NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481424 |
1cir   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cir
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 408
_Distance_constraint_stats_list.Viol_count 497
_Distance_constraint_stats_list.Viol_total 1104.846
_Distance_constraint_stats_list.Viol_max 3.767
_Distance_constraint_stats_list.Viol_rms 0.0682
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0068
_Distance_constraint_stats_list.Viol_average_violations_only 0.1112
_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 0.293 0.142 5 0 "[ . 1 . 2]"
1 2 LYS 0.293 0.142 5 0 "[ . 1 . 2]"
1 3 THR 6.754 1.081 20 6 "[* * . *1 * -+]"
1 4 GLU 10.362 1.081 20 7 "[* * . *1 *- *+]"
1 5 TRP 5.626 0.170 13 0 "[ . 1 . 2]"
1 6 PRO 4.436 0.154 9 0 "[ . 1 . 2]"
1 7 GLU 2.803 0.154 9 0 "[ . 1 . 2]"
1 8 LEU 1.946 0.135 3 0 "[ . 1 . 2]"
1 9 VAL 2.204 0.135 3 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 1.479 0.729 3 1 "[ + . 1 . 2]"
1 12 SER 9.444 3.767 3 1 "[ + . 1 . 2]"
1 13 VAL 0.759 0.114 3 0 "[ . 1 . 2]"
1 14 GLU 0.254 0.053 9 0 "[ . 1 . 2]"
1 15 GLU 0.254 0.053 9 0 "[ . 1 . 2]"
1 16 ALA 0.205 0.111 3 0 "[ . 1 . 2]"
1 17 LYS 0.033 0.018 19 0 "[ . 1 . 2]"
1 18 LYS 0.382 0.076 3 0 "[ . 1 . 2]"
1 19 VAL 0.556 0.076 3 0 "[ . 1 . 2]"
1 20 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 2.077 0.216 3 0 "[ . 1 . 2]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LYS 1.134 0.188 15 0 "[ . 1 . 2]"
1 25 PRO 1.134 0.188 15 0 "[ . 1 . 2]"
1 26 GLU 2.077 0.216 3 0 "[ . 1 . 2]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ILE 1.698 0.183 11 0 "[ . 1 . 2]"
1 31 VAL 1.750 0.183 11 0 "[ . 1 . 2]"
1 32 LEU 7.694 0.279 18 0 "[ . 1 . 2]"
1 33 PRO 1.276 0.188 17 0 "[ . 1 . 2]"
1 34 VAL 2.028 0.279 18 0 "[ . 1 . 2]"
1 35 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 THR 0.523 0.218 8 0 "[ . 1 . 2]"
1 37 ILE 0.523 0.218 8 0 "[ . 1 . 2]"
1 38 VAL 0.024 0.024 3 0 "[ . 1 . 2]"
1 39 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 1 GLU 1.100 0.233 15 0 "[ . 1 . 2]"
2 2 TYR 1.100 0.233 15 0 "[ . 1 . 2]"
2 3 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 4 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 6 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 7 VAL 2.099 0.170 13 0 "[ . 1 . 2]"
2 8 ARG 0.570 0.143 10 0 "[ . 1 . 2]"
2 9 LEU 0.114 0.037 9 0 "[ . 1 . 2]"
2 10 PHE 6.144 0.225 1 0 "[ . 1 . 2]"
2 11 VAL 0.428 0.085 11 0 "[ . 1 . 2]"
2 12 ASP 2.617 0.205 5 0 "[ . 1 . 2]"
2 13 LYS 0.504 0.061 7 0 "[ . 1 . 2]"
2 14 LEU 0.129 0.061 7 0 "[ . 1 . 2]"
2 15 ASP 0.068 0.033 14 0 "[ . 1 . 2]"
2 16 ASN 13.461 3.767 3 1 "[ + . 1 . 2]"
2 17 ILE 4.003 0.729 3 1 "[ + . 1 . 2]"
2 18 ALA 2.882 0.176 19 0 "[ . 1 . 2]"
2 19 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 20 VAL 0.066 0.042 9 0 "[ . 1 . 2]"
2 21 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 22 ARG 3.085 0.569 16 1 "[ . 1 .+ 2]"
2 23 VAL 1.114 0.231 1 0 "[ . 1 . 2]"
2 24 GLY 0.000 0.000 . 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 2 LYS HA 1 2 LYS QD 3.000 . 3.300 2.238 1.849 2.928 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS HA 1 2 LYS QE 4.000 . 5.000 3.671 2.040 4.493 . 0 0 "[ . 1 . 2]" 1
3 1 1 MET HA 1 2 LYS H 3.000 . 3.300 2.662 2.196 3.442 0.142 5 0 "[ . 1 . 2]" 1
4 1 1 MET QG 1 2 LYS H 4.000 . 5.000 4.168 3.107 4.643 . 0 0 "[ . 1 . 2]" 1
5 1 3 THR H 1 3 THR HA 3.000 . 3.300 2.973 2.952 2.996 . 0 0 "[ . 1 . 2]" 1
6 1 4 GLU HA 2 20 VAL MG1 4.000 . 5.500 3.720 3.412 3.961 . 0 0 "[ . 1 . 2]" 1
7 1 3 THR HB 1 4 GLU QB 4.000 . 5.000 5.208 4.554 6.081 1.081 20 6 "[* * . *1 * -+]" 1
8 1 2 LYS HA 1 4 GLU H 4.000 . 5.000 3.323 2.946 3.903 . 0 0 "[ . 1 . 2]" 1
9 1 3 THR HA 1 4 GLU H 4.000 . 5.000 3.361 2.936 3.572 . 0 0 "[ . 1 . 2]" 1
10 1 3 THR HG1 1 4 GLU H 4.000 . 5.500 3.447 2.007 4.061 . 0 0 "[ . 1 . 2]" 1
11 1 3 THR H 1 4 GLU H 3.000 . 3.300 2.266 1.853 3.020 . 0 0 "[ . 1 . 2]" 1
12 1 4 GLU H 1 4 GLU QG 4.000 . 5.000 2.856 1.890 3.743 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLU HB2 1 5 TRP HA 4.000 . 5.000 4.563 3.932 5.123 0.123 16 0 "[ . 1 . 2]" 1
14 1 5 TRP HA 1 5 TRP HD1 4.000 . 5.000 2.742 2.644 2.859 . 0 0 "[ . 1 . 2]" 1
15 1 5 TRP HA 1 6 PRO QG 4.000 . 5.000 4.394 4.244 4.475 . 0 0 "[ . 1 . 2]" 1
16 1 5 TRP HA 1 8 LEU QD 4.000 . 5.500 3.767 2.820 4.103 . 0 0 "[ . 1 . 2]" 1
17 1 2 LYS QD 1 5 TRP HD1 3.000 . 3.300 2.688 1.871 2.980 . 0 0 "[ . 1 . 2]" 1
18 1 2 LYS QG 1 5 TRP HD1 4.000 . 5.000 3.656 1.885 4.465 . 0 0 "[ . 1 . 2]" 1
19 2 1 GLU QB 2 2 TYR QD 4.000 . 5.000 3.362 1.980 4.429 . 0 0 "[ . 1 . 2]" 1
20 1 5 TRP HD1 1 8 LEU QB 4.000 . 5.000 3.564 3.118 4.227 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLU HA 1 5 TRP HE3 3.000 . 3.300 3.346 3.307 3.376 0.076 3 0 "[ . 1 . 2]" 1
22 1 5 TRP QB 1 5 TRP HE3 3.000 . 3.300 2.486 2.441 2.554 . 0 0 "[ . 1 . 2]" 1
23 1 5 TRP HE3 1 20 ILE MD 4.000 . 5.500 4.118 3.717 4.559 . 0 0 "[ . 1 . 2]" 1
24 1 5 TRP HE3 1 20 ILE QG 4.000 . 5.000 3.873 3.441 4.316 . 0 0 "[ . 1 . 2]" 1
25 1 5 TRP HE3 2 7 VAL MG1 4.000 . 5.500 3.652 3.245 4.068 . 0 0 "[ . 1 . 2]" 1
26 1 5 TRP HE3 2 20 VAL MG1 4.000 . 5.500 3.317 2.820 3.732 . 0 0 "[ . 1 . 2]" 1
27 1 5 TRP HE3 2 23 VAL HB 4.000 . 5.000 4.853 4.282 5.111 0.111 3 0 "[ . 1 . 2]" 1
28 1 3 THR HA 1 5 TRP HH2 4.000 . 5.000 3.718 3.057 4.201 . 0 0 "[ . 1 . 2]" 1
29 1 5 TRP HH2 2 7 VAL HB 4.000 . 5.000 5.097 4.997 5.170 0.170 13 0 "[ . 1 . 2]" 1
30 1 5 TRP HH2 2 7 VAL MG2 4.000 . 5.500 2.830 2.533 3.372 . 0 0 "[ . 1 . 2]" 1
31 1 5 TRP HH2 1 24 LYS QD 4.000 . 5.000 4.422 3.758 4.595 . 0 0 "[ . 1 . 2]" 1
32 1 5 TRP HH2 2 23 VAL HB 4.000 . 5.000 1.817 1.757 2.012 0.043 9 0 "[ . 1 . 2]" 1
33 1 5 TRP H 1 5 TRP HE3 4.000 . 5.000 4.106 3.224 4.552 . 0 0 "[ . 1 . 2]" 1
34 1 2 LYS QB 1 5 TRP HZ2 4.000 . 5.000 4.251 3.895 4.511 . 0 0 "[ . 1 . 2]" 1
35 1 5 TRP HZ2 1 20 ILE QG 4.000 . 5.000 3.306 2.868 3.598 . 0 0 "[ . 1 . 2]" 1
36 1 5 TRP HZ2 1 20 ILE MG 4.000 . 5.500 2.680 2.454 3.068 . 0 0 "[ . 1 . 2]" 1
37 1 3 THR HA 1 5 TRP HZ3 4.000 . 5.000 4.388 3.423 5.036 0.036 11 0 "[ . 1 . 2]" 1
38 1 4 GLU HA 1 5 TRP HZ3 4.000 . 5.000 4.348 4.209 4.530 . 0 0 "[ . 1 . 2]" 1
39 1 5 TRP HZ3 1 20 ILE MG 4.000 . 5.500 3.913 3.498 4.487 . 0 0 "[ . 1 . 2]" 1
40 1 5 TRP HZ3 2 7 VAL MG2 3.000 . 3.800 2.640 2.039 3.153 . 0 0 "[ . 1 . 2]" 1
41 1 5 TRP HZ3 2 21 PRO QB 4.000 . 5.000 3.359 2.679 4.042 . 0 0 "[ . 1 . 2]" 1
42 1 5 TRP HZ3 2 22 ARG QB 4.000 . 5.000 4.188 4.038 4.446 . 0 0 "[ . 1 . 2]" 1
43 1 5 TRP HZ3 2 23 VAL MG1 4.000 . 5.500 4.248 3.423 4.592 . 0 0 "[ . 1 . 2]" 1
44 1 5 TRP QB 1 8 LEU QB 4.000 . 5.000 1.888 1.721 2.183 0.079 16 0 "[ . 1 . 2]" 1
45 1 5 TRP QB 1 5 TRP HD1 3.000 . 3.300 2.737 2.673 2.802 . 0 0 "[ . 1 . 2]" 1
46 1 5 TRP QB 2 20 VAL MG1 3.000 . 3.800 2.343 1.758 2.794 0.042 9 0 "[ . 1 . 2]" 1
47 1 5 TRP HB3 1 6 PRO HA 4.000 . 5.000 5.082 5.012 5.122 0.122 6 0 "[ . 1 . 2]" 1
48 1 6 PRO QB 2 20 VAL QG 4.000 . 5.500 3.061 2.521 3.618 . 0 0 "[ . 1 . 2]" 1
49 1 5 TRP HA 1 6 PRO QD 3.000 . 3.300 2.496 2.352 2.589 . 0 0 "[ . 1 . 2]" 1
50 1 4 GLU QB 1 7 GLU H 4.000 . 5.000 4.688 4.624 4.720 . 0 0 "[ . 1 . 2]" 1
51 1 6 PRO HA 1 7 GLU H 3.000 . 3.300 3.440 3.434 3.454 0.154 9 0 "[ . 1 . 2]" 1
52 1 6 PRO QD 1 7 GLU H 4.000 . 5.000 2.204 2.050 2.366 . 0 0 "[ . 1 . 2]" 1
53 1 5 TRP QB 1 8 LEU HA 4.000 . 5.000 4.447 4.239 4.561 . 0 0 "[ . 1 . 2]" 1
54 1 7 GLU QB 1 8 LEU HA 4.000 . 4.300 3.913 3.865 3.961 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU HA 1 8 LEU QD 4.000 . 5.500 2.245 1.759 3.326 0.041 16 0 "[ . 1 . 2]" 1
56 1 8 LEU HA 1 8 LEU HG 4.000 . 5.000 3.121 2.612 4.210 . 0 0 "[ . 1 . 2]" 1
57 1 5 TRP QB 1 8 LEU QD 4.000 . 5.500 2.082 1.806 3.087 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU QD 1 20 ILE MD 4.000 . 6.000 2.341 1.862 3.267 . 0 0 "[ . 1 . 2]" 1
59 1 6 PRO HA 1 8 LEU H 4.000 . 5.000 3.552 3.461 3.704 . 0 0 "[ . 1 . 2]" 1
60 1 7 GLU QB 1 8 LEU H 4.000 . 5.000 3.115 2.873 3.250 . 0 0 "[ . 1 . 2]" 1
61 1 7 GLU H 1 8 LEU H 4.000 . 5.000 2.470 2.412 2.547 . 0 0 "[ . 1 . 2]" 1
62 1 8 LEU H 1 9 VAL QG 4.000 . 5.500 3.880 3.665 4.097 . 0 0 "[ . 1 . 2]" 1
63 1 7 GLU QB 1 9 VAL H 4.000 . 5.000 4.491 4.457 4.553 . 0 0 "[ . 1 . 2]" 1
64 1 8 LEU H 1 9 VAL H 4.000 . 5.000 2.478 2.407 2.551 . 0 0 "[ . 1 . 2]" 1
65 1 9 VAL H 1 9 VAL QG 3.000 . 3.800 2.367 2.231 2.522 . 0 0 "[ . 1 . 2]" 1
66 1 8 LEU HA 1 9 VAL HA 4.000 . 4.800 4.884 4.840 4.935 0.135 3 0 "[ . 1 . 2]" 1
67 1 9 VAL HA 1 9 VAL QG 3.000 . 3.800 2.081 1.974 2.148 . 0 0 "[ . 1 . 2]" 1
68 1 9 VAL QG 1 10 GLY QA . . 3.800 2.614 2.589 2.675 . 0 0 "[ . 1 . 2]" 1
69 1 9 VAL QG 2 20 VAL HA 4.000 . 5.500 3.777 3.374 4.105 . 0 0 "[ . 1 . 2]" 1
70 1 9 VAL HA 1 10 GLY H 3.000 . 3.300 2.279 2.173 2.314 . 0 0 "[ . 1 . 2]" 1
71 1 9 VAL QG 1 10 GLY H 4.000 . 5.500 2.122 2.034 2.252 . 0 0 "[ . 1 . 2]" 1
72 1 10 GLY H 2 17 ILE HB 4.000 . 5.000 3.373 3.175 3.625 . 0 0 "[ . 1 . 2]" 1
73 1 10 GLY H 2 17 ILE MG 4.000 . 5.500 3.880 3.508 4.212 . 0 0 "[ . 1 . 2]" 1
74 1 11 LYS HA 1 11 LYS HB2 3.000 . 3.300 2.717 2.644 2.858 . 0 0 "[ . 1 . 2]" 1
75 1 11 LYS HA 1 11 LYS QD 4.000 . 5.000 2.631 1.845 3.590 . 0 0 "[ . 1 . 2]" 1
76 1 10 GLY H 1 11 LYS H 4.000 . 5.000 2.820 2.736 3.430 . 0 0 "[ . 1 . 2]" 1
77 1 11 LYS H 1 11 LYS QG 4.000 . 5.000 4.082 3.715 4.300 . 0 0 "[ . 1 . 2]" 1
78 1 11 LYS H 1 11 LYS HB2 3.000 . 3.300 2.449 2.274 2.985 . 0 0 "[ . 1 . 2]" 1
79 1 11 LYS H 1 11 LYS HB3 4.000 . 5.000 2.996 2.851 3.342 . 0 0 "[ . 1 . 2]" 1
80 1 11 LYS H 2 17 ILE HB 3.000 . 3.300 2.483 2.142 4.029 0.729 3 1 "[ + . 1 . 2]" 1
81 1 12 SER HA 1 13 VAL HB 4.000 . 5.000 4.959 4.757 5.114 0.114 3 0 "[ . 1 . 2]" 1
82 1 12 SER HA 1 13 VAL QG 4.000 . 5.500 3.811 3.651 4.133 . 0 0 "[ . 1 . 2]" 1
83 1 12 SER HA 2 16 ASN QB 4.000 . 5.000 5.082 4.426 8.334 3.334 3 1 "[ + . 1 . 2]" 1
84 1 12 SER QB 1 15 GLU QB 4.000 . 5.000 4.117 3.030 4.311 . 0 0 "[ . 1 . 2]" 1
85 1 11 LYS HA 1 12 SER H 3.000 . 3.300 3.013 2.460 3.137 . 0 0 "[ . 1 . 2]" 1
86 1 11 LYS HB3 1 12 SER H 4.000 . 5.000 2.022 1.828 4.318 . 0 0 "[ . 1 . 2]" 1
87 1 11 LYS HB2 1 12 SER H 4.000 . 5.000 3.451 3.358 4.731 . 0 0 "[ . 1 . 2]" 1
88 1 12 SER H 1 12 SER QB 3.000 . 3.300 2.633 2.517 2.745 . 0 0 "[ . 1 . 2]" 1
89 1 13 VAL HA 2 17 ILE QG 4.000 . 5.000 3.470 2.739 3.779 . 0 0 "[ . 1 . 2]" 1
90 1 13 VAL HA 1 13 VAL HB 3.000 . 3.300 3.029 3.022 3.034 . 0 0 "[ . 1 . 2]" 1
91 1 13 VAL HB 1 14 GLU HA 4.000 . 5.000 4.286 4.149 4.419 . 0 0 "[ . 1 . 2]" 1
92 1 12 SER HA 1 13 VAL H 3.000 . 3.300 2.447 2.322 2.762 . 0 0 "[ . 1 . 2]" 1
93 1 12 SER QB 1 13 VAL H 4.000 . 5.000 2.639 2.114 3.877 . 0 0 "[ . 1 . 2]" 1
94 1 13 VAL H 1 13 VAL HA 3.000 . 3.300 2.808 2.774 2.915 . 0 0 "[ . 1 . 2]" 1
95 1 13 VAL H 1 13 VAL QG 3.000 . 3.800 2.132 1.894 2.343 . 0 0 "[ . 1 . 2]" 1
96 1 13 VAL H 1 16 ALA MB 4.000 . 5.500 3.992 3.833 4.161 . 0 0 "[ . 1 . 2]" 1
97 1 13 VAL H 2 16 ASN HA 4.000 . 5.000 4.845 4.389 5.077 0.077 3 0 "[ . 1 . 2]" 1
98 1 13 VAL QG 1 14 GLU HA 4.000 . 5.500 3.547 3.244 3.869 . 0 0 "[ . 1 . 2]" 1
99 1 14 GLU HA 1 18 LYS QB 4.000 . 5.000 3.853 3.566 4.373 . 0 0 "[ . 1 . 2]" 1
100 1 15 GLU QB 1 16 ALA MB 4.000 . 5.500 3.968 3.870 4.065 . 0 0 "[ . 1 . 2]" 1
101 1 14 GLU H 1 14 GLU HA 3.000 . 3.300 2.773 2.750 2.834 . 0 0 "[ . 1 . 2]" 1
102 1 14 GLU H 1 14 GLU QB 3.000 . 3.300 2.502 2.186 2.832 . 0 0 "[ . 1 . 2]" 1
103 1 14 GLU H 1 14 GLU QG 3.000 . 3.300 2.321 1.862 2.945 . 0 0 "[ . 1 . 2]" 1
104 1 15 GLU HA 1 18 LYS QB 4.000 . 5.000 2.057 1.865 2.191 . 0 0 "[ . 1 . 2]" 1
105 1 14 GLU H 1 15 GLU H 3.000 . 3.300 3.264 2.672 3.353 0.053 9 0 "[ . 1 . 2]" 1
106 1 15 GLU H 1 15 GLU HA 3.000 . 3.300 2.843 2.817 2.889 . 0 0 "[ . 1 . 2]" 1
107 1 15 GLU H 1 15 GLU QB 2.400 . 2.700 2.135 2.041 2.265 . 0 0 "[ . 1 . 2]" 1
108 1 15 GLU H 1 15 GLU QG 4.000 . 5.000 3.711 2.930 4.056 . 0 0 "[ . 1 . 2]" 1
109 1 5 TRP QB 1 16 ALA HA 4.000 . 5.000 4.535 4.464 4.603 . 0 0 "[ . 1 . 2]" 1
110 1 13 VAL HA 1 16 ALA HA 4.000 . 5.000 4.734 4.547 5.111 0.111 3 0 "[ . 1 . 2]" 1
111 1 16 ALA HA 1 19 VAL HB 4.000 . 5.000 4.418 3.995 4.878 . 0 0 "[ . 1 . 2]" 1
112 1 16 ALA HA 1 29 ILE MG 4.000 . 5.500 4.542 4.386 4.649 . 0 0 "[ . 1 . 2]" 1
113 1 13 VAL HA 1 16 ALA MB 3.000 . 3.800 1.893 1.739 2.301 0.061 19 0 "[ . 1 . 2]" 1
114 1 13 VAL HA 1 16 ALA H 4.000 . 5.000 3.297 3.103 3.428 . 0 0 "[ . 1 . 2]" 1
115 1 13 VAL QG 1 16 ALA H 4.000 . 5.500 4.084 3.959 4.133 . 0 0 "[ . 1 . 2]" 1
116 1 15 GLU QB 1 16 ALA H 3.000 . 3.300 2.763 2.590 2.871 . 0 0 "[ . 1 . 2]" 1
117 1 15 GLU QG 1 16 ALA H 4.000 . 5.000 4.321 3.812 4.511 . 0 0 "[ . 1 . 2]" 1
118 1 15 GLU H 1 16 ALA H 3.000 . 3.300 2.722 2.510 2.797 . 0 0 "[ . 1 . 2]" 1
119 1 16 ALA H 1 16 ALA HA 3.000 . 3.300 2.854 2.835 2.874 . 0 0 "[ . 1 . 2]" 1
120 1 16 ALA H 1 16 ALA MB 2.400 . 3.200 2.111 2.040 2.257 . 0 0 "[ . 1 . 2]" 1
121 1 16 ALA H 1 18 LYS QB 4.000 . 5.000 3.953 3.831 4.030 . 0 0 "[ . 1 . 2]" 1
122 1 16 ALA MB 1 17 LYS HA 4.000 . 5.500 3.658 3.574 3.805 . 0 0 "[ . 1 . 2]" 1
123 1 17 LYS HA 1 17 LYS QD 3.000 . 3.300 2.740 2.371 2.956 . 0 0 "[ . 1 . 2]" 1
124 1 17 LYS HA 1 17 LYS QG 3.000 . 3.300 2.210 2.006 2.673 . 0 0 "[ . 1 . 2]" 1
125 1 17 LYS HA 1 20 ILE MD 4.000 . 5.500 3.234 2.676 4.363 . 0 0 "[ . 1 . 2]" 1
126 1 17 LYS HA 1 29 ILE MD 4.000 . 5.500 4.100 3.704 4.414 . 0 0 "[ . 1 . 2]" 1
127 1 14 GLU HA 1 17 LYS QB 4.000 . 5.000 4.055 3.517 4.278 . 0 0 "[ . 1 . 2]" 1
128 1 16 ALA MB 1 17 LYS H 4.000 . 5.500 1.866 1.782 2.123 0.018 19 0 "[ . 1 . 2]" 1
129 1 17 LYS H 1 17 LYS QB 3.000 . 3.300 2.179 2.086 2.331 . 0 0 "[ . 1 . 2]" 1
130 1 17 LYS H 1 17 LYS QG 4.000 . 5.000 3.489 2.551 4.051 . 0 0 "[ . 1 . 2]" 1
131 1 17 LYS QB 1 18 LYS HA 4.000 . 5.000 3.899 3.752 4.215 . 0 0 "[ . 1 . 2]" 1
132 1 16 ALA HA 1 18 LYS H 4.000 . 5.000 4.228 4.011 4.537 . 0 0 "[ . 1 . 2]" 1
133 1 17 LYS QB 1 18 LYS H 3.000 . 3.300 2.737 2.578 2.901 . 0 0 "[ . 1 . 2]" 1
134 1 17 LYS H 1 18 LYS H 3.000 . 3.300 2.814 2.713 2.917 . 0 0 "[ . 1 . 2]" 1
135 1 18 LYS H 1 18 LYS HA 3.000 . 3.300 2.815 2.745 2.864 . 0 0 "[ . 1 . 2]" 1
136 1 18 LYS H 1 18 LYS QB 3.000 . 3.300 2.223 2.131 2.261 . 0 0 "[ . 1 . 2]" 1
137 1 15 GLU HA 1 19 VAL QG 3.000 . 3.800 2.876 2.833 2.907 . 0 0 "[ . 1 . 2]" 1
138 1 15 GLU QG 1 19 VAL QG 4.000 . 5.500 2.466 1.918 3.511 . 0 0 "[ . 1 . 2]" 1
139 1 19 VAL HA 1 19 VAL QG 3.000 . 3.800 2.020 1.923 2.095 . 0 0 "[ . 1 . 2]" 1
140 1 18 LYS H 1 19 VAL H 3.000 . 3.300 3.302 3.216 3.376 0.076 3 0 "[ . 1 . 2]" 1
141 1 19 VAL H 1 19 VAL HB 3.000 . 3.300 2.850 2.741 2.964 . 0 0 "[ . 1 . 2]" 1
142 1 19 VAL H 1 19 VAL QG 3.000 . 3.800 1.798 1.767 1.834 0.033 8 0 "[ . 1 . 2]" 1
143 1 5 TRP HD1 1 20 ILE HA 4.000 . 5.000 4.560 4.039 4.974 . 0 0 "[ . 1 . 2]" 1
144 1 19 VAL HB 1 20 ILE HA 4.000 . 5.000 3.964 3.861 4.058 . 0 0 "[ . 1 . 2]" 1
145 1 20 ILE HA 1 20 ILE MD 4.000 . 5.500 3.528 1.861 3.862 . 0 0 "[ . 1 . 2]" 1
146 1 20 ILE HA 1 20 ILE MG 3.000 . 3.800 2.375 2.258 2.474 . 0 0 "[ . 1 . 2]" 1
147 1 17 LYS HA 1 20 ILE HB 4.000 . 5.000 2.575 2.345 2.901 . 0 0 "[ . 1 . 2]" 1
148 1 5 TRP HH2 1 20 ILE QG 4.000 . 5.000 4.143 3.616 4.436 . 0 0 "[ . 1 . 2]" 1
149 1 5 TRP HZ3 1 20 ILE QG 4.000 . 5.000 4.374 3.869 4.511 . 0 0 "[ . 1 . 2]" 1
150 1 20 ILE QG 1 20 ILE MG 3.000 . 3.800 2.146 1.906 2.315 . 0 0 "[ . 1 . 2]" 1
151 1 19 VAL HB 1 20 ILE H 3.000 . 3.300 2.457 2.180 2.763 . 0 0 "[ . 1 . 2]" 1
152 1 19 VAL QG 1 20 ILE H 4.000 . 5.500 3.162 3.052 3.279 . 0 0 "[ . 1 . 2]" 1
153 1 19 VAL H 1 20 ILE H 3.000 . 3.300 2.775 2.612 3.021 . 0 0 "[ . 1 . 2]" 1
154 1 20 ILE H 1 20 ILE HB 2.400 . 2.700 2.535 2.401 2.648 . 0 0 "[ . 1 . 2]" 1
155 1 20 ILE H 1 20 ILE QG 3.000 . 3.300 2.259 1.866 3.109 . 0 0 "[ . 1 . 2]" 1
156 1 20 ILE H 1 20 ILE MG 4.000 . 5.500 3.774 3.744 3.808 . 0 0 "[ . 1 . 2]" 1
157 1 20 ILE H 1 29 ILE MG 4.000 . 5.500 4.538 4.245 4.622 . 0 0 "[ . 1 . 2]" 1
158 1 20 ILE HB 1 21 LEU H 3.000 . 3.300 2.423 2.154 2.821 . 0 0 "[ . 1 . 2]" 1
159 1 20 ILE H 1 21 LEU H 3.000 . 3.300 3.003 2.810 3.182 . 0 0 "[ . 1 . 2]" 1
160 1 21 LEU H 1 21 LEU HB3 3.000 . 3.300 2.651 2.406 2.961 . 0 0 "[ . 1 . 2]" 1
161 1 21 LEU H 1 21 LEU HB2 4.000 . 5.000 2.535 2.300 2.701 . 0 0 "[ . 1 . 2]" 1
162 1 21 LEU H 1 21 LEU HG 4.000 . 5.000 4.403 4.247 4.530 . 0 0 "[ . 1 . 2]" 1
163 1 21 LEU H 1 29 ILE MG 4.000 . 5.500 3.670 3.237 3.993 . 0 0 "[ . 1 . 2]" 1
164 1 21 LEU HB3 1 22 GLN HA 4.000 . 5.000 4.816 4.539 4.971 . 0 0 "[ . 1 . 2]" 1
165 1 21 LEU QD 1 22 GLN HA 4.000 . 5.500 3.652 2.982 4.038 . 0 0 "[ . 1 . 2]" 1
166 1 21 LEU HG 1 22 GLN HA 4.000 . 5.000 4.364 3.394 4.975 . 0 0 "[ . 1 . 2]" 1
167 1 22 GLN HA 1 26 GLU QG 4.000 . 5.000 4.021 3.517 4.355 . 0 0 "[ . 1 . 2]" 1
168 1 22 GLN HA 1 27 ALA MB 4.000 . 5.500 4.478 4.134 4.671 . 0 0 "[ . 1 . 2]" 1
169 1 22 GLN QG 1 25 PRO HA 4.000 . 5.000 4.444 4.157 4.508 . 0 0 "[ . 1 . 2]" 1
170 1 22 GLN QG 1 26 GLU HB3 3.000 . 3.300 3.023 2.975 3.105 . 0 0 "[ . 1 . 2]" 1
171 1 21 LEU HA 1 22 GLN H 4.000 . 5.000 3.552 3.510 3.600 . 0 0 "[ . 1 . 2]" 1
172 1 21 LEU H 1 22 GLN H 3.000 . 3.300 3.056 2.954 3.173 . 0 0 "[ . 1 . 2]" 1
173 1 22 GLN H 1 22 GLN QB 3.000 . 3.300 2.585 2.320 2.703 . 0 0 "[ . 1 . 2]" 1
174 1 22 GLN QB 1 23 ASP HA 4.000 . 5.000 4.222 3.763 4.464 . 0 0 "[ . 1 . 2]" 1
175 1 5 TRP HD1 1 23 ASP QB 4.000 . 5.000 4.361 3.978 4.550 . 0 0 "[ . 1 . 2]" 1
176 1 22 GLN H 1 23 ASP H 4.000 . 5.000 2.619 2.006 3.292 . 0 0 "[ . 1 . 2]" 1
177 1 23 ASP H 1 23 ASP QB 3.000 . 3.300 2.520 2.089 3.118 . 0 0 "[ . 1 . 2]" 1
178 1 24 LYS QG 1 25 PRO QD 4.000 . 5.000 2.618 1.612 3.470 0.188 15 0 "[ . 1 . 2]" 1
179 1 23 ASP H 1 24 LYS H 4.000 . 5.000 3.224 2.419 4.745 . 0 0 "[ . 1 . 2]" 1
180 1 21 LEU HA 1 26 GLU HA 4.000 . 5.000 5.097 4.872 5.216 0.216 3 0 "[ . 1 . 2]" 1
181 1 26 GLU HA 1 26 GLU HB3 3.000 . 3.300 2.342 2.224 2.394 . 0 0 "[ . 1 . 2]" 1
182 1 25 PRO QG 1 26 GLU QG 4.000 . 5.000 3.906 3.317 4.138 . 0 0 "[ . 1 . 2]" 1
183 1 25 PRO QB 1 26 GLU H 4.000 . 5.000 2.368 1.973 3.892 . 0 0 "[ . 1 . 2]" 1
184 1 26 GLU H 1 26 GLU HB3 4.000 . 5.000 4.026 3.731 4.098 . 0 0 "[ . 1 . 2]" 1
185 1 26 GLU HB2 1 27 ALA HA 4.000 . 5.000 4.519 4.339 4.654 . 0 0 "[ . 1 . 2]" 1
186 1 3 THR HA 1 27 ALA MB 4.000 . 5.500 4.631 4.581 4.677 . 0 0 "[ . 1 . 2]" 1
187 1 25 PRO QD 1 27 ALA MB 4.000 . 5.500 3.135 2.800 3.492 . 0 0 "[ . 1 . 2]" 1
188 1 27 ALA MB 2 3 ARG HA 4.000 . 5.500 4.595 4.413 4.627 . 0 0 "[ . 1 . 2]" 1
189 1 26 GLU H 1 27 ALA H 3.000 . 3.300 2.785 2.441 3.189 . 0 0 "[ . 1 . 2]" 1
190 1 27 ALA H 2 23 VAL MG1 4.000 . 5.500 4.614 4.469 4.660 . 0 0 "[ . 1 . 2]" 1
191 1 27 ALA HA 1 28 GLN H 3.000 . 3.300 2.190 2.174 2.208 . 0 0 "[ . 1 . 2]" 1
192 1 29 ILE HA 1 30 ILE HB 4.000 . 5.000 4.351 4.184 4.709 . 0 0 "[ . 1 . 2]" 1
193 1 20 ILE MG 1 29 ILE MD 3.000 . 4.300 2.243 1.883 2.701 . 0 0 "[ . 1 . 2]" 1
194 1 29 ILE HB 1 29 ILE MD 3.000 . 3.800 2.194 2.000 2.335 . 0 0 "[ . 1 . 2]" 1
195 1 28 GLN HA 1 29 ILE H 3.000 . 3.300 2.559 2.420 2.746 . 0 0 "[ . 1 . 2]" 1
196 1 30 ILE MG 2 8 ARG QD 3.000 . 3.800 2.859 2.831 2.876 . 0 0 "[ . 1 . 2]" 1
197 1 30 ILE H 2 7 VAL MG2 4.000 . 5.500 3.958 3.372 4.662 . 0 0 "[ . 1 . 2]" 1
198 1 29 ILE QG 1 31 VAL HA 4.000 . 5.000 3.900 3.463 4.170 . 0 0 "[ . 1 . 2]" 1
199 1 30 ILE HB 1 31 VAL HA 4.000 . 5.000 5.076 4.845 5.183 0.183 11 0 "[ . 1 . 2]" 1
200 1 31 VAL HA 2 9 LEU QB 3.000 . 3.300 2.028 1.783 2.465 0.017 18 0 "[ . 1 . 2]" 1
201 1 31 VAL HA 2 9 LEU QD 4.000 . 5.500 3.270 2.648 3.730 . 0 0 "[ . 1 . 2]" 1
202 1 31 VAL HB 2 9 LEU QD 4.000 . 5.000 3.451 2.715 3.814 . 0 0 "[ . 1 . 2]" 1
203 1 30 ILE HA 1 31 VAL QG 4.000 . 5.500 3.553 3.003 3.843 . 0 0 "[ . 1 . 2]" 1
204 1 30 ILE HA 1 31 VAL H 3.000 . 3.300 2.303 2.202 2.508 . 0 0 "[ . 1 . 2]" 1
205 1 31 VAL H 1 31 VAL HB 3.000 . 3.300 2.906 2.582 3.335 0.035 9 0 "[ . 1 . 2]" 1
206 1 31 VAL H 1 31 VAL QG 3.000 . 3.800 2.085 1.811 2.826 . 0 0 "[ . 1 . 2]" 1
207 1 32 LEU HB2 1 34 VAL HA 4.000 . 5.000 4.947 4.079 5.279 0.279 18 0 "[ . 1 . 2]" 1
208 1 31 VAL HA 1 32 LEU QD 4.000 . 5.500 3.052 2.111 4.089 . 0 0 "[ . 1 . 2]" 1
209 1 32 LEU HA 1 32 LEU QD 4.000 . 5.500 3.259 3.053 3.399 . 0 0 "[ . 1 . 2]" 1
210 1 32 LEU QD 1 37 ILE HA 4.000 . 5.500 3.793 2.591 4.122 . 0 0 "[ . 1 . 2]" 1
211 1 31 VAL HA 1 32 LEU H 4.000 . 5.000 2.205 2.128 2.270 . 0 0 "[ . 1 . 2]" 1
212 1 31 VAL QG 1 32 LEU H 3.000 . 3.800 2.418 2.129 2.887 . 0 0 "[ . 1 . 2]" 1
213 1 32 LEU H 1 32 LEU HB2 4.000 . 5.000 3.878 3.724 3.968 . 0 0 "[ . 1 . 2]" 1
214 1 3 THR HA 2 23 VAL QG 4.000 . 5.000 3.518 3.175 3.753 . 0 0 "[ . 1 . 2]" 1
215 1 32 LEU HG 1 33 PRO HA 4.000 . 5.000 4.728 3.805 5.188 0.188 17 0 "[ . 1 . 2]" 1
216 1 32 LEU HA 1 33 PRO QD 3.000 . 3.300 1.947 1.819 2.135 . 0 0 "[ . 1 . 2]" 1
217 1 32 LEU HB2 1 33 PRO QD 3.000 . 3.300 1.893 1.670 2.344 0.130 7 0 "[ . 1 . 2]" 1
218 1 32 LEU QD 1 33 PRO QD 4.000 . 5.500 2.928 2.303 3.637 . 0 0 "[ . 1 . 2]" 1
219 1 33 PRO QG 1 35 GLY QA 4.000 . 5.000 3.951 3.314 4.110 . 0 0 "[ . 1 . 2]" 1
220 1 34 VAL QG 1 35 GLY H 3.000 . 3.800 2.569 1.832 2.940 . 0 0 "[ . 1 . 2]" 1
221 1 35 GLY H 1 36 THR H 4.000 . 5.000 3.889 1.912 4.702 . 0 0 "[ . 1 . 2]" 1
222 1 36 THR H 1 36 THR HA 3.000 . 3.300 2.868 2.691 2.977 . 0 0 "[ . 1 . 2]" 1
223 1 36 THR HA 1 37 ILE H 3.000 . 3.300 2.590 2.164 3.518 0.218 8 0 "[ . 1 . 2]" 1
224 1 36 THR HG1 1 37 ILE H 4.000 . 5.500 3.083 1.960 3.848 . 0 0 "[ . 1 . 2]" 1
225 1 37 ILE H 1 37 ILE HB 4.000 . 5.000 3.109 2.274 4.042 . 0 0 "[ . 1 . 2]" 1
226 1 37 ILE H 1 37 ILE QG 4.000 . 5.000 3.214 1.901 4.297 . 0 0 "[ . 1 . 2]" 1
227 1 38 VAL HA 1 38 VAL QG 3.000 . 3.800 2.163 1.973 2.381 . 0 0 "[ . 1 . 2]" 1
228 1 37 ILE HA 1 38 VAL H 4.000 . 5.000 2.831 2.181 3.549 . 0 0 "[ . 1 . 2]" 1
229 1 38 VAL H 1 38 VAL QG 3.000 . 3.800 2.261 1.776 2.788 0.024 3 0 "[ . 1 . 2]" 1
230 1 38 VAL HA 1 39 THR H 4.000 . 5.000 2.816 2.194 3.584 . 0 0 "[ . 1 . 2]" 1
231 2 2 TYR HA 2 2 TYR QD 4.000 . 5.000 3.586 2.707 3.718 . 0 0 "[ . 1 . 2]" 1
232 2 2 TYR QB 2 2 TYR QD 2.400 . 2.700 2.160 2.146 2.216 . 0 0 "[ . 1 . 2]" 1
233 2 2 TYR QD 2 3 ARG QG 4.000 . 5.000 2.973 1.869 4.043 . 0 0 "[ . 1 . 2]" 1
234 2 2 TYR QB 2 2 TYR QE 4.000 . 5.000 3.963 3.955 3.981 . 0 0 "[ . 1 . 2]" 1
235 2 2 TYR QE 2 4 ILE HB 4.000 . 5.000 2.577 1.833 3.795 . 0 0 "[ . 1 . 2]" 1
236 2 2 TYR QE 2 4 ILE MD 4.000 . 5.500 3.103 2.716 3.571 . 0 0 "[ . 1 . 2]" 1
237 2 2 TYR QE 2 4 ILE QG 4.000 . 5.000 3.769 2.926 3.993 . 0 0 "[ . 1 . 2]" 1
238 2 1 GLU HA 2 2 TYR H 3.000 . 3.300 2.957 2.206 3.533 0.233 15 0 "[ . 1 . 2]" 1
239 2 1 GLU QB 2 2 TYR H 4.000 . 5.000 2.690 1.764 3.872 0.036 3 0 "[ . 1 . 2]" 1
240 2 2 TYR H 2 2 TYR QB 3.000 . 3.300 2.884 2.388 3.028 . 0 0 "[ . 1 . 2]" 1
241 2 3 ARG HA 2 3 ARG QD 4.000 . 5.000 4.093 2.029 4.441 . 0 0 "[ . 1 . 2]" 1
242 2 2 TYR HA 2 3 ARG H 4.000 . 5.000 2.949 2.238 3.422 . 0 0 "[ . 1 . 2]" 1
243 2 2 TYR QE 2 3 ARG H 4.000 . 5.000 4.175 3.403 4.530 . 0 0 "[ . 1 . 2]" 1
244 2 3 ARG H 2 3 ARG QD 4.000 . 5.000 3.373 2.597 4.507 . 0 0 "[ . 1 . 2]" 1
245 2 2 TYR QE 2 4 ILE HA 4.000 . 5.000 2.258 1.834 3.532 . 0 0 "[ . 1 . 2]" 1
246 2 4 ILE HA 2 4 ILE MD 4.000 . 5.500 3.113 2.789 3.736 . 0 0 "[ . 1 . 2]" 1
247 2 3 ARG HA 2 4 ILE H 3.000 . 3.300 2.608 2.418 2.811 . 0 0 "[ . 1 . 2]" 1
248 2 4 ILE H 2 4 ILE HB 4.000 . 5.000 2.650 2.580 2.732 . 0 0 "[ . 1 . 2]" 1
249 2 4 ILE H 2 4 ILE MD 4.000 . 5.500 4.270 4.157 4.365 . 0 0 "[ . 1 . 2]" 1
250 2 4 ILE H 2 4 ILE QG 4.000 . 5.000 4.017 3.999 4.045 . 0 0 "[ . 1 . 2]" 1
251 1 26 GLU HB3 2 5 ASP QB 4.000 . 5.000 4.558 4.511 4.629 . 0 0 "[ . 1 . 2]" 1
252 2 3 ARG QG 2 5 ASP QB 4.000 . 5.000 4.044 4.013 4.072 . 0 0 "[ . 1 . 2]" 1
253 2 3 ARG HG3 2 5 ASP QB 4.000 . 5.000 4.250 4.166 4.415 . 0 0 "[ . 1 . 2]" 1
254 2 4 ILE QG 2 5 ASP QB 4.000 . 5.000 4.084 4.065 4.117 . 0 0 "[ . 1 . 2]" 1
255 2 4 ILE HA 2 5 ASP H 4.000 . 5.000 2.269 2.212 2.426 . 0 0 "[ . 1 . 2]" 1
256 2 4 ILE MD 2 5 ASP H 4.000 . 5.500 3.474 3.155 3.777 . 0 0 "[ . 1 . 2]" 1
257 2 4 ILE QG 2 5 ASP H 4.000 . 5.000 1.940 1.842 2.104 . 0 0 "[ . 1 . 2]" 1
258 2 4 ILE H 2 5 ASP H 4.000 . 5.000 4.663 4.620 4.716 . 0 0 "[ . 1 . 2]" 1
259 2 5 ASP H 2 5 ASP QB 3.000 . 3.300 2.532 2.332 2.783 . 0 0 "[ . 1 . 2]" 1
260 1 28 GLN QB 2 6 ARG HA 3.000 . 3.300 3.006 2.967 3.114 . 0 0 "[ . 1 . 2]" 1
261 1 29 ILE QG 2 6 ARG HA 4.000 . 5.000 4.491 4.412 4.568 . 0 0 "[ . 1 . 2]" 1
262 1 32 LEU HA 1 33 PRO QB 4.000 . 5.000 4.534 4.486 4.600 . 0 0 "[ . 1 . 2]" 1
263 2 4 ILE QG 2 6 ARG HA 4.000 . 5.000 4.122 3.959 4.274 . 0 0 "[ . 1 . 2]" 1
264 2 6 ARG HA 2 6 ARG QD 4.000 . 5.000 3.899 3.144 4.309 . 0 0 "[ . 1 . 2]" 1
265 1 30 ILE MG 2 6 ARG QD 4.000 . 5.500 4.049 3.704 4.137 . 0 0 "[ . 1 . 2]" 1
266 2 4 ILE QG 2 6 ARG QD 4.000 . 5.000 3.971 3.851 4.045 . 0 0 "[ . 1 . 2]" 1
267 2 5 ASP H 2 6 ARG H 3.000 . 3.300 3.096 2.776 3.280 . 0 0 "[ . 1 . 2]" 1
268 2 6 ARG H 2 6 ARG QB 3.000 . 3.300 2.748 2.669 2.950 . 0 0 "[ . 1 . 2]" 1
269 2 7 VAL HA 2 21 PRO QB 4.000 . 5.000 4.407 3.709 4.606 . 0 0 "[ . 1 . 2]" 1
270 2 7 VAL HA 2 23 VAL MG2 4.000 . 5.500 3.693 3.269 4.064 . 0 0 "[ . 1 . 2]" 1
271 1 20 ILE MG 2 7 VAL HB 4.000 . 5.500 3.593 3.152 4.025 . 0 0 "[ . 1 . 2]" 1
272 2 6 ARG HA 2 7 VAL H 4.000 . 5.000 2.308 2.272 2.352 . 0 0 "[ . 1 . 2]" 1
273 2 6 ARG QG 2 7 VAL H 3.000 . 3.300 2.308 1.870 2.992 . 0 0 "[ . 1 . 2]" 1
274 2 7 VAL H 2 7 VAL MG2 4.000 . 5.500 2.716 2.340 3.190 . 0 0 "[ . 1 . 2]" 1
275 1 20 ILE MG 2 7 VAL MG1 4.000 . 6.000 3.940 3.608 4.180 . 0 0 "[ . 1 . 2]" 1
276 2 7 VAL HA 2 7 VAL MG1 3.000 . 3.800 2.182 2.047 2.351 . 0 0 "[ . 1 . 2]" 1
277 2 7 VAL MG1 2 23 VAL HB 4.000 . 5.500 3.977 3.274 4.616 . 0 0 "[ . 1 . 2]" 1
278 2 7 VAL HA 2 8 ARG QB 4.000 . 5.000 4.328 4.123 4.517 . 0 0 "[ . 1 . 2]" 1
279 1 32 LEU QD 2 8 ARG QD 3.000 . 3.800 2.089 1.657 2.531 0.143 10 0 "[ . 1 . 2]" 1
280 2 7 VAL HA 2 8 ARG H 3.000 . 3.300 2.485 2.219 2.743 . 0 0 "[ . 1 . 2]" 1
281 2 7 VAL HB 2 8 ARG H 4.000 . 5.000 3.247 2.408 4.290 . 0 0 "[ . 1 . 2]" 1
282 2 7 VAL MG1 2 8 ARG H 4.000 . 5.500 2.142 1.736 2.649 0.064 7 0 "[ . 1 . 2]" 1
283 2 9 LEU HA 2 9 LEU QD 4.000 . 5.500 1.926 1.763 2.151 0.037 9 0 "[ . 1 . 2]" 1
284 1 13 VAL HA 2 9 LEU QD 4.000 . 5.500 1.998 1.774 2.609 0.026 17 0 "[ . 1 . 2]" 1
285 1 16 ALA HA 1 20 ILE QG 4.000 . 5.500 2.697 2.257 3.716 . 0 0 "[ . 1 . 2]" 1
286 1 17 LYS HA 2 9 LEU QD 4.000 . 5.500 4.034 3.850 4.169 . 0 0 "[ . 1 . 2]" 1
287 1 31 VAL HA 2 9 LEU HG 4.000 . 5.000 3.469 2.607 4.954 . 0 0 "[ . 1 . 2]" 1
288 1 32 LEU HB3 2 10 PHE HA 4.000 . 5.000 4.981 3.611 5.166 0.166 5 0 "[ . 1 . 2]" 1
289 1 32 LEU HB2 2 10 PHE HA 4.000 . 5.000 4.727 3.878 5.088 0.088 20 0 "[ . 1 . 2]" 1
290 1 32 LEU QD 2 10 PHE HA 4.000 . 5.500 2.766 1.670 3.311 0.130 18 0 "[ . 1 . 2]" 1
291 1 34 VAL HA 2 10 PHE HA 4.000 . 5.000 3.737 2.769 4.512 . 0 0 "[ . 1 . 2]" 1
292 1 34 VAL QG 2 10 PHE HA 4.000 . 5.500 3.394 2.817 3.877 . 0 0 "[ . 1 . 2]" 1
293 1 32 LEU HB2 2 10 PHE QD 4.000 . 5.000 4.379 3.597 4.666 . 0 0 "[ . 1 . 2]" 1
294 1 32 LEU QD 2 10 PHE QD 4.000 . 5.500 2.129 1.719 3.073 0.081 8 0 "[ . 1 . 2]" 1
295 1 34 VAL HA 2 10 PHE QD 3.000 . 3.300 2.527 1.745 3.035 0.055 13 0 "[ . 1 . 2]" 1
296 1 34 VAL QG 2 10 PHE QD 3.000 . 3.800 2.346 1.767 2.550 0.033 14 0 "[ . 1 . 2]" 1
297 2 8 ARG HA 2 10 PHE QD 4.000 . 5.000 4.288 3.783 4.585 . 0 0 "[ . 1 . 2]" 1
298 2 10 PHE HA 2 10 PHE QD 3.000 . 3.300 2.219 1.774 2.797 0.026 9 0 "[ . 1 . 2]" 1
299 2 10 PHE HB2 2 10 PHE QD 3.000 . 3.300 2.613 2.351 2.774 . 0 0 "[ . 1 . 2]" 1
300 1 32 LEU HB3 2 10 PHE QE 4.000 . 5.000 4.454 3.404 4.632 . 0 0 "[ . 1 . 2]" 1
301 1 32 LEU HB2 2 10 PHE QE 4.000 . 5.000 4.157 3.218 4.497 . 0 0 "[ . 1 . 2]" 1
302 1 32 LEU QD 2 10 PHE QE 4.000 . 5.500 1.718 1.575 2.172 0.225 1 0 "[ . 1 . 2]" 1
303 1 32 LEU HG 2 10 PHE QE 4.000 . 5.000 3.230 2.319 4.473 . 0 0 "[ . 1 . 2]" 1
304 2 8 ARG HA 2 10 PHE QE 4.000 . 5.000 4.199 3.551 4.519 . 0 0 "[ . 1 . 2]" 1
305 2 10 PHE HB2 2 10 PHE QE 4.000 . 5.000 4.482 4.426 4.520 . 0 0 "[ . 1 . 2]" 1
306 2 10 PHE H 2 10 PHE HB3 4.000 . 5.000 3.503 3.413 3.573 . 0 0 "[ . 1 . 2]" 1
307 1 34 VAL HA 2 10 PHE HB3 . . 3.300 3.297 2.872 3.433 0.133 20 0 "[ . 1 . 2]" 1
308 1 34 VAL QG 2 10 PHE HB2 4.000 . 5.500 3.473 2.998 4.109 . 0 0 "[ . 1 . 2]" 1
309 2 8 ARG QB 2 10 PHE HB2 4.000 . 5.000 4.552 4.508 4.637 . 0 0 "[ . 1 . 2]" 1
310 2 10 PHE HB3 2 10 PHE QD 3.000 . 3.300 2.488 2.286 2.659 . 0 0 "[ . 1 . 2]" 1
311 2 10 PHE HA 2 10 PHE HB2 3.000 . 3.300 2.997 2.962 3.020 . 0 0 "[ . 1 . 2]" 1
312 1 34 VAL QG 2 11 VAL HA 4.000 . 5.500 4.047 3.837 4.178 . 0 0 "[ . 1 . 2]" 1
313 2 11 VAL HA 2 11 VAL MG2 3.000 . 3.800 3.162 3.081 3.190 . 0 0 "[ . 1 . 2]" 1
314 2 11 VAL HA 2 17 ILE MG 4.000 . 5.500 4.316 3.763 4.623 . 0 0 "[ . 1 . 2]" 1
315 2 11 VAL HA 2 11 VAL HB 3.000 . 3.300 2.569 2.400 2.755 . 0 0 "[ . 1 . 2]" 1
316 2 11 VAL HB 2 12 ASP HA 4.000 . 5.000 4.428 4.130 4.715 . 0 0 "[ . 1 . 2]" 1
317 2 9 LEU HG 2 11 VAL MG1 4.000 . 5.500 3.441 2.548 4.617 . 0 0 "[ . 1 . 2]" 1
318 2 11 VAL HA 2 11 VAL MG1 3.000 . 3.800 2.158 1.974 2.386 . 0 0 "[ . 1 . 2]" 1
319 2 11 VAL HB 2 11 VAL MG1 2.400 . 3.200 2.125 2.108 2.151 . 0 0 "[ . 1 . 2]" 1
320 1 29 ILE HA 1 29 ILE MD 4.000 . 5.500 3.552 3.249 3.708 . 0 0 "[ . 1 . 2]" 1
321 2 10 PHE HA 2 11 VAL H 3.000 . 3.300 2.438 2.200 2.897 . 0 0 "[ . 1 . 2]" 1
322 2 11 VAL H 2 11 VAL MG2 3.000 . 3.800 1.982 1.766 2.312 0.034 15 0 "[ . 1 . 2]" 1
323 2 12 ASP HB3 2 13 LYS QG 4.000 . 5.000 4.577 4.200 4.670 . 0 0 "[ . 1 . 2]" 1
324 2 11 VAL HA 2 12 ASP H 3.000 . 3.300 2.637 2.434 2.941 . 0 0 "[ . 1 . 2]" 1
325 2 11 VAL HB 2 12 ASP H 4.000 . 5.000 2.075 1.871 2.585 . 0 0 "[ . 1 . 2]" 1
326 2 12 ASP HA 2 13 LYS H 4.000 . 5.000 2.961 2.715 3.603 . 0 0 "[ . 1 . 2]" 1
327 2 12 ASP HB3 2 13 LYS H 4.000 . 5.000 3.443 2.902 3.797 . 0 0 "[ . 1 . 2]" 1
328 2 12 ASP HB2 2 13 LYS H 4.000 . 5.000 2.466 2.142 3.749 . 0 0 "[ . 1 . 2]" 1
329 2 13 LYS H 2 13 LYS QB 2.400 . 2.700 2.555 2.400 2.638 . 0 0 "[ . 1 . 2]" 1
330 2 13 LYS H 2 13 LYS QG 3.000 . 3.300 1.883 1.740 2.680 0.060 11 0 "[ . 1 . 2]" 1
331 2 14 LEU HA 2 14 LEU HG 4.000 . 5.000 2.628 1.928 3.633 . 0 0 "[ . 1 . 2]" 1
332 2 13 LYS QG 2 14 LEU H 4.000 . 5.000 3.475 1.739 3.779 0.061 7 0 "[ . 1 . 2]" 1
333 2 13 LYS H 2 14 LEU H 3.000 . 3.300 2.840 2.473 3.261 . 0 0 "[ . 1 . 2]" 1
334 2 14 LEU H 2 14 LEU QD 4.000 . 5.500 3.294 1.952 3.938 . 0 0 "[ . 1 . 2]" 1
335 2 15 ASP HA 2 15 ASP HB3 3.000 . 3.300 2.338 2.246 2.686 . 0 0 "[ . 1 . 2]" 1
336 2 11 VAL MG1 2 15 ASP HB3 3.000 . 3.800 3.171 3.009 3.241 . 0 0 "[ . 1 . 2]" 1
337 2 15 ASP HA 2 15 ASP HB2 3.000 . 3.300 2.726 2.282 2.865 . 0 0 "[ . 1 . 2]" 1
338 2 11 VAL HB 2 15 ASP H 4.000 . 5.000 3.529 2.082 3.912 . 0 0 "[ . 1 . 2]" 1
339 2 11 VAL MG2 2 15 ASP H 4.000 . 5.500 4.196 3.288 4.587 . 0 0 "[ . 1 . 2]" 1
340 2 13 LYS QB 2 15 ASP H 4.000 . 5.000 4.440 4.229 4.606 . 0 0 "[ . 1 . 2]" 1
341 2 14 LEU HA 2 15 ASP H 4.000 . 5.000 2.830 2.611 3.163 . 0 0 "[ . 1 . 2]" 1
342 2 14 LEU H 2 15 ASP H 3.000 . 3.300 3.058 2.625 3.333 0.033 14 0 "[ . 1 . 2]" 1
343 2 15 ASP H 2 15 ASP HA 3.000 . 3.300 2.355 2.342 2.371 . 0 0 "[ . 1 . 2]" 1
344 2 15 ASP H 2 16 ASN QB 4.000 . 5.000 4.414 3.951 4.599 . 0 0 "[ . 1 . 2]" 1
345 1 11 LYS HA 2 16 ASN HA 4.000 . 5.000 4.991 4.133 5.094 0.094 14 0 "[ . 1 . 2]" 1
346 1 12 SER HA 2 16 ASN HA 3.000 . 3.300 3.148 2.502 7.067 3.767 3 1 "[ + . 1 . 2]" 1
347 1 12 SER QB 2 16 ASN HA 4.000 . 5.000 4.457 3.986 6.501 1.501 3 1 "[ + . 1 . 2]" 1
348 2 11 VAL HB 2 16 ASN H 3.000 . 3.300 3.256 2.878 3.385 0.085 11 0 "[ . 1 . 2]" 1
349 2 15 ASP HA 2 16 ASN H 4.000 . 5.000 2.608 2.453 3.019 . 0 0 "[ . 1 . 2]" 1
350 2 15 ASP H 2 16 ASN H 4.000 . 5.000 2.935 2.172 3.223 . 0 0 "[ . 1 . 2]" 1
351 2 16 ASN H 2 16 ASN QB 3.000 . 3.300 2.459 2.324 2.576 . 0 0 "[ . 1 . 2]" 1
352 2 14 LEU QB 2 16 ASN H 4.000 . 5.000 4.452 4.098 4.571 . 0 0 "[ . 1 . 2]" 1
353 2 11 VAL HA 2 17 ILE HA 3.000 . 3.300 2.830 2.093 3.339 0.039 19 0 "[ . 1 . 2]" 1
354 1 9 VAL HA 2 17 ILE HB 3.000 . 3.300 3.303 3.150 3.420 0.120 1 0 "[ . 1 . 2]" 1
355 1 9 VAL HA 2 17 ILE MG 3.000 . 3.800 2.931 2.550 3.189 . 0 0 "[ . 1 . 2]" 1
356 1 12 SER QB 2 17 ILE H 4.000 . 5.000 4.517 4.238 4.882 . 0 0 "[ . 1 . 2]" 1
357 2 12 ASP HB3 2 17 ILE H 4.000 . 5.000 5.131 5.063 5.205 0.205 5 0 "[ . 1 . 2]" 1
358 2 16 ASN HA 2 17 ILE H 3.000 . 3.300 2.175 2.126 2.270 . 0 0 "[ . 1 . 2]" 1
359 2 16 ASN QB 2 17 ILE H 4.000 . 5.000 3.921 3.702 4.022 . 0 0 "[ . 1 . 2]" 1
360 2 17 ILE H 2 17 ILE MD 4.000 . 5.500 3.268 2.193 3.765 . 0 0 "[ . 1 . 2]" 1
361 2 17 ILE H 2 17 ILE QG 4.000 . 5.000 1.833 1.773 2.101 0.027 4 0 "[ . 1 . 2]" 1
362 2 12 ASP HB3 2 18 ALA MB 3.000 . 3.800 2.446 1.936 3.054 . 0 0 "[ . 1 . 2]" 1
363 2 16 ASN HA 2 18 ALA H 4.000 . 5.000 5.144 5.092 5.176 0.176 19 0 "[ . 1 . 2]" 1
364 2 17 ILE HA 2 18 ALA H 3.000 . 3.300 2.286 2.259 2.317 . 0 0 "[ . 1 . 2]" 1
365 2 17 ILE MG 2 18 ALA H 4.000 . 5.500 3.429 3.331 3.546 . 0 0 "[ . 1 . 2]" 1
366 2 17 ILE HA 2 19 GLN H 4.000 . 5.000 3.227 3.024 3.380 . 0 0 "[ . 1 . 2]" 1
367 2 17 ILE MG 2 19 GLN H . . 3.800 2.922 2.481 3.182 . 0 0 "[ . 1 . 2]" 1
368 2 18 ALA MB 2 19 GLN H 4.000 . 5.500 2.946 2.758 3.213 . 0 0 "[ . 1 . 2]" 1
369 2 18 ALA H 2 19 GLN H 3.000 . 3.300 2.230 2.159 2.332 . 0 0 "[ . 1 . 2]" 1
370 2 20 VAL MG1 2 21 PRO QB 4.000 . 5.500 4.110 4.037 4.169 . 0 0 "[ . 1 . 2]" 1
371 1 9 VAL QG 2 20 VAL H 4.000 . 5.500 3.358 2.502 3.952 . 0 0 "[ . 1 . 2]" 1
372 2 19 GLN QG 2 20 VAL H 4.000 . 5.000 3.285 2.321 4.388 . 0 0 "[ . 1 . 2]" 1
373 2 20 VAL H 2 20 VAL HB 3.000 . 3.300 2.396 2.182 2.568 . 0 0 "[ . 1 . 2]" 1
374 2 20 VAL H 2 20 VAL MG2 3.000 . 3.800 2.452 2.246 2.750 . 0 0 "[ . 1 . 2]" 1
375 1 8 LEU QD 2 21 PRO QD 4.000 . 5.500 2.773 1.875 3.686 . 0 0 "[ . 1 . 2]" 1
376 1 8 LEU HG 2 21 PRO QD 4.000 . 5.000 4.253 2.882 4.553 . 0 0 "[ . 1 . 2]" 1
377 2 17 ILE MD 2 21 PRO QD 4.000 . 5.500 3.620 2.962 4.122 . 0 0 "[ . 1 . 2]" 1
378 2 20 VAL MG2 2 21 PRO QD 4.000 . 5.500 3.077 2.520 3.389 . 0 0 "[ . 1 . 2]" 1
379 2 21 PRO HA 2 21 PRO QD 4.000 . 5.000 3.517 3.495 3.533 . 0 0 "[ . 1 . 2]" 1
380 1 4 GLU HA 2 22 ARG HA . . 2.700 2.702 1.859 3.269 0.569 16 1 "[ . 1 .+ 2]" 1
381 1 5 TRP HE3 2 22 ARG HA 3.000 . 3.300 2.566 2.379 2.666 . 0 0 "[ . 1 . 2]" 1
382 1 5 TRP HZ3 2 22 ARG HA 4.000 . 5.000 2.351 2.042 2.837 . 0 0 "[ . 1 . 2]" 1
383 2 22 ARG HA 2 22 ARG HE 4.000 . 5.000 4.361 3.382 4.998 . 0 0 "[ . 1 . 2]" 1
384 1 5 TRP HE3 2 22 ARG QB 4.000 . 5.000 4.511 4.433 4.570 . 0 0 "[ . 1 . 2]" 1
385 1 5 TRP QB 2 22 ARG QD 4.000 . 5.000 3.969 3.613 4.104 . 0 0 "[ . 1 . 2]" 1
386 1 3 THR HB 2 22 ARG QG 4.000 . 5.000 4.279 3.636 4.528 . 0 0 "[ . 1 . 2]" 1
387 2 21 PRO QG 2 22 ARG H 4.000 . 5.000 4.364 3.995 4.489 . 0 0 "[ . 1 . 2]" 1
388 2 23 VAL HA 2 23 VAL HB 3.000 . 3.300 2.938 2.823 3.010 . 0 0 "[ . 1 . 2]" 1
389 1 3 THR HA 2 23 VAL HB 4.000 . 5.000 3.435 3.025 4.360 . 0 0 "[ . 1 . 2]" 1
390 1 25 PRO QD 2 23 VAL MG1 4.000 . 5.500 4.069 3.934 4.124 . 0 0 "[ . 1 . 2]" 1
391 1 3 THR HA 2 23 VAL MG1 4.000 . 5.500 3.634 3.208 3.995 . 0 0 "[ . 1 . 2]" 1
392 2 23 VAL HA 2 23 VAL MG1 3.000 . 3.800 2.813 2.612 3.031 . 0 0 "[ . 1 . 2]" 1
393 1 5 TRP HH2 2 23 VAL MG2 3.000 . 3.800 2.030 1.778 2.534 0.022 6 0 "[ . 1 . 2]" 1
394 1 5 TRP HZ3 2 23 VAL MG2 3.000 . 3.800 2.861 2.382 3.191 . 0 0 "[ . 1 . 2]" 1
395 2 22 ARG HA 2 23 VAL H 3.000 . 3.300 2.364 2.179 3.531 0.231 1 0 "[ . 1 . 2]" 1
396 2 22 ARG QB 2 23 VAL H 4.000 . 5.000 3.255 2.522 3.616 . 0 0 "[ . 1 . 2]" 1
397 2 23 VAL H 2 23 VAL HB 4.000 . 5.000 2.454 2.239 3.219 . 0 0 "[ . 1 . 2]" 1
398 2 23 VAL H 2 23 VAL MG1 4.000 . 5.500 3.512 3.201 4.004 . 0 0 "[ . 1 . 2]" 1
399 2 23 VAL HA 2 24 GLY H 4.000 . 5.000 2.539 2.184 3.488 . 0 0 "[ . 1 . 2]" 1
400 2 23 VAL MG1 2 24 GLY H 3.000 . 3.800 2.839 2.184 3.214 . 0 0 "[ . 1 . 2]" 1
401 2 9 LEU QD 2 10 PHE QB 4.000 . 5.500 3.706 3.648 3.771 . 0 0 "[ . 1 . 2]" 1
402 1 16 ALA HA 1 18 LYS QB 4.000 . 5.000 4.567 4.527 4.606 . 0 0 "[ . 1 . 2]" 1
403 2 7 VAL QG 2 23 VAL HB 4.000 . 5.500 2.999 2.180 3.278 . 0 0 "[ . 1 . 2]" 1
404 1 19 VAL HA 1 22 GLN QB 4.000 . 5.000 4.536 4.465 4.593 . 0 0 "[ . 1 . 2]" 1
405 1 16 ALA HA 2 9 LEU QD 4.000 . 5.500 3.848 3.420 4.108 . 0 0 "[ . 1 . 2]" 1
406 2 9 LEU QD 2 17 ILE HB 4.000 . 5.500 4.086 3.925 4.156 . 0 0 "[ . 1 . 2]" 1
407 1 32 LEU HG 2 10 PHE QD 4.000 . 5.000 2.379 1.862 4.600 . 0 0 "[ . 1 . 2]" 1
408 2 11 VAL HA 2 18 ALA MB 4.000 . 5.500 4.398 3.910 4.604 . 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 32
_Distance_constraint_stats_list.Viol_count 400
_Distance_constraint_stats_list.Viol_total 2197.737
_Distance_constraint_stats_list.Viol_max 3.641
_Distance_constraint_stats_list.Viol_rms 0.5680
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1717
_Distance_constraint_stats_list.Viol_average_violations_only 0.2747
_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 5 TRP 88.082 3.641 3 20 [**+-****************]
1 6 PRO 1.700 0.079 10 0 "[ . 1 . 2]"
1 8 LEU 4.247 0.250 3 0 "[ . 1 . 2]"
1 9 VAL 1.700 0.079 10 0 "[ . 1 . 2]"
1 10 GLY 1.538 0.095 10 0 "[ . 1 . 2]"
1 11 LYS 1.934 0.250 3 0 "[ . 1 . 2]"
1 12 SER 2.074 0.098 19 0 "[ . 1 . 2]"
1 13 VAL 1.613 0.174 3 0 "[ . 1 . 2]"
1 14 GLU 0.891 0.073 5 0 "[ . 1 . 2]"
1 15 GLU 1.583 0.098 8 0 "[ . 1 . 2]"
1 16 ALA 2.492 0.098 19 0 "[ . 1 . 2]"
1 17 LYS 3.389 0.174 3 0 "[ . 1 . 2]"
1 18 LYS 0.891 0.073 5 0 "[ . 1 . 2]"
1 19 VAL 2.503 0.098 8 0 "[ . 1 . 2]"
1 20 ILE 0.418 0.050 20 0 "[ . 1 . 2]"
1 21 LEU 1.776 0.106 3 0 "[ . 1 . 2]"
1 22 GLN 0.920 0.064 18 0 "[ . 1 . 2]"
1 28 GLN 4.006 0.378 14 0 "[ . 1 . 2]"
1 30 ILE 1.726 0.083 20 0 "[ . 1 . 2]"
1 32 LEU 1.626 0.101 8 0 "[ . 1 . 2]"
2 5 ASP 4.006 0.378 14 0 "[ . 1 . 2]"
2 7 VAL 0.800 0.083 20 0 "[ . 1 . 2]"
2 9 LEU 2.552 0.101 8 0 "[ . 1 . 2]"
2 17 ILE 1.538 0.095 10 0 "[ . 1 . 2]"
2 21 PRO 85.769 3.641 3 20 [**+-****************]
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 5 TRP N 2 21 PRO O 2.900 2.700 3.000 4.410 3.546 4.812 1.812 3 20 [**+-****************] 2
2 1 5 TRP H 2 21 PRO O 1.900 . 2.000 4.878 2.969 5.641 3.641 3 20 [**+*******-*********] 2
3 1 5 TRP O 1 8 LEU N 2.900 2.700 3.000 2.939 2.856 3.006 0.006 5 0 "[ . 1 . 2]" 2
4 1 5 TRP O 1 8 LEU H 1.900 . 2.000 2.115 2.074 2.178 0.178 5 0 "[ . 1 . 2]" 2
5 1 6 PRO O 1 9 VAL N 2.900 2.700 3.000 3.008 2.941 3.039 0.039 20 0 "[ . 1 . 2]" 2
6 1 6 PRO O 1 9 VAL H 1.900 . 2.000 2.070 2.060 2.079 0.079 10 0 "[ . 1 . 2]" 2
7 1 10 GLY N 2 17 ILE O 2.900 2.700 3.000 2.873 2.698 3.018 0.018 3 0 "[ . 1 . 2]" 2
8 1 10 GLY H 2 17 ILE O 1.900 . 2.000 2.076 2.059 2.095 0.095 10 0 "[ . 1 . 2]" 2
9 1 8 LEU O 1 11 LYS N 2.900 2.700 3.000 2.882 2.789 3.020 0.020 3 0 "[ . 1 . 2]" 2
10 1 8 LEU O 1 11 LYS H 1.900 . 2.000 2.096 2.066 2.250 0.250 3 0 "[ . 1 . 2]" 2
11 1 12 SER O 1 16 ALA N 2.900 2.700 3.000 3.008 2.675 3.053 0.053 16 0 "[ . 1 . 2]" 2
12 1 12 SER O 1 16 ALA H 1.900 . 2.000 2.078 2.059 2.098 0.098 19 0 "[ . 1 . 2]" 2
13 1 13 VAL O 1 17 LYS N 2.900 2.700 3.000 2.748 2.684 3.025 0.025 3 0 "[ . 1 . 2]" 2
14 1 13 VAL O 1 17 LYS H 1.900 . 2.000 2.077 2.044 2.174 0.174 3 0 "[ . 1 . 2]" 2
15 1 14 GLU O 1 18 LYS N 2.900 2.700 3.000 2.855 2.821 2.938 . 0 0 "[ . 1 . 2]" 2
16 1 14 GLU O 1 18 LYS H 1.900 . 2.000 2.045 2.012 2.073 0.073 5 0 "[ . 1 . 2]" 2
17 1 15 GLU O 1 19 VAL N 2.900 2.700 3.000 2.930 2.735 3.016 0.016 6 0 "[ . 1 . 2]" 2
18 1 15 GLU O 1 19 VAL H 1.900 . 2.000 2.078 2.052 2.098 0.098 8 0 "[ . 1 . 2]" 2
19 1 16 ALA O 1 20 ILE N 2.900 2.700 3.000 2.776 2.660 2.938 0.040 6 0 "[ . 1 . 2]" 2
20 1 16 ALA O 1 20 ILE H 1.900 . 2.000 2.011 1.954 2.050 0.050 20 0 "[ . 1 . 2]" 2
21 1 17 LYS O 1 21 LEU N 2.900 2.700 3.000 2.955 2.886 3.017 0.017 16 0 "[ . 1 . 2]" 2
22 1 17 LYS O 1 21 LEU H 1.900 . 2.000 2.087 2.071 2.106 0.106 3 0 "[ . 1 . 2]" 2
23 1 19 VAL O 1 22 GLN N 2.900 2.700 3.000 2.843 2.673 3.007 0.027 6 0 "[ . 1 . 2]" 2
24 1 19 VAL O 1 22 GLN H 1.900 . 2.000 2.044 1.992 2.064 0.064 18 0 "[ . 1 . 2]" 2
25 1 28 GLN N 2 5 ASP O 2.900 2.700 3.000 2.826 2.725 2.990 . 0 0 "[ . 1 . 2]" 2
26 1 28 GLN H 2 5 ASP O 1.900 . 2.000 2.200 2.098 2.378 0.378 14 0 "[ . 1 . 2]" 2
27 1 30 ILE N 2 7 VAL O 2.900 2.700 3.000 2.890 2.756 3.024 0.024 20 0 "[ . 1 . 2]" 2
28 1 30 ILE H 2 7 VAL O 1.900 . 2.000 2.038 1.995 2.083 0.083 20 0 "[ . 1 . 2]" 2
29 1 32 LEU N 2 9 LEU O 2.900 2.700 3.000 3.001 2.939 3.062 0.062 1 0 "[ . 1 . 2]" 2
30 1 32 LEU H 2 9 LEU O 1.900 . 2.000 2.067 2.000 2.101 0.101 8 0 "[ . 1 . 2]" 2
31 1 30 ILE O 2 9 LEU N 2.900 2.700 3.000 2.832 2.649 3.005 0.051 9 0 "[ . 1 . 2]" 2
32 1 30 ILE O 2 9 LEU H 1.900 . 2.000 2.040 1.962 2.079 0.079 6 0 "[ . 1 . 2]" 2
stop_
save_
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