2.172 2.556 . 0 0 "[ . 1 . ]" 1
236 1 38 GLU H 1 38 GLU QB 1.800 . 3.200 2.290 2.080 2.539 . 0 0 "[ . 1 . ]" 1
237 1 37 ILE HG12 1 38 GLU H 1.800 . 4.500 4.468 3.744 4.699 0.199 17 0 "[ . 1 . ]" 1
238 1 37 ILE HG13 1 38 GLU H 1.800 . 4.500 3.787 2.276 4.579 0.079 13 0 "[ . 1 . ]" 1
239 1 37 ILE MG 1 38 GLU H 1.800 . 4.500 3.691 2.362 3.954 . 0 0 "[ . 1 . ]" 1
240 1 1 MET HG3 1 38 GLU HA 1.800 . 3.600 3.333 2.696 3.659 0.059 13 0 "[ . 1 . ]" 1
241 1 3 VAL HA 1 39 ALA H 1.800 . 3.200 2.244 2.056 2.391 . 0 0 "[ . 1 . ]" 1
242 1 38 GLU HG3 1 39 ALA H 1.800 . 4.500 4.244 3.234 4.601 0.101 1 0 "[ . 1 . ]" 1
243 1 39 ALA H 1 39 ALA MB 1.800 . 3.200 2.172 2.114 2.206 . 0 0 "[ . 1 . ]" 1
244 1 3 VAL MG2 1 39 ALA H 1.800 . 3.600 2.983 2.852 3.021 . 0 0 "[ . 1 . ]" 1
245 1 39 ALA MB 1 44 LEU MD2 1.800 . 3.600 1.908 1.789 2.208 0.011 2 0 "[ . 1 . ]" 1
246 1 2 LYS QG 1 39 ALA MB 1.800 . 4.500 3.435 3.333 3.498 . 0 0 "[ . 1 . ]" 1
247 1 2 LYS QD 1 39 ALA MB 1.800 . 4.500 3.036 2.408 3.293 . 0 0 "[ . 1 . ]" 1
248 1 39 ALA MB 1 44 LEU HG 1.800 . 4.500 3.450 3.372 3.612 . 0 0 "[ . 1 . ]" 1
249 1 39 ALA HA 1 43 ASN QB 1.800 . 4.500 3.909 3.279 4.157 . 0 0 "[ . 1 . ]" 1
250 1 39 ALA HA 1 40 THR H 1.800 . 3.600 2.314 2.191 2.635 . 0 0 "[ . 1 . ]" 1
251 1 40 THR HA 1 41 PRO QD 1.800 . 3.200 2.230 2.159 2.348 . 0 0 "[ . 1 . ]" 1
252 1 40 THR HB 1 41 PRO QD 1.800 . 3.200 2.875 2.719 3.218 0.018 5 0 "[ . 1 . ]" 1
253 1 41 PRO QB 1 42 ALA H 1.800 . 3.600 2.694 2.449 2.955 . 0 0 "[ . 1 . ]" 1
254 1 42 ALA H 1 42 ALA MB 1.800 . 3.200 2.045 1.951 2.192 . 0 0 "[ . 1 . ]" 1
255 1 42 ALA H 1 43 ASN H 1.800 . 4.500 3.142 2.994 3.247 . 0 0 "[ . 1 . ]" 1
256 1 42 ALA HA 1 43 ASN H 1.800 . 4.500 3.592 3.528 3.619 . 0 0 "[ . 1 . ]" 1
257 1 43 ASN H 1 43 ASN HB2 1.800 . 2.700 2.173 1.963 2.485 . 0 0 "[ . 1 . ]" 1
258 1 42 ALA MB 1 43 ASN H 1.800 . 3.600 2.351 2.023 2.738 . 0 0 "[ . 1 . ]" 1
259 1 43 ASN H 1 43 ASN HD21 1.800 . 4.500 4.175 3.373 4.561 0.061 18 0 "[ . 1 . ]" 1
260 1 43 ASN HB2 1 43 ASN HD21 1.800 . 3.200 2.516 2.261 3.166 . 0 0 "[ . 1 . ]" 1
261 1 43 ASN HB3 1 43 ASN HD21 1.800 . 3.200 2.872 2.268 3.228 0.028 15 0 "[ . 1 . ]" 1
262 1 40 THR MG 1 43 ASN HD21 1.800 . 4.500 2.856 1.769 3.636 0.031 11 0 "[ . 1 . ]" 1
263 1 40 THR MG 1 43 ASN H 1.800 . 3.200 2.355 1.863 2.565 . 0 0 "[ . 1 . ]" 1
264 1 37 ILE MD 1 43 ASN HD21 1.800 . 3.600 2.260 1.726 2.892 0.074 18 0 "[ . 1 . ]" 1
265 1 37 ILE MD 1 43 ASN HD22 1.800 . 3.600 2.489 1.990 3.089 . 0 0 "[ . 1 . ]" 1
266 1 43 ASN H 1 44 LEU H 1.800 . 3.600 2.593 2.384 2.739 . 0 0 "[ . 1 . ]" 1
267 1 43 ASN HA 1 46 ALA MB 1.800 . 3.600 2.446 1.889 2.898 . 0 0 "[ . 1 . ]" 1
268 1 43 ASN HB2 1 44 LEU H 1.800 . 4.500 2.672 2.100 3.385 . 0 0 "[ . 1 . ]" 1
269 1 44 LEU H 1 44 LEU QB 1.800 . 3.200 2.140 2.017 2.553 . 0 0 "[ . 1 . ]" 1
270 1 44 LEU H 1 44 LEU QD 1.800 . 3.600 2.017 1.771 2.887 0.029 2 0 "[ . 1 . ]" 1
271 1 44 LEU H 1 45 LYS H 1.800 . 3.600 2.982 2.766 3.342 . 0 0 "[ . 1 . ]" 1
272 1 44 LEU HA 1 47 LEU QB 1.800 . 3.600 2.623 2.269 2.912 . 0 0 "[ . 1 . ]" 1
273 1 44 LEU HA 1 47 LEU HG 1.800 . 3.600 3.599 3.338 3.671 0.071 11 0 "[ . 1 . ]" 1
274 1 41 PRO HA 1 44 LEU H 1.800 . 3.600 3.603 3.386 3.680 0.080 1 0 "[ . 1 . ]" 1
275 1 45 LYS H 1 45 LYS QB 1.800 . 2.700 2.087 1.920 2.185 . 0 0 "[ . 1 . ]" 1
276 1 45 LYS H 1 46 ALA H 1.800 . 3.600 2.654 2.369 3.047 . 0 0 "[ . 1 . ]" 1
277 1 45 LYS HA 1 48 GLU QB 1.800 . 4.500 3.229 2.227 3.890 . 0 0 "[ . 1 . ]" 1
278 1 45 LYS HA 1 46 ALA H 1.800 . 4.500 3.552 3.468 3.591 . 0 0 "[ . 1 . ]" 1
279 1 45 LYS QB 1 46 ALA H 1.800 . 3.200 2.561 2.250 2.966 . 0 0 "[ . 1 . ]" 1
280 1 46 ALA H 1 46 ALA MB 1.800 . 3.200 2.041 1.912 2.156 . 0 0 "[ . 1 . ]" 1
281 1 46 ALA H 1 47 LEU H 1.800 . 4.500 2.686 2.485 3.005 . 0 0 "[ . 1 . ]" 1
282 1 44 LEU HA 1 47 LEU H 1.800 . 3.600 3.564 3.142 3.733 0.133 13 0 "[ . 1 . ]" 1
283 1 47 LEU H 1 47 LEU QB 1.800 . 3.200 2.013 1.920 2.190 . 0 0 "[ . 1 . ]" 1
284 1 46 ALA MB 1 47 LEU H 1.800 . 3.200 2.469 2.220 2.620 . 0 0 "[ . 1 . ]" 1
285 1 47 LEU H 1 48 GLU H 1.800 . 4.500 2.898 2.680 3.108 . 0 0 "[ . 1 . ]" 1
286 1 47 LEU HA 1 50 GLN QB 1.800 . 3.600 2.956 2.105 3.294 . 0 0 "[ . 1 . ]" 1
287 1 48 GLU H 1 48 GLU HB3 1.800 . 2.700 2.465 2.178 2.798 0.098 18 0 "[ . 1 . ]" 1
288 1 47 LEU QB 1 48 GLU H 1.800 . 3.200 2.570 1.918 2.960 . 0 0 "[ . 1 . ]" 1
289 1 48 GLU HA 1 51 LYS QB 1.800 . 3.600 2.850 2.193 3.299 . 0 0 "[ . 1 . ]" 1
290 1 45 LYS HA 1 48 GLU H 1.800 . 4.500 3.772 3.317 4.182 . 0 0 "[ . 1 . ]" 1
291 1 49 ALA H 1 49 ALA MB 1.800 . 3.200 2.058 1.930 2.176 . 0 0 "[ . 1 . ]" 1
292 1 49 ALA HA 1 52 GLN QB 1.800 . 3.600 2.775 2.307 3.271 . 0 0 "[ . 1 . ]" 1
293 1 46 ALA HA 1 49 ALA H 1.800 . 3.600 3.331 3.017 3.684 0.084 9 0 "[ . 1 . ]" 1
294 1 49 ALA HA 1 50 GLN H 1.800 . 3.600 3.577 3.554 3.598 . 0 0 "[ . 1 . ]" 1
295 1 50 GLN H 1 50 GLN QB 1.800 . 3.200 2.070 1.928 2.245 . 0 0 "[ . 1 . ]" 1
296 1 49 ALA MB 1 50 GLN H 1.800 . 3.200 2.402 2.058 2.623 . 0 0 "[ . 1 . ]" 1
297 1 50 GLN H 1 51 LYS H 1.800 . 4.500 2.754 2.404 3.069 . 0 0 "[ . 1 . ]" 1
298 1 50 GLN QB 1 51 LYS H 1.800 . 3.600 2.716 2.215 3.077 . 0 0 "[ . 1 . ]" 1
299 1 51 LYS H 1 51 LYS QB 1.800 . 3.600 2.125 1.995 2.473 . 0 0 "[ . 1 . ]" 1
300 1 52 GLN H 1 52 GLN QB 1.800 . 3.200 2.083 1.937 2.357 . 0 0 "[ . 1 . ]" 1
301 1 52 GLN H 1 53 LYS H 1.800 . 4.500 3.926 2.709 4.643 0.143 18 0 "[ . 1 . ]" 1
302 1 49 ALA HA 1 52 GLN H 1.800 . 3.600 3.404 2.985 3.636 0.036 9 0 "[ . 1 . ]" 1
303 1 52 GLN HA 1 53 LYS H 1.800 . 3.600 2.783 2.205 3.587 . 0 0 "[ . 1 . ]" 1
304 1 53 LYS H 1 53 LYS QB 1.800 . 3.200 2.285 1.963 2.813 . 0 0 "[ . 1 . ]" 1
305 1 53 LYS H 1 54 GLU H 1.800 . 4.500 3.814 1.905 4.575 0.075 2 0 "[ . 1 . ]" 1
306 1 54 GLU H 1 54 GLU QB 1.800 . 3.200 2.385 1.929 2.956 . 0 0 "[ . 1 . ]" 1
307 1 55 GLN H 1 55 GLN QB 1.800 . 3.200 2.641 2.412 2.929 . 0 0 "[ . 1 . ]" 1
308 1 55 GLN H 1 56 ARG QB 1.800 . 3.600 3.269 3.091 3.414 . 0 0 "[ . 1 . ]" 1
309 1 56 ARG H 1 56 ARG QB 1.800 . 3.600 2.453 1.877 2.742 . 0 0 "[ . 1 . ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 140
_Distance_constraint_stats_list.Viol_total 204.596
_Distance_constraint_stats_list.Viol_max 0.364
_Distance_constraint_stats_list.Viol_rms 0.0579
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0395
_Distance_constraint_stats_list.Viol_average_violations_only 0.0812
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 LYS 0.269 0.095 13 0 "[ . 1 . ]"
1 3 VAL 2.580 0.161 4 0 "[ . 1 . ]"
1 4 ILE 0.288 0.059 1 0 "[ . 1 . ]"
1 5 PHE 0.006 0.006 5 0 "[ . 1 . ]"
1 6 LEU 3.879 0.285 5 0 "[ . 1 . ]"
1 7 LYS 1.805 0.364 16 0 "[ . 1 . ]"
1 14 LYS 0.380 0.139 10 0 "[ . 1 . ]"
1 16 GLY 2.496 0.285 5 0 "[ . 1 . ]"
1 17 GLU 0.386 0.139 10 0 "[ . 1 . ]"
1 19 LYS 2.580 0.161 4 0 "[ . 1 . ]"
1 22 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 26 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 30 LEU 0.332 0.076 9 0 "[ . 1 . ]"
1 31 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 35 LEU 3.189 0.364 16 0 "[ . 1 . ]"
1 36 ALA 0.332 0.076 9 0 "[ . 1 . ]"
1 37 ILE 0.288 0.059 1 0 "[ . 1 . ]"
1 39 ALA 0.269 0.095 13 0 "[ . 1 . ]"
1 40 THR 1.434 0.157 12 0 "[ . 1 . ]"
1 41 PRO 0.100 0.052 2 0 "[ . 1 . ]"
1 43 ASN 0.293 0.061 14 0 "[ . 1 . ]"
1 44 LEU 1.434 0.157 12 0 "[ . 1 . ]"
1 45 LYS 0.100 0.052 2 0 "[ . 1 . ]"
1 47 LEU 0.293 0.061 14 0 "[ . 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 3 VAL H 1 19 LYS O 2.000 . 2.200 1.672 1.639 1.705 0.161 4 0 "[ . 1 . ]" 2
2 1 4 ILE H 1 37 ILE O 2.000 . 2.200 2.115 1.903 2.236 0.036 8 0 "[ . 1 . ]" 2
3 1 5 PHE H 1 17 GLU O 2.000 . 2.200 1.879 1.794 1.978 0.006 5 0 "[ . 1 . ]" 2
4 1 6 LEU H 1 35 LEU O 2.000 . 2.200 1.723 1.627 1.792 0.173 9 0 "[ . 1 . ]" 2
5 1 22 ALA O 1 26 ALA H 2.000 . 2.200 1.892 1.849 1.981 . 0 0 "[ . 1 . ]" 2
6 1 26 ALA O 1 31 PHE H 2.000 . 2.200 2.022 1.876 2.120 . 0 0 "[ . 1 . ]" 2
7 1 30 LEU O 1 36 ALA H 2.000 . 2.200 1.831 1.724 2.021 0.076 9 0 "[ . 1 . ]" 2
8 1 4 ILE O 1 37 ILE H 2.000 . 2.200 2.132 1.874 2.259 0.059 1 0 "[ . 1 . ]" 2
9 1 2 LYS O 1 39 ALA H 2.000 . 2.200 1.808 1.705 1.909 0.095 13 0 "[ . 1 . ]" 2
10 1 3 VAL O 1 19 LYS H 2.000 . 2.200 1.969 1.698 2.131 0.102 11 0 "[ . 1 . ]" 2
11 1 40 THR O 1 44 LEU H 2.000 . 2.200 1.720 1.643 1.776 0.157 12 0 "[ . 1 . ]" 2
12 1 41 PRO O 1 45 LYS H 2.000 . 2.200 1.946 1.748 2.184 0.052 2 0 "[ . 1 . ]" 2
13 1 43 ASN O 1 47 LEU H 2.000 . 2.200 1.961 1.739 2.258 0.061 14 0 "[ . 1 . ]" 2
14 1 14 LYS O 1 17 GLU H 2.000 . 2.200 2.124 1.854 2.339 0.139 10 0 "[ . 1 . ]" 2
15 1 6 LEU O 1 16 GLY H 2.000 . 2.200 2.339 2.246 2.485 0.285 5 0 "[ . 1 . ]" 2
16 1 7 LYS H 1 35 LEU O 2.000 . 2.200 2.281 1.977 2.564 0.364 16 0 "[ . 1 . ]" 2
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