NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
400495 |
1v1d   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1v1d
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 427
_Distance_constraint_stats_list.Viol_count 536
_Distance_constraint_stats_list.Viol_total 211.554
_Distance_constraint_stats_list.Viol_max 0.113
_Distance_constraint_stats_list.Viol_rms 0.0072
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0197
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PRO 0.367 0.064 1 0 "[ . 1 . 2]"
1 3 LEU 1.128 0.058 14 0 "[ . 1 . 2]"
1 4 GLU 0.870 0.058 14 0 "[ . 1 . 2]"
1 5 PRO 0.498 0.036 1 0 "[ . 1 . 2]"
1 6 GLU 0.180 0.047 15 0 "[ . 1 . 2]"
1 7 TYR 1.804 0.080 9 0 "[ . 1 . 2]"
1 8 PRO 1.844 0.059 3 0 "[ . 1 . 2]"
1 9 GLY 1.554 0.093 16 0 "[ . 1 . 2]"
1 10 ASP 0.283 0.032 5 0 "[ . 1 . 2]"
1 11 ASN 1.554 0.093 16 0 "[ . 1 . 2]"
1 12 ALA 0.374 0.046 5 0 "[ . 1 . 2]"
1 13 THR 0.007 0.007 16 0 "[ . 1 . 2]"
1 14 PRO 0.008 0.004 17 0 "[ . 1 . 2]"
1 15 GLU 0.015 0.008 16 0 "[ . 1 . 2]"
1 16 GLN 0.008 0.008 16 0 "[ . 1 . 2]"
1 17 MET 0.381 0.063 3 0 "[ . 1 . 2]"
1 18 HIS 0.343 0.063 3 0 "[ . 1 . 2]"
1 19 GLN 0.121 0.049 3 0 "[ . 1 . 2]"
1 20 TYR 2.347 0.069 14 0 "[ . 1 . 2]"
1 21 ALA 0.588 0.035 8 0 "[ . 1 . 2]"
1 22 HIS 0.397 0.025 19 0 "[ . 1 . 2]"
1 23 GLN 0.060 0.019 6 0 "[ . 1 . 2]"
1 24 LEU 0.664 0.098 19 0 "[ . 1 . 2]"
1 25 ARG 0.279 0.051 6 0 "[ . 1 . 2]"
1 26 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 TYR 0.981 0.077 6 0 "[ . 1 . 2]"
1 28 ILE 1.243 0.077 6 0 "[ . 1 . 2]"
1 29 ASN 0.554 0.044 1 0 "[ . 1 . 2]"
1 30 MET 0.183 0.041 12 0 "[ . 1 . 2]"
1 31 LEU 1.081 0.113 6 0 "[ . 1 . 2]"
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 LEU H 1 3 LEU HG 4.000 . 4.750 4.025 2.204 4.754 0.004 2 0 "[ . 1 . 2]" 1
2 1 3 LEU H 1 3 LEU QB 3.000 . 3.500 2.674 2.145 3.390 . 0 0 "[ . 1 . 2]" 1
3 1 3 LEU HA 1 3 LEU HG 4.000 . 4.750 2.793 2.150 3.642 . 0 0 "[ . 1 . 2]" 1
4 1 3 LEU HA 1 3 LEU QD 4.000 . 4.750 2.368 1.957 3.321 . 0 0 "[ . 1 . 2]" 1
5 1 6 GLU H 1 6 GLU QB 3.000 . 3.500 2.821 2.489 3.431 . 0 0 "[ . 1 . 2]" 1
6 1 6 GLU H 1 6 GLU QG 4.000 . 4.750 3.594 1.903 4.387 . 0 0 "[ . 1 . 2]" 1
7 1 7 TYR H 1 7 TYR HB3 3.000 . 3.500 2.880 2.681 3.580 0.080 9 0 "[ . 1 . 2]" 1
8 1 7 TYR H 1 7 TYR HB2 4.000 . 4.750 2.611 2.299 3.508 . 0 0 "[ . 1 . 2]" 1
9 1 7 TYR H 1 7 TYR QD 4.000 . 4.750 4.215 4.061 4.605 . 0 0 "[ . 1 . 2]" 1
10 1 7 TYR HA 1 7 TYR QD 3.000 . 3.500 2.647 2.583 2.787 . 0 0 "[ . 1 . 2]" 1
11 1 7 TYR HA 1 7 TYR QE 5.000 . 6.000 4.499 4.465 4.590 . 0 0 "[ . 1 . 2]" 1
12 1 7 TYR HB3 1 7 TYR QD 3.000 . 3.500 2.317 2.303 2.345 . 0 0 "[ . 1 . 2]" 1
13 1 7 TYR HB2 1 7 TYR QD 3.000 . 3.500 2.508 2.454 2.537 . 0 0 "[ . 1 . 2]" 1
14 1 10 ASP H 1 10 ASP QB 3.000 . 3.500 2.454 2.057 3.239 . 0 0 "[ . 1 . 2]" 1
15 1 12 ALA H 1 12 ALA HA 3.000 . 3.500 2.825 2.726 2.882 . 0 0 "[ . 1 . 2]" 1
16 1 13 THR H 1 13 THR HB 4.000 . 4.750 3.356 2.544 3.612 . 0 0 "[ . 1 . 2]" 1
17 1 13 THR H 1 13 THR MG 4.000 . 4.750 2.625 1.948 3.227 . 0 0 "[ . 1 . 2]" 1
18 1 13 THR HA 1 13 THR HB 3.000 . 3.500 2.595 2.336 2.757 . 0 0 "[ . 1 . 2]" 1
19 1 15 GLU H 1 15 GLU QB 3.000 . 3.500 2.222 2.050 2.541 . 0 0 "[ . 1 . 2]" 1
20 1 15 GLU H 1 15 GLU QG 4.000 . 4.750 3.306 1.981 4.047 . 0 0 "[ . 1 . 2]" 1
21 1 16 GLN H 1 16 GLN QB 3.000 . 3.500 2.220 2.058 2.541 . 0 0 "[ . 1 . 2]" 1
22 1 16 GLN H 1 16 GLN QG 3.000 . 3.500 2.821 2.111 3.253 . 0 0 "[ . 1 . 2]" 1
23 1 16 GLN HA 1 16 GLN QG 3.000 . 3.500 2.255 2.059 2.712 . 0 0 "[ . 1 . 2]" 1
24 1 17 MET H 1 17 MET ME 5.000 . 6.000 4.677 4.282 5.349 . 0 0 "[ . 1 . 2]" 1
25 1 17 MET H 1 17 MET QB 3.000 . 3.500 2.218 2.041 2.506 . 0 0 "[ . 1 . 2]" 1
26 1 17 MET H 1 17 MET QG 3.000 . 3.500 2.866 2.071 3.481 . 0 0 "[ . 1 . 2]" 1
27 1 17 MET HA 1 17 MET ME 5.000 . 6.000 3.341 2.180 4.014 . 0 0 "[ . 1 . 2]" 1
28 1 17 MET QB 1 17 MET ME 3.000 . 3.500 2.093 1.852 2.855 . 0 0 "[ . 1 . 2]" 1
29 1 18 HIS H 1 18 HIS HD2 5.000 . 6.000 3.495 2.563 4.715 . 0 0 "[ . 1 . 2]" 1
30 1 18 HIS H 1 18 HIS QB 3.000 . 3.500 2.158 2.061 2.267 . 0 0 "[ . 1 . 2]" 1
31 1 18 HIS HA 1 18 HIS HD2 4.000 . 4.750 3.073 2.359 4.562 . 0 0 "[ . 1 . 2]" 1
32 1 19 GLN H 1 19 GLN QB 3.000 . 3.500 2.186 2.040 2.666 . 0 0 "[ . 1 . 2]" 1
33 1 19 GLN H 1 19 GLN QG 4.000 . 4.750 3.017 1.875 3.663 . 0 0 "[ . 1 . 2]" 1
34 1 20 TYR H 1 20 TYR QB 3.000 . 3.500 2.168 2.091 2.227 . 0 0 "[ . 1 . 2]" 1
35 1 20 TYR H 1 20 TYR QD 4.000 . 4.750 4.069 3.869 4.178 . 0 0 "[ . 1 . 2]" 1
36 1 20 TYR HA 1 20 TYR QD 3.000 . 3.500 2.720 2.370 3.062 . 0 0 "[ . 1 . 2]" 1
37 1 20 TYR HA 1 20 TYR QE 5.000 . 6.000 4.815 4.581 5.021 . 0 0 "[ . 1 . 2]" 1
38 1 22 HIS H 1 22 HIS HD2 4.000 . 4.750 4.767 4.763 4.775 0.025 19 0 "[ . 1 . 2]" 1
39 1 22 HIS H 1 22 HIS QB 3.000 . 3.500 2.206 2.198 2.215 . 0 0 "[ . 1 . 2]" 1
40 1 22 HIS HA 1 22 HIS HD2 4.000 . 4.750 4.333 4.114 4.458 . 0 0 "[ . 1 . 2]" 1
41 1 23 GLN H 1 23 GLN QG 4.000 . 4.750 2.866 1.975 3.874 . 0 0 "[ . 1 . 2]" 1
42 1 23 GLN HA 1 23 GLN QG 3.000 . 3.500 2.287 2.027 2.875 . 0 0 "[ . 1 . 2]" 1
43 1 24 LEU H 1 24 LEU HG 4.000 . 4.750 4.323 3.413 4.561 . 0 0 "[ . 1 . 2]" 1
44 1 24 LEU H 1 24 LEU QB 3.000 . 3.500 2.164 2.036 2.231 . 0 0 "[ . 1 . 2]" 1
45 1 24 LEU HA 1 24 LEU HG 3.000 . 3.500 2.663 2.266 3.598 0.098 19 0 "[ . 1 . 2]" 1
46 1 24 LEU HA 1 24 LEU QD 4.000 . 4.750 2.525 1.881 3.128 . 0 0 "[ . 1 . 2]" 1
47 1 24 LEU QB 1 24 LEU HG 2.500 . 2.800 2.409 2.162 2.526 . 0 0 "[ . 1 . 2]" 1
48 1 25 ARG H 1 25 ARG QB 3.000 . 3.500 2.182 2.040 2.464 . 0 0 "[ . 1 . 2]" 1
49 1 25 ARG H 1 25 ARG QG 3.000 . 3.500 2.997 2.230 3.511 0.011 20 0 "[ . 1 . 2]" 1
50 1 25 ARG HA 1 25 ARG QG 3.000 . 3.500 2.287 2.010 2.871 . 0 0 "[ . 1 . 2]" 1
51 1 25 ARG HA 1 25 ARG QD 3.000 . 3.500 2.912 2.042 3.466 . 0 0 "[ . 1 . 2]" 1
52 1 25 ARG QB 1 25 ARG HE 4.000 . 4.750 3.662 2.185 4.276 . 0 0 "[ . 1 . 2]" 1
53 1 25 ARG QB 1 25 ARG QD 3.000 . 3.500 2.153 1.952 2.607 . 0 0 "[ . 1 . 2]" 1
54 1 26 ARG H 1 26 ARG QB 3.000 . 3.500 2.174 2.046 2.477 . 0 0 "[ . 1 . 2]" 1
55 1 26 ARG H 1 26 ARG QG 4.000 . 4.750 3.598 2.356 4.026 . 0 0 "[ . 1 . 2]" 1
56 1 26 ARG HA 1 26 ARG QD 4.000 . 4.750 3.697 2.580 4.155 . 0 0 "[ . 1 . 2]" 1
57 1 27 TYR H 1 27 TYR HB3 3.000 . 3.500 2.376 2.230 2.541 . 0 0 "[ . 1 . 2]" 1
58 1 27 TYR H 1 27 TYR HB2 3.000 . 3.500 2.697 2.514 2.859 . 0 0 "[ . 1 . 2]" 1
59 1 27 TYR H 1 27 TYR QD 4.000 . 4.750 4.157 4.087 4.198 . 0 0 "[ . 1 . 2]" 1
60 1 27 TYR HA 1 27 TYR HB2 3.000 . 3.500 2.393 2.332 2.464 . 0 0 "[ . 1 . 2]" 1
61 1 27 TYR HA 1 27 TYR QD 3.000 . 3.500 2.881 2.412 3.216 . 0 0 "[ . 1 . 2]" 1
62 1 27 TYR HA 1 27 TYR QE 5.000 . 6.000 4.763 4.634 4.852 . 0 0 "[ . 1 . 2]" 1
63 1 27 TYR HB3 1 27 TYR QD 3.000 . 3.500 2.406 2.278 2.576 . 0 0 "[ . 1 . 2]" 1
64 1 27 TYR HB2 1 27 TYR QD 3.000 . 3.500 2.461 2.286 2.709 . 0 0 "[ . 1 . 2]" 1
65 1 28 ILE H 1 28 ILE HB 3.000 . 3.500 2.421 2.120 3.251 . 0 0 "[ . 1 . 2]" 1
66 1 28 ILE H 1 28 ILE MD 5.000 . 6.000 3.186 1.959 3.663 . 0 0 "[ . 1 . 2]" 1
67 1 28 ILE H 1 28 ILE QG 4.000 . 4.750 3.423 1.807 3.991 . 0 0 "[ . 1 . 2]" 1
68 1 28 ILE HA 1 28 ILE HB 3.000 . 3.500 2.731 2.663 2.928 . 0 0 "[ . 1 . 2]" 1
69 1 28 ILE HA 1 28 ILE MD 4.000 . 4.750 2.780 2.421 3.802 . 0 0 "[ . 1 . 2]" 1
70 1 28 ILE HB 1 28 ILE QG 2.500 . 2.800 2.452 2.185 2.538 . 0 0 "[ . 1 . 2]" 1
71 1 29 ASN H 1 29 ASN HA 3.000 . 3.500 2.847 2.805 2.893 . 0 0 "[ . 1 . 2]" 1
72 1 29 ASN H 1 29 ASN QB 3.000 . 3.500 2.210 2.057 2.570 . 0 0 "[ . 1 . 2]" 1
73 1 29 ASN HA 1 29 ASN QD 4.000 . 4.750 3.476 2.071 4.146 . 0 0 "[ . 1 . 2]" 1
74 1 30 MET H 1 30 MET HA 3.000 . 3.500 2.852 2.811 2.934 . 0 0 "[ . 1 . 2]" 1
75 1 30 MET H 1 30 MET QB 3.000 . 3.500 2.269 2.040 2.680 . 0 0 "[ . 1 . 2]" 1
76 1 30 MET H 1 30 MET QG 4.000 . 4.750 3.375 2.033 4.027 . 0 0 "[ . 1 . 2]" 1
77 1 30 MET HA 1 30 MET QG 3.000 . 3.500 2.551 2.003 3.419 . 0 0 "[ . 1 . 2]" 1
78 1 30 MET QB 1 30 MET ME 3.000 . 3.500 2.706 2.022 3.504 0.004 19 0 "[ . 1 . 2]" 1
79 1 31 LEU H 1 31 LEU HG 3.000 . 3.500 2.566 1.952 3.516 0.016 12 0 "[ . 1 . 2]" 1
80 1 31 LEU H 1 31 LEU QB 3.000 . 3.500 2.468 2.048 2.811 . 0 0 "[ . 1 . 2]" 1
81 1 31 LEU HA 1 31 LEU HG 3.000 . 3.500 3.331 2.740 3.613 0.113 6 0 "[ . 1 . 2]" 1
82 1 31 LEU HA 1 31 LEU QD 4.000 . 4.750 2.843 1.986 3.458 . 0 0 "[ . 1 . 2]" 1
83 1 31 LEU QB 1 31 LEU HG 2.500 . 2.800 2.442 2.295 2.529 . 0 0 "[ . 1 . 2]" 1
84 1 1 ALA HA 1 2 PRO QD 4.000 . 4.750 2.055 1.951 2.132 . 0 0 "[ . 1 . 2]" 1
85 1 1 ALA MB 1 2 PRO QD 4.000 . 4.750 2.797 1.938 3.523 . 0 0 "[ . 1 . 2]" 1
86 1 2 PRO HA 1 3 LEU H 3.000 . 3.500 3.111 2.232 3.554 0.054 19 0 "[ . 1 . 2]" 1
87 1 2 PRO QB 1 3 LEU H 4.000 . 4.750 2.936 1.953 3.988 . 0 0 "[ . 1 . 2]" 1
88 1 2 PRO QG 1 3 LEU H 4.000 . 4.750 3.329 2.014 4.793 0.043 14 0 "[ . 1 . 2]" 1
89 1 3 LEU H 1 4 GLU H 3.000 . 3.500 2.715 1.962 3.532 0.032 4 0 "[ . 1 . 2]" 1
90 1 3 LEU HA 1 4 GLU H 3.000 . 3.500 3.321 2.134 3.551 0.051 18 0 "[ . 1 . 2]" 1
91 1 3 LEU QB 1 4 GLU H 3.000 . 3.500 2.515 1.886 3.558 0.058 14 0 "[ . 1 . 2]" 1
92 1 3 LEU QD 1 4 GLU H 5.000 . 6.000 3.643 2.035 4.528 . 0 0 "[ . 1 . 2]" 1
93 1 4 GLU H 1 5 PRO QD 5.000 . 6.000 3.122 2.241 4.271 . 0 0 "[ . 1 . 2]" 1
94 1 4 GLU HA 1 5 PRO QG 4.000 . 4.750 3.966 3.765 4.214 . 0 0 "[ . 1 . 2]" 1
95 1 4 GLU HA 1 5 PRO QD 3.000 . 3.500 2.057 1.862 2.327 . 0 0 "[ . 1 . 2]" 1
96 1 4 GLU QG 1 5 PRO QD 4.000 . 4.750 3.216 1.948 4.144 . 0 0 "[ . 1 . 2]" 1
97 1 5 PRO HA 1 6 GLU H 3.000 . 3.500 2.831 2.431 3.505 0.005 3 0 "[ . 1 . 2]" 1
98 1 5 PRO HA 1 6 GLU QB 4.000 . 4.750 4.093 3.801 4.637 . 0 0 "[ . 1 . 2]" 1
99 1 5 PRO QB 1 6 GLU H 4.000 . 4.750 2.379 1.946 3.411 . 0 0 "[ . 1 . 2]" 1
100 1 6 GLU HA 1 7 TYR H 3.000 . 3.500 2.548 2.151 3.547 0.047 15 0 "[ . 1 . 2]" 1
101 1 6 GLU QB 1 7 TYR H 4.000 . 4.750 2.932 1.933 3.873 . 0 0 "[ . 1 . 2]" 1
102 1 7 TYR H 1 8 PRO HD3 5.000 . 6.000 4.595 3.993 4.790 . 0 0 "[ . 1 . 2]" 1
103 1 7 TYR H 1 8 PRO HD2 5.000 . 6.000 5.124 4.923 5.272 . 0 0 "[ . 1 . 2]" 1
104 1 7 TYR HA 1 8 PRO HD3 3.000 . 3.500 1.999 1.835 2.220 . 0 0 "[ . 1 . 2]" 1
105 1 7 TYR HA 1 8 PRO HD2 3.000 . 3.500 2.648 2.455 3.072 . 0 0 "[ . 1 . 2]" 1
106 1 7 TYR HB2 1 8 PRO HD2 4.000 . 4.750 4.072 3.885 4.262 . 0 0 "[ . 1 . 2]" 1
107 1 7 TYR QD 1 8 PRO HA 4.000 . 4.750 4.730 4.575 4.798 0.048 15 0 "[ . 1 . 2]" 1
108 1 7 TYR QD 1 8 PRO HB3 5.000 . 6.000 5.653 5.512 5.716 . 0 0 "[ . 1 . 2]" 1
109 1 7 TYR QD 1 8 PRO HB2 5.000 . 6.000 5.493 5.114 5.590 . 0 0 "[ . 1 . 2]" 1
110 1 7 TYR QD 1 8 PRO HG3 5.000 . 6.000 4.942 4.679 5.094 . 0 0 "[ . 1 . 2]" 1
111 1 7 TYR QD 1 8 PRO HD3 3.000 . 3.500 3.345 2.649 3.543 0.043 15 0 "[ . 1 . 2]" 1
112 1 7 TYR QD 1 8 PRO HD2 3.000 . 3.500 2.839 2.734 2.962 . 0 0 "[ . 1 . 2]" 1
113 1 7 TYR QE 1 8 PRO HD3 4.000 . 4.750 4.347 3.799 4.538 . 0 0 "[ . 1 . 2]" 1
114 1 7 TYR QE 1 8 PRO HD2 4.000 . 4.750 3.260 3.073 3.395 . 0 0 "[ . 1 . 2]" 1
115 1 9 GLY QA 1 10 ASP H 3.000 . 3.500 2.248 2.163 2.270 . 0 0 "[ . 1 . 2]" 1
116 1 10 ASP H 1 11 ASN H 4.000 . 4.750 2.716 2.664 2.797 . 0 0 "[ . 1 . 2]" 1
117 1 10 ASP H 1 11 ASN HA 5.000 . 6.000 5.184 4.990 5.216 . 0 0 "[ . 1 . 2]" 1
118 1 10 ASP HA 1 11 ASN H 4.000 . 4.750 3.415 2.957 3.472 . 0 0 "[ . 1 . 2]" 1
119 1 10 ASP QB 1 11 ASN H 4.000 . 4.750 3.086 2.819 3.747 . 0 0 "[ . 1 . 2]" 1
120 1 11 ASN H 1 12 ALA H 3.000 . 3.500 3.048 2.679 3.454 . 0 0 "[ . 1 . 2]" 1
121 1 11 ASN H 1 12 ALA MB 5.000 . 6.000 4.226 3.985 4.989 . 0 0 "[ . 1 . 2]" 1
122 1 11 ASN HA 1 12 ALA H 4.000 . 4.750 2.329 2.210 2.545 . 0 0 "[ . 1 . 2]" 1
123 1 11 ASN HA 1 12 ALA MB 5.000 . 6.000 4.104 4.002 4.214 . 0 0 "[ . 1 . 2]" 1
124 1 11 ASN QB 1 12 ALA H 5.000 . 6.000 3.996 3.890 4.044 . 0 0 "[ . 1 . 2]" 1
125 1 12 ALA H 1 13 THR H 5.000 . 6.000 4.597 4.549 4.632 . 0 0 "[ . 1 . 2]" 1
126 1 12 ALA HA 1 13 THR H 3.000 . 3.500 2.462 2.241 2.594 . 0 0 "[ . 1 . 2]" 1
127 1 12 ALA HA 1 13 THR MG 5.000 . 6.000 4.215 3.452 4.534 . 0 0 "[ . 1 . 2]" 1
128 1 12 ALA MB 1 13 THR H 4.000 . 4.750 2.347 2.118 2.835 . 0 0 "[ . 1 . 2]" 1
129 1 13 THR H 1 14 PRO QD 5.000 . 6.000 4.374 4.344 4.406 . 0 0 "[ . 1 . 2]" 1
130 1 13 THR HA 1 14 PRO QB 5.000 . 6.000 4.841 4.714 4.921 . 0 0 "[ . 1 . 2]" 1
131 1 13 THR HA 1 14 PRO QG 4.000 . 4.750 4.057 3.934 4.166 . 0 0 "[ . 1 . 2]" 1
132 1 13 THR HA 1 14 PRO QD 3.000 . 3.500 2.178 2.027 2.291 . 0 0 "[ . 1 . 2]" 1
133 1 13 THR MG 1 14 PRO QD 4.000 . 4.750 2.668 2.082 3.703 . 0 0 "[ . 1 . 2]" 1
134 1 14 PRO HA 1 15 GLU H 4.000 . 4.750 3.530 3.498 3.582 . 0 0 "[ . 1 . 2]" 1
135 1 14 PRO QB 1 15 GLU H 4.000 . 4.750 2.796 2.225 3.163 . 0 0 "[ . 1 . 2]" 1
136 1 14 PRO QG 1 15 GLU H 4.000 . 4.750 3.310 2.315 3.984 . 0 0 "[ . 1 . 2]" 1
137 1 14 PRO QD 1 15 GLU H 4.000 . 4.750 3.035 2.821 3.363 . 0 0 "[ . 1 . 2]" 1
138 1 15 GLU H 1 16 GLN H 3.000 . 3.500 2.854 2.710 3.105 . 0 0 "[ . 1 . 2]" 1
139 1 15 GLU HA 1 16 GLN H 4.000 . 4.750 3.563 3.495 3.574 . 0 0 "[ . 1 . 2]" 1
140 1 15 GLU QB 1 16 GLN H 3.000 . 3.500 2.338 1.912 3.508 0.008 16 0 "[ . 1 . 2]" 1
141 1 15 GLU QG 1 16 GLN H 5.000 . 6.000 3.744 1.914 4.216 . 0 0 "[ . 1 . 2]" 1
142 1 16 GLN HA 1 17 MET H 4.000 . 4.750 3.541 3.505 3.574 . 0 0 "[ . 1 . 2]" 1
143 1 16 GLN QB 1 17 MET H 3.000 . 3.500 2.608 2.410 2.800 . 0 0 "[ . 1 . 2]" 1
144 1 17 MET H 1 18 HIS H 3.000 . 3.500 2.707 2.518 2.794 . 0 0 "[ . 1 . 2]" 1
145 1 17 MET HA 1 18 HIS H 5.000 . 6.000 3.530 3.497 3.562 . 0 0 "[ . 1 . 2]" 1
146 1 17 MET HA 1 18 HIS QB 5.000 . 6.000 5.285 5.170 5.387 . 0 0 "[ . 1 . 2]" 1
147 1 17 MET ME 1 18 HIS HA 4.000 . 4.750 4.000 2.897 4.728 . 0 0 "[ . 1 . 2]" 1
148 1 17 MET ME 1 18 HIS HD2 5.000 . 6.000 4.331 3.083 6.025 0.025 3 0 "[ . 1 . 2]" 1
149 1 17 MET ME 1 18 HIS QB 5.000 . 6.000 5.048 3.580 5.869 . 0 0 "[ . 1 . 2]" 1
150 1 17 MET QB 1 18 HIS H 4.000 . 4.750 2.981 2.469 3.512 . 0 0 "[ . 1 . 2]" 1
151 1 17 MET QB 1 18 HIS HD2 5.000 . 6.000 4.146 2.657 6.063 0.063 3 0 "[ . 1 . 2]" 1
152 1 17 MET QB 1 18 HIS QB 4.000 . 4.750 4.420 4.088 4.797 0.047 10 0 "[ . 1 . 2]" 1
153 1 17 MET QG 1 18 HIS HD2 5.000 . 6.000 4.727 3.052 5.689 . 0 0 "[ . 1 . 2]" 1
154 1 18 HIS H 1 19 GLN H 4.000 . 4.750 2.596 2.462 2.770 . 0 0 "[ . 1 . 2]" 1
155 1 18 HIS HA 1 19 GLN H 4.000 . 4.750 3.526 3.479 3.571 . 0 0 "[ . 1 . 2]" 1
156 1 18 HIS HD2 1 19 GLN H 5.000 . 6.000 5.248 2.186 5.926 . 0 0 "[ . 1 . 2]" 1
157 1 18 HIS QB 1 19 GLN H 3.000 . 3.500 2.713 2.255 3.230 . 0 0 "[ . 1 . 2]" 1
158 1 18 HIS QB 1 19 GLN QB 4.000 . 4.750 4.260 3.906 4.799 0.049 3 0 "[ . 1 . 2]" 1
159 1 18 HIS QB 1 19 GLN QG 4.000 . 4.750 4.160 3.377 4.776 0.026 3 0 "[ . 1 . 2]" 1
160 1 19 GLN H 1 20 TYR H 3.000 . 3.500 2.838 2.744 2.926 . 0 0 "[ . 1 . 2]" 1
161 1 19 GLN H 1 20 TYR QB 4.000 . 4.750 4.509 4.429 4.571 . 0 0 "[ . 1 . 2]" 1
162 1 19 GLN HA 1 20 TYR H 4.000 . 4.750 3.572 3.561 3.585 . 0 0 "[ . 1 . 2]" 1
163 1 19 GLN QB 1 20 TYR H 3.000 . 3.500 2.477 2.235 3.329 . 0 0 "[ . 1 . 2]" 1
164 1 19 GLN QB 1 20 TYR QB 4.000 . 4.750 3.828 3.675 4.610 . 0 0 "[ . 1 . 2]" 1
165 1 19 GLN QG 1 20 TYR H 4.000 . 4.750 3.992 1.911 4.349 . 0 0 "[ . 1 . 2]" 1
166 1 20 TYR H 1 21 ALA H 4.000 . 4.750 2.843 2.633 2.952 . 0 0 "[ . 1 . 2]" 1
167 1 20 TYR HA 1 21 ALA H 4.000 . 4.750 3.569 3.545 3.574 . 0 0 "[ . 1 . 2]" 1
168 1 20 TYR QB 1 21 ALA H 4.000 . 4.750 2.436 2.234 2.668 . 0 0 "[ . 1 . 2]" 1
169 1 20 TYR QD 1 21 ALA H 4.000 . 4.750 2.822 2.152 3.162 . 0 0 "[ . 1 . 2]" 1
170 1 20 TYR QD 1 21 ALA HA 4.000 . 4.750 3.614 3.109 3.894 . 0 0 "[ . 1 . 2]" 1
171 1 20 TYR QD 1 21 ALA MB 4.000 . 4.750 3.342 2.867 3.729 . 0 0 "[ . 1 . 2]" 1
172 1 20 TYR QE 1 21 ALA H 5.000 . 6.000 4.646 3.963 4.978 . 0 0 "[ . 1 . 2]" 1
173 1 20 TYR QE 1 21 ALA HA 4.000 . 4.750 4.061 3.552 4.519 . 0 0 "[ . 1 . 2]" 1
174 1 20 TYR QE 1 21 ALA MB 4.000 . 4.750 4.178 3.303 4.754 0.004 7 0 "[ . 1 . 2]" 1
175 1 21 ALA H 1 22 HIS H 4.000 . 4.750 2.784 2.679 2.881 . 0 0 "[ . 1 . 2]" 1
176 1 21 ALA HA 1 22 HIS H 4.000 . 4.750 3.500 3.460 3.522 . 0 0 "[ . 1 . 2]" 1
177 1 21 ALA MB 1 22 HIS H 4.000 . 4.750 2.746 2.643 2.902 . 0 0 "[ . 1 . 2]" 1
178 1 22 HIS H 1 23 GLN H 3.000 . 3.500 2.716 2.616 2.814 . 0 0 "[ . 1 . 2]" 1
179 1 22 HIS HA 1 23 GLN H 4.000 . 4.750 3.567 3.558 3.573 . 0 0 "[ . 1 . 2]" 1
180 1 22 HIS HD2 1 23 GLN H 5.000 . 6.000 2.930 2.726 3.136 . 0 0 "[ . 1 . 2]" 1
181 1 22 HIS HD2 1 23 GLN HA 5.000 . 6.000 2.803 2.523 3.005 . 0 0 "[ . 1 . 2]" 1
182 1 22 HIS HD2 1 23 GLN QG 4.000 . 4.750 2.587 2.174 3.637 . 0 0 "[ . 1 . 2]" 1
183 1 22 HIS QB 1 23 GLN H 3.000 . 3.500 2.385 2.284 2.477 . 0 0 "[ . 1 . 2]" 1
184 1 23 GLN H 1 24 LEU H 4.000 . 4.750 2.630 2.582 2.813 . 0 0 "[ . 1 . 2]" 1
185 1 23 GLN HA 1 24 LEU H 5.000 . 6.000 3.501 3.477 3.561 . 0 0 "[ . 1 . 2]" 1
186 1 23 GLN QB 1 24 LEU H 4.000 . 4.750 2.741 2.396 2.837 . 0 0 "[ . 1 . 2]" 1
187 1 23 GLN QG 1 24 LEU H 5.000 . 6.000 4.303 3.980 4.585 . 0 0 "[ . 1 . 2]" 1
188 1 24 LEU H 1 25 ARG H 4.000 . 4.750 2.766 2.643 2.908 . 0 0 "[ . 1 . 2]" 1
189 1 24 LEU HA 1 25 ARG H 4.000 . 4.750 3.557 3.537 3.565 . 0 0 "[ . 1 . 2]" 1
190 1 24 LEU HG 1 25 ARG H 4.000 . 4.750 4.379 3.565 4.801 0.051 6 0 "[ . 1 . 2]" 1
191 1 24 LEU QB 1 25 ARG H 4.000 . 4.750 2.346 2.149 2.575 . 0 0 "[ . 1 . 2]" 1
192 1 24 LEU QD 1 25 ARG H 5.000 . 6.000 3.377 2.553 4.054 . 0 0 "[ . 1 . 2]" 1
193 1 25 ARG H 1 26 ARG H 3.000 . 3.500 2.733 2.588 2.932 . 0 0 "[ . 1 . 2]" 1
194 1 25 ARG HA 1 26 ARG H 4.000 . 4.750 3.544 3.512 3.565 . 0 0 "[ . 1 . 2]" 1
195 1 26 ARG H 1 27 TYR H 3.000 . 3.500 2.609 2.452 2.733 . 0 0 "[ . 1 . 2]" 1
196 1 26 ARG HA 1 27 TYR H 4.000 . 4.750 3.499 3.483 3.555 . 0 0 "[ . 1 . 2]" 1
197 1 26 ARG QB 1 27 TYR H 4.000 . 4.750 2.762 2.416 2.888 . 0 0 "[ . 1 . 2]" 1
198 1 26 ARG QG 1 27 TYR H 4.000 . 4.750 4.260 3.877 4.566 . 0 0 "[ . 1 . 2]" 1
199 1 27 TYR H 1 28 ILE H 4.000 . 4.750 2.788 2.708 2.991 . 0 0 "[ . 1 . 2]" 1
200 1 27 TYR HA 1 28 ILE H 4.000 . 4.750 3.565 3.552 3.573 . 0 0 "[ . 1 . 2]" 1
201 1 27 TYR HB3 1 28 ILE H 4.000 . 4.750 2.339 2.237 2.462 . 0 0 "[ . 1 . 2]" 1
202 1 27 TYR HB3 1 28 ILE MG 5.000 . 6.000 4.781 4.612 4.969 . 0 0 "[ . 1 . 2]" 1
203 1 27 TYR HB3 1 28 ILE MD 5.000 . 6.000 4.033 1.884 4.794 . 0 0 "[ . 1 . 2]" 1
204 1 27 TYR HB2 1 28 ILE H 4.000 . 4.750 3.767 3.697 3.824 . 0 0 "[ . 1 . 2]" 1
205 1 27 TYR HB2 1 28 ILE MG 5.000 . 6.000 6.013 5.952 6.077 0.077 6 0 "[ . 1 . 2]" 1
206 1 27 TYR HB2 1 28 ILE MD 5.000 . 6.000 5.434 3.497 6.011 0.011 12 0 "[ . 1 . 2]" 1
207 1 27 TYR QD 1 28 ILE H 4.000 . 4.750 2.862 2.621 3.117 . 0 0 "[ . 1 . 2]" 1
208 1 27 TYR QD 1 28 ILE HA 4.000 . 4.750 3.130 2.401 3.978 . 0 0 "[ . 1 . 2]" 1
209 1 27 TYR QD 1 28 ILE HB 4.000 . 4.750 3.874 3.330 4.782 0.032 6 0 "[ . 1 . 2]" 1
210 1 27 TYR QD 1 28 ILE MG 5.000 . 6.000 4.365 3.118 4.979 . 0 0 "[ . 1 . 2]" 1
211 1 27 TYR QD 1 28 ILE MD 4.000 . 4.750 2.994 1.825 3.555 . 0 0 "[ . 1 . 2]" 1
212 1 27 TYR QD 1 28 ILE QG 4.000 . 4.750 4.198 1.890 4.763 0.013 12 0 "[ . 1 . 2]" 1
213 1 27 TYR QE 1 28 ILE H 5.000 . 6.000 4.934 4.665 5.292 . 0 0 "[ . 1 . 2]" 1
214 1 27 TYR QE 1 28 ILE MG 5.000 . 6.000 5.442 3.619 6.024 0.024 1 0 "[ . 1 . 2]" 1
215 1 27 TYR QE 1 28 ILE MD 4.000 . 4.750 3.591 3.181 4.753 0.003 6 0 "[ . 1 . 2]" 1
216 1 28 ILE H 1 29 ASN H 4.000 . 4.750 2.721 2.396 2.868 . 0 0 "[ . 1 . 2]" 1
217 1 28 ILE HA 1 29 ASN H 4.000 . 4.750 3.514 3.416 3.534 . 0 0 "[ . 1 . 2]" 1
218 1 28 ILE HB 1 29 ASN H 3.000 . 3.500 3.440 3.026 3.544 0.044 1 0 "[ . 1 . 2]" 1
219 1 28 ILE MG 1 29 ASN H 5.000 . 6.000 2.517 1.922 4.302 . 0 0 "[ . 1 . 2]" 1
220 1 28 ILE MG 1 29 ASN HA 5.000 . 6.000 3.376 2.883 4.823 . 0 0 "[ . 1 . 2]" 1
221 1 28 ILE MD 1 29 ASN H 5.000 . 6.000 4.639 3.059 4.981 . 0 0 "[ . 1 . 2]" 1
222 1 28 ILE QG 1 29 ASN H 4.000 . 4.750 3.971 3.114 4.283 . 0 0 "[ . 1 . 2]" 1
223 1 29 ASN HA 1 30 MET H 3.000 . 3.500 3.493 3.421 3.541 0.041 12 0 "[ . 1 . 2]" 1
224 1 30 MET H 1 31 LEU H 3.000 . 3.500 2.610 2.211 2.934 . 0 0 "[ . 1 . 2]" 1
225 1 30 MET HA 1 31 LEU H 4.000 . 4.750 3.539 3.488 3.573 . 0 0 "[ . 1 . 2]" 1
226 1 30 MET ME 1 31 LEU QD 5.000 . 6.000 4.169 2.308 5.740 . 0 0 "[ . 1 . 2]" 1
227 1 30 MET QB 1 31 LEU H 4.000 . 4.750 2.688 2.152 3.553 . 0 0 "[ . 1 . 2]" 1
228 1 7 TYR QD 1 9 GLY QA 4.000 . 4.750 4.046 2.222 4.341 . 0 0 "[ . 1 . 2]" 1
229 1 7 TYR QE 1 9 GLY QA 4.000 . 4.750 4.462 3.477 4.602 . 0 0 "[ . 1 . 2]" 1
230 1 9 GLY QA 1 11 ASN H 4.000 . 4.750 2.986 2.942 3.191 . 0 0 "[ . 1 . 2]" 1
231 1 9 GLY QA 1 11 ASN HA 4.000 . 4.750 4.827 4.732 4.843 0.093 16 0 "[ . 1 . 2]" 1
232 1 10 ASP H 1 12 ALA H 5.000 . 6.000 5.225 4.737 5.663 . 0 0 "[ . 1 . 2]" 1
233 1 13 THR HA 1 15 GLU H 4.000 . 4.750 4.337 4.080 4.757 0.007 16 0 "[ . 1 . 2]" 1
234 1 16 GLN H 1 18 HIS H 5.000 . 6.000 4.198 3.789 4.489 . 0 0 "[ . 1 . 2]" 1
235 1 17 MET H 1 19 GLN H 5.000 . 6.000 4.133 3.916 4.447 . 0 0 "[ . 1 . 2]" 1
236 1 18 HIS H 1 20 TYR H 5.000 . 6.000 4.433 4.134 4.669 . 0 0 "[ . 1 . 2]" 1
237 1 19 GLN H 1 21 ALA H 5.000 . 6.000 4.408 4.116 4.615 . 0 0 "[ . 1 . 2]" 1
238 1 19 GLN HA 1 21 ALA H 5.000 . 6.000 5.037 4.594 5.245 . 0 0 "[ . 1 . 2]" 1
239 1 20 TYR H 1 22 HIS H 5.000 . 6.000 3.935 3.860 4.047 . 0 0 "[ . 1 . 2]" 1
240 1 20 TYR HA 1 22 HIS H 5.000 . 6.000 4.088 3.948 4.208 . 0 0 "[ . 1 . 2]" 1
241 1 21 ALA H 1 23 GLN H 4.000 . 4.750 4.610 4.454 4.760 0.010 16 0 "[ . 1 . 2]" 1
242 1 21 ALA HA 1 23 GLN H 5.000 . 6.000 4.786 4.582 4.961 . 0 0 "[ . 1 . 2]" 1
243 1 22 HIS H 1 24 LEU H 4.000 . 4.750 3.786 3.653 4.104 . 0 0 "[ . 1 . 2]" 1
244 1 23 GLN HA 1 25 ARG H 4.000 . 4.750 4.575 4.332 4.769 0.019 6 0 "[ . 1 . 2]" 1
245 1 24 LEU H 1 26 ARG H 5.000 . 6.000 4.124 3.857 4.409 . 0 0 "[ . 1 . 2]" 1
246 1 26 ARG H 1 28 ILE H 5.000 . 6.000 4.557 4.367 4.825 . 0 0 "[ . 1 . 2]" 1
247 1 26 ARG HA 1 28 ILE H 5.000 . 6.000 4.855 4.496 5.125 . 0 0 "[ . 1 . 2]" 1
248 1 28 ILE HA 1 30 MET H 4.000 . 4.750 4.223 3.840 4.484 . 0 0 "[ . 1 . 2]" 1
249 1 29 ASN H 1 31 LEU QD 5.000 . 6.000 4.924 3.901 5.999 . 0 0 "[ . 1 . 2]" 1
250 1 7 TYR QD 1 10 ASP H 5.000 . 6.000 4.818 4.362 5.012 . 0 0 "[ . 1 . 2]" 1
251 1 7 TYR QD 1 10 ASP HA 5.000 . 6.000 3.847 3.424 6.032 0.032 5 0 "[ . 1 . 2]" 1
252 1 7 TYR QE 1 10 ASP H 4.000 . 4.750 4.735 4.453 4.774 0.024 6 0 "[ . 1 . 2]" 1
253 1 9 GLY QA 1 12 ALA MB 5.000 . 6.000 3.495 2.718 5.258 . 0 0 "[ . 1 . 2]" 1
254 1 13 THR H 1 16 GLN H 5.000 . 6.000 4.059 3.657 4.443 . 0 0 "[ . 1 . 2]" 1
255 1 13 THR H 1 16 GLN QB 3.000 . 3.500 2.991 2.387 3.419 . 0 0 "[ . 1 . 2]" 1
256 1 13 THR HA 1 16 GLN H 5.000 . 6.000 5.043 4.593 5.537 . 0 0 "[ . 1 . 2]" 1
257 1 13 THR MG 1 16 GLN QB 5.000 . 6.000 4.267 2.282 5.233 . 0 0 "[ . 1 . 2]" 1
258 1 15 GLU HA 1 18 HIS H 4.000 . 4.750 3.684 3.408 3.926 . 0 0 "[ . 1 . 2]" 1
259 1 15 GLU HA 1 18 HIS HD2 5.000 . 6.000 5.140 1.938 5.991 . 0 0 "[ . 1 . 2]" 1
260 1 15 GLU HA 1 18 HIS QB 3.000 . 3.500 2.896 2.493 3.247 . 0 0 "[ . 1 . 2]" 1
261 1 16 GLN H 1 19 GLN H 5.000 . 6.000 4.760 4.534 4.972 . 0 0 "[ . 1 . 2]" 1
262 1 16 GLN HA 1 19 GLN H 4.000 . 4.750 3.409 3.144 3.810 . 0 0 "[ . 1 . 2]" 1
263 1 16 GLN HA 1 19 GLN QB 4.000 . 4.750 2.634 2.086 4.172 . 0 0 "[ . 1 . 2]" 1
264 1 17 MET H 1 20 TYR H 5.000 . 6.000 4.988 4.747 5.077 . 0 0 "[ . 1 . 2]" 1
265 1 17 MET HA 1 20 TYR H 4.000 . 4.750 3.751 3.561 4.084 . 0 0 "[ . 1 . 2]" 1
266 1 17 MET HA 1 20 TYR QB 4.000 . 4.750 3.064 2.597 3.374 . 0 0 "[ . 1 . 2]" 1
267 1 17 MET HA 1 20 TYR QD 4.000 . 4.750 3.587 2.956 4.080 . 0 0 "[ . 1 . 2]" 1
268 1 17 MET ME 1 20 TYR QB 5.000 . 6.000 4.782 3.239 5.705 . 0 0 "[ . 1 . 2]" 1
269 1 17 MET ME 1 20 TYR QD 4.000 . 4.750 3.984 2.098 4.777 0.027 10 0 "[ . 1 . 2]" 1
270 1 17 MET QB 1 20 TYR H 5.000 . 6.000 5.228 5.084 5.467 . 0 0 "[ . 1 . 2]" 1
271 1 18 HIS H 1 21 ALA H 5.000 . 6.000 4.876 4.569 5.115 . 0 0 "[ . 1 . 2]" 1
272 1 18 HIS H 1 21 ALA MB 5.000 . 6.000 4.520 4.318 4.799 . 0 0 "[ . 1 . 2]" 1
273 1 18 HIS HA 1 21 ALA H 4.000 . 4.750 3.875 3.532 4.075 . 0 0 "[ . 1 . 2]" 1
274 1 18 HIS HA 1 21 ALA MB 4.000 . 4.750 2.589 2.314 2.781 . 0 0 "[ . 1 . 2]" 1
275 1 18 HIS HD2 1 21 ALA MB 5.000 . 6.000 4.660 3.980 6.011 0.011 3 0 "[ . 1 . 2]" 1
276 1 19 GLN HA 1 22 HIS H 4.000 . 4.750 3.760 3.515 3.889 . 0 0 "[ . 1 . 2]" 1
277 1 19 GLN HA 1 22 HIS HD2 4.000 . 4.750 4.703 4.556 4.753 0.003 14 0 "[ . 1 . 2]" 1
278 1 19 GLN HA 1 22 HIS QB 3.000 . 3.500 2.666 2.460 2.845 . 0 0 "[ . 1 . 2]" 1
279 1 19 GLN QB 1 22 HIS HD2 5.000 . 6.000 5.862 5.316 6.004 0.004 11 0 "[ . 1 . 2]" 1
280 1 20 TYR HA 1 23 GLN H 4.000 . 4.750 3.504 3.302 3.702 . 0 0 "[ . 1 . 2]" 1
281 1 20 TYR QB 1 23 GLN QB 5.000 . 6.000 4.665 4.387 5.036 . 0 0 "[ . 1 . 2]" 1
282 1 21 ALA H 1 24 LEU H 5.000 . 6.000 4.687 4.596 4.831 . 0 0 "[ . 1 . 2]" 1
283 1 21 ALA HA 1 24 LEU H 4.000 . 4.750 3.489 3.348 3.876 . 0 0 "[ . 1 . 2]" 1
284 1 21 ALA HA 1 24 LEU HG 4.000 . 4.750 4.697 3.965 4.772 0.022 14 0 "[ . 1 . 2]" 1
285 1 21 ALA HA 1 24 LEU QB 4.000 . 4.750 2.326 2.048 2.637 . 0 0 "[ . 1 . 2]" 1
286 1 21 ALA HA 1 24 LEU QD 4.000 . 4.750 2.832 2.620 4.071 . 0 0 "[ . 1 . 2]" 1
287 1 21 ALA MB 1 24 LEU QD 5.000 . 6.000 3.679 3.306 4.786 . 0 0 "[ . 1 . 2]" 1
288 1 22 HIS HA 1 25 ARG QB 4.000 . 4.750 3.018 2.474 3.314 . 0 0 "[ . 1 . 2]" 1
289 1 23 GLN H 1 26 ARG H 5.000 . 6.000 4.866 4.652 4.976 . 0 0 "[ . 1 . 2]" 1
290 1 24 LEU H 1 27 TYR HB3 5.000 . 6.000 5.035 4.621 5.294 . 0 0 "[ . 1 . 2]" 1
291 1 24 LEU H 1 27 TYR HB2 5.000 . 6.000 5.361 4.906 5.969 . 0 0 "[ . 1 . 2]" 1
292 1 24 LEU HA 1 27 TYR H 4.000 . 4.750 3.448 3.213 3.781 . 0 0 "[ . 1 . 2]" 1
293 1 24 LEU HA 1 27 TYR HB3 4.000 . 4.750 2.626 2.274 3.182 . 0 0 "[ . 1 . 2]" 1
294 1 24 LEU HA 1 27 TYR HB2 4.000 . 4.750 3.398 2.728 4.390 . 0 0 "[ . 1 . 2]" 1
295 1 24 LEU HA 1 27 TYR QD 5.000 . 6.000 3.963 3.028 4.634 . 0 0 "[ . 1 . 2]" 1
296 1 24 LEU HG 1 27 TYR QD 5.000 . 6.000 4.581 3.293 5.292 . 0 0 "[ . 1 . 2]" 1
297 1 24 LEU QB 1 27 TYR QD 5.000 . 6.000 5.373 4.561 6.000 0.000 18 0 "[ . 1 . 2]" 1
298 1 24 LEU QD 1 27 TYR H 5.000 . 6.000 4.509 4.028 4.914 . 0 0 "[ . 1 . 2]" 1
299 1 24 LEU QD 1 27 TYR HB3 5.000 . 6.000 3.502 2.702 4.381 . 0 0 "[ . 1 . 2]" 1
300 1 24 LEU QD 1 27 TYR HB2 5.000 . 6.000 4.572 3.643 5.617 . 0 0 "[ . 1 . 2]" 1
301 1 24 LEU QD 1 27 TYR QD 5.000 . 6.000 3.625 2.021 4.459 . 0 0 "[ . 1 . 2]" 1
302 1 25 ARG HA 1 28 ILE H 4.000 . 4.750 3.687 3.536 4.060 . 0 0 "[ . 1 . 2]" 1
303 1 25 ARG HA 1 28 ILE MG 5.000 . 6.000 3.324 2.355 5.655 . 0 0 "[ . 1 . 2]" 1
304 1 25 ARG HA 1 28 ILE MD 4.000 . 4.750 4.459 2.258 4.765 0.015 19 0 "[ . 1 . 2]" 1
305 1 25 ARG HA 1 28 ILE QG 5.000 . 6.000 4.521 2.448 5.213 . 0 0 "[ . 1 . 2]" 1
306 1 26 ARG HA 1 29 ASN H 4.000 . 4.750 3.626 3.286 3.843 . 0 0 "[ . 1 . 2]" 1
307 1 26 ARG HA 1 29 ASN QB 4.000 . 4.750 2.636 1.970 3.016 . 0 0 "[ . 1 . 2]" 1
308 1 27 TYR QD 1 30 MET ME 5.000 . 6.000 4.129 2.194 5.299 . 0 0 "[ . 1 . 2]" 1
309 1 27 TYR QE 1 30 MET ME 5.000 . 6.000 5.012 3.102 5.949 . 0 0 "[ . 1 . 2]" 1
310 1 28 ILE HA 1 31 LEU H 4.000 . 4.750 3.655 3.215 4.071 . 0 0 "[ . 1 . 2]" 1
311 1 28 ILE HA 1 31 LEU HG 4.000 . 4.750 3.647 1.968 4.754 0.004 3 0 "[ . 1 . 2]" 1
312 1 28 ILE HA 1 31 LEU QB 4.000 . 4.750 3.705 2.546 4.702 . 0 0 "[ . 1 . 2]" 1
313 1 28 ILE HA 1 31 LEU QD 4.000 . 4.750 2.800 1.816 4.196 . 0 0 "[ . 1 . 2]" 1
314 1 28 ILE HB 1 31 LEU QD 5.000 . 6.000 4.780 3.670 6.013 0.013 9 0 "[ . 1 . 2]" 1
315 1 28 ILE MG 1 31 LEU H 5.000 . 6.000 5.023 4.641 5.472 . 0 0 "[ . 1 . 2]" 1
316 1 28 ILE MG 1 31 LEU QD 5.000 . 6.000 4.309 2.145 5.775 . 0 0 "[ . 1 . 2]" 1
317 1 28 ILE MD 1 31 LEU H 5.000 . 6.000 5.735 5.055 6.008 0.008 19 0 "[ . 1 . 2]" 1
318 1 28 ILE MD 1 31 LEU QD 5.000 . 6.000 3.621 2.526 5.074 . 0 0 "[ . 1 . 2]" 1
319 1 28 ILE QG 1 31 LEU QD 5.000 . 6.000 3.788 2.228 5.668 . 0 0 "[ . 1 . 2]" 1
320 1 7 TYR QD 1 11 ASN HA 5.000 . 6.000 4.607 4.272 5.029 . 0 0 "[ . 1 . 2]" 1
321 1 8 PRO HB3 1 12 ALA MB 4.000 . 4.750 3.451 2.629 3.850 . 0 0 "[ . 1 . 2]" 1
322 1 8 PRO HB2 1 12 ALA MB 4.000 . 4.750 2.061 1.786 2.444 0.014 5 0 "[ . 1 . 2]" 1
323 1 8 PRO HG3 1 12 ALA MB 4.000 . 4.750 3.338 2.521 3.993 . 0 0 "[ . 1 . 2]" 1
324 1 8 PRO HG2 1 12 ALA MB 4.000 . 4.750 2.277 1.939 2.763 . 0 0 "[ . 1 . 2]" 1
325 1 8 PRO HD3 1 12 ALA MB 5.000 . 6.000 4.686 4.300 4.829 . 0 0 "[ . 1 . 2]" 1
326 1 8 PRO HD2 1 12 ALA MB 4.000 . 4.750 4.034 3.611 4.445 . 0 0 "[ . 1 . 2]" 1
327 1 12 ALA MB 1 16 GLN H 5.000 . 6.000 3.736 3.405 4.069 . 0 0 "[ . 1 . 2]" 1
328 1 12 ALA MB 1 16 GLN HA 5.000 . 6.000 4.212 3.896 4.514 . 0 0 "[ . 1 . 2]" 1
329 1 12 ALA MB 1 16 GLN QE 5.000 . 6.000 3.718 2.202 5.152 . 0 0 "[ . 1 . 2]" 1
330 1 14 PRO HA 1 18 HIS HD2 5.000 . 6.000 4.212 2.576 6.004 0.004 17 0 "[ . 1 . 2]" 1
331 1 14 PRO QB 1 18 HIS HD2 5.000 . 6.000 4.301 2.614 5.559 . 0 0 "[ . 1 . 2]" 1
332 1 16 GLN HA 1 20 TYR H 5.000 . 6.000 4.116 3.722 4.332 . 0 0 "[ . 1 . 2]" 1
333 1 17 MET HA 1 21 ALA H 5.000 . 6.000 3.755 3.333 4.134 . 0 0 "[ . 1 . 2]" 1
334 1 18 HIS HA 1 22 HIS H 5.000 . 6.000 3.840 3.662 4.116 . 0 0 "[ . 1 . 2]" 1
335 1 20 TYR QD 1 24 LEU H 5.000 . 6.000 4.428 3.353 4.948 . 0 0 "[ . 1 . 2]" 1
336 1 20 TYR QD 1 24 LEU HG 5.000 . 6.000 5.437 3.991 6.004 0.004 8 0 "[ . 1 . 2]" 1
337 1 20 TYR QD 1 24 LEU QB 5.000 . 6.000 3.712 3.119 4.444 . 0 0 "[ . 1 . 2]" 1
338 1 20 TYR QD 1 24 LEU QD 5.000 . 6.000 3.564 3.217 3.905 . 0 0 "[ . 1 . 2]" 1
339 1 20 TYR QE 1 24 LEU H 5.000 . 6.000 5.028 3.992 5.486 . 0 0 "[ . 1 . 2]" 1
340 1 20 TYR QE 1 24 LEU HG 4.000 . 4.750 4.230 2.989 4.767 0.017 10 0 "[ . 1 . 2]" 1
341 1 20 TYR QE 1 24 LEU QB 4.000 . 4.750 3.418 2.117 4.300 . 0 0 "[ . 1 . 2]" 1
342 1 20 TYR QE 1 24 LEU QD 4.000 . 4.750 2.415 2.031 2.773 . 0 0 "[ . 1 . 2]" 1
343 1 22 HIS HA 1 26 ARG H 5.000 . 6.000 4.311 4.076 4.395 . 0 0 "[ . 1 . 2]" 1
344 1 24 LEU HA 1 28 ILE H 4.000 . 4.750 4.132 3.760 4.305 . 0 0 "[ . 1 . 2]" 1
345 1 24 LEU HG 1 28 ILE MD 5.000 . 6.000 4.059 2.117 5.192 . 0 0 "[ . 1 . 2]" 1
346 1 24 LEU QB 1 28 ILE MD 5.000 . 6.000 4.975 2.774 5.629 . 0 0 "[ . 1 . 2]" 1
347 1 24 LEU QD 1 28 ILE HA 5.000 . 6.000 5.185 4.249 5.871 . 0 0 "[ . 1 . 2]" 1
348 1 24 LEU QD 1 28 ILE MG 5.000 . 6.000 4.045 3.263 5.172 . 0 0 "[ . 1 . 2]" 1
349 1 24 LEU QD 1 28 ILE MD 5.000 . 6.000 2.938 1.827 4.095 . 0 0 "[ . 1 . 2]" 1
350 1 26 ARG QG 1 30 MET QG 5.000 . 6.000 4.640 2.398 5.474 . 0 0 "[ . 1 . 2]" 1
351 1 27 TYR QD 1 31 LEU QB 5.000 . 6.000 3.949 3.301 4.363 . 0 0 "[ . 1 . 2]" 1
352 1 27 TYR QD 1 31 LEU QD 5.000 . 6.000 2.901 2.353 3.459 . 0 0 "[ . 1 . 2]" 1
353 1 27 TYR QE 1 31 LEU QB 3.000 . 3.500 3.484 3.334 3.519 0.019 12 0 "[ . 1 . 2]" 1
354 1 27 TYR QE 1 31 LEU QD 4.000 . 4.750 2.300 1.908 2.601 . 0 0 "[ . 1 . 2]" 1
355 1 2 PRO QB 1 27 TYR QD 5.000 . 6.000 3.935 2.713 6.005 0.005 12 0 "[ . 1 . 2]" 1
356 1 2 PRO QG 1 27 TYR QD 4.000 . 4.750 4.135 2.254 4.756 0.006 19 0 "[ . 1 . 2]" 1
357 1 2 PRO QG 1 27 TYR QE 3.000 . 3.500 2.725 1.973 3.564 0.064 1 0 "[ . 1 . 2]" 1
358 1 2 PRO QG 1 31 LEU QD 5.000 . 6.000 3.364 1.836 5.122 . 0 0 "[ . 1 . 2]" 1
359 1 2 PRO QD 1 31 LEU QD 5.000 . 6.000 4.048 2.202 6.010 0.010 1 0 "[ . 1 . 2]" 1
360 1 3 LEU H 1 27 TYR QE 5.000 . 6.000 3.114 2.000 4.914 . 0 0 "[ . 1 . 2]" 1
361 1 3 LEU QB 1 30 MET QG 5.000 . 6.000 5.842 4.999 6.036 0.036 1 0 "[ . 1 . 2]" 1
362 1 4 GLU H 1 27 TYR QE 5.000 . 6.000 2.987 1.993 4.669 . 0 0 "[ . 1 . 2]" 1
363 1 4 GLU HA 1 27 TYR QD 3.000 . 3.500 3.339 2.869 3.540 0.040 1 0 "[ . 1 . 2]" 1
364 1 4 GLU HA 1 27 TYR QE 4.000 . 4.750 3.310 2.770 4.091 . 0 0 "[ . 1 . 2]" 1
365 1 4 GLU QG 1 27 TYR QD 4.000 . 4.750 4.035 2.877 4.752 0.002 3 0 "[ . 1 . 2]" 1
366 1 4 GLU QG 1 31 LEU QD 5.000 . 6.000 4.751 3.942 5.822 . 0 0 "[ . 1 . 2]" 1
367 1 5 PRO QB 1 20 TYR QB 5.000 . 6.000 3.937 3.182 4.247 . 0 0 "[ . 1 . 2]" 1
368 1 5 PRO QB 1 20 TYR QD 3.000 . 3.500 1.980 1.790 2.583 0.010 14 0 "[ . 1 . 2]" 1
369 1 5 PRO QB 1 20 TYR QE 3.000 . 3.500 2.379 1.856 3.496 . 0 0 "[ . 1 . 2]" 1
370 1 5 PRO QG 1 20 TYR QD 4.000 . 4.750 2.817 2.074 3.548 . 0 0 "[ . 1 . 2]" 1
371 1 5 PRO QG 1 20 TYR QE 3.000 . 3.500 2.454 1.795 3.522 0.022 6 0 "[ . 1 . 2]" 1
372 1 5 PRO QD 1 20 TYR QE 3.000 . 3.500 3.417 2.952 3.530 0.030 12 0 "[ . 1 . 2]" 1
373 1 5 PRO QG 1 23 GLN QG 5.000 . 6.000 4.271 3.395 4.919 . 0 0 "[ . 1 . 2]" 1
374 1 5 PRO QB 1 24 LEU H 4.000 . 4.750 4.727 4.482 4.772 0.022 14 0 "[ . 1 . 2]" 1
375 1 5 PRO QB 1 24 LEU QB 4.000 . 4.750 4.284 3.602 4.762 0.012 6 0 "[ . 1 . 2]" 1
376 1 5 PRO QB 1 24 LEU QD 5.000 . 6.000 4.041 3.070 4.986 . 0 0 "[ . 1 . 2]" 1
377 1 5 PRO QG 1 24 LEU H 5.000 . 6.000 3.370 3.006 3.652 . 0 0 "[ . 1 . 2]" 1
378 1 5 PRO QG 1 24 LEU HA 3.000 . 3.500 2.844 2.462 3.502 0.002 9 0 "[ . 1 . 2]" 1
379 1 5 PRO QG 1 24 LEU QB 4.000 . 4.750 3.066 2.100 4.035 . 0 0 "[ . 1 . 2]" 1
380 1 5 PRO QG 1 24 LEU QD 4.000 . 4.750 3.041 1.856 4.519 . 0 0 "[ . 1 . 2]" 1
381 1 5 PRO QD 1 24 LEU QD 5.000 . 6.000 3.081 1.884 4.424 . 0 0 "[ . 1 . 2]" 1
382 1 5 PRO QG 1 27 TYR QD 4.000 . 4.750 4.533 4.064 4.765 0.015 14 0 "[ . 1 . 2]" 1
383 1 5 PRO QD 1 27 TYR QD 4.000 . 4.750 3.144 2.622 3.566 . 0 0 "[ . 1 . 2]" 1
384 1 5 PRO QD 1 27 TYR QE 4.000 . 4.750 4.144 3.715 4.786 0.036 1 0 "[ . 1 . 2]" 1
385 1 6 GLU H 1 20 TYR QB 5.000 . 6.000 4.973 4.245 6.016 0.016 14 0 "[ . 1 . 2]" 1
386 1 6 GLU H 1 20 TYR QD 5.000 . 6.000 3.286 2.333 4.150 . 0 0 "[ . 1 . 2]" 1
387 1 6 GLU H 1 20 TYR QE 4.000 . 4.750 2.908 2.292 3.871 . 0 0 "[ . 1 . 2]" 1
388 1 6 GLU HA 1 20 TYR QE 4.000 . 4.750 3.125 2.695 4.267 . 0 0 "[ . 1 . 2]" 1
389 1 7 TYR HA 1 12 ALA MB 5.000 . 6.000 6.009 5.858 6.046 0.046 5 0 "[ . 1 . 2]" 1
390 1 7 TYR QD 1 12 ALA MB 5.000 . 6.000 5.164 4.856 5.751 . 0 0 "[ . 1 . 2]" 1
391 1 7 TYR QD 1 17 MET ME 5.000 . 6.000 4.592 3.422 5.907 . 0 0 "[ . 1 . 2]" 1
392 1 7 TYR QE 1 17 MET ME 5.000 . 6.000 3.064 2.077 4.401 . 0 0 "[ . 1 . 2]" 1
393 1 7 TYR H 1 20 TYR QB 5.000 . 6.000 5.508 4.235 5.813 . 0 0 "[ . 1 . 2]" 1
394 1 7 TYR H 1 20 TYR QD 5.000 . 6.000 4.655 3.298 5.007 . 0 0 "[ . 1 . 2]" 1
395 1 7 TYR H 1 20 TYR QE 4.000 . 4.750 3.692 2.646 4.751 0.001 8 0 "[ . 1 . 2]" 1
396 1 7 TYR HA 1 20 TYR QD 4.000 . 4.750 3.015 2.703 3.238 . 0 0 "[ . 1 . 2]" 1
397 1 7 TYR HA 1 20 TYR QE 3.000 . 3.500 2.857 2.584 3.017 . 0 0 "[ . 1 . 2]" 1
398 1 7 TYR HB3 1 20 TYR QE 4.000 . 4.750 4.730 4.510 4.819 0.069 14 0 "[ . 1 . 2]" 1
399 1 7 TYR HB2 1 20 TYR QE 4.000 . 4.750 3.430 3.081 3.682 . 0 0 "[ . 1 . 2]" 1
400 1 7 TYR QD 1 20 TYR QB 5.000 . 6.000 4.776 4.320 4.950 . 0 0 "[ . 1 . 2]" 1
401 1 7 TYR QD 1 20 TYR QD 3.000 . 3.500 3.136 2.618 3.526 0.026 14 0 "[ . 1 . 2]" 1
402 1 7 TYR QD 1 21 ALA MB 5.000 . 6.000 5.118 4.878 5.343 . 0 0 "[ . 1 . 2]" 1
403 1 7 TYR QE 1 21 ALA MB 4.000 . 4.750 4.767 4.752 4.785 0.035 8 0 "[ . 1 . 2]" 1
404 1 7 TYR QD 1 24 LEU QD 5.000 . 6.000 4.322 3.571 5.550 . 0 0 "[ . 1 . 2]" 1
405 1 8 PRO HB3 1 17 MET HA 5.000 . 6.000 4.519 3.907 5.252 . 0 0 "[ . 1 . 2]" 1
406 1 8 PRO HG3 1 17 MET HA 4.000 . 4.750 2.364 1.957 3.053 . 0 0 "[ . 1 . 2]" 1
407 1 8 PRO HG2 1 17 MET HA 5.000 . 6.000 2.741 2.100 3.415 . 0 0 "[ . 1 . 2]" 1
408 1 8 PRO HD3 1 17 MET HA 5.000 . 6.000 3.813 3.353 4.186 . 0 0 "[ . 1 . 2]" 1
409 1 8 PRO HB3 1 20 TYR H 4.000 . 4.750 4.738 4.608 4.800 0.050 5 0 "[ . 1 . 2]" 1
410 1 8 PRO HB3 1 20 TYR HA 5.000 . 6.000 5.618 5.265 5.895 . 0 0 "[ . 1 . 2]" 1
411 1 8 PRO HB3 1 20 TYR QB 4.000 . 4.750 3.210 3.012 3.539 . 0 0 "[ . 1 . 2]" 1
412 1 8 PRO HB3 1 20 TYR QD 5.000 . 6.000 4.735 4.610 5.166 . 0 0 "[ . 1 . 2]" 1
413 1 8 PRO HB2 1 20 TYR QB 4.000 . 4.750 4.396 4.164 4.724 . 0 0 "[ . 1 . 2]" 1
414 1 8 PRO HG3 1 20 TYR QD 5.000 . 6.000 3.352 3.115 3.426 . 0 0 "[ . 1 . 2]" 1
415 1 8 PRO HD3 1 20 TYR H 4.000 . 4.750 4.737 4.575 4.776 0.026 14 0 "[ . 1 . 2]" 1
416 1 8 PRO HD3 1 20 TYR QD 4.000 . 4.750 2.259 1.954 2.608 . 0 0 "[ . 1 . 2]" 1
417 1 8 PRO HD3 1 20 TYR QE 3.000 . 3.500 3.550 3.537 3.559 0.059 3 0 "[ . 1 . 2]" 1
418 1 8 PRO HD2 1 20 TYR H 5.000 . 6.000 5.982 5.836 6.041 0.041 15 0 "[ . 1 . 2]" 1
419 1 8 PRO HD2 1 20 TYR QB 4.000 . 4.750 3.780 3.674 3.944 . 0 0 "[ . 1 . 2]" 1
420 1 8 PRO HD2 1 20 TYR QD 4.000 . 4.750 3.163 2.839 3.481 . 0 0 "[ . 1 . 2]" 1
421 1 8 PRO HD2 1 20 TYR QE 5.000 . 6.000 4.011 3.702 4.532 . 0 0 "[ . 1 . 2]" 1
422 1 12 ALA H 1 17 MET ME 5.000 . 6.000 5.733 4.347 6.020 0.020 3 0 "[ . 1 . 2]" 1
423 1 12 ALA MB 1 17 MET H 5.000 . 6.000 3.041 2.529 3.495 . 0 0 "[ . 1 . 2]" 1
424 1 12 ALA MB 1 17 MET HA 5.000 . 6.000 3.643 2.783 4.251 . 0 0 "[ . 1 . 2]" 1
425 1 12 ALA MB 1 17 MET ME 5.000 . 6.000 5.219 4.146 5.593 . 0 0 "[ . 1 . 2]" 1
426 1 12 ALA MB 1 17 MET QB 5.000 . 6.000 3.574 2.974 4.324 . 0 0 "[ . 1 . 2]" 1
427 1 12 ALA MB 1 17 MET QG 5.000 . 6.000 3.563 2.524 4.634 . 0 0 "[ . 1 . 2]" 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 28
_Distance_constraint_stats_list.Viol_count 170
_Distance_constraint_stats_list.Viol_total 35.936
_Distance_constraint_stats_list.Viol_max 0.038
_Distance_constraint_stats_list.Viol_rms 0.0067
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0106
_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 14 PRO 0.095 0.029 3 0 "[ . 1 . 2]"
1 15 GLU 0.117 0.013 9 0 "[ . 1 . 2]"
1 16 GLN 0.244 0.038 5 0 "[ . 1 . 2]"
1 17 MET 0.048 0.014 10 0 "[ . 1 . 2]"
1 18 HIS 0.116 0.029 3 0 "[ . 1 . 2]"
1 19 GLN 0.311 0.022 10 0 "[ . 1 . 2]"
1 20 TYR 0.480 0.038 5 0 "[ . 1 . 2]"
1 21 ALA 0.164 0.017 19 0 "[ . 1 . 2]"
1 22 HIS 0.345 0.029 14 0 "[ . 1 . 2]"
1 23 GLN 0.232 0.022 10 0 "[ . 1 . 2]"
1 24 LEU 0.379 0.026 13 0 "[ . 1 . 2]"
1 25 ARG 0.238 0.027 10 0 "[ . 1 . 2]"
1 26 ARG 0.365 0.029 14 0 "[ . 1 . 2]"
1 27 TYR 0.096 0.038 1 0 "[ . 1 . 2]"
1 28 ILE 0.144 0.026 13 0 "[ . 1 . 2]"
1 29 ASN 0.121 0.027 10 0 "[ . 1 . 2]"
1 30 MET 0.040 0.006 18 0 "[ . 1 . 2]"
1 31 LEU 0.059 0.038 1 0 "[ . 1 . 2]"
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 27 TYR O 1 31 LEU H 1.950 . 2.100 2.011 1.818 2.138 0.038 1 0 "[ . 1 . 2]" 2
2 1 27 TYR O 1 31 LEU N 2.900 2.700 3.100 2.923 2.785 3.039 . 0 0 "[ . 1 . 2]" 2
3 1 26 ARG O 1 30 MET H 1.950 . 2.100 2.061 1.828 2.106 0.006 18 0 "[ . 1 . 2]" 2
4 1 26 ARG O 1 30 MET N 2.900 2.700 3.100 2.824 2.699 2.959 0.001 1 0 "[ . 1 . 2]" 2
5 1 25 ARG O 1 29 ASN H 1.950 . 2.100 2.071 1.845 2.127 0.027 10 0 "[ . 1 . 2]" 2
6 1 25 ARG O 1 29 ASN N 2.900 2.700 3.100 2.980 2.706 3.089 . 0 0 "[ . 1 . 2]" 2
7 1 24 LEU O 1 28 ILE H 1.950 . 2.100 2.049 1.801 2.126 0.026 13 0 "[ . 1 . 2]" 2
8 1 24 LEU O 1 28 ILE N 2.900 2.700 3.100 3.010 2.770 3.076 . 0 0 "[ . 1 . 2]" 2
9 1 23 GLN O 1 27 TYR H 1.950 . 2.100 1.987 1.820 2.106 0.006 5 0 "[ . 1 . 2]" 2
10 1 23 GLN O 1 27 TYR N 2.900 2.700 3.100 2.802 2.679 2.972 0.021 14 0 "[ . 1 . 2]" 2
11 1 22 HIS O 1 26 ARG H 1.950 . 2.100 2.108 1.945 2.129 0.029 14 0 "[ . 1 . 2]" 2
12 1 22 HIS O 1 26 ARG N 2.900 2.700 3.100 3.064 2.840 3.104 0.004 14 0 "[ . 1 . 2]" 2
13 1 21 ALA O 1 25 ARG H 1.950 . 2.100 2.086 1.939 2.117 0.017 19 0 "[ . 1 . 2]" 2
14 1 21 ALA O 1 25 ARG N 2.900 2.700 3.100 3.016 2.847 3.090 . 0 0 "[ . 1 . 2]" 2
15 1 20 TYR O 1 24 LEU H 1.950 . 2.100 1.831 1.775 2.034 0.025 16 0 "[ . 1 . 2]" 2
16 1 20 TYR O 1 24 LEU N 2.900 2.700 3.100 2.749 2.676 2.943 0.024 3 0 "[ . 1 . 2]" 2
17 1 19 GLN O 1 23 GLN H 1.950 . 2.100 2.101 1.979 2.122 0.022 10 0 "[ . 1 . 2]" 2
18 1 19 GLN O 1 23 GLN N 2.900 2.700 3.100 3.064 2.943 3.098 . 0 0 "[ . 1 . 2]" 2
19 1 18 HIS O 1 22 HIS H 1.950 . 2.100 2.018 1.913 2.105 0.005 9 0 "[ . 1 . 2]" 2
20 1 18 HIS O 1 22 HIS N 2.900 2.700 3.100 2.786 2.696 2.891 0.004 5 0 "[ . 1 . 2]" 2
21 1 17 MET O 1 21 ALA H 1.950 . 2.100 2.004 1.795 2.111 0.011 5 0 "[ . 1 . 2]" 2
22 1 17 MET O 1 21 ALA N 2.900 2.700 3.100 2.906 2.686 3.077 0.014 10 0 "[ . 1 . 2]" 2
23 1 16 GLN O 1 20 TYR H 1.950 . 2.100 2.098 1.981 2.138 0.038 5 0 "[ . 1 . 2]" 2
24 1 16 GLN O 1 20 TYR N 2.900 2.700 3.100 3.064 2.939 3.093 . 0 0 "[ . 1 . 2]" 2
25 1 15 GLU O 1 19 GLN H 1.950 . 2.100 2.080 1.834 2.113 0.013 9 0 "[ . 1 . 2]" 2
26 1 15 GLU O 1 19 GLN N 2.900 2.700 3.100 2.979 2.803 3.054 . 0 0 "[ . 1 . 2]" 2
27 1 14 PRO O 1 18 HIS H 1.950 . 2.100 2.057 1.836 2.129 0.029 3 0 "[ . 1 . 2]" 2
28 1 14 PRO O 1 18 HIS N 2.900 2.700 3.100 2.916 2.750 3.010 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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