Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617417 | 2ndi RC | 26062 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ndi
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 433
_Distance_constraint_stats_list.Viol_count 910
_Distance_constraint_stats_list.Viol_total 852.309
_Distance_constraint_stats_list.Viol_max 0.270
_Distance_constraint_stats_list.Viol_rms 0.0211
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0049
_Distance_constraint_stats_list.Viol_average_violations_only 0.0468
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 0.027 0.027 2 0 "[ . 1 . 2]"
1 3 CYS 0.355 0.046 1 0 "[ . 1 . 2]"
1 4 SER 1.543 0.079 20 0 "[ . 1 . 2]"
1 5 GLU 3.495 0.113 1 0 "[ . 1 . 2]"
1 6 ASN 0.191 0.093 18 0 "[ . 1 . 2]"
1 7 GLY 0.926 0.093 18 0 "[ . 1 . 2]"
1 8 ASP 1.696 0.060 18 0 "[ . 1 . 2]"
1 9 CYS 4.503 0.140 8 0 "[ . 1 . 2]"
1 10 ALA 0.421 0.025 16 0 "[ . 1 . 2]"
1 11 ALA 0.018 0.007 4 0 "[ . 1 . 2]"
1 12 ASP 0.018 0.007 4 0 "[ . 1 . 2]"
1 13 GLU 0.267 0.023 5 0 "[ . 1 . 2]"
1 14 CYS 0.656 0.067 15 0 "[ . 1 . 2]"
1 15 CYS 0.891 0.059 6 0 "[ . 1 . 2]"
1 16 VAL 1.646 0.074 19 0 "[ . 1 . 2]"
1 17 ASP 0.439 0.046 1 0 "[ . 1 . 2]"
1 18 THR 1.060 0.051 12 0 "[ . 1 . 2]"
1 19 VAL 7.709 0.182 3 0 "[ . 1 . 2]"
1 20 PHE 11.349 0.182 3 0 "[ . 1 . 2]"
1 21 GLU 6.469 0.157 15 0 "[ . 1 . 2]"
1 22 GLY 1.374 0.125 11 0 "[ . 1 . 2]"
1 23 ASP 1.394 0.102 14 0 "[ . 1 . 2]"
1 24 MET 0.831 0.071 12 0 "[ . 1 . 2]"
1 25 VAL 2.353 0.136 3 0 "[ . 1 . 2]"
1 26 THR 1.610 0.098 10 0 "[ . 1 . 2]"
1 27 ARG 0.065 0.014 1 0 "[ . 1 . 2]"
1 28 SER 0.783 0.074 19 0 "[ . 1 . 2]"
1 29 CYS 4.137 0.140 8 0 "[ . 1 . 2]"
1 30 GLU 0.603 0.080 3 0 "[ . 1 . 2]"
1 31 LYS 0.379 0.080 3 0 "[ . 1 . 2]"
1 32 THR 0.735 0.043 13 0 "[ . 1 . 2]"
1 33 THR 5.193 0.270 10 0 "[ . 1 . 2]"
1 34 GLY 5.124 0.270 10 0 "[ . 1 . 2]"
1 35 ASN 0.709 0.088 16 0 "[ . 1 . 2]"
1 36 PHE 2.062 0.108 14 0 "[ . 1 . 2]"
1 37 THR 1.120 0.146 19 0 "[ . 1 . 2]"
1 38 GLU 1.107 0.146 19 0 "[ . 1 . 2]"
1 39 CYS 0.837 0.067 15 0 "[ . 1 . 2]"
1 40 PRO 1.274 0.125 8 0 "[ . 1 . 2]"
1 41 GLY 1.485 0.125 8 0 "[ . 1 . 2]"
1 42 LEU 0.479 0.030 3 0 "[ . 1 . 2]"
1 43 THR 0.269 0.090 10 0 "[ . 1 . 2]"
1 44 PRO 0.783 0.090 10 0 "[ . 1 . 2]"
1 45 ILE 0.761 0.065 9 0 "[ . 1 . 2]"
1 46 ALA 0.154 0.040 3 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 9 CYS HA 1 32 THR H 4.000 . 5.500 5.401 4.659 5.518 0.018 13 0 "[ . 1 . 2]" 1
2 1 3 CYS HA 1 8 ASP HB3 4.000 . 5.500 3.388 2.463 4.732 . 0 0 "[ . 1 . 2]" 1
3 1 3 CYS HA 1 8 ASP HB2 4.000 . 5.500 2.970 2.343 5.466 . 0 0 "[ . 1 . 2]" 1
4 1 10 ALA MB 1 13 GLU HB3 4.000 . 5.000 3.613 3.536 3.666 . 0 0 "[ . 1 . 2]" 1
5 1 10 ALA MB 1 13 GLU HB2 3.000 . 4.000 2.252 2.210 2.280 . 0 0 "[ . 1 . 2]" 1
6 1 10 ALA MB 1 13 GLU H 4.000 . 5.000 2.151 1.992 2.892 . 0 0 "[ . 1 . 2]" 1
7 1 10 ALA H 1 10 ALA HA 3.000 . 3.500 2.840 2.821 2.857 . 0 0 "[ . 1 . 2]" 1
8 1 10 ALA H 1 11 ALA H 4.000 . 5.000 4.337 4.315 4.351 . 0 0 "[ . 1 . 2]" 1
9 1 10 ALA H 1 13 GLU HB3 3.000 . 4.000 3.845 3.660 4.007 0.007 13 0 "[ . 1 . 2]" 1
10 1 10 ALA H 1 13 GLU HB2 3.000 . 3.500 2.495 2.351 2.627 . 0 0 "[ . 1 . 2]" 1
11 1 10 ALA H 1 13 GLU HG3 4.000 . 5.500 4.662 4.304 4.959 . 0 0 "[ . 1 . 2]" 1
12 1 10 ALA H 1 13 GLU H 4.000 . 4.500 3.869 3.670 4.039 . 0 0 "[ . 1 . 2]" 1
13 1 9 CYS H 1 10 ALA H 4.000 . 5.000 2.624 2.588 2.655 . 0 0 "[ . 1 . 2]" 1
14 1 11 ALA H 1 11 ALA HA 3.000 . 3.500 2.813 2.808 2.816 . 0 0 "[ . 1 . 2]" 1
15 1 11 ALA HA 1 12 ASP H 3.000 . 4.500 3.552 3.538 3.562 . 0 0 "[ . 1 . 2]" 1
16 1 11 ALA HA 1 13 GLU H 4.000 . 5.000 4.425 3.756 4.601 . 0 0 "[ . 1 . 2]" 1
17 1 11 ALA H 1 11 ALA MB 3.000 . 3.500 2.219 2.195 2.235 . 0 0 "[ . 1 . 2]" 1
18 1 11 ALA MB 1 12 ASP HB3 4.000 . 6.000 4.920 3.687 5.191 . 0 0 "[ . 1 . 2]" 1
19 1 11 ALA MB 1 12 ASP HB2 4.000 . 5.000 4.403 4.256 5.007 0.007 4 0 "[ . 1 . 2]" 1
20 1 10 ALA HA 1 11 ALA H 3.000 . 3.500 2.437 2.403 2.468 . 0 0 "[ . 1 . 2]" 1
21 1 10 ALA MB 1 11 ALA H 4.000 . 5.000 2.473 2.370 2.550 . 0 0 "[ . 1 . 2]" 1
22 1 11 ALA H 1 12 ASP H 3.000 . 3.500 2.727 2.699 2.768 . 0 0 "[ . 1 . 2]" 1
23 1 11 ALA H 1 13 GLU H 3.000 . 4.200 3.969 3.909 4.047 . 0 0 "[ . 1 . 2]" 1
24 1 12 ASP H 1 12 ASP HA 3.000 . 3.500 2.899 2.859 2.931 . 0 0 "[ . 1 . 2]" 1
25 1 12 ASP H 1 12 ASP HB3 3.000 . 4.000 3.467 2.761 3.602 . 0 0 "[ . 1 . 2]" 1
26 1 12 ASP H 1 12 ASP HB2 3.000 . 4.000 2.556 2.354 3.643 . 0 0 "[ . 1 . 2]" 1
27 1 32 THR HB 1 33 THR H 4.000 . 5.000 4.278 4.205 4.429 . 0 0 "[ . 1 . 2]" 1
28 1 13 GLU H 1 13 GLU HA 3.000 . 3.500 2.884 2.858 2.975 . 0 0 "[ . 1 . 2]" 1
29 1 13 GLU HA 1 14 CYS H 3.000 . 3.500 2.349 2.297 2.439 . 0 0 "[ . 1 . 2]" 1
30 1 13 GLU H 1 13 GLU HB3 3.000 . 4.000 3.608 3.570 3.730 . 0 0 "[ . 1 . 2]" 1
31 1 13 GLU HB3 1 14 CYS H 4.000 . 5.000 2.571 2.368 2.734 . 0 0 "[ . 1 . 2]" 1
32 1 13 GLU H 1 13 GLU HB2 3.000 . 4.500 2.438 2.377 2.544 . 0 0 "[ . 1 . 2]" 1
33 1 13 GLU HB2 1 14 CYS H 3.000 . 4.000 3.764 3.530 3.891 . 0 0 "[ . 1 . 2]" 1
34 1 10 ALA MB 1 13 GLU HG3 4.000 . 5.000 2.416 2.263 2.604 . 0 0 "[ . 1 . 2]" 1
35 1 12 ASP H 1 13 GLU H 3.000 . 3.500 2.441 2.341 2.622 . 0 0 "[ . 1 . 2]" 1
36 1 13 GLU H 1 14 CYS H 4.000 . 5.000 4.610 4.504 4.636 . 0 0 "[ . 1 . 2]" 1
37 1 14 CYS HA 1 14 CYS HB3 2.500 . 3.200 2.984 2.553 3.030 . 0 0 "[ . 1 . 2]" 1
38 1 14 CYS HA 1 14 CYS HB2 2.500 . 2.700 2.428 2.326 2.469 . 0 0 "[ . 1 . 2]" 1
39 1 14 CYS H 1 14 CYS HA 3.000 . 3.500 2.966 2.955 2.973 . 0 0 "[ . 1 . 2]" 1
40 1 14 CYS HA 1 15 CYS H 3.000 . 3.500 2.303 2.213 2.477 . 0 0 "[ . 1 . 2]" 1
41 1 6 ASN HB3 1 14 CYS HA 4.000 . 5.000 4.493 2.343 5.000 0.000 16 0 "[ . 1 . 2]" 1
42 1 14 CYS H 1 14 CYS HB3 3.000 . 3.500 2.532 2.431 2.838 . 0 0 "[ . 1 . 2]" 1
43 1 14 CYS HB3 1 15 CYS H 3.000 . 4.000 3.870 3.712 4.011 0.011 10 0 "[ . 1 . 2]" 1
44 1 14 CYS H 1 14 CYS HB2 3.000 . 4.000 3.082 2.867 3.757 . 0 0 "[ . 1 . 2]" 1
45 1 14 CYS HB2 1 15 CYS H 4.000 . 5.000 3.767 2.362 4.030 . 0 0 "[ . 1 . 2]" 1
46 1 14 CYS H 1 15 CYS H 4.000 . 5.000 4.523 4.413 4.562 . 0 0 "[ . 1 . 2]" 1
47 1 14 CYS H 1 29 CYS HA 3.000 . 4.500 4.483 4.346 4.546 0.046 13 0 "[ . 1 . 2]" 1
48 1 14 CYS H 1 30 GLU H 2.500 . 3.200 3.161 2.791 3.235 0.035 9 0 "[ . 1 . 2]" 1
49 1 15 CYS H 1 15 CYS HA 3.000 . 3.500 2.939 2.902 2.961 . 0 0 "[ . 1 . 2]" 1
50 1 15 CYS HA 1 16 VAL H 3.000 . 3.500 2.184 2.151 2.294 . 0 0 "[ . 1 . 2]" 1
51 1 15 CYS HA 1 29 CYS HA 3.000 . 3.200 2.650 2.344 2.855 . 0 0 "[ . 1 . 2]" 1
52 1 15 CYS HA 1 29 CYS HB3 3.000 . 4.500 4.483 4.288 4.519 0.019 17 0 "[ . 1 . 2]" 1
53 1 15 CYS HA 1 30 GLU H 4.000 . 4.500 4.331 3.862 4.511 0.011 15 0 "[ . 1 . 2]" 1
54 1 15 CYS H 1 15 CYS QB 3.000 . 3.500 2.718 2.613 2.988 . 0 0 "[ . 1 . 2]" 1
55 1 15 CYS QB 1 16 VAL H 4.000 . 5.000 3.698 2.703 3.814 . 0 0 "[ . 1 . 2]" 1
56 1 16 VAL H 1 16 VAL HA 3.000 . 3.500 2.928 2.864 2.959 . 0 0 "[ . 1 . 2]" 1
57 1 16 VAL HA 1 17 ASP H 3.000 . 3.500 2.148 2.128 2.169 . 0 0 "[ . 1 . 2]" 1
58 1 16 VAL HB 1 17 ASP H 3.000 . 4.500 4.263 4.188 4.418 . 0 0 "[ . 1 . 2]" 1
59 1 15 CYS HA 1 16 VAL MG1 4.000 . 5.500 3.666 3.486 3.842 . 0 0 "[ . 1 . 2]" 1
60 1 16 VAL H 1 16 VAL MG1 3.000 . 4.500 2.254 2.157 2.497 . 0 0 "[ . 1 . 2]" 1
61 1 16 VAL MG1 1 29 CYS HA 4.000 . 5.000 4.358 4.112 4.621 . 0 0 "[ . 1 . 2]" 1
62 1 16 VAL MG1 1 40 PRO HD3 4.000 . 5.000 4.887 4.348 5.020 0.020 15 0 "[ . 1 . 2]" 1
63 1 16 VAL MG1 1 40 PRO HD2 4.000 . 5.500 3.471 2.884 3.886 . 0 0 "[ . 1 . 2]" 1
64 1 15 CYS H 1 16 VAL MG2 4.000 . 5.500 5.538 5.513 5.559 0.059 6 0 "[ . 1 . 2]" 1
65 1 15 CYS H 1 16 VAL H 4.000 . 5.000 4.207 4.103 4.412 . 0 0 "[ . 1 . 2]" 1
66 1 16 VAL H 1 16 VAL HB 3.000 . 3.500 3.288 3.103 3.389 . 0 0 "[ . 1 . 2]" 1
67 1 16 VAL H 1 28 SER H 2.500 . 3.200 3.238 3.207 3.274 0.074 19 0 "[ . 1 . 2]" 1
68 1 16 VAL H 1 28 SER O 2.500 . 2.700 2.152 2.063 2.350 . 0 0 "[ . 1 . 2]" 1
69 1 16 VAL H 1 29 CYS HA 3.000 . 4.000 3.893 3.645 4.015 0.015 16 0 "[ . 1 . 2]" 1
70 1 17 ASP HA 1 17 ASP HB2 3.000 . 3.500 3.023 3.017 3.027 . 0 0 "[ . 1 . 2]" 1
71 1 17 ASP H 1 17 ASP HA 3.000 . 3.500 2.943 2.870 2.971 . 0 0 "[ . 1 . 2]" 1
72 1 17 ASP HA 1 18 THR H 3.000 . 3.500 2.134 2.107 2.176 . 0 0 "[ . 1 . 2]" 1
73 1 17 ASP HA 1 27 ARG QB 4.000 . 5.000 3.198 2.400 3.780 . 0 0 "[ . 1 . 2]" 1
74 1 17 ASP HA 1 27 ARG QG 4.000 2.800 5.000 3.799 2.786 5.006 0.014 1 0 "[ . 1 . 2]" 1
75 1 17 ASP HA 1 28 SER H 3.000 . 4.000 3.361 3.170 3.734 . 0 0 "[ . 1 . 2]" 1
76 1 17 ASP H 1 17 ASP QB 3.000 . 3.500 2.403 2.337 2.545 . 0 0 "[ . 1 . 2]" 1
77 1 17 ASP HB3 1 18 THR H 3.000 . 3.500 3.426 3.057 3.503 0.003 13 0 "[ . 1 . 2]" 1
78 1 17 ASP HB2 1 18 THR H 4.000 . 5.000 4.299 4.099 4.372 . 0 0 "[ . 1 . 2]" 1
79 1 18 THR HA 1 18 THR HB 2.500 . 2.700 2.551 2.490 2.687 . 0 0 "[ . 1 . 2]" 1
80 1 18 THR H 1 18 THR HA 3.000 . 3.500 2.961 2.951 2.971 . 0 0 "[ . 1 . 2]" 1
81 1 18 THR HA 1 19 VAL H 3.000 . 3.500 2.393 2.341 2.433 . 0 0 "[ . 1 . 2]" 1
82 1 18 THR H 1 18 THR HB 4.000 . 5.000 3.649 3.529 3.752 . 0 0 "[ . 1 . 2]" 1
83 1 18 THR HB 1 19 VAL H 3.000 . 4.000 2.460 2.349 2.668 . 0 0 "[ . 1 . 2]" 1
84 1 18 THR HB 1 20 PHE QD 4.000 . 5.000 3.725 3.661 4.137 . 0 0 "[ . 1 . 2]" 1
85 1 18 THR HB 1 20 PHE HE1 4.000 . 5.000 4.408 4.281 4.488 . 0 0 "[ . 1 . 2]" 1
86 1 17 ASP HA 1 18 THR MG 4.000 . 5.000 3.954 3.769 4.339 . 0 0 "[ . 1 . 2]" 1
87 1 17 ASP H 1 18 THR MG 4.000 . 5.000 4.556 4.130 4.997 . 0 0 "[ . 1 . 2]" 1
88 1 18 THR MG 1 19 VAL H 4.000 . 4.500 3.510 3.268 3.622 . 0 0 "[ . 1 . 2]" 1
89 1 18 THR MG 1 20 PHE QD 4.000 . 5.000 5.037 5.024 5.051 0.051 12 0 "[ . 1 . 2]" 1
90 1 18 THR MG 1 20 PHE QE 4.000 . 5.500 5.479 5.356 5.522 0.022 11 0 "[ . 1 . 2]" 1
91 1 18 THR MG 1 28 SER H 4.000 . 5.500 4.732 4.190 5.195 . 0 0 "[ . 1 . 2]" 1
92 1 17 ASP H 1 18 THR H 4.000 . 5.000 4.409 4.325 4.539 . 0 0 "[ . 1 . 2]" 1
93 1 18 THR H 1 19 VAL H 4.000 . 5.000 4.519 4.448 4.556 . 0 0 "[ . 1 . 2]" 1
94 1 18 THR H 1 27 ARG HA 3.000 . 3.500 2.459 2.204 2.719 . 0 0 "[ . 1 . 2]" 1
95 1 19 VAL H 1 19 VAL HA 3.000 . 3.500 2.757 2.742 2.773 . 0 0 "[ . 1 . 2]" 1
96 1 19 VAL HA 1 20 PHE QD 4.000 . 5.000 2.832 2.725 3.333 . 0 0 "[ . 1 . 2]" 1
97 1 19 VAL HA 1 20 PHE H 3.000 . 3.500 2.022 2.004 2.034 . 0 0 "[ . 1 . 2]" 1
98 1 18 THR HA 1 21 GLU H 4.000 . 5.000 4.516 4.008 5.037 0.037 18 0 "[ . 1 . 2]" 1
99 1 19 VAL H 1 19 VAL HB 4.000 . 5.000 3.679 3.641 3.710 . 0 0 "[ . 1 . 2]" 1
100 1 24 MET HA 1 25 VAL HB 4.000 . 5.500 4.649 4.476 5.571 0.071 12 0 "[ . 1 . 2]" 1
101 1 17 ASP HB2 1 19 VAL MG1 4.000 . 5.000 4.913 4.619 5.018 0.018 6 0 "[ . 1 . 2]" 1
102 1 17 ASP HB3 1 19 VAL MG1 4.000 . 5.000 4.358 4.170 4.617 . 0 0 "[ . 1 . 2]" 1
103 1 17 ASP HB3 1 25 VAL MG2 4.000 . 6.000 5.934 5.544 6.028 0.028 15 0 "[ . 1 . 2]" 1
104 1 19 VAL MG2 1 20 PHE HE1 4.000 . 5.000 4.991 4.926 5.041 0.041 3 0 "[ . 1 . 2]" 1
105 1 19 VAL MG2 1 20 PHE HA 4.000 . 5.500 3.854 3.795 4.052 . 0 0 "[ . 1 . 2]" 1
106 1 19 VAL MG2 1 20 PHE HB3 4.000 . 5.000 5.117 5.105 5.134 0.134 19 0 "[ . 1 . 2]" 1
107 1 19 VAL MG2 1 20 PHE HD1 4.000 . 5.000 4.280 4.203 4.602 . 0 0 "[ . 1 . 2]" 1
108 1 19 VAL MG2 1 20 PHE H 4.000 . 4.200 2.719 2.680 2.755 . 0 0 "[ . 1 . 2]" 1
109 1 2 LEU H 1 2 LEU HA 3.000 . 3.500 2.886 2.820 2.974 . 0 0 "[ . 1 . 2]" 1
110 1 2 LEU HA 1 3 CYS H 3.000 . 3.500 2.321 2.221 3.527 0.027 2 0 "[ . 1 . 2]" 1
111 1 2 LEU H 1 2 LEU HB2 3.000 . 3.500 2.519 2.343 2.657 . 0 0 "[ . 1 . 2]" 1
112 1 2 LEU QD 1 3 CYS H 4.000 . 5.000 3.395 3.328 3.643 . 0 0 "[ . 1 . 2]" 1
113 1 1 GLY QA 1 2 LEU H 3.000 . 3.500 2.477 2.130 2.917 . 0 0 "[ . 1 . 2]" 1
114 1 2 LEU H 1 2 LEU HB3 3.000 . 4.500 3.625 3.570 3.779 . 0 0 "[ . 1 . 2]" 1
115 1 2 LEU H 1 3 CYS H 4.000 . 5.000 4.504 2.655 4.634 . 0 0 "[ . 1 . 2]" 1
116 1 20 PHE HA 1 21 GLU HA 4.000 . 5.000 4.569 4.543 4.585 . 0 0 "[ . 1 . 2]" 1
117 1 20 PHE HA 1 21 GLU H 3.000 . 3.700 3.531 3.424 3.589 . 0 0 "[ . 1 . 2]" 1
118 1 20 PHE QB 1 20 PHE QE 4.000 . 5.000 3.972 3.963 3.975 . 0 0 "[ . 1 . 2]" 1
119 1 20 PHE HB3 1 21 GLU H 3.000 . 4.000 3.616 3.276 3.884 . 0 0 "[ . 1 . 2]" 1
120 1 20 PHE HB2 1 21 GLU H 3.000 . 3.500 2.521 1.839 3.055 . 0 0 "[ . 1 . 2]" 1
121 1 20 PHE HD2 1 21 GLU H 4.000 . 5.000 2.313 1.799 2.805 0.001 11 0 "[ . 1 . 2]" 1
122 1 20 PHE HE2 1 21 GLU H 4.000 . 5.000 3.917 3.731 4.145 . 0 0 "[ . 1 . 2]" 1
123 1 19 VAL HB 1 20 PHE H 4.000 . 5.000 4.136 4.092 4.178 . 0 0 "[ . 1 . 2]" 1
124 1 19 VAL H 1 20 PHE H 3.000 . 3.500 3.666 3.649 3.682 0.182 3 0 "[ . 1 . 2]" 1
125 1 20 PHE H 1 20 PHE QB 3.000 . 3.500 2.941 2.896 2.975 . 0 0 "[ . 1 . 2]" 1
126 1 20 PHE H 1 21 GLU H 3.000 . 4.500 2.735 2.368 3.277 . 0 0 "[ . 1 . 2]" 1
127 1 20 PHE H 1 25 VAL HA 4.000 . 5.000 4.219 3.913 4.347 . 0 0 "[ . 1 . 2]" 1
128 1 21 GLU H 1 21 GLU HA 2.500 . 3.000 2.920 2.849 2.951 . 0 0 "[ . 1 . 2]" 1
129 1 21 GLU HA 1 22 GLY H 3.000 . 3.500 2.891 2.522 3.561 0.061 12 0 "[ . 1 . 2]" 1
130 1 21 GLU H 1 21 GLU QB 2.500 . 3.400 2.464 2.067 2.748 . 0 0 "[ . 1 . 2]" 1
131 1 21 GLU HB3 1 22 GLY H 3.000 . 3.500 3.433 2.371 3.625 0.125 11 0 "[ . 1 . 2]" 1
132 1 19 VAL QG 1 22 GLY H 4.000 . 6.000 4.267 2.671 5.163 . 0 0 "[ . 1 . 2]" 1
133 1 21 GLU H 1 21 GLU HB2 3.000 . 3.500 3.413 2.890 3.657 0.157 15 0 "[ . 1 . 2]" 1
134 1 20 PHE HA 1 21 GLU HB3 4.000 . 5.500 5.264 5.100 5.481 . 0 0 "[ . 1 . 2]" 1
135 1 20 PHE HB3 1 21 GLU HB3 4.000 . 5.000 5.125 5.047 5.151 0.151 9 0 "[ . 1 . 2]" 1
136 1 20 PHE HB2 1 21 GLU HB3 4.000 . 5.000 3.474 3.356 3.558 . 0 0 "[ . 1 . 2]" 1
137 1 20 PHE HD2 1 21 GLU HG2 4.000 . 5.000 3.154 2.309 4.722 . 0 0 "[ . 1 . 2]" 1
138 1 20 PHE HD2 1 21 GLU HB3 4.000 . 5.000 2.592 2.292 3.119 . 0 0 "[ . 1 . 2]" 1
139 1 20 PHE HE2 1 21 GLU HB3 4.000 . 5.000 4.241 3.747 5.001 0.001 14 0 "[ . 1 . 2]" 1
140 1 20 PHE QE 1 26 THR MG 4.000 . 5.000 3.603 3.407 3.761 . 0 0 "[ . 1 . 2]" 1
141 1 20 PHE QD 1 25 VAL HA 4.000 . 5.000 4.999 4.811 5.060 0.060 1 0 "[ . 1 . 2]" 1
142 1 20 PHE QD 1 26 THR MG 4.000 . 5.000 4.916 4.806 5.020 0.020 14 0 "[ . 1 . 2]" 1
143 1 20 PHE QD 1 25 VAL MG1 4.000 . 5.500 5.571 5.543 5.610 0.110 14 0 "[ . 1 . 2]" 1
144 1 20 PHE QE 1 25 VAL MG1 4.000 . 5.500 5.127 5.012 5.386 . 0 0 "[ . 1 . 2]" 1
145 1 20 PHE QE 1 45 ILE MD 4.000 . 5.500 3.044 2.229 4.487 . 0 0 "[ . 1 . 2]" 1
146 1 20 PHE QD 1 45 ILE MD 4.000 . 5.500 4.099 2.793 5.512 0.012 7 0 "[ . 1 . 2]" 1
147 1 21 GLU H 1 22 GLY H 3.000 . 4.500 3.717 2.407 4.424 . 0 0 "[ . 1 . 2]" 1
148 1 22 GLY HA3 1 23 ASP H 3.000 . 3.500 3.173 3.068 3.275 . 0 0 "[ . 1 . 2]" 1
149 1 22 GLY HA2 1 23 ASP H 3.000 . 3.500 3.386 3.326 3.450 . 0 0 "[ . 1 . 2]" 1
150 1 22 GLY HA3 1 24 MET H 4.000 . 5.000 4.860 4.735 4.962 . 0 0 "[ . 1 . 2]" 1
151 1 22 GLY HA2 1 24 MET H 4.000 . 4.500 4.062 3.807 4.224 . 0 0 "[ . 1 . 2]" 1
152 1 22 GLY H 1 22 GLY HA3 2.500 . 3.000 2.570 2.354 2.971 . 0 0 "[ . 1 . 2]" 1
153 1 22 GLY H 1 22 GLY HA2 3.000 . 3.500 2.763 2.364 2.947 . 0 0 "[ . 1 . 2]" 1
154 1 23 ASP H 1 23 ASP HA 2.500 . 3.500 2.812 2.803 2.823 . 0 0 "[ . 1 . 2]" 1
155 1 23 ASP HA 1 24 MET H 3.000 . 3.500 3.529 3.508 3.542 0.042 7 0 "[ . 1 . 2]" 1
156 1 23 ASP H 1 23 ASP QB 3.000 . 3.500 2.296 2.238 2.378 . 0 0 "[ . 1 . 2]" 1
157 1 23 ASP QB 1 24 MET H 4.000 . 5.000 2.515 2.445 2.608 . 0 0 "[ . 1 . 2]" 1
158 1 23 ASP H 1 24 MET H 3.000 . 3.500 2.682 2.615 2.732 . 0 0 "[ . 1 . 2]" 1
159 1 33 THR HA 1 34 GLY H 3.000 . 3.500 2.197 2.036 2.638 . 0 0 "[ . 1 . 2]" 1
160 1 33 THR HB 1 34 GLY H 3.000 . 4.000 4.037 4.002 4.160 0.160 7 0 "[ . 1 . 2]" 1
161 1 33 THR MG 1 34 GLY H 4.000 . 5.000 3.985 2.660 4.146 . 0 0 "[ . 1 . 2]" 1
162 1 24 MET H 1 24 MET HA 3.000 . 3.500 2.917 2.877 2.963 . 0 0 "[ . 1 . 2]" 1
163 1 20 PHE H 1 24 MET H 4.000 . 6.000 5.532 5.130 5.784 . 0 0 "[ . 1 . 2]" 1
164 1 20 PHE H 1 24 MET ME 4.000 . 6.000 5.441 4.837 6.029 0.029 14 0 "[ . 1 . 2]" 1
165 1 24 MET ME 1 45 ILE MD 4.000 . 6.000 3.564 2.186 5.998 . 0 0 "[ . 1 . 2]" 1
166 1 20 PHE QE 1 24 MET ME 4.000 . 4.500 3.025 2.366 3.436 . 0 0 "[ . 1 . 2]" 1
167 1 20 PHE QD 1 24 MET ME 4.000 . 5.000 4.608 4.069 5.012 0.012 11 0 "[ . 1 . 2]" 1
168 1 21 GLU H 1 24 MET H 4.000 . 5.000 4.546 3.964 4.981 . 0 0 "[ . 1 . 2]" 1
169 1 22 GLY H 1 24 MET H 4.000 . 5.000 4.098 3.179 4.518 . 0 0 "[ . 1 . 2]" 1
170 1 24 MET H 1 24 MET HB3 3.000 . 4.000 3.241 2.762 3.864 . 0 0 "[ . 1 . 2]" 1
171 1 24 MET H 1 24 MET HB2 3.000 . 4.000 3.507 2.671 3.996 . 0 0 "[ . 1 . 2]" 1
172 1 24 MET H 1 25 VAL H 4.000 . 5.000 4.225 3.815 4.436 . 0 0 "[ . 1 . 2]" 1
173 1 25 VAL H 1 25 VAL HB 3.000 . 3.500 2.643 2.455 3.636 0.136 3 0 "[ . 1 . 2]" 1
174 1 20 PHE QD 1 23 ASP QB 4.000 . 6.000 4.840 3.838 5.301 . 0 0 "[ . 1 . 2]" 1
175 1 21 GLU H 1 23 ASP QB 4.000 . 5.000 4.981 4.659 5.102 0.102 14 0 "[ . 1 . 2]" 1
176 1 24 MET HA 1 25 VAL H 3.000 . 3.500 2.300 2.165 2.455 . 0 0 "[ . 1 . 2]" 1
177 1 24 MET HB3 1 25 VAL H 3.000 . 4.500 3.882 2.682 4.427 . 0 0 "[ . 1 . 2]" 1
178 1 24 MET HB2 1 25 VAL H 3.000 . 4.500 3.480 2.298 4.492 . 0 0 "[ . 1 . 2]" 1
179 1 25 VAL H 1 25 VAL HA 3.000 . 3.500 2.930 2.818 2.976 . 0 0 "[ . 1 . 2]" 1
180 1 25 VAL H 1 25 VAL MG1 4.000 . 5.000 3.695 2.775 3.863 . 0 0 "[ . 1 . 2]" 1
181 1 25 VAL H 1 25 VAL MG2 4.000 . 5.000 2.533 1.803 2.948 . 0 0 "[ . 1 . 2]" 1
182 1 26 THR HA 1 26 THR HB 3.000 . 3.500 3.023 3.021 3.028 . 0 0 "[ . 1 . 2]" 1
183 1 26 THR H 1 26 THR HA 3.000 . 3.500 2.968 2.959 2.971 . 0 0 "[ . 1 . 2]" 1
184 1 26 THR HA 1 27 ARG QB 4.000 . 5.000 4.319 4.251 4.373 . 0 0 "[ . 1 . 2]" 1
185 1 26 THR HA 1 27 ARG QG 4.000 . 5.000 3.644 3.529 3.716 . 0 0 "[ . 1 . 2]" 1
186 1 26 THR HA 1 27 ARG H 3.000 . 3.500 2.179 2.156 2.230 . 0 0 "[ . 1 . 2]" 1
187 1 19 VAL HB 1 26 THR HB 4.000 . 5.000 5.078 5.054 5.098 0.098 10 0 "[ . 1 . 2]" 1
188 1 19 VAL QG 1 26 THR HB 4.000 . 5.000 4.895 4.870 4.919 . 0 0 "[ . 1 . 2]" 1
189 1 26 THR HB 1 45 ILE MD 4.000 . 5.500 4.297 2.937 5.440 . 0 0 "[ . 1 . 2]" 1
190 1 26 THR H 1 26 THR HB 3.000 . 3.500 2.549 2.435 2.712 . 0 0 "[ . 1 . 2]" 1
191 1 26 THR HB 1 27 ARG H 4.000 . 5.000 4.116 3.948 4.214 . 0 0 "[ . 1 . 2]" 1
192 1 18 THR HB 1 26 THR MG 4.000 . 5.000 3.721 3.322 3.930 . 0 0 "[ . 1 . 2]" 1
193 1 26 THR MG 1 27 ARG H 3.000 . 4.000 2.448 2.283 2.571 . 0 0 "[ . 1 . 2]" 1
194 1 26 THR MG 1 28 SER QB 4.000 . 6.000 4.207 3.600 4.784 . 0 0 "[ . 1 . 2]" 1
195 1 18 THR H 1 26 THR H 4.000 . 5.000 4.194 3.891 4.411 . 0 0 "[ . 1 . 2]" 1
196 1 19 VAL HA 1 26 THR H 4.000 . 5.000 2.900 2.767 3.067 . 0 0 "[ . 1 . 2]" 1
197 1 25 VAL HA 1 26 THR H 4.000 . 5.000 2.210 2.166 2.324 . 0 0 "[ . 1 . 2]" 1
198 1 25 VAL QG 1 26 THR H 4.000 . 6.000 2.174 1.953 3.242 . 0 0 "[ . 1 . 2]" 1
199 1 25 VAL H 1 26 THR H 4.000 . 5.000 4.505 4.375 4.614 . 0 0 "[ . 1 . 2]" 1
200 1 26 THR H 1 27 ARG H 4.000 . 5.000 4.419 4.384 4.452 . 0 0 "[ . 1 . 2]" 1
201 1 17 ASP HA 1 27 ARG HA 3.000 . 3.100 2.396 2.302 2.668 . 0 0 "[ . 1 . 2]" 1
202 1 27 ARG HA 1 27 ARG QB 2.500 . 2.700 2.280 2.191 2.377 . 0 0 "[ . 1 . 2]" 1
203 1 27 ARG HA 1 28 SER H 3.000 . 3.500 2.341 2.268 2.412 . 0 0 "[ . 1 . 2]" 1
204 1 27 ARG QB 1 27 ARG HD2 3.000 . 3.500 2.470 2.305 3.298 . 0 0 "[ . 1 . 2]" 1
205 1 27 ARG H 1 27 ARG QB 3.000 . 3.500 2.861 2.592 3.173 . 0 0 "[ . 1 . 2]" 1
206 1 27 ARG QB 1 28 SER H 3.000 . 3.500 2.664 2.467 2.851 . 0 0 "[ . 1 . 2]" 1
207 1 27 ARG HD2 1 27 ARG QG 2.500 . 2.700 2.357 2.195 2.388 . 0 0 "[ . 1 . 2]" 1
208 1 27 ARG QB 1 27 ARG HE 4.000 . 5.000 3.250 2.132 4.103 . 0 0 "[ . 1 . 2]" 1
209 1 27 ARG H 1 27 ARG QG 3.000 . 3.500 2.554 2.113 2.934 . 0 0 "[ . 1 . 2]" 1
210 1 27 ARG H 1 28 SER H 3.000 . 4.500 4.440 4.400 4.490 . 0 0 "[ . 1 . 2]" 1
211 1 28 SER HA 1 28 SER QB 2.500 . 2.700 2.336 2.186 2.375 . 0 0 "[ . 1 . 2]" 1
212 1 28 SER H 1 28 SER HA 3.000 . 3.500 2.947 2.918 2.968 . 0 0 "[ . 1 . 2]" 1
213 1 28 SER HA 1 29 CYS H 3.000 . 3.500 2.260 2.214 2.379 . 0 0 "[ . 1 . 2]" 1
214 1 16 VAL MG1 1 28 SER QB 4.000 . 5.500 2.339 2.033 3.521 . 0 0 "[ . 1 . 2]" 1
215 1 28 SER H 1 28 SER QB 3.000 . 3.500 2.757 2.643 3.155 . 0 0 "[ . 1 . 2]" 1
216 1 28 SER QB 1 29 CYS QB 4.000 . 5.000 4.559 4.416 4.756 . 0 0 "[ . 1 . 2]" 1
217 1 28 SER QB 1 29 CYS H 3.000 . 3.500 2.968 2.468 3.521 0.021 4 0 "[ . 1 . 2]" 1
218 1 29 CYS HA 1 29 CYS HB2 3.000 . 3.500 2.672 2.643 2.722 . 0 0 "[ . 1 . 2]" 1
219 1 29 CYS H 1 29 CYS HA 3.000 . 3.500 2.834 2.807 2.861 . 0 0 "[ . 1 . 2]" 1
220 1 29 CYS HA 1 30 GLU H 3.000 . 3.500 2.173 2.148 2.218 . 0 0 "[ . 1 . 2]" 1
221 1 29 CYS H 1 29 CYS HB3 3.000 . 3.500 3.380 3.289 3.485 . 0 0 "[ . 1 . 2]" 1
222 1 29 CYS HB3 1 30 GLU H 4.000 . 5.000 4.011 3.813 4.269 . 0 0 "[ . 1 . 2]" 1
223 1 29 CYS H 1 29 CYS HB2 3.000 . 3.500 3.271 3.239 3.324 . 0 0 "[ . 1 . 2]" 1
224 1 29 CYS HB2 1 30 GLU H 4.000 . 5.000 4.483 4.344 4.646 . 0 0 "[ . 1 . 2]" 1
225 1 28 SER H 1 29 CYS H 4.000 . 5.000 4.392 4.344 4.437 . 0 0 "[ . 1 . 2]" 1
226 1 29 CYS H 1 30 GLU H 4.000 . 5.000 3.929 3.557 4.106 . 0 0 "[ . 1 . 2]" 1
227 1 3 CYS HA 1 17 ASP H 4.000 . 6.000 5.920 5.535 6.046 0.046 1 0 "[ . 1 . 2]" 1
228 1 3 CYS HA 1 4 SER H 3.000 . 3.500 2.477 2.129 3.535 0.035 11 0 "[ . 1 . 2]" 1
229 1 3 CYS HB3 1 15 CYS QB 4.000 . 5.000 2.491 2.320 4.358 . 0 0 "[ . 1 . 2]" 1
230 1 3 CYS H 1 3 CYS HB3 3.000 . 4.000 3.595 3.509 3.625 . 0 0 "[ . 1 . 2]" 1
231 1 3 CYS HB3 1 8 ASP HB3 3.000 . 4.000 3.475 2.336 4.017 0.017 16 0 "[ . 1 . 2]" 1
232 1 3 CYS HB3 1 8 ASP HB2 3.000 . 4.000 2.776 2.346 3.937 . 0 0 "[ . 1 . 2]" 1
233 1 3 CYS HB2 1 15 CYS QB 4.000 . 5.000 3.668 2.674 4.870 . 0 0 "[ . 1 . 2]" 1
234 1 3 CYS H 1 3 CYS HB2 3.000 . 4.000 2.420 2.203 2.498 . 0 0 "[ . 1 . 2]" 1
235 1 3 CYS HB3 1 4 SER H 3.000 . 4.000 3.369 2.067 3.788 . 0 0 "[ . 1 . 2]" 1
236 1 3 CYS HB2 1 4 SER H 4.000 . 5.000 3.894 2.602 4.506 . 0 0 "[ . 1 . 2]" 1
237 1 3 CYS HB2 1 8 ASP HB3 4.000 . 5.500 4.945 3.827 5.297 . 0 0 "[ . 1 . 2]" 1
238 1 3 CYS HB2 1 8 ASP HB2 4.000 . 5.500 4.323 4.034 5.518 0.018 18 0 "[ . 1 . 2]" 1
239 1 2 LEU HB3 1 3 CYS H 3.000 . 4.000 2.900 2.738 3.550 . 0 0 "[ . 1 . 2]" 1
240 1 2 LEU HB2 1 3 CYS H 4.000 . 5.000 3.832 2.734 4.009 . 0 0 "[ . 1 . 2]" 1
241 1 30 GLU HA 1 31 LYS H 4.000 . 5.000 2.270 2.143 2.410 . 0 0 "[ . 1 . 2]" 1
242 1 30 GLU HB3 1 30 GLU QG 2.500 . 2.700 2.388 2.194 2.416 . 0 0 "[ . 1 . 2]" 1
243 1 30 GLU H 1 30 GLU HB3 4.000 . 5.000 3.568 2.687 3.719 . 0 0 "[ . 1 . 2]" 1
244 1 30 GLU H 1 30 GLU HB2 3.000 . 3.500 2.577 2.412 3.561 0.061 3 0 "[ . 1 . 2]" 1
245 1 13 GLU HA 1 30 GLU H 4.000 . 5.000 4.932 4.668 5.018 0.018 15 0 "[ . 1 . 2]" 1
246 1 13 GLU HG3 1 31 LYS HA 4.000 . 4.500 3.436 2.326 4.369 . 0 0 "[ . 1 . 2]" 1
247 1 13 GLU HG2 1 31 LYS HA 4.000 . 5.000 3.283 2.347 4.226 . 0 0 "[ . 1 . 2]" 1
248 1 31 LYS HA 1 31 LYS HB3 3.000 . 3.500 2.462 2.349 2.487 . 0 0 "[ . 1 . 2]" 1
249 1 31 LYS HA 1 31 LYS HB2 3.000 . 3.500 3.004 2.567 3.031 . 0 0 "[ . 1 . 2]" 1
250 1 31 LYS H 1 31 LYS HA 3.000 . 4.000 2.960 2.917 2.973 . 0 0 "[ . 1 . 2]" 1
251 1 31 LYS HA 1 32 THR H 3.000 . 3.500 2.232 2.181 2.409 . 0 0 "[ . 1 . 2]" 1
252 1 31 LYS H 1 31 LYS HB3 3.000 . 4.000 3.699 3.029 3.840 . 0 0 "[ . 1 . 2]" 1
253 1 31 LYS HB3 1 32 THR H 3.000 . 3.500 2.990 2.792 3.536 0.036 12 0 "[ . 1 . 2]" 1
254 1 31 LYS H 1 31 LYS HB2 3.000 . 3.500 2.630 2.421 3.571 0.071 12 0 "[ . 1 . 2]" 1
255 1 31 LYS HB2 1 32 THR H 3.000 . 4.000 3.910 2.345 4.043 0.043 13 0 "[ . 1 . 2]" 1
256 1 31 LYS QB 1 31 LYS QD 3.000 . 3.500 2.162 2.128 2.289 . 0 0 "[ . 1 . 2]" 1
257 1 31 LYS QD 1 32 THR H 4.000 . 5.000 4.773 3.799 5.003 0.003 13 0 "[ . 1 . 2]" 1
258 1 31 LYS QG 1 32 THR H 4.000 . 5.000 4.039 3.811 4.656 . 0 0 "[ . 1 . 2]" 1
259 1 31 LYS HB3 1 31 LYS HG2 3.000 . 3.500 2.535 2.458 3.034 . 0 0 "[ . 1 . 2]" 1
260 1 30 GLU HB3 1 31 LYS H 3.000 . 3.500 2.862 2.544 3.580 0.080 3 0 "[ . 1 . 2]" 1
261 1 30 GLU HB2 1 31 LYS H 4.000 . 5.000 3.735 2.385 4.187 . 0 0 "[ . 1 . 2]" 1
262 1 30 GLU H 1 31 LYS H 4.000 . 5.000 4.572 4.454 4.618 . 0 0 "[ . 1 . 2]" 1
263 1 31 LYS H 1 32 THR H 4.000 . 5.000 4.472 4.374 4.595 . 0 0 "[ . 1 . 2]" 1
264 1 32 THR H 1 32 THR HA 2.500 . 3.000 2.905 2.844 2.975 . 0 0 "[ . 1 . 2]" 1
265 1 32 THR HA 1 33 THR H 2.500 . 2.700 2.157 2.127 2.449 . 0 0 "[ . 1 . 2]" 1
266 1 9 CYS HA 1 32 THR MG 4.000 . 6.000 5.742 4.089 6.023 0.023 5 0 "[ . 1 . 2]" 1
267 1 31 LYS HA 1 32 THR MG 4.000 . 6.000 5.352 3.354 5.467 . 0 0 "[ . 1 . 2]" 1
268 1 32 THR MG 1 36 PHE HA 4.000 . 5.000 3.232 2.338 4.066 . 0 0 "[ . 1 . 2]" 1
269 1 32 THR MG 1 36 PHE QE 4.000 . 5.000 2.390 2.199 2.616 . 0 0 "[ . 1 . 2]" 1
270 1 10 ALA MB 1 32 THR H 4.000 . 5.000 4.388 3.848 4.809 . 0 0 "[ . 1 . 2]" 1
271 1 13 GLU QG 1 32 THR H 4.000 . 5.000 2.743 2.277 3.022 . 0 0 "[ . 1 . 2]" 1
272 1 13 GLU HG3 1 32 THR H 4.000 . 4.500 3.232 2.511 3.812 . 0 0 "[ . 1 . 2]" 1
273 1 32 THR H 1 32 THR HB 4.000 . 5.000 2.543 2.452 3.600 . 0 0 "[ . 1 . 2]" 1
274 1 32 THR H 1 33 THR H 3.000 . 4.500 4.406 3.801 4.520 0.020 2 0 "[ . 1 . 2]" 1
275 1 33 THR H 1 33 THR HA 2.500 . 3.000 2.913 2.895 2.952 . 0 0 "[ . 1 . 2]" 1
276 1 33 THR HA 1 34 GLY HA3 3.000 . 4.000 4.210 4.198 4.270 0.270 10 0 "[ . 1 . 2]" 1
277 1 33 THR MG 1 34 GLY QA 4.000 . 5.000 4.773 3.115 5.016 0.016 4 0 "[ . 1 . 2]" 1
278 1 33 THR H 1 33 THR HB 4.000 . 5.000 3.738 2.685 3.918 . 0 0 "[ . 1 . 2]" 1
279 1 34 GLY QA 1 35 ASN H 3.000 . 4.000 2.733 2.383 2.908 . 0 0 "[ . 1 . 2]" 1
280 1 32 THR MG 1 34 GLY H 4.000 . 5.000 3.353 3.024 4.732 . 0 0 "[ . 1 . 2]" 1
281 1 33 THR H 1 34 GLY H 4.000 . 5.000 3.492 3.208 4.178 . 0 0 "[ . 1 . 2]" 1
282 1 34 GLY H 1 35 ASN H 4.000 . 4.500 3.091 2.461 3.832 . 0 0 "[ . 1 . 2]" 1
283 1 35 ASN HA 1 35 ASN HD22 4.000 . 6.000 4.371 3.614 4.633 . 0 0 "[ . 1 . 2]" 1
284 1 35 ASN H 1 35 ASN HA 3.000 . 3.500 2.939 2.891 2.970 . 0 0 "[ . 1 . 2]" 1
285 1 35 ASN HA 1 36 PHE H 3.000 . 3.500 2.230 2.180 2.290 . 0 0 "[ . 1 . 2]" 1
286 1 35 ASN HB3 1 35 ASN HD21 3.000 . 4.000 3.060 2.596 3.285 . 0 0 "[ . 1 . 2]" 1
287 1 35 ASN HB3 1 35 ASN HD22 4.000 . 5.000 3.846 3.628 3.953 . 0 0 "[ . 1 . 2]" 1
288 1 35 ASN HB2 1 35 ASN HD22 3.000 . 4.000 3.661 3.509 4.088 0.088 16 0 "[ . 1 . 2]" 1
289 1 35 ASN H 1 35 ASN HD21 4.000 . 5.000 4.146 3.825 4.572 . 0 0 "[ . 1 . 2]" 1
290 1 35 ASN H 1 35 ASN HB3 3.000 . 4.500 3.875 3.716 3.981 . 0 0 "[ . 1 . 2]" 1
291 1 35 ASN H 1 35 ASN HB2 3.000 . 3.200 2.809 2.545 3.002 . 0 0 "[ . 1 . 2]" 1
292 1 35 ASN H 1 36 PHE H 4.000 . 5.000 4.353 4.293 4.485 . 0 0 "[ . 1 . 2]" 1
293 1 36 PHE H 1 36 PHE HA 2.500 . 3.000 2.910 2.850 2.946 . 0 0 "[ . 1 . 2]" 1
294 1 36 PHE HA 1 37 THR H 3.000 . 3.500 2.234 2.182 2.291 . 0 0 "[ . 1 . 2]" 1
295 1 36 PHE QD 1 37 THR H 4.000 . 5.000 3.855 3.676 3.992 . 0 0 "[ . 1 . 2]" 1
296 1 35 ASN HB3 1 36 PHE HD1 4.000 . 5.000 4.993 4.819 5.015 0.015 7 0 "[ . 1 . 2]" 1
297 1 35 ASN HB2 1 36 PHE HD1 4.000 . 6.000 5.995 5.934 6.015 0.015 12 0 "[ . 1 . 2]" 1
298 1 32 THR HA 1 36 PHE HD2 4.000 . 5.000 4.406 3.615 5.018 0.018 12 0 "[ . 1 . 2]" 1
299 1 32 THR HB 1 36 PHE HD2 4.000 . 5.000 5.004 4.910 5.020 0.020 13 0 "[ . 1 . 2]" 1
300 1 32 THR MG 1 36 PHE HD2 3.000 . 4.000 3.111 2.614 3.341 . 0 0 "[ . 1 . 2]" 1
301 1 32 THR HB 1 36 PHE HE2 4.000 . 5.000 4.304 3.815 4.946 . 0 0 "[ . 1 . 2]" 1
302 1 35 ASN HB3 1 36 PHE H 4.000 . 4.500 2.955 2.770 3.114 . 0 0 "[ . 1 . 2]" 1
303 1 35 ASN HB2 1 36 PHE H 4.000 . 4.500 3.966 3.836 4.083 . 0 0 "[ . 1 . 2]" 1
304 1 36 PHE H 1 36 PHE HB3 3.000 . 3.500 3.577 3.549 3.608 0.108 14 0 "[ . 1 . 2]" 1
305 1 36 PHE H 1 36 PHE HB2 3.000 . 3.500 2.372 2.328 2.408 . 0 0 "[ . 1 . 2]" 1
306 1 32 THR HA 1 37 THR MG 4.000 . 5.000 4.460 2.932 5.008 0.008 7 0 "[ . 1 . 2]" 1
307 1 36 PHE HA 1 37 THR MG 4.000 . 5.500 3.387 3.161 3.662 . 0 0 "[ . 1 . 2]" 1
308 1 36 PHE HB3 1 37 THR H 4.000 . 5.000 2.962 2.797 3.139 . 0 0 "[ . 1 . 2]" 1
309 1 36 PHE HB2 1 37 THR H 4.000 . 5.000 4.038 3.906 4.151 . 0 0 "[ . 1 . 2]" 1
310 1 37 THR H 1 37 THR HA 3.000 . 3.500 2.930 2.871 2.967 . 0 0 "[ . 1 . 2]" 1
311 1 37 THR H 1 38 GLU H 3.000 . 4.000 4.055 4.028 4.146 0.146 19 0 "[ . 1 . 2]" 1
312 1 38 GLU H 1 38 GLU HA 3.000 . 3.500 2.900 2.866 2.939 . 0 0 "[ . 1 . 2]" 1
313 1 38 GLU HA 1 39 CYS QB 4.000 . 5.500 4.587 4.466 4.945 . 0 0 "[ . 1 . 2]" 1
314 1 38 GLU H 1 38 GLU QB 3.000 . 4.000 2.598 2.287 3.252 . 0 0 "[ . 1 . 2]" 1
315 1 38 GLU QB 1 39 CYS H 4.000 . 5.000 2.769 2.269 3.638 . 0 0 "[ . 1 . 2]" 1
316 1 37 THR HA 1 38 GLU H 2.500 . 3.000 2.495 2.123 2.998 . 0 0 "[ . 1 . 2]" 1
317 1 38 GLU H 1 38 GLU QG 4.000 . 4.500 3.058 2.295 4.246 . 0 0 "[ . 1 . 2]" 1
318 1 38 GLU H 1 39 CYS H 4.000 . 5.000 4.476 4.270 4.627 . 0 0 "[ . 1 . 2]" 1
319 1 29 CYS H 1 39 CYS HA 4.000 . 5.000 5.030 5.018 5.043 0.043 11 0 "[ . 1 . 2]" 1
320 1 39 CYS H 1 39 CYS HA 3.000 . 3.500 2.802 2.717 2.832 . 0 0 "[ . 1 . 2]" 1
321 1 39 CYS HA 1 40 PRO HD3 2.500 . 3.000 2.298 2.171 2.316 . 0 0 "[ . 1 . 2]" 1
322 1 39 CYS HA 1 40 PRO HD2 2.500 . 3.000 2.574 2.506 2.999 . 0 0 "[ . 1 . 2]" 1
323 1 39 CYS HA 1 40 PRO QG 4.000 . 5.000 4.092 4.001 4.161 . 0 0 "[ . 1 . 2]" 1
324 1 39 CYS H 1 39 CYS QB 3.000 . 3.500 2.659 2.572 2.932 . 0 0 "[ . 1 . 2]" 1
325 1 14 CYS HB3 1 39 CYS HB3 4.000 . 5.000 2.625 2.331 5.067 0.067 15 0 "[ . 1 . 2]" 1
326 1 14 CYS HB2 1 39 CYS HB3 4.000 . 5.000 3.964 3.830 4.872 . 0 0 "[ . 1 . 2]" 1
327 1 38 GLU HA 1 39 CYS H 4.000 . 5.000 2.322 2.194 2.449 . 0 0 "[ . 1 . 2]" 1
328 1 38 GLU QG 1 39 CYS H 4.000 . 5.500 3.437 2.167 4.285 . 0 0 "[ . 1 . 2]" 1
329 1 4 SER H 1 4 SER HB3 3.000 . 5.000 2.863 2.591 3.888 . 0 0 "[ . 1 . 2]" 1
330 1 4 SER HB3 1 5 GLU HB3 3.000 . 4.000 3.777 3.632 3.928 . 0 0 "[ . 1 . 2]" 1
331 1 4 SER HB3 1 5 GLU HB2 4.000 . 5.000 5.068 5.040 5.079 0.079 20 0 "[ . 1 . 2]" 1
332 1 4 SER HB3 1 5 GLU HG3 4.000 . 4.500 4.386 4.123 4.520 0.020 1 0 "[ . 1 . 2]" 1
333 1 4 SER HB3 1 5 GLU HG2 4.000 . 5.000 2.658 2.440 2.943 . 0 0 "[ . 1 . 2]" 1
334 1 4 SER HB3 1 5 GLU H 3.000 . 4.000 2.471 1.860 2.849 . 0 0 "[ . 1 . 2]" 1
335 1 4 SER H 1 4 SER HB2 3.000 . 5.000 2.615 2.437 3.220 . 0 0 "[ . 1 . 2]" 1
336 1 4 SER HB2 1 5 GLU H 3.000 . 4.000 3.681 3.353 3.718 . 0 0 "[ . 1 . 2]" 1
337 1 4 SER H 1 5 GLU H 4.000 . 5.000 2.733 2.578 3.147 . 0 0 "[ . 1 . 2]" 1
338 1 4 SER HB3 1 8 ASP HB2 4.000 . 5.000 3.691 3.114 5.011 0.011 6 0 "[ . 1 . 2]" 1
339 1 28 SER QB 1 40 PRO QD 4.000 . 5.000 2.540 2.084 3.148 . 0 0 "[ . 1 . 2]" 1
340 1 39 CYS HB3 1 40 PRO HD3 3.000 . 4.500 4.133 3.309 4.339 . 0 0 "[ . 1 . 2]" 1
341 1 39 CYS HB2 1 40 PRO HD3 3.000 . 4.000 3.631 3.283 4.021 0.021 3 0 "[ . 1 . 2]" 1
342 1 39 CYS H 1 40 PRO HD3 4.000 . 5.000 4.997 4.861 5.020 0.020 19 0 "[ . 1 . 2]" 1
343 1 39 CYS HB3 1 40 PRO HD2 3.000 . 4.000 3.333 2.291 3.556 . 0 0 "[ . 1 . 2]" 1
344 1 39 CYS HB2 1 40 PRO HD2 3.000 . 4.000 2.358 2.308 2.851 . 0 0 "[ . 1 . 2]" 1
345 1 39 CYS H 1 40 PRO HD2 4.000 . 5.500 4.944 4.821 5.215 . 0 0 "[ . 1 . 2]" 1
346 1 41 GLY H 1 41 GLY HA3 2.500 . 3.000 2.322 2.301 2.396 . 0 0 "[ . 1 . 2]" 1
347 1 41 GLY HA3 1 42 LEU HA 4.000 . 5.000 4.469 4.341 4.538 . 0 0 "[ . 1 . 2]" 1
348 1 41 GLY H 1 41 GLY HA2 2.500 . 3.000 2.856 2.821 2.956 . 0 0 "[ . 1 . 2]" 1
349 1 41 GLY HA2 1 42 LEU HA 4.000 . 5.000 4.613 4.573 4.670 . 0 0 "[ . 1 . 2]" 1
350 1 40 PRO HA 1 41 GLY H 2.500 . 2.800 2.195 2.146 2.319 . 0 0 "[ . 1 . 2]" 1
351 1 40 PRO HB3 1 41 GLY H 3.000 . 4.000 3.881 2.851 4.012 0.012 7 0 "[ . 1 . 2]" 1
352 1 40 PRO HB2 1 41 GLY H 3.000 . 3.500 3.336 2.868 3.513 0.013 7 0 "[ . 1 . 2]" 1
353 1 40 PRO HD2 1 41 GLY H 4.000 . 5.500 5.537 5.400 5.555 0.055 17 0 "[ . 1 . 2]" 1
354 1 40 PRO HG2 1 41 GLY H 4.000 . 5.000 4.822 4.513 5.125 0.125 8 0 "[ . 1 . 2]" 1
355 1 41 GLY H 1 42 LEU H 3.000 . 3.500 2.637 2.351 3.142 . 0 0 "[ . 1 . 2]" 1
356 1 42 LEU HA 1 42 LEU HB3 2.500 . 2.700 2.428 2.402 2.450 . 0 0 "[ . 1 . 2]" 1
357 1 42 LEU HA 1 42 LEU MD1 3.000 . 4.000 3.820 3.807 3.836 . 0 0 "[ . 1 . 2]" 1
358 1 42 LEU H 1 42 LEU HA 3.000 . 3.500 2.958 2.882 2.974 . 0 0 "[ . 1 . 2]" 1
359 1 42 LEU H 1 42 LEU QB 3.000 . 3.500 2.551 2.466 2.630 . 0 0 "[ . 1 . 2]" 1
360 1 41 GLY HA3 1 42 LEU MD2 4.000 . 5.500 3.851 3.614 4.199 . 0 0 "[ . 1 . 2]" 1
361 1 41 GLY HA2 1 42 LEU MD2 4.000 . 4.500 4.443 4.266 4.513 0.013 14 0 "[ . 1 . 2]" 1
362 1 42 LEU H 1 42 LEU MD2 4.000 . 5.000 3.478 3.151 3.759 . 0 0 "[ . 1 . 2]" 1
363 1 41 GLY HA3 1 42 LEU H 3.000 . 3.500 2.830 2.249 3.343 . 0 0 "[ . 1 . 2]" 1
364 1 41 GLY HA2 1 42 LEU H 3.000 . 3.500 3.483 3.217 3.530 0.030 3 0 "[ . 1 . 2]" 1
365 1 42 LEU H 1 42 LEU MD1 3.000 . 4.000 3.822 3.576 4.002 0.002 16 0 "[ . 1 . 2]" 1
366 1 42 LEU H 1 42 LEU HG 3.000 . 3.500 2.513 2.122 2.848 . 0 0 "[ . 1 . 2]" 1
367 1 43 THR H 1 43 THR HB 3.000 . 4.000 3.467 2.450 3.819 . 0 0 "[ . 1 . 2]" 1
368 1 43 THR HA 1 44 PRO HD3 3.000 . 4.000 2.403 2.181 2.995 . 0 0 "[ . 1 . 2]" 1
369 1 43 THR HA 1 44 PRO HD2 3.000 . 4.000 2.539 2.245 3.379 . 0 0 "[ . 1 . 2]" 1
370 1 43 THR HB 1 44 PRO HD2 4.000 . 4.500 2.833 2.278 4.590 0.090 10 0 "[ . 1 . 2]" 1
371 1 43 THR MG 1 44 PRO HD2 4.000 . 5.500 3.629 2.577 4.628 . 0 0 "[ . 1 . 2]" 1
372 1 43 THR MG 1 44 PRO HD3 4.000 . 5.500 4.041 3.660 4.538 . 0 0 "[ . 1 . 2]" 1
373 1 43 THR H 1 43 THR MG 4.000 . 5.000 2.202 1.799 3.829 0.001 3 0 "[ . 1 . 2]" 1
374 1 44 PRO HA 1 44 PRO QD 3.000 . 3.500 3.436 3.408 3.492 . 0 0 "[ . 1 . 2]" 1
375 1 44 PRO HB3 1 44 PRO HD3 3.000 . 4.000 3.108 2.964 4.064 0.064 3 0 "[ . 1 . 2]" 1
376 1 44 PRO HB3 1 44 PRO HD2 3.000 . 4.000 3.867 3.852 3.885 . 0 0 "[ . 1 . 2]" 1
377 1 44 PRO HB2 1 44 PRO HD3 4.000 . 5.000 3.951 3.867 3.995 . 0 0 "[ . 1 . 2]" 1
378 1 44 PRO HB2 1 44 PRO HD2 4.000 . 5.000 3.944 2.889 4.072 . 0 0 "[ . 1 . 2]" 1
379 1 44 PRO HB2 1 45 ILE H 4.000 . 5.000 3.800 3.076 4.389 . 0 0 "[ . 1 . 2]" 1
380 1 44 PRO HD3 1 45 ILE H 4.000 . 6.000 3.895 3.733 4.930 . 0 0 "[ . 1 . 2]" 1
381 1 44 PRO HD2 1 45 ILE HA 4.000 . 5.000 5.019 4.987 5.032 0.032 19 0 "[ . 1 . 2]" 1
382 1 44 PRO HD2 1 45 ILE H 4.000 . 5.000 2.746 2.495 4.337 . 0 0 "[ . 1 . 2]" 1
383 1 44 PRO HA 1 45 ILE HA 4.000 . 5.000 4.871 4.664 5.011 0.011 13 0 "[ . 1 . 2]" 1
384 1 45 ILE HA 1 45 ILE MG 3.000 . 4.000 2.598 2.274 3.196 . 0 0 "[ . 1 . 2]" 1
385 1 45 ILE HB 1 46 ALA H 4.000 . 5.000 3.731 2.466 4.229 . 0 0 "[ . 1 . 2]" 1
386 1 45 ILE HA 1 45 ILE MD 4.000 . 5.000 3.651 2.089 4.127 . 0 0 "[ . 1 . 2]" 1
387 1 45 ILE MG 1 46 ALA H 3.000 . 4.000 3.102 2.063 4.009 0.009 10 0 "[ . 1 . 2]" 1
388 1 45 ILE H 1 45 ILE HB 3.000 . 3.500 2.614 2.312 3.565 0.065 9 0 "[ . 1 . 2]" 1
389 1 45 ILE H 1 45 ILE HG13 4.000 . 5.000 3.112 1.998 4.408 . 0 0 "[ . 1 . 2]" 1
390 1 45 ILE H 1 45 ILE MG 4.000 . 5.000 3.036 1.817 3.745 . 0 0 "[ . 1 . 2]" 1
391 1 45 ILE HA 1 46 ALA H 3.000 . 3.500 2.716 2.159 3.540 0.040 3 0 "[ . 1 . 2]" 1
392 1 5 GLU HA 1 5 GLU HG3 4.000 . 5.000 3.752 3.716 3.785 . 0 0 "[ . 1 . 2]" 1
393 1 5 GLU HA 1 5 GLU HG2 3.000 . 3.500 3.600 3.592 3.613 0.113 1 0 "[ . 1 . 2]" 1
394 1 5 GLU HA 1 7 GLY H 4.000 . 5.000 4.483 3.924 4.658 . 0 0 "[ . 1 . 2]" 1
395 1 5 GLU H 1 5 GLU HB3 4.000 . 5.000 3.300 2.791 3.394 . 0 0 "[ . 1 . 2]" 1
396 1 5 GLU HB3 1 6 ASN H 4.000 . 4.500 3.615 3.400 4.589 0.089 18 0 "[ . 1 . 2]" 1
397 1 5 GLU HB3 1 7 GLY H 4.000 . 5.000 4.476 4.026 4.574 . 0 0 "[ . 1 . 2]" 1
398 1 5 GLU H 1 5 GLU HB2 4.000 . 5.000 3.850 3.585 3.918 . 0 0 "[ . 1 . 2]" 1
399 1 5 GLU HB2 1 6 ASN H 4.000 . 4.500 2.191 1.805 4.395 . 0 0 "[ . 1 . 2]" 1
400 1 5 GLU HB2 1 7 GLY H 4.000 . 5.000 3.147 2.635 3.912 . 0 0 "[ . 1 . 2]" 1
401 1 6 ASN HA 1 15 CYS H 4.000 . 5.000 3.853 2.638 5.004 0.004 16 0 "[ . 1 . 2]" 1
402 1 5 GLU HG2 1 6 ASN H 4.000 . 5.000 4.231 3.991 4.799 . 0 0 "[ . 1 . 2]" 1
403 1 6 ASN H 1 7 GLY H 3.000 . 3.500 2.692 2.579 2.840 . 0 0 "[ . 1 . 2]" 1
404 1 7 GLY H 1 7 GLY HA3 3.000 . 3.500 2.478 2.301 2.676 . 0 0 "[ . 1 . 2]" 1
405 1 7 GLY HA3 1 8 ASP H 3.000 . 3.500 3.526 3.201 3.553 0.053 1 0 "[ . 1 . 2]" 1
406 1 7 GLY H 1 7 GLY HA2 3.000 . 3.500 2.960 2.844 2.976 . 0 0 "[ . 1 . 2]" 1
407 1 7 GLY HA2 1 8 ASP H 3.000 . 3.500 2.562 2.308 3.377 . 0 0 "[ . 1 . 2]" 1
408 1 6 ASN HB3 1 7 GLY H 3.000 . 4.000 3.567 2.559 4.093 0.093 18 0 "[ . 1 . 2]" 1
409 1 6 ASN HB2 1 7 GLY H 3.000 . 4.000 2.800 2.659 3.853 . 0 0 "[ . 1 . 2]" 1
410 1 8 ASP H 1 8 ASP HA 3.000 . 3.500 2.809 2.752 2.822 . 0 0 "[ . 1 . 2]" 1
411 1 8 ASP HA 1 9 CYS H 3.000 . 3.500 3.538 3.496 3.549 0.049 6 0 "[ . 1 . 2]" 1
412 1 8 ASP HB3 1 9 CYS H 4.000 . 5.000 2.530 1.944 4.064 . 0 0 "[ . 1 . 2]" 1
413 1 8 ASP HB2 1 9 CYS H 4.000 . 5.000 3.771 3.505 3.889 . 0 0 "[ . 1 . 2]" 1
414 1 7 GLY H 1 8 ASP H 4.000 . 5.000 3.296 2.634 3.737 . 0 0 "[ . 1 . 2]" 1
415 1 8 ASP H 1 8 ASP HB3 3.000 . 3.500 2.589 2.538 2.691 . 0 0 "[ . 1 . 2]" 1
416 1 8 ASP H 1 8 ASP HB2 3.000 . 3.500 2.539 2.385 3.560 0.060 18 0 "[ . 1 . 2]" 1
417 1 8 ASP H 1 9 CYS H 3.000 . 3.500 2.743 2.652 3.285 . 0 0 "[ . 1 . 2]" 1
418 1 9 CYS HA 1 10 ALA MB 4.000 . 5.000 4.261 4.211 4.295 . 0 0 "[ . 1 . 2]" 1
419 1 9 CYS HA 1 10 ALA H 3.000 . 3.500 3.520 3.513 3.525 0.025 16 0 "[ . 1 . 2]" 1
420 1 9 CYS HA 1 29 CYS QB 4.000 . 5.000 5.120 5.103 5.140 0.140 8 0 "[ . 1 . 2]" 1
421 1 9 CYS H 1 9 CYS HA 3.000 . 3.500 2.819 2.812 2.828 . 0 0 "[ . 1 . 2]" 1
422 1 9 CYS HB3 1 10 ALA MB 4.000 . 5.000 3.484 3.442 3.587 . 0 0 "[ . 1 . 2]" 1
423 1 9 CYS HB3 1 10 ALA H 3.000 . 4.000 3.525 3.464 3.566 . 0 0 "[ . 1 . 2]" 1
424 1 9 CYS HB3 1 13 GLU HB3 3.000 . 4.000 3.475 3.254 3.753 . 0 0 "[ . 1 . 2]" 1
425 1 9 CYS HB3 1 13 GLU HB2 3.000 . 4.000 3.363 3.138 3.585 . 0 0 "[ . 1 . 2]" 1
426 1 9 CYS HB3 1 29 CYS HB3 3.000 . 4.500 4.528 4.456 4.560 0.060 15 0 "[ . 1 . 2]" 1
427 1 9 CYS H 1 9 CYS HB3 4.000 . 5.000 3.576 3.568 3.587 . 0 0 "[ . 1 . 2]" 1
428 1 9 CYS HB2 1 10 ALA MB 4.000 . 5.000 3.747 3.699 3.806 . 0 0 "[ . 1 . 2]" 1
429 1 9 CYS HB2 1 10 ALA H 3.000 . 4.000 2.591 2.534 2.640 . 0 0 "[ . 1 . 2]" 1
430 1 9 CYS HB2 1 13 GLU HB3 3.000 . 4.000 2.627 2.420 2.923 . 0 0 "[ . 1 . 2]" 1
431 1 9 CYS HB2 1 13 GLU HB2 3.000 . 4.000 2.583 2.434 2.728 . 0 0 "[ . 1 . 2]" 1
432 1 9 CYS HB2 1 29 CYS HB3 3.000 . 4.500 4.464 4.343 4.572 0.072 1 0 "[ . 1 . 2]" 1
433 1 9 CYS H 1 9 CYS HB2 2.500 . 3.200 2.390 2.375 2.413 . 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 6
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 1.478
_Distance_constraint_stats_list.Viol_max 0.024
_Distance_constraint_stats_list.Viol_rms 0.0029
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0082
_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 13 GLU 0.029 0.011 8 0 "[ . 1 . 2]"
1 14 CYS 0.033 0.024 3 0 "[ . 1 . 2]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLU 0.033 0.024 3 0 "[ . 1 . 2]"
1 32 THR 0.029 0.011 8 0 "[ . 1 . 2]"
1 33 THR 0.012 0.012 7 0 "[ . 1 . 2]"
1 35 ASN 0.012 0.012 7 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 14 CYS H 1 30 GLU O 3.500 . 4.000 3.800 3.241 4.024 0.024 3 0 "[ . 1 . 2]" 2
2 1 16 VAL O 1 28 SER H 2.500 . 3.200 2.170 1.912 2.737 . 0 0 "[ . 1 . 2]" 2
3 1 14 CYS O 1 30 GLU H 2.500 . 3.200 2.636 2.088 3.101 . 0 0 "[ . 1 . 2]" 2
4 1 18 THR O 1 26 THR H 3.500 . 4.000 2.370 1.977 2.548 . 0 0 "[ . 1 . 2]" 2
5 1 33 THR H 1 35 ASN O 2.500 . 3.200 2.754 2.488 3.212 0.012 7 0 "[ . 1 . 2]" 2
6 1 13 GLU OE1 1 32 THR H 3.500 . 4.000 2.472 1.789 3.164 0.011 8 0 "[ . 1 . 2]" 2
stop_
save_