NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
385543 |
1l3y   |
5338 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1l3y
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 277
_Distance_constraint_stats_list.Viol_count 430
_Distance_constraint_stats_list.Viol_total 664.467
_Distance_constraint_stats_list.Viol_max 0.491
_Distance_constraint_stats_list.Viol_rms 0.0446
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0107
_Distance_constraint_stats_list.Viol_average_violations_only 0.1030
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 0.393 0.232 12 0 "[ . 1 .]"
1 3 ASP 2.957 0.355 12 0 "[ . 1 .]"
1 4 THR 3.189 0.325 10 0 "[ . 1 .]"
1 5 ILE 6.282 0.334 15 0 "[ . 1 .]"
1 6 ASN 2.708 0.334 15 0 "[ . 1 .]"
1 7 CYS 1.125 0.367 8 0 "[ . 1 .]"
1 8 GLU 1.251 0.184 1 0 "[ . 1 .]"
1 9 ARG 3.511 0.194 10 0 "[ . 1 .]"
1 10 TYR 11.686 0.491 2 0 "[ . 1 .]"
1 11 ASN 4.548 0.491 2 0 "[ . 1 .]"
1 12 GLY 0.126 0.126 11 0 "[ . 1 .]"
1 13 GLN 5.562 0.389 6 0 "[ . 1 .]"
1 14 VAL 1.663 0.274 13 0 "[ . 1 .]"
1 15 CYS 2.498 0.401 13 0 "[ . 1 .]"
1 16 GLY 7.868 0.389 6 0 "[ . 1 .]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 18 PRO 0.072 0.046 10 0 "[ . 1 .]"
1 19 GLY 0.047 0.047 5 0 "[ . 1 .]"
1 20 ARG 0.826 0.160 13 0 "[ . 1 .]"
1 21 GLY 0.483 0.099 15 0 "[ . 1 .]"
1 22 LEU 2.324 0.224 15 0 "[ . 1 .]"
1 23 CYS 1.167 0.193 4 0 "[ . 1 .]"
1 24 PHE 2.731 0.380 7 0 "[ . 1 .]"
1 25 CYS 0.736 0.355 12 0 "[ . 1 .]"
1 26 GLY 1.053 0.209 15 0 "[ . 1 .]"
1 27 LYS 2.869 0.380 7 0 "[ . 1 .]"
1 28 CYS 0.140 0.071 11 0 "[ . 1 .]"
1 29 ARG 0.920 0.163 6 0 "[ . 1 .]"
1 30 CYS 1.176 0.163 6 0 "[ . 1 .]"
1 31 HIS 0.274 0.040 5 0 "[ . 1 .]"
1 32 PRO 0.809 0.072 3 0 "[ . 1 .]"
1 33 GLY 0.741 0.072 3 0 "[ . 1 .]"
1 34 PHE 0.521 0.076 8 0 "[ . 1 .]"
1 35 GLU 0.583 0.257 6 0 "[ . 1 .]"
1 36 GLY 2.100 0.257 6 0 "[ . 1 .]"
1 37 SER 3.020 0.314 10 0 "[ . 1 .]"
1 38 ALA 0.198 0.125 7 0 "[ . 1 .]"
1 39 CYS 2.286 0.163 3 0 "[ . 1 .]"
1 40 GLN 0.026 0.016 10 0 "[ . 1 .]"
1 41 ALA 0.012 0.012 9 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 CYS H 1 2 CYS HB3 3.400 . 4.000 3.321 2.455 3.897 . 0 0 "[ . 1 .]" 1
2 1 2 CYS H 1 2 CYS HB2 3.400 . 4.000 3.139 2.276 3.980 . 0 0 "[ . 1 .]" 1
3 1 2 CYS H 1 3 ASP QB 4.200 . 6.500 4.590 3.929 5.371 . 0 0 "[ . 1 .]" 1
4 1 2 CYS HB3 1 3 ASP H 3.400 . 4.000 2.879 2.078 4.232 0.232 12 0 "[ . 1 .]" 1
5 1 2 CYS HB2 1 3 ASP H 3.400 . 4.000 3.441 1.894 4.079 0.079 14 0 "[ . 1 .]" 1
6 1 3 ASP H 1 3 ASP QB 2.600 . 3.500 2.910 2.137 3.220 . 0 0 "[ . 1 .]" 1
7 1 3 ASP H 1 4 THR H 4.200 . 6.000 4.068 1.683 4.610 0.117 7 0 "[ . 1 .]" 1
8 1 3 ASP H 1 25 CYS HA 3.400 . 4.000 3.890 3.104 4.355 0.355 12 0 "[ . 1 .]" 1
9 1 3 ASP H 1 25 CYS HB2 4.200 . 6.000 5.284 3.292 6.017 0.017 13 0 "[ . 1 .]" 1
10 1 3 ASP QB 1 4 THR H 3.400 . 4.500 2.039 1.740 3.404 0.060 14 0 "[ . 1 .]" 1
11 1 4 THR H 1 4 THR MG 3.400 . 4.500 2.716 1.929 3.409 . 0 0 "[ . 1 .]" 1
12 1 3 ASP HA 1 4 THR H 2.600 . 3.000 2.983 2.384 3.291 0.291 7 0 "[ . 1 .]" 1
13 1 4 THR H 1 4 THR HB 4.200 . 6.000 3.500 2.978 3.657 . 0 0 "[ . 1 .]" 1
14 1 4 THR H 1 5 ILE H 3.400 . 4.000 3.965 3.365 4.325 0.325 10 0 "[ . 1 .]" 1
15 1 4 THR H 1 5 ILE MG 4.200 . 6.500 3.919 3.274 5.511 . 0 0 "[ . 1 .]" 1
16 1 5 ILE MG 1 26 GLY H 3.400 . 4.500 3.120 1.683 3.682 0.117 15 0 "[ . 1 .]" 1
17 1 5 ILE H 1 5 ILE MG 3.400 . 4.500 3.098 1.678 3.702 0.122 15 0 "[ . 1 .]" 1
18 1 5 ILE H 1 5 ILE HG12 3.400 . 4.000 3.728 2.520 4.166 0.166 15 0 "[ . 1 .]" 1
19 1 5 ILE H 1 5 ILE HB 3.400 . 4.000 3.661 2.745 3.988 . 0 0 "[ . 1 .]" 1
20 1 5 ILE H 1 6 ASN QB 3.400 . 4.500 4.082 3.952 4.246 . 0 0 "[ . 1 .]" 1
21 1 5 ILE H 1 5 ILE MD 4.200 . 6.500 2.520 1.775 4.821 0.025 11 0 "[ . 1 .]" 1
22 1 5 ILE H 1 5 ILE HG13 3.400 . 4.000 3.801 2.617 4.292 0.292 15 0 "[ . 1 .]" 1
23 1 5 ILE H 1 6 ASN H 3.400 . 4.000 3.279 2.074 4.247 0.247 4 0 "[ . 1 .]" 1
24 1 4 THR HA 1 5 ILE H 3.400 . 4.000 2.250 2.060 2.501 . 0 0 "[ . 1 .]" 1
25 1 4 THR MG 1 5 ILE H 4.200 . 6.500 4.130 3.759 4.336 . 0 0 "[ . 1 .]" 1
26 1 3 ASP QB 1 5 ILE H 4.200 . 6.500 4.566 3.066 5.215 . 0 0 "[ . 1 .]" 1
27 1 6 ASN H 1 6 ASN QB 2.600 . 3.500 2.469 2.025 2.980 . 0 0 "[ . 1 .]" 1
28 1 5 ILE HA 1 6 ASN H 2.600 . 3.000 2.411 2.086 3.334 0.334 15 0 "[ . 1 .]" 1
29 1 5 ILE HB 1 6 ASN H 3.400 . 4.000 3.972 2.327 4.194 0.194 13 0 "[ . 1 .]" 1
30 1 5 ILE QG 1 6 ASN H 4.200 . 6.500 4.232 2.668 4.833 . 0 0 "[ . 1 .]" 1
31 1 5 ILE MG 1 6 ASN H 4.200 . 6.500 3.741 1.833 4.312 . 0 0 "[ . 1 .]" 1
32 1 6 ASN H 1 7 CYS H 4.200 . 6.000 4.100 2.161 4.572 . 0 0 "[ . 1 .]" 1
33 1 5 ILE MD 1 6 ASN H 4.200 . 6.500 3.958 3.517 4.987 . 0 0 "[ . 1 .]" 1
34 1 6 ASN QB 1 7 CYS H 3.400 . 4.500 3.223 2.134 3.984 . 0 0 "[ . 1 .]" 1
35 1 7 CYS H 1 7 CYS HB2 2.600 . 3.000 2.761 2.120 3.367 0.367 8 0 "[ . 1 .]" 1
36 1 7 CYS H 1 7 CYS HB3 3.400 . 4.000 3.618 3.446 3.915 . 0 0 "[ . 1 .]" 1
37 1 6 ASN HA 1 7 CYS H 2.600 . 3.000 2.296 2.121 2.761 . 0 0 "[ . 1 .]" 1
38 1 7 CYS HB2 1 8 GLU H 3.400 . 4.000 3.790 3.216 4.056 0.056 14 0 "[ . 1 .]" 1
39 1 7 CYS HB3 1 8 GLU H 2.600 . 3.000 2.802 1.996 3.097 0.097 15 0 "[ . 1 .]" 1
40 1 8 GLU H 1 8 GLU HG2 3.400 . 4.000 2.860 2.212 3.791 . 0 0 "[ . 1 .]" 1
41 1 8 GLU H 1 8 GLU HG3 3.400 . 4.000 2.966 2.328 3.774 . 0 0 "[ . 1 .]" 1
42 1 8 GLU H 1 8 GLU HB3 3.400 . 4.000 3.649 3.588 3.685 . 0 0 "[ . 1 .]" 1
43 1 8 GLU H 1 8 GLU HB2 2.600 . 3.000 2.598 2.418 2.740 . 0 0 "[ . 1 .]" 1
44 1 7 CYS HA 1 8 GLU H 2.600 . 3.000 2.230 2.106 2.582 . 0 0 "[ . 1 .]" 1
45 1 8 GLU H 1 38 ALA MB 4.200 . 6.500 4.234 3.827 4.643 . 0 0 "[ . 1 .]" 1
46 1 8 GLU HG3 1 9 ARG H 4.200 . 6.000 5.224 4.456 5.588 . 0 0 "[ . 1 .]" 1
47 1 8 GLU HG2 1 9 ARG H 4.200 . 6.000 4.789 4.155 5.278 . 0 0 "[ . 1 .]" 1
48 1 8 GLU HB2 1 9 ARG H 3.400 . 4.000 3.874 3.232 4.184 0.184 1 0 "[ . 1 .]" 1
49 1 8 GLU HB3 1 9 ARG H 3.400 . 4.000 3.036 2.171 3.619 . 0 0 "[ . 1 .]" 1
50 1 9 ARG H 1 9 ARG QG 2.600 . 3.500 2.591 1.825 2.930 . 0 0 "[ . 1 .]" 1
51 1 9 ARG H 1 9 ARG HB2 3.400 . 4.000 2.776 2.527 3.496 . 0 0 "[ . 1 .]" 1
52 1 9 ARG H 1 9 ARG HB3 3.400 . 4.000 3.727 3.429 3.933 . 0 0 "[ . 1 .]" 1
53 1 9 ARG H 1 38 ALA MB 4.200 . 6.500 4.520 4.011 4.989 . 0 0 "[ . 1 .]" 1
54 1 8 GLU HA 1 9 ARG H 2.600 . 3.000 2.293 2.152 2.649 . 0 0 "[ . 1 .]" 1
55 1 9 ARG H 1 9 ARG HD3 4.200 . 6.000 3.844 2.229 5.486 . 0 0 "[ . 1 .]" 1
56 1 9 ARG H 1 15 CYS H 4.200 . 6.000 4.318 3.713 5.911 . 0 0 "[ . 1 .]" 1
57 1 9 ARG H 1 14 VAL HA 4.200 . 6.000 4.150 3.594 4.393 . 0 0 "[ . 1 .]" 1
58 1 9 ARG HB3 1 10 TYR H 2.600 . 3.000 3.079 2.977 3.194 0.194 10 0 "[ . 1 .]" 1
59 1 9 ARG HB2 1 10 TYR H 3.400 . 4.000 3.834 2.539 4.063 0.063 15 0 "[ . 1 .]" 1
60 1 10 TYR H 1 38 ALA MB 3.400 . 4.500 3.562 2.866 3.788 . 0 0 "[ . 1 .]" 1
61 1 9 ARG QG 1 10 TYR H 3.400 . 4.500 4.110 3.991 4.313 . 0 0 "[ . 1 .]" 1
62 1 10 TYR H 1 10 TYR HB3 3.400 . 4.000 2.610 2.471 2.829 . 0 0 "[ . 1 .]" 1
63 1 9 ARG HA 1 10 TYR H 2.600 . 3.000 2.083 2.003 2.299 . 0 0 "[ . 1 .]" 1
64 1 10 TYR H 1 10 TYR HB2 3.400 . 4.000 3.656 3.608 3.859 . 0 0 "[ . 1 .]" 1
65 1 10 TYR H 1 13 GLN H 3.400 . 4.000 3.770 2.921 4.106 0.106 1 0 "[ . 1 .]" 1
66 1 10 TYR H 1 16 GLY H 3.400 . 4.000 2.603 1.848 2.964 . 0 0 "[ . 1 .]" 1
67 1 10 TYR H 1 10 TYR QD 4.200 . 6.500 1.703 1.347 3.693 0.453 2 0 "[ . 1 .]" 1
68 1 10 TYR H 1 15 CYS H 3.400 . 4.000 2.675 2.262 3.341 . 0 0 "[ . 1 .]" 1
69 1 10 TYR H 1 15 CYS HA 3.400 . 4.000 4.132 4.041 4.401 0.401 13 0 "[ . 1 .]" 1
70 1 10 TYR H 1 14 VAL HA 3.400 . 4.000 3.231 2.811 3.962 . 0 0 "[ . 1 .]" 1
71 1 10 TYR HA 1 11 ASN H 2.600 . 3.000 3.303 3.016 3.491 0.491 2 0 "[ . 1 .]" 1
72 1 11 ASN H 1 11 ASN HB3 4.200 . 6.000 3.397 2.917 3.907 . 0 0 "[ . 1 .]" 1
73 1 10 TYR QD 1 11 ASN H 4.200 . 6.500 2.252 1.947 3.469 . 0 0 "[ . 1 .]" 1
74 1 11 ASN H 1 11 ASN HB2 3.400 . 4.000 2.948 2.247 3.952 . 0 0 "[ . 1 .]" 1
75 1 11 ASN HA 1 12 GLY H 3.400 . 4.000 3.020 2.405 3.562 . 0 0 "[ . 1 .]" 1
76 1 12 GLY H 1 13 GLN H 3.400 . 4.000 2.304 1.674 2.773 0.126 11 0 "[ . 1 .]" 1
77 1 9 ARG HB3 1 13 GLN H 3.400 . 4.000 3.950 2.593 4.175 0.175 14 0 "[ . 1 .]" 1
78 1 13 GLN H 1 13 GLN HB2 2.600 . 3.000 2.753 2.438 3.103 0.103 3 0 "[ . 1 .]" 1
79 1 13 GLN H 1 13 GLN HB3 3.400 . 4.000 3.789 3.641 3.993 . 0 0 "[ . 1 .]" 1
80 1 13 GLN H 1 13 GLN HG3 3.400 . 4.000 3.759 2.917 4.070 0.070 1 0 "[ . 1 .]" 1
81 1 12 GLY HA2 1 13 GLN H 3.400 . 4.000 3.336 2.962 3.553 . 0 0 "[ . 1 .]" 1
82 1 12 GLY HA3 1 13 GLN H 3.400 . 4.000 3.181 2.758 3.479 . 0 0 "[ . 1 .]" 1
83 1 13 GLN H 1 13 GLN HG2 3.400 . 4.000 3.248 2.009 4.135 0.135 8 0 "[ . 1 .]" 1
84 1 11 ASN HB2 1 13 GLN H 4.200 . 6.000 4.756 3.432 6.010 0.010 14 0 "[ . 1 .]" 1
85 1 14 VAL H 1 14 VAL HB 3.400 . 4.000 3.671 3.126 4.010 0.010 12 0 "[ . 1 .]" 1
86 1 14 VAL H 1 14 VAL QG 3.400 . 5.000 2.287 1.906 2.924 . 0 0 "[ . 1 .]" 1
87 1 14 VAL HA 1 15 CYS H 2.600 . 3.000 2.187 2.095 2.901 . 0 0 "[ . 1 .]" 1
88 1 14 VAL QG 1 15 CYS H 3.400 . 5.000 3.375 2.970 3.689 . 0 0 "[ . 1 .]" 1
89 1 15 CYS H 1 38 ALA MB 3.400 . 4.500 3.030 2.209 3.554 . 0 0 "[ . 1 .]" 1
90 1 15 CYS H 1 15 CYS HB3 4.200 . 6.000 4.016 3.782 4.145 . 0 0 "[ . 1 .]" 1
91 1 15 CYS H 1 15 CYS HB2 4.200 . 6.000 3.263 3.055 3.547 . 0 0 "[ . 1 .]" 1
92 1 15 CYS H 1 16 GLY H 3.400 . 4.000 2.580 2.152 2.770 . 0 0 "[ . 1 .]" 1
93 1 9 ARG HA 1 15 CYS H 2.600 . 3.000 2.031 1.760 3.129 0.129 13 0 "[ . 1 .]" 1
94 1 9 ARG QG 1 15 CYS H 4.200 . 6.500 3.956 3.588 4.998 . 0 0 "[ . 1 .]" 1
95 1 9 ARG HB3 1 15 CYS H 4.200 . 6.000 4.205 3.653 4.605 . 0 0 "[ . 1 .]" 1
96 1 14 VAL HB 1 15 CYS H 4.200 . 6.000 3.898 3.491 4.516 . 0 0 "[ . 1 .]" 1
97 1 7 CYS HB3 1 15 CYS H 4.200 . 6.000 4.802 4.149 5.781 . 0 0 "[ . 1 .]" 1
98 1 7 CYS HB2 1 15 CYS H 4.200 . 6.000 5.550 3.869 6.079 0.079 15 0 "[ . 1 .]" 1
99 1 15 CYS HB3 1 16 GLY H 4.200 . 6.000 4.274 4.132 4.418 . 0 0 "[ . 1 .]" 1
100 1 10 TYR HA 1 16 GLY H 4.200 . 6.000 4.344 4.095 4.574 . 0 0 "[ . 1 .]" 1
101 1 11 ASN H 1 16 GLY H 4.200 . 6.000 4.274 3.107 4.871 . 0 0 "[ . 1 .]" 1
102 1 16 GLY H 1 17 GLY H 3.400 . 4.000 2.806 2.609 3.374 . 0 0 "[ . 1 .]" 1
103 1 9 ARG HA 1 16 GLY H 3.400 . 4.000 3.725 2.700 4.044 0.044 7 0 "[ . 1 .]" 1
104 1 14 VAL HA 1 16 GLY H 3.400 . 4.000 4.101 3.869 4.274 0.274 13 0 "[ . 1 .]" 1
105 1 10 TYR HB2 1 16 GLY H 3.400 . 4.000 3.695 3.427 4.061 0.061 10 0 "[ . 1 .]" 1
106 1 10 TYR HB3 1 16 GLY H 3.400 . 4.000 2.225 1.932 2.563 . 0 0 "[ . 1 .]" 1
107 1 16 GLY H 1 38 ALA H 4.200 . 6.000 5.255 4.734 5.804 . 0 0 "[ . 1 .]" 1
108 1 16 GLY H 1 37 SER H 4.200 . 6.000 6.193 6.163 6.314 0.314 10 0 "[ . 1 .]" 1
109 1 13 GLN HB2 1 16 GLY H 3.400 . 4.000 4.214 4.049 4.389 0.389 6 0 "[ . 1 .]" 1
110 1 13 GLN HB3 1 16 GLY H 4.200 . 6.000 5.513 4.341 5.949 . 0 0 "[ . 1 .]" 1
111 1 16 GLY H 1 38 ALA MB 3.400 . 4.500 2.716 2.151 3.025 . 0 0 "[ . 1 .]" 1
112 1 9 ARG HA 1 17 GLY H 4.200 . 6.000 5.310 4.913 5.953 . 0 0 "[ . 1 .]" 1
113 1 16 GLY HA3 1 17 GLY H 3.400 . 4.000 3.502 3.420 3.570 . 0 0 "[ . 1 .]" 1
114 1 16 GLY HA2 1 17 GLY H 3.400 . 4.000 2.855 2.529 3.111 . 0 0 "[ . 1 .]" 1
115 1 13 GLN HB2 1 17 GLY H 3.400 . 4.000 2.533 1.989 3.574 . 0 0 "[ . 1 .]" 1
116 1 14 VAL HA 1 17 GLY H 4.200 . 6.000 4.715 4.357 5.222 . 0 0 "[ . 1 .]" 1
117 1 15 CYS HB3 1 17 GLY H 4.200 . 6.000 4.293 3.848 5.137 . 0 0 "[ . 1 .]" 1
118 1 15 CYS HB2 1 17 GLY H 4.200 . 6.000 4.478 3.442 5.240 . 0 0 "[ . 1 .]" 1
119 1 17 GLY H 1 38 ALA MB 4.200 . 6.500 4.758 4.150 5.435 . 0 0 "[ . 1 .]" 1
120 1 13 GLN HB3 1 17 GLY H 3.400 . 4.000 3.434 1.876 3.949 . 0 0 "[ . 1 .]" 1
121 1 19 GLY H 1 20 ARG H 3.400 . 4.000 2.816 2.733 2.924 . 0 0 "[ . 1 .]" 1
122 1 18 PRO HA 1 19 GLY H 3.400 . 4.000 3.522 3.435 3.569 . 0 0 "[ . 1 .]" 1
123 1 18 PRO QG 1 19 GLY H 4.200 . 6.500 3.092 2.063 4.057 . 0 0 "[ . 1 .]" 1
124 1 18 PRO QB 1 19 GLY H 4.200 . 6.500 2.999 2.472 3.319 . 0 0 "[ . 1 .]" 1
125 1 17 GLY HA3 1 19 GLY H 4.200 . 6.000 3.497 3.137 3.830 . 0 0 "[ . 1 .]" 1
126 1 17 GLY HA2 1 19 GLY H 4.200 . 6.000 4.141 3.927 4.526 . 0 0 "[ . 1 .]" 1
127 1 20 ARG H 1 20 ARG HG3 3.400 . 4.000 3.342 2.537 4.071 0.071 10 0 "[ . 1 .]" 1
128 1 20 ARG H 1 20 ARG HG2 3.400 . 4.000 3.397 2.007 4.160 0.160 13 0 "[ . 1 .]" 1
129 1 20 ARG H 1 20 ARG HB3 3.400 . 4.000 3.702 3.605 3.925 . 0 0 "[ . 1 .]" 1
130 1 20 ARG H 1 20 ARG HB2 2.600 . 3.000 2.640 2.377 2.913 . 0 0 "[ . 1 .]" 1
131 1 19 GLY HA2 1 20 ARG H 3.400 . 4.000 3.450 2.947 3.541 . 0 0 "[ . 1 .]" 1
132 1 19 GLY HA3 1 20 ARG H 3.400 . 3.400 2.975 2.741 3.447 0.047 5 0 "[ . 1 .]" 1
133 1 18 PRO HA 1 20 ARG H 3.400 . 4.000 3.796 3.278 4.046 0.046 10 0 "[ . 1 .]" 1
134 1 20 ARG H 1 31 HIS HD2 4.200 . 6.000 5.026 4.361 5.725 . 0 0 "[ . 1 .]" 1
135 1 20 ARG H 1 21 GLY H 2.600 . 3.000 2.106 1.858 2.319 . 0 0 "[ . 1 .]" 1
136 1 20 ARG HG2 1 21 GLY H 4.200 . 6.000 4.585 3.485 5.377 . 0 0 "[ . 1 .]" 1
137 1 20 ARG HB3 1 21 GLY H 3.400 . 4.000 3.795 3.438 4.071 0.071 14 0 "[ . 1 .]" 1
138 1 20 ARG HB2 1 21 GLY H 3.400 . 4.000 2.679 2.329 3.047 . 0 0 "[ . 1 .]" 1
139 1 20 ARG HG3 1 21 GLY H 4.200 . 6.000 4.562 4.066 5.108 . 0 0 "[ . 1 .]" 1
140 1 20 ARG HA 1 21 GLY H 3.400 . 4.000 3.524 3.463 3.588 . 0 0 "[ . 1 .]" 1
141 1 21 GLY H 1 31 HIS HD2 4.200 . 6.000 5.404 4.630 5.960 . 0 0 "[ . 1 .]" 1
142 1 21 GLY H 1 30 CYS HA 4.200 . 6.000 4.404 4.074 4.631 . 0 0 "[ . 1 .]" 1
143 1 22 LEU H 1 22 LEU HG 3.400 . 4.000 3.110 1.800 4.224 0.224 15 0 "[ . 1 .]" 1
144 1 22 LEU H 1 22 LEU QB 2.600 . 3.500 2.732 2.127 3.277 . 0 0 "[ . 1 .]" 1
145 1 22 LEU H 1 22 LEU QD 3.400 . 5.000 2.664 2.162 3.892 . 0 0 "[ . 1 .]" 1
146 1 22 LEU H 1 29 ARG H 3.400 . 4.000 3.343 2.209 4.012 0.012 1 0 "[ . 1 .]" 1
147 1 21 GLY HA2 1 22 LEU H 2.600 . 3.000 2.260 2.123 2.520 . 0 0 "[ . 1 .]" 1
148 1 22 LEU H 1 29 ARG QB 3.400 . 4.500 3.600 2.154 4.064 . 0 0 "[ . 1 .]" 1
149 1 22 LEU H 1 31 HIS H 4.200 . 6.000 5.178 4.580 6.009 0.009 4 0 "[ . 1 .]" 1
150 1 21 GLY HA3 1 22 LEU H 2.600 . 3.000 2.932 2.615 3.099 0.099 15 0 "[ . 1 .]" 1
151 1 22 LEU H 1 30 CYS HA 3.400 . 4.000 3.318 2.700 3.998 . 0 0 "[ . 1 .]" 1
152 1 22 LEU QD 1 23 CYS H 3.400 . 5.000 3.367 2.365 3.865 . 0 0 "[ . 1 .]" 1
153 1 22 LEU HG 1 23 CYS H 3.400 . 4.000 3.845 3.019 4.193 0.193 4 0 "[ . 1 .]" 1
154 1 22 LEU QB 1 23 CYS H 3.400 . 4.500 2.471 1.778 3.749 0.022 7 0 "[ . 1 .]" 1
155 1 23 CYS H 1 23 CYS HB3 2.600 . 3.000 2.785 2.159 3.135 0.135 4 0 "[ . 1 .]" 1
156 1 23 CYS H 1 23 CYS HB2 3.400 . 4.000 3.425 2.101 3.956 . 0 0 "[ . 1 .]" 1
157 1 22 LEU HA 1 23 CYS H 2.600 . 3.000 2.442 2.155 2.968 . 0 0 "[ . 1 .]" 1
158 1 24 PHE H 1 24 PHE HB3 3.400 . 4.000 3.763 3.571 3.941 . 0 0 "[ . 1 .]" 1
159 1 24 PHE H 1 24 PHE HB2 3.400 . 4.000 3.273 2.504 3.927 . 0 0 "[ . 1 .]" 1
160 1 23 CYS HB3 1 24 PHE H 4.200 . 6.000 4.124 3.599 4.529 . 0 0 "[ . 1 .]" 1
161 1 23 CYS HB2 1 24 PHE H 4.200 . 6.000 3.474 2.585 4.477 . 0 0 "[ . 1 .]" 1
162 1 24 PHE H 1 24 PHE QD 3.400 . 4.500 3.138 1.942 4.098 . 0 0 "[ . 1 .]" 1
163 1 24 PHE H 1 28 CYS HA 3.400 . 4.000 2.926 2.143 3.844 . 0 0 "[ . 1 .]" 1
164 1 24 PHE H 1 26 GLY H 4.200 . 6.000 4.714 3.799 6.002 0.002 11 0 "[ . 1 .]" 1
165 1 24 PHE H 1 27 LYS H 3.400 . 4.000 3.121 2.562 3.976 . 0 0 "[ . 1 .]" 1
166 1 24 PHE H 1 27 LYS QB 3.400 . 4.500 4.309 3.744 4.739 0.239 12 0 "[ . 1 .]" 1
167 1 24 PHE H 1 27 LYS HA 3.400 . 4.000 4.126 3.643 4.380 0.380 7 0 "[ . 1 .]" 1
168 1 25 CYS H 1 25 CYS HB2 4.200 . 6.000 2.656 2.352 2.877 . 0 0 "[ . 1 .]" 1
169 1 25 CYS H 1 26 GLY H 4.200 . 6.000 4.021 3.703 4.417 . 0 0 "[ . 1 .]" 1
170 1 2 CYS HB2 1 25 CYS H 4.200 . 6.000 5.021 3.793 6.032 0.032 13 0 "[ . 1 .]" 1
171 1 2 CYS HB3 1 25 CYS H 4.200 . 6.000 4.296 3.915 4.677 . 0 0 "[ . 1 .]" 1
172 1 3 ASP QB 1 26 GLY H 4.200 . 6.500 5.138 3.197 5.937 . 0 0 "[ . 1 .]" 1
173 1 25 CYS HA 1 26 GLY H 2.600 . 3.000 2.315 2.139 2.460 . 0 0 "[ . 1 .]" 1
174 1 5 ILE HB 1 26 GLY H 3.400 . 4.000 3.906 2.678 4.209 0.209 15 0 "[ . 1 .]" 1
175 1 26 GLY HA2 1 27 LYS H 3.400 . 4.000 3.396 3.045 3.600 . 0 0 "[ . 1 .]" 1
176 1 26 GLY HA3 1 27 LYS H 3.400 . 4.000 2.997 2.436 3.524 . 0 0 "[ . 1 .]" 1
177 1 27 LYS H 1 27 LYS QB 3.400 . 4.500 2.780 2.633 3.126 . 0 0 "[ . 1 .]" 1
178 1 27 LYS H 1 27 LYS HG2 4.200 . 6.000 4.431 2.975 5.065 . 0 0 "[ . 1 .]" 1
179 1 27 LYS H 1 27 LYS QD 4.200 . 6.500 4.365 2.262 5.148 . 0 0 "[ . 1 .]" 1
180 1 27 LYS H 1 27 LYS HG3 4.200 . 6.000 4.011 2.728 4.704 . 0 0 "[ . 1 .]" 1
181 1 27 LYS H 1 28 CYS H 4.200 . 6.000 4.349 4.248 4.425 . 0 0 "[ . 1 .]" 1
182 1 28 CYS H 1 28 CYS QB 2.600 . 3.500 2.322 2.101 2.781 . 0 0 "[ . 1 .]" 1
183 1 27 LYS HA 1 28 CYS H 2.600 . 3.000 2.539 2.154 2.811 . 0 0 "[ . 1 .]" 1
184 1 27 LYS QB 1 28 CYS H 3.400 . 4.500 2.173 1.729 3.290 0.071 11 0 "[ . 1 .]" 1
185 1 27 LYS QG 1 28 CYS H 4.200 . 6.500 3.258 2.374 3.966 . 0 0 "[ . 1 .]" 1
186 1 24 PHE QD 1 29 ARG H 4.200 . 6.500 3.997 2.174 5.909 . 0 0 "[ . 1 .]" 1
187 1 28 CYS QB 1 29 ARG H 3.400 . 4.500 3.398 1.925 3.937 . 0 0 "[ . 1 .]" 1
188 1 28 CYS HA 1 29 ARG H 2.600 . 3.000 2.238 2.095 2.625 . 0 0 "[ . 1 .]" 1
189 1 23 CYS HA 1 29 ARG H 3.400 . 4.000 3.064 2.436 3.819 . 0 0 "[ . 1 .]" 1
190 1 29 ARG H 1 29 ARG QB 2.600 . 3.500 2.407 2.112 3.168 . 0 0 "[ . 1 .]" 1
191 1 29 ARG H 1 29 ARG HG2 4.200 . 6.000 4.185 2.684 5.072 . 0 0 "[ . 1 .]" 1
192 1 29 ARG H 1 29 ARG HG3 4.200 . 6.000 4.036 2.488 4.754 . 0 0 "[ . 1 .]" 1
193 1 29 ARG H 1 30 CYS H 3.400 . 4.000 3.911 2.849 4.163 0.163 6 0 "[ . 1 .]" 1
194 1 30 CYS H 1 30 CYS HB2 3.400 . 4.000 3.134 2.513 3.628 . 0 0 "[ . 1 .]" 1
195 1 30 CYS H 1 30 CYS HB3 3.400 . 4.000 3.183 2.371 3.639 . 0 0 "[ . 1 .]" 1
196 1 29 ARG QB 1 30 CYS H 3.400 . 4.500 3.883 3.571 4.033 . 0 0 "[ . 1 .]" 1
197 1 29 ARG HG2 1 30 CYS H 4.200 . 6.000 4.852 3.965 5.601 . 0 0 "[ . 1 .]" 1
198 1 29 ARG HG3 1 30 CYS H 4.200 . 6.000 4.443 3.358 5.742 . 0 0 "[ . 1 .]" 1
199 1 20 ARG HA 1 31 HIS H 4.200 . 6.000 4.122 3.728 4.637 . 0 0 "[ . 1 .]" 1
200 1 30 CYS HB3 1 31 HIS H 3.400 . 4.000 3.355 2.798 3.865 . 0 0 "[ . 1 .]" 1
201 1 30 CYS HB2 1 31 HIS H 3.400 . 4.000 3.242 2.365 4.040 0.040 5 0 "[ . 1 .]" 1
202 1 30 CYS HA 1 31 HIS H 2.600 . 3.000 2.297 2.138 2.428 . 0 0 "[ . 1 .]" 1
203 1 31 HIS H 1 31 HIS HD2 3.400 . 4.000 3.929 3.733 4.033 0.033 5 0 "[ . 1 .]" 1
204 1 31 HIS H 1 32 PRO QD 4.200 . 6.500 4.386 4.349 4.411 . 0 0 "[ . 1 .]" 1
205 1 21 GLY HA2 1 31 HIS H 3.400 . 4.000 3.338 2.877 3.966 . 0 0 "[ . 1 .]" 1
206 1 21 GLY HA3 1 31 HIS H 3.400 . 4.000 3.725 3.191 4.034 0.034 12 0 "[ . 1 .]" 1
207 1 31 HIS H 1 39 CYS HB3 4.200 . 6.000 4.648 4.128 5.780 . 0 0 "[ . 1 .]" 1
208 1 31 HIS H 1 39 CYS HB2 4.200 . 6.000 5.229 4.358 6.023 0.023 11 0 "[ . 1 .]" 1
209 1 31 HIS H 1 34 PHE QD 4.200 . 6.500 2.542 2.085 3.361 . 0 0 "[ . 1 .]" 1
210 1 32 PRO HA 1 33 GLY H 2.600 . 3.000 2.071 2.049 2.088 . 0 0 "[ . 1 .]" 1
211 1 33 GLY H 1 34 PHE H 3.400 . 4.000 2.125 1.974 2.426 . 0 0 "[ . 1 .]" 1
212 1 32 PRO HB2 1 33 GLY H 3.400 . 4.000 4.049 3.997 4.072 0.072 3 0 "[ . 1 .]" 1
213 1 32 PRO HB3 1 33 GLY H 4.200 . 6.000 3.796 3.640 3.871 . 0 0 "[ . 1 .]" 1
214 1 33 GLY HA3 1 34 PHE H 3.400 . 4.000 3.488 3.020 3.566 . 0 0 "[ . 1 .]" 1
215 1 33 GLY HA2 1 34 PHE H 3.400 . 4.000 2.923 2.703 3.454 . 0 0 "[ . 1 .]" 1
216 1 34 PHE H 1 34 PHE HB3 3.400 . 4.000 3.734 3.516 3.883 . 0 0 "[ . 1 .]" 1
217 1 34 PHE H 1 34 PHE QD 3.400 . 4.000 3.772 3.048 4.016 0.016 10 0 "[ . 1 .]" 1
218 1 32 PRO HA 1 34 PHE H 3.400 . 4.000 3.819 3.658 4.033 0.033 10 0 "[ . 1 .]" 1
219 1 34 PHE H 1 34 PHE HB2 3.400 . 4.000 2.615 2.212 2.830 . 0 0 "[ . 1 .]" 1
220 1 30 CYS HB2 1 34 PHE H 4.200 . 6.000 5.039 4.403 6.076 0.076 8 0 "[ . 1 .]" 1
221 1 30 CYS HB3 1 34 PHE H 4.200 . 6.000 5.607 4.468 6.023 0.023 9 0 "[ . 1 .]" 1
222 1 34 PHE HA 1 35 GLU H 2.600 . 3.000 2.318 2.253 2.510 . 0 0 "[ . 1 .]" 1
223 1 34 PHE HB2 1 35 GLU H 3.400 . 4.000 3.953 3.708 4.053 0.053 10 0 "[ . 1 .]" 1
224 1 34 PHE HB3 1 35 GLU H 3.400 . 4.000 2.704 2.299 2.859 . 0 0 "[ . 1 .]" 1
225 1 35 GLU H 1 35 GLU QG 3.400 . 4.500 3.637 2.347 3.975 . 0 0 "[ . 1 .]" 1
226 1 35 GLU H 1 35 GLU HB2 3.400 . 4.000 2.910 2.749 3.898 . 0 0 "[ . 1 .]" 1
227 1 35 GLU H 1 35 GLU HB3 3.400 . 4.000 3.733 3.282 3.964 . 0 0 "[ . 1 .]" 1
228 1 34 PHE QD 1 35 GLU H 4.200 . 6.500 3.220 2.723 3.640 . 0 0 "[ . 1 .]" 1
229 1 35 GLU H 1 41 ALA MB 3.400 . 4.500 3.099 2.259 3.636 . 0 0 "[ . 1 .]" 1
230 1 35 GLU H 1 39 CYS HA 4.200 . 6.000 3.215 2.906 4.012 . 0 0 "[ . 1 .]" 1
231 1 35 GLU H 1 36 GLY H 4.200 . 6.000 3.205 2.889 4.213 . 0 0 "[ . 1 .]" 1
232 1 34 PHE H 1 35 GLU H 4.200 . 6.000 4.434 4.363 4.590 . 0 0 "[ . 1 .]" 1
233 1 35 GLU HB3 1 36 GLY H 2.600 . 3.000 2.166 1.858 3.257 0.257 6 0 "[ . 1 .]" 1
234 1 35 GLU HB2 1 36 GLY H 2.600 . 3.000 2.325 1.774 2.598 0.026 6 0 "[ . 1 .]" 1
235 1 36 GLY HA2 1 37 SER H 2.600 . 3.000 2.888 2.798 3.010 0.010 10 0 "[ . 1 .]" 1
236 1 37 SER H 1 37 SER QB 2.600 . 3.500 2.295 2.102 2.771 . 0 0 "[ . 1 .]" 1
237 1 37 SER H 1 38 ALA H 3.400 . 4.000 2.237 1.991 2.394 . 0 0 "[ . 1 .]" 1
238 1 36 GLY H 1 37 SER H 4.200 . 6.000 4.642 4.554 4.677 . 0 0 "[ . 1 .]" 1
239 1 37 SER H 1 40 GLN HE22 4.200 . 6.000 2.010 1.784 2.275 0.016 10 0 "[ . 1 .]" 1
240 1 37 SER HA 1 38 ALA H 3.400 . 4.000 3.297 3.202 3.374 . 0 0 "[ . 1 .]" 1
241 1 37 SER QB 1 38 ALA H 4.200 . 6.500 3.217 2.946 3.818 . 0 0 "[ . 1 .]" 1
242 1 38 ALA H 1 38 ALA MB 2.600 . 3.500 2.530 2.364 2.636 . 0 0 "[ . 1 .]" 1
243 1 38 ALA H 1 40 GLN H 3.400 . 4.000 3.037 2.824 3.146 . 0 0 "[ . 1 .]" 1
244 1 38 ALA H 1 39 CYS H 2.600 . 3.000 2.687 2.489 2.755 . 0 0 "[ . 1 .]" 1
245 1 38 ALA H 1 40 GLN HE22 3.400 . 4.000 2.639 1.976 3.314 . 0 0 "[ . 1 .]" 1
246 1 36 GLY HA2 1 38 ALA H 4.200 . 6.000 4.087 4.031 4.248 . 0 0 "[ . 1 .]" 1
247 1 39 CYS H 1 39 CYS HB3 3.400 . 4.000 3.676 2.918 4.016 0.016 2 0 "[ . 1 .]" 1
248 1 39 CYS H 1 39 CYS HB2 3.400 . 4.000 3.134 2.892 3.397 . 0 0 "[ . 1 .]" 1
249 1 38 ALA HA 1 39 CYS H 3.400 . 4.000 3.520 3.508 3.535 . 0 0 "[ . 1 .]" 1
250 1 38 ALA MB 1 39 CYS H 3.400 . 4.500 1.880 1.675 1.987 0.125 7 0 "[ . 1 .]" 1
251 1 39 CYS H 1 40 GLN H 3.400 . 4.000 2.242 1.839 2.410 . 0 0 "[ . 1 .]" 1
252 1 37 SER HA 1 39 CYS H 4.200 . 6.000 5.957 5.837 6.032 0.032 3 0 "[ . 1 .]" 1
253 1 36 GLY HA2 1 39 CYS H 4.200 . 6.000 5.799 5.763 5.830 . 0 0 "[ . 1 .]" 1
254 1 36 GLY HA3 1 39 CYS H 3.400 . 4.000 4.120 4.080 4.163 0.163 3 0 "[ . 1 .]" 1
255 1 35 GLU H 1 39 CYS H 4.200 . 6.000 5.343 5.034 6.084 0.084 5 0 "[ . 1 .]" 1
256 1 37 SER H 1 39 CYS H 4.200 . 6.000 4.422 4.018 4.677 . 0 0 "[ . 1 .]" 1
257 1 39 CYS HA 1 40 GLN H 3.400 . 4.000 2.814 2.731 3.051 . 0 0 "[ . 1 .]" 1
258 1 40 GLN H 1 40 GLN HG2 3.400 . 4.000 2.507 2.263 2.611 . 0 0 "[ . 1 .]" 1
259 1 40 GLN H 1 40 GLN HG3 3.400 . 4.000 3.882 3.728 4.007 0.007 10 0 "[ . 1 .]" 1
260 1 40 GLN H 1 41 ALA H 3.400 . 4.000 2.300 2.147 2.593 . 0 0 "[ . 1 .]" 1
261 1 40 GLN H 1 40 GLN HB2 3.400 . 4.000 3.672 3.584 3.711 . 0 0 "[ . 1 .]" 1
262 1 40 GLN H 1 40 GLN HB3 3.400 . 4.000 2.677 2.407 2.911 . 0 0 "[ . 1 .]" 1
263 1 39 CYS HB2 1 40 GLN H 4.200 . 6.000 4.365 4.074 4.645 . 0 0 "[ . 1 .]" 1
264 1 39 CYS HB3 1 40 GLN H 4.200 . 6.000 4.361 3.936 4.588 . 0 0 "[ . 1 .]" 1
265 1 36 GLY HA2 1 40 GLN H 4.200 . 6.000 4.228 4.053 4.590 . 0 0 "[ . 1 .]" 1
266 1 36 GLY HA3 1 40 GLN H 3.400 . 4.000 2.520 2.369 2.827 . 0 0 "[ . 1 .]" 1
267 1 38 ALA MB 1 40 GLN H 3.400 . 4.500 3.620 3.277 3.700 . 0 0 "[ . 1 .]" 1
268 1 40 GLN H 1 41 ALA MB 4.200 . 6.500 4.043 3.916 4.293 . 0 0 "[ . 1 .]" 1
269 1 41 ALA H 1 41 ALA MB 2.600 . 3.500 2.225 2.130 2.281 . 0 0 "[ . 1 .]" 1
270 1 40 GLN HA 1 41 ALA H 3.400 . 4.000 3.512 3.490 3.533 . 0 0 "[ . 1 .]" 1
271 1 40 GLN HG2 1 41 ALA H 4.200 . 6.000 1.932 1.863 2.028 . 0 0 "[ . 1 .]" 1
272 1 39 CYS HA 1 41 ALA H 3.400 . 4.000 3.836 3.536 4.012 0.012 9 0 "[ . 1 .]" 1
273 1 40 GLN HG3 1 41 ALA H 3.400 . 4.000 3.535 3.380 3.644 . 0 0 "[ . 1 .]" 1
274 1 40 GLN HB3 1 41 ALA H 4.200 . 6.000 3.943 3.833 4.010 . 0 0 "[ . 1 .]" 1
275 1 40 GLN HB2 1 41 ALA H 4.200 . 6.000 3.958 3.825 4.036 . 0 0 "[ . 1 .]" 1
276 1 15 CYS HB3 1 22 LEU H 4.200 . 6.000 4.728 3.936 5.215 . 0 0 "[ . 1 .]" 1
277 1 15 CYS HB2 1 22 LEU H 4.200 . 6.000 5.560 3.878 6.066 0.066 12 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 63
_Distance_constraint_stats_list.Viol_total 10.870
_Distance_constraint_stats_list.Viol_max 0.043
_Distance_constraint_stats_list.Viol_rms 0.0077
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0115
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 0.179 0.043 12 0 "[ . 1 .]"
1 7 CYS 0.064 0.012 8 0 "[ . 1 .]"
1 15 CYS 0.310 0.035 13 0 "[ . 1 .]"
1 23 CYS 0.064 0.012 8 0 "[ . 1 .]"
1 25 CYS 0.179 0.043 12 0 "[ . 1 .]"
1 28 CYS 0.310 0.035 13 0 "[ . 1 .]"
1 30 CYS 0.172 0.024 2 0 "[ . 1 .]"
1 39 CYS 0.172 0.024 2 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 CYS SG 1 25 CYS SG 2.020 . 2.070 2.031 2.027 2.037 . 0 0 "[ . 1 .]" 2
2 1 2 CYS SG 1 25 CYS CB 2.990 2.940 3.040 3.039 3.014 3.071 0.031 10 0 "[ . 1 .]" 2
3 1 2 CYS CB 1 25 CYS SG 2.990 2.940 3.040 3.043 3.028 3.083 0.043 12 0 "[ . 1 .]" 2
4 1 30 CYS SG 1 39 CYS SG 2.020 . 2.070 2.029 2.018 2.036 . 0 0 "[ . 1 .]" 2
5 1 30 CYS SG 1 39 CYS CB 2.990 2.940 3.040 3.042 3.010 3.064 0.024 2 0 "[ . 1 .]" 2
6 1 30 CYS CB 1 39 CYS SG 2.990 2.940 3.040 3.027 2.982 3.058 0.018 2 0 "[ . 1 .]" 2
7 1 7 CYS SG 1 23 CYS SG 2.020 . 2.070 2.028 2.024 2.034 . 0 0 "[ . 1 .]" 2
8 1 7 CYS SG 1 23 CYS CB 2.990 2.940 3.040 3.031 3.012 3.047 0.007 13 0 "[ . 1 .]" 2
9 1 7 CYS CB 1 23 CYS SG 2.990 2.940 3.040 3.035 3.007 3.052 0.012 8 0 "[ . 1 .]" 2
10 1 15 CYS SG 1 28 CYS SG 2.020 . 2.070 2.031 2.023 2.034 . 0 0 "[ . 1 .]" 2
11 1 15 CYS SG 1 28 CYS CB 2.990 2.940 3.040 3.046 3.024 3.075 0.035 13 0 "[ . 1 .]" 2
12 1 15 CYS CB 1 28 CYS SG 2.990 2.940 3.040 3.052 3.034 3.073 0.033 13 0 "[ . 1 .]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 203
_Distance_constraint_stats_list.Viol_count 319
_Distance_constraint_stats_list.Viol_total 512.781
_Distance_constraint_stats_list.Viol_max 0.593
_Distance_constraint_stats_list.Viol_rms 0.0504
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0112
_Distance_constraint_stats_list.Viol_average_violations_only 0.1072
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 0.948 0.113 6 0 "[ . 1 .]"
1 3 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 4 THR 0.000 0.000 . 0 "[ . 1 .]"
1 5 ILE 0.660 0.227 15 0 "[ . 1 .]"
1 6 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 7 CYS 0.273 0.072 7 0 "[ . 1 .]"
1 8 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 9 ARG 1.952 0.190 1 0 "[ . 1 .]"
1 10 TYR 10.277 0.593 5 3 "[-* + 1 .]"
1 11 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 13 GLN 5.609 0.593 5 3 "[-* + 1 .]"
1 14 VAL 2.177 0.190 1 0 "[ . 1 .]"
1 15 CYS 1.648 0.168 4 0 "[ . 1 .]"
1 16 GLY 3.924 0.373 5 0 "[ . 1 .]"
1 17 GLY 1.269 0.202 13 0 "[ . 1 .]"
1 18 PRO 0.020 0.010 7 0 "[ . 1 .]"
1 19 GLY 0.010 0.010 3 0 "[ . 1 .]"
1 20 ARG 1.597 0.195 10 0 "[ . 1 .]"
1 21 GLY 0.216 0.094 2 0 "[ . 1 .]"
1 22 LEU 6.360 0.497 15 0 "[ . 1 .]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 24 PHE 1.505 0.169 7 0 "[ . 1 .]"
1 25 CYS 0.292 0.102 1 0 "[ . 1 .]"
1 26 GLY 0.756 0.227 15 0 "[ . 1 .]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 28 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 29 ARG 0.197 0.148 14 0 "[ . 1 .]"
1 30 CYS 3.318 0.310 15 0 "[ . 1 .]"
1 31 HIS 1.139 0.080 13 0 "[ . 1 .]"
1 32 PRO 4.453 0.258 6 0 "[ . 1 .]"
1 33 GLY 3.729 0.258 6 0 "[ . 1 .]"
1 34 PHE 1.922 0.310 15 0 "[ . 1 .]"
1 35 GLU 0.902 0.153 6 0 "[ . 1 .]"
1 36 GLY 0.001 0.001 5 0 "[ . 1 .]"
1 38 ALA 0.786 0.145 10 0 "[ . 1 .]"
1 39 CYS 0.830 0.098 2 0 "[ . 1 .]"
1 40 GLN 0.916 0.086 15 0 "[ . 1 .]"
1 41 ALA 0.153 0.153 6 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 CYS HB3 1 24 PHE HA 4.200 . 6.000 5.952 5.308 6.113 0.113 6 0 "[ . 1 .]" 3
2 1 2 CYS HB3 1 26 GLY HA3 4.200 . 6.000 5.186 3.870 6.065 0.065 12 0 "[ . 1 .]" 3
3 1 19 GLY HA2 1 31 HIS HD2 4.200 . 6.000 5.126 4.626 6.010 0.010 3 0 "[ . 1 .]" 3
4 1 18 PRO HA 1 31 HIS HE1 4.200 . 6.000 5.528 4.337 6.010 0.010 7 0 "[ . 1 .]" 3
5 1 10 TYR HA 1 10 TYR QD 2.600 . 3.500 3.638 3.473 3.730 0.230 6 0 "[ . 1 .]" 3
6 1 10 TYR HA 1 10 TYR QE 4.200 . 6.500 5.604 5.563 5.699 . 0 0 "[ . 1 .]" 3
7 1 31 HIS HA 1 31 HIS HD1 4.200 . 6.000 2.501 2.201 2.759 . 0 0 "[ . 1 .]" 3
8 1 34 PHE HA 1 34 PHE QD 2.600 . 3.500 2.209 1.893 2.731 . 0 0 "[ . 1 .]" 3
9 1 31 HIS HA 1 34 PHE QD 4.200 . 6.500 4.215 3.950 4.654 . 0 0 "[ . 1 .]" 3
10 1 20 ARG HA 1 34 PHE QE 4.200 . 6.500 2.683 2.233 3.472 . 0 0 "[ . 1 .]" 3
11 1 31 HIS HA 1 32 PRO HD2 2.600 . 3.000 2.978 2.884 3.029 0.029 4 0 "[ . 1 .]" 3
12 1 31 HIS HA 1 32 PRO HD3 2.600 . 3.000 1.969 1.907 2.019 . 0 0 "[ . 1 .]" 3
13 1 32 PRO HA 1 32 PRO HG2 3.400 . 4.000 3.974 3.943 4.003 0.003 14 0 "[ . 1 .]" 3
14 1 32 PRO HA 1 32 PRO HG3 3.400 . 4.000 3.084 3.002 3.164 . 0 0 "[ . 1 .]" 3
15 1 17 GLY HA3 1 18 PRO HD2 3.400 . 4.000 2.945 2.567 3.283 . 0 0 "[ . 1 .]" 3
16 1 17 GLY HA3 1 18 PRO HD3 3.400 . 4.000 3.474 3.034 3.877 . 0 0 "[ . 1 .]" 3
17 1 17 GLY HA2 1 18 PRO HD2 3.400 . 4.000 2.549 2.133 3.012 . 0 0 "[ . 1 .]" 3
18 1 17 GLY HA2 1 18 PRO HD3 3.400 . 4.000 2.198 1.906 2.530 . 0 0 "[ . 1 .]" 3
19 1 21 GLY HA3 1 30 CYS HA 3.400 . 4.000 2.221 1.811 2.783 . 0 0 "[ . 1 .]" 3
20 1 21 GLY HA2 1 30 CYS HA 2.600 . 3.000 2.162 1.706 3.034 0.094 2 0 "[ . 1 .]" 3
21 1 22 LEU HA 1 22 LEU HG 2.600 . 3.000 3.260 2.239 3.497 0.497 15 0 "[ . 1 .]" 3
22 1 22 LEU HA 1 22 LEU QD 3.400 . 5.000 2.805 1.831 3.404 . 0 0 "[ . 1 .]" 3
23 1 20 ARG HA 1 20 ARG HG3 3.400 . 4.000 3.148 2.386 3.970 . 0 0 "[ . 1 .]" 3
24 1 20 ARG HA 1 20 ARG HG2 3.400 . 4.000 3.183 2.457 3.709 . 0 0 "[ . 1 .]" 3
25 1 40 GLN HA 1 40 GLN HG2 4.200 . 6.000 3.573 3.558 3.596 . 0 0 "[ . 1 .]" 3
26 1 9 ARG HA 1 9 ARG HB2 2.600 . 3.000 2.971 2.713 3.014 0.014 13 0 "[ . 1 .]" 3
27 1 9 ARG HA 1 9 ARG HB3 2.600 . 3.000 2.382 2.210 2.449 . 0 0 "[ . 1 .]" 3
28 1 27 LYS HA 1 27 LYS HG3 4.200 . 6.000 2.803 2.057 3.927 . 0 0 "[ . 1 .]" 3
29 1 27 LYS HA 1 27 LYS HG2 4.200 . 6.000 2.826 2.124 3.748 . 0 0 "[ . 1 .]" 3
30 1 13 GLN HA 1 13 GLN HG2 4.200 . 6.000 3.201 2.186 3.809 . 0 0 "[ . 1 .]" 3
31 1 13 GLN HA 1 13 GLN HG3 3.400 . 4.000 3.408 2.541 3.993 . 0 0 "[ . 1 .]" 3
32 1 5 ILE HA 1 5 ILE HG12 4.200 . 6.000 3.627 2.065 4.241 . 0 0 "[ . 1 .]" 3
33 1 5 ILE HA 1 5 ILE MG 2.600 . 3.500 2.437 2.075 3.123 . 0 0 "[ . 1 .]" 3
34 1 5 ILE HA 1 5 ILE MD 3.400 . 4.500 3.396 3.187 3.649 . 0 0 "[ . 1 .]" 3
35 1 14 VAL HA 1 14 VAL QG 2.600 . 4.000 2.241 1.962 2.437 . 0 0 "[ . 1 .]" 3
36 1 18 PRO HA 1 18 PRO QG 3.400 . 4.500 3.238 2.872 3.512 . 0 0 "[ . 1 .]" 3
37 1 29 ARG HA 1 29 ARG HD2 4.200 . 6.000 3.972 2.365 5.473 . 0 0 "[ . 1 .]" 3
38 1 29 ARG HA 1 29 ARG HD3 4.200 . 6.000 3.667 2.064 5.403 . 0 0 "[ . 1 .]" 3
39 1 29 ARG HA 1 29 ARG HG2 4.200 . 6.000 3.298 2.128 4.046 . 0 0 "[ . 1 .]" 3
40 1 8 GLU HA 1 8 GLU HG2 3.400 . 4.000 2.854 2.429 3.540 . 0 0 "[ . 1 .]" 3
41 1 8 GLU HA 1 8 GLU HG3 3.400 . 4.000 3.544 2.484 3.923 . 0 0 "[ . 1 .]" 3
42 1 8 GLU HA 1 9 ARG QG 4.200 . 6.500 3.651 3.174 4.093 . 0 0 "[ . 1 .]" 3
43 1 35 GLU HA 1 35 GLU QG 3.400 . 4.500 2.324 2.037 3.349 . 0 0 "[ . 1 .]" 3
44 1 4 THR HA 1 4 THR MG 2.600 . 3.500 2.309 1.994 3.176 . 0 0 "[ . 1 .]" 3
45 1 33 GLY HA3 1 34 PHE QD 4.200 . 6.500 4.726 4.427 4.986 . 0 0 "[ . 1 .]" 3
46 1 30 CYS HA 1 31 HIS HD1 4.200 . 6.000 3.689 3.158 4.292 . 0 0 "[ . 1 .]" 3
47 1 21 GLY HA3 1 31 HIS HD2 4.200 . 6.500 6.177 5.410 6.516 0.016 12 0 "[ . 1 .]" 3
48 1 10 TYR QE 1 16 GLY HA3 4.200 . 6.000 3.942 2.826 4.417 . 0 0 "[ . 1 .]" 3
49 1 10 TYR QD 1 16 GLY HA3 3.400 . 4.500 3.551 2.637 3.825 . 0 0 "[ . 1 .]" 3
50 1 10 TYR QD 1 16 GLY HA2 3.400 . 4.500 2.743 2.499 3.631 . 0 0 "[ . 1 .]" 3
51 1 10 TYR QE 1 16 GLY HA2 4.200 . 6.000 2.949 2.590 4.068 . 0 0 "[ . 1 .]" 3
52 1 21 GLY HA2 1 31 HIS HD2 4.200 . 6.500 5.302 4.740 5.611 . 0 0 "[ . 1 .]" 3
53 1 32 PRO HA 1 33 GLY HA2 3.400 . 4.000 4.249 4.241 4.258 0.258 6 0 "[ . 1 .]" 3
54 1 2 CYS HA 1 25 CYS HB2 4.200 . 6.000 4.374 3.547 6.052 0.052 10 0 "[ . 1 .]" 3
55 1 2 CYS HB2 1 25 CYS HA 3.400 . 4.000 3.059 2.039 3.789 . 0 0 "[ . 1 .]" 3
56 1 2 CYS HB3 1 25 CYS HA 3.400 . 4.000 1.962 1.779 2.121 0.021 4 0 "[ . 1 .]" 3
57 1 9 ARG QG 1 14 VAL HA 3.400 . 4.500 2.515 1.875 4.112 . 0 0 "[ . 1 .]" 3
58 1 31 HIS HA 1 32 PRO HB2 4.200 . 6.000 5.287 5.240 5.337 . 0 0 "[ . 1 .]" 3
59 1 31 HIS HA 1 32 PRO HB3 4.200 . 6.000 5.481 5.443 5.527 . 0 0 "[ . 1 .]" 3
60 1 31 HIS HA 1 32 PRO HG2 4.200 . 6.000 4.586 4.516 4.637 . 0 0 "[ . 1 .]" 3
61 1 31 HIS HA 1 32 PRO HG3 3.400 . 4.000 4.041 4.011 4.080 0.080 13 0 "[ . 1 .]" 3
62 1 5 ILE HA 1 5 ILE HG13 4.200 . 6.000 3.870 2.569 4.265 . 0 0 "[ . 1 .]" 3
63 1 29 ARG HA 1 29 ARG HG3 4.200 . 6.000 2.962 2.023 3.769 . 0 0 "[ . 1 .]" 3
64 1 15 CYS HB2 1 21 GLY HA3 4.200 . 6.000 5.285 3.562 6.056 0.056 5 0 "[ . 1 .]" 3
65 1 15 CYS HB3 1 21 GLY HA3 4.200 . 6.000 3.854 2.424 4.603 . 0 0 "[ . 1 .]" 3
66 1 30 CYS HB3 1 35 GLU HA 4.200 . 6.000 5.905 5.024 6.130 0.130 3 0 "[ . 1 .]" 3
67 1 30 CYS HB2 1 35 GLU HA 4.200 . 6.000 5.728 5.336 6.024 0.024 15 0 "[ . 1 .]" 3
68 1 5 ILE MG 1 26 GLY HA2 3.400 . 4.500 2.230 1.649 3.156 0.151 15 0 "[ . 1 .]" 3
69 1 5 ILE MG 1 26 GLY HA3 4.200 . 6.000 3.476 2.386 4.635 . 0 0 "[ . 1 .]" 3
70 1 13 GLN HB3 1 17 GLY HA2 3.400 . 4.000 2.855 2.293 3.498 . 0 0 "[ . 1 .]" 3
71 1 13 GLN HB3 1 17 GLY HA3 3.400 . 4.000 4.039 3.670 4.202 0.202 13 0 "[ . 1 .]" 3
72 1 13 GLN HB2 1 17 GLY HA3 3.400 . 4.000 3.698 3.164 4.066 0.066 6 0 "[ . 1 .]" 3
73 1 13 GLN HB2 1 17 GLY HA2 3.400 . 4.000 2.943 1.972 3.993 . 0 0 "[ . 1 .]" 3
74 1 28 CYS QB 1 29 ARG HA 4.200 . 6.500 4.415 3.767 5.082 . 0 0 "[ . 1 .]" 3
75 1 9 ARG HB2 1 14 VAL HA 3.400 . 4.000 4.061 3.666 4.190 0.190 1 0 "[ . 1 .]" 3
76 1 38 ALA MB 1 39 CYS HA 3.400 . 4.500 3.972 3.954 4.004 . 0 0 "[ . 1 .]" 3
77 1 34 PHE HB3 1 39 CYS HA 4.200 . 6.000 2.785 2.202 3.306 . 0 0 "[ . 1 .]" 3
78 1 34 PHE HB2 1 39 CYS HA 4.200 . 6.000 4.026 3.677 4.534 . 0 0 "[ . 1 .]" 3
79 1 36 GLY HA2 1 40 GLN HE21 4.200 . 6.000 4.243 3.838 4.498 . 0 0 "[ . 1 .]" 3
80 1 36 GLY HA3 1 40 GLN HE21 3.400 . 4.000 2.833 2.267 3.519 . 0 0 "[ . 1 .]" 3
81 1 36 GLY HA2 1 40 GLN HE22 4.200 . 6.000 4.464 4.084 4.919 . 0 0 "[ . 1 .]" 3
82 1 36 GLY HA3 1 40 GLN HE22 3.400 . 4.000 3.373 2.954 4.001 0.001 5 0 "[ . 1 .]" 3
83 1 13 GLN HA 1 13 GLN HE21 3.400 . 4.000 3.470 1.908 4.027 0.027 1 0 "[ . 1 .]" 3
84 1 15 CYS HA 1 38 ALA HA 3.400 . 4.000 4.047 3.956 4.145 0.145 10 0 "[ . 1 .]" 3
85 1 10 TYR HB2 1 16 GLY HA3 3.400 . 4.000 4.251 4.104 4.373 0.373 5 0 "[ . 1 .]" 3
86 1 10 TYR HB3 1 16 GLY HA2 3.400 . 4.000 3.159 2.022 4.164 0.164 10 0 "[ . 1 .]" 3
87 1 9 ARG HA 1 14 VAL HA 3.400 . 4.000 1.797 1.707 1.956 0.093 13 0 "[ . 1 .]" 3
88 1 10 TYR HB3 1 16 GLY HA3 3.400 . 4.000 3.547 3.133 3.730 . 0 0 "[ . 1 .]" 3
89 1 24 PHE HA 1 24 PHE QD 2.600 . 3.500 3.009 1.979 3.669 0.169 7 0 "[ . 1 .]" 3
90 1 10 TYR QD 1 40 GLN HA 4.200 . 6.500 4.605 3.767 5.560 . 0 0 "[ . 1 .]" 3
91 1 10 TYR QE 1 40 GLN HA 4.200 . 6.500 4.719 3.285 5.765 . 0 0 "[ . 1 .]" 3
92 1 20 ARG HA 1 34 PHE QD 3.400 . 4.500 3.727 2.991 4.373 . 0 0 "[ . 1 .]" 3
93 1 20 ARG HA 1 31 HIS HD2 3.400 . 4.000 2.630 2.064 3.128 . 0 0 "[ . 1 .]" 3
94 1 5 ILE HB 1 26 GLY HA2 3.400 . 4.000 3.552 2.110 4.227 0.227 15 0 "[ . 1 .]" 3
95 1 5 ILE HB 1 26 GLY HA3 4.200 . 6.000 4.713 2.843 5.767 . 0 0 "[ . 1 .]" 3
96 1 15 CYS HB2 1 22 LEU HA 3.400 . 4.000 3.792 2.431 4.147 0.147 11 0 "[ . 1 .]" 3
97 1 15 CYS HB3 1 22 LEU HA 3.400 . 4.000 3.649 2.911 4.168 0.168 4 0 "[ . 1 .]" 3
98 1 5 ILE MD 1 26 GLY HA2 4.200 . 6.500 3.829 1.953 4.674 . 0 0 "[ . 1 .]" 3
99 1 5 ILE MD 1 26 GLY HA3 4.200 . 6.500 4.610 3.262 5.306 . 0 0 "[ . 1 .]" 3
100 1 6 ASN QB 1 6 ASN HD22 3.400 . 4.500 3.367 3.244 3.475 . 0 0 "[ . 1 .]" 3
101 1 5 ILE MG 1 6 ASN QD 4.200 . 7.000 4.745 3.525 5.074 . 0 0 "[ . 1 .]" 3
102 1 5 ILE MD 1 6 ASN QD 4.200 . 7.000 4.364 2.868 4.945 . 0 0 "[ . 1 .]" 3
103 1 10 TYR HB2 1 10 TYR QD 2.600 . 3.000 2.274 2.223 2.724 . 0 0 "[ . 1 .]" 3
104 1 10 TYR HB3 1 10 TYR QE 3.400 . 4.500 4.426 4.330 4.462 . 0 0 "[ . 1 .]" 3
105 1 10 TYR HB3 1 10 TYR QD 2.600 . 3.000 2.620 2.212 2.714 . 0 0 "[ . 1 .]" 3
106 1 10 TYR HB2 1 10 TYR QE 3.400 . 4.500 4.347 4.319 4.478 . 0 0 "[ . 1 .]" 3
107 1 10 TYR QD 1 40 GLN HG3 4.200 . 6.500 3.358 2.860 4.789 . 0 0 "[ . 1 .]" 3
108 1 10 TYR QD 1 40 GLN HG2 4.200 . 6.500 4.231 3.855 4.804 . 0 0 "[ . 1 .]" 3
109 1 10 TYR QE 1 40 GLN HG3 4.200 . 6.500 4.583 4.010 5.118 . 0 0 "[ . 1 .]" 3
110 1 10 TYR QD 1 11 ASN HB3 4.200 . 6.500 4.287 3.575 4.951 . 0 0 "[ . 1 .]" 3
111 1 10 TYR QD 1 11 ASN HB2 4.200 . 6.500 3.514 2.351 4.943 . 0 0 "[ . 1 .]" 3
112 1 31 HIS HB3 1 31 HIS HD2 3.400 . 4.000 3.419 3.351 3.508 . 0 0 "[ . 1 .]" 3
113 1 31 HIS HB2 1 31 HIS HD2 3.400 . 4.000 2.773 2.734 2.813 . 0 0 "[ . 1 .]" 3
114 1 20 ARG HG2 1 31 HIS HD2 4.200 . 6.000 5.496 4.627 6.027 0.027 10 0 "[ . 1 .]" 3
115 1 20 ARG HG3 1 31 HIS HD2 4.200 . 6.000 5.468 4.444 6.044 0.044 14 0 "[ . 1 .]" 3
116 1 20 ARG HB3 1 31 HIS HD2 4.200 . 6.000 4.726 4.060 5.222 . 0 0 "[ . 1 .]" 3
117 1 20 ARG HB2 1 31 HIS HD2 4.200 . 6.000 5.556 4.886 6.017 0.017 11 0 "[ . 1 .]" 3
118 1 34 PHE QD 1 39 CYS HB3 4.200 . 6.500 4.226 3.586 5.862 . 0 0 "[ . 1 .]" 3
119 1 34 PHE QD 1 39 CYS HB2 4.200 . 6.500 5.054 4.194 5.747 . 0 0 "[ . 1 .]" 3
120 1 20 ARG HG2 1 34 PHE QD 4.200 . 6.500 4.458 3.345 5.688 . 0 0 "[ . 1 .]" 3
121 1 20 ARG HB3 1 34 PHE QD 4.200 . 6.500 3.146 2.551 3.623 . 0 0 "[ . 1 .]" 3
122 1 20 ARG HA 1 34 PHE HZ 4.200 . 6.000 3.406 2.784 4.269 . 0 0 "[ . 1 .]" 3
123 1 20 ARG HG3 1 34 PHE HZ 4.200 . 6.000 3.924 2.336 5.686 . 0 0 "[ . 1 .]" 3
124 1 40 GLN HE22 1 40 GLN HG3 3.400 . 4.000 3.958 3.469 4.086 0.086 15 0 "[ . 1 .]" 3
125 1 40 GLN HE22 1 40 GLN HG2 3.400 . 4.000 3.693 3.610 3.833 . 0 0 "[ . 1 .]" 3
126 1 40 GLN HE21 1 40 GLN HG2 3.400 . 4.000 2.761 2.586 3.037 . 0 0 "[ . 1 .]" 3
127 1 40 GLN HE21 1 40 GLN HG3 3.400 . 4.000 3.265 2.188 3.545 . 0 0 "[ . 1 .]" 3
128 1 20 ARG HE 1 20 ARG HG2 3.400 . 4.000 3.338 2.163 4.002 0.002 3 0 "[ . 1 .]" 3
129 1 20 ARG HB2 1 20 ARG HE 3.400 . 4.000 3.512 1.948 4.066 0.066 14 0 "[ . 1 .]" 3
130 1 20 ARG HB3 1 20 ARG HE 3.400 . 4.000 3.468 2.038 4.051 0.051 1 0 "[ . 1 .]" 3
131 1 32 PRO HB2 1 32 PRO HD3 3.400 . 4.000 3.891 3.865 3.913 . 0 0 "[ . 1 .]" 3
132 1 32 PRO HB2 1 32 PRO HD2 3.400 . 4.000 2.964 2.918 3.001 . 0 0 "[ . 1 .]" 3
133 1 9 ARG QB 1 9 ARG HE 4.200 . 6.500 3.031 1.956 4.193 . 0 0 "[ . 1 .]" 3
134 1 20 ARG HB3 1 20 ARG HD2 3.400 . 4.000 3.218 2.082 4.195 0.195 10 0 "[ . 1 .]" 3
135 1 20 ARG HB2 1 20 ARG HD2 3.400 . 4.000 3.219 2.169 3.846 . 0 0 "[ . 1 .]" 3
136 1 20 ARG HB3 1 20 ARG HD3 3.400 . 4.000 3.453 2.577 4.114 0.114 7 0 "[ . 1 .]" 3
137 1 29 ARG HB2 1 29 ARG HD3 3.400 . 4.000 2.866 1.988 3.973 . 0 0 "[ . 1 .]" 3
138 1 29 ARG HB3 1 29 ARG HD3 3.400 . 4.000 3.174 2.004 3.983 . 0 0 "[ . 1 .]" 3
139 1 29 ARG HB2 1 29 ARG HD2 3.400 . 4.000 3.247 2.031 3.946 . 0 0 "[ . 1 .]" 3
140 1 29 ARG HB3 1 29 ARG HD2 3.400 . 4.000 3.555 2.580 4.148 0.148 14 0 "[ . 1 .]" 3
141 1 32 PRO HB3 1 32 PRO HD2 3.400 . 4.000 3.890 3.879 3.896 . 0 0 "[ . 1 .]" 3
142 1 31 HIS HB2 1 34 PHE QD 4.200 . 6.500 2.431 1.998 3.159 . 0 0 "[ . 1 .]" 3
143 1 31 HIS HB3 1 34 PHE QD 4.200 . 6.500 4.016 3.637 4.624 . 0 0 "[ . 1 .]" 3
144 1 22 LEU HG 1 24 PHE QE 3.400 . 4.500 3.530 2.610 4.448 . 0 0 "[ . 1 .]" 3
145 1 22 LEU QD 1 24 PHE QE 4.200 . 7.000 2.385 1.802 4.242 . 0 0 "[ . 1 .]" 3
146 1 24 PHE HB3 1 24 PHE QE 4.200 . 7.000 4.408 4.337 4.495 . 0 0 "[ . 1 .]" 3
147 1 24 PHE HB2 1 24 PHE QE 4.200 . 7.000 4.416 4.343 4.499 . 0 0 "[ . 1 .]" 3
148 1 24 PHE QD 1 29 ARG QB 4.200 . 5.000 3.072 1.941 4.135 . 0 0 "[ . 1 .]" 3
149 1 24 PHE QD 1 29 ARG HG2 4.200 . 6.500 4.714 1.942 6.199 . 0 0 "[ . 1 .]" 3
150 1 24 PHE QD 1 29 ARG HG3 4.200 . 6.500 4.915 1.974 6.149 . 0 0 "[ . 1 .]" 3
151 1 24 PHE QE 1 29 ARG QB 4.200 . 7.000 2.593 1.833 3.908 . 0 0 "[ . 1 .]" 3
152 1 22 LEU QB 1 24 PHE HZ 4.200 . 6.000 4.610 2.549 5.547 . 0 0 "[ . 1 .]" 3
153 1 31 HIS HB3 1 32 PRO HD2 2.600 . 3.000 2.308 2.195 2.446 . 0 0 "[ . 1 .]" 3
154 1 31 HIS HB3 1 32 PRO HD3 3.400 . 4.000 2.851 2.701 3.072 . 0 0 "[ . 1 .]" 3
155 1 30 CYS HB2 1 34 PHE HB3 3.400 . 4.000 3.779 2.816 4.283 0.283 14 0 "[ . 1 .]" 3
156 1 5 ILE HB 1 5 ILE MD 3.400 . 4.500 2.958 2.244 3.230 . 0 0 "[ . 1 .]" 3
157 1 27 LYS QD 1 27 LYS HG3 2.600 . 3.500 2.359 2.146 2.533 . 0 0 "[ . 1 .]" 3
158 1 27 LYS QD 1 27 LYS HG2 2.600 . 3.500 2.288 2.145 2.521 . 0 0 "[ . 1 .]" 3
159 1 30 CYS HB2 1 39 CYS HB3 3.400 . 4.000 2.871 2.311 4.055 0.055 5 0 "[ . 1 .]" 3
160 1 20 ARG HB3 1 39 CYS HB3 3.400 . 4.000 3.950 3.284 4.098 0.098 2 0 "[ . 1 .]" 3
161 1 20 ARG HB2 1 39 CYS HB3 4.200 . 6.000 3.952 2.169 4.945 . 0 0 "[ . 1 .]" 3
162 1 7 CYS HB3 1 14 VAL HB 3.400 . 4.000 3.144 1.779 4.072 0.072 7 0 "[ . 1 .]" 3
163 1 3 ASP QB 1 5 ILE MG 3.400 . 5.000 3.470 3.076 3.823 . 0 0 "[ . 1 .]" 3
164 1 3 ASP QB 1 5 ILE MD 4.200 . 6.500 3.940 2.524 4.781 . 0 0 "[ . 1 .]" 3
165 1 8 GLU HB2 1 38 ALA MB 2.600 . 3.500 2.559 2.413 2.765 . 0 0 "[ . 1 .]" 3
166 1 8 GLU HB3 1 38 ALA MB 3.400 . 4.500 3.489 3.405 3.643 . 0 0 "[ . 1 .]" 3
167 1 40 GLN HG3 1 41 ALA MB 3.400 . 4.500 3.546 3.506 3.647 . 0 0 "[ . 1 .]" 3
168 1 35 GLU QG 1 41 ALA MB 4.200 . 6.500 4.129 1.647 4.725 0.153 6 0 "[ . 1 .]" 3
169 1 35 GLU HB2 1 41 ALA MB 3.400 . 4.500 2.732 1.974 3.586 . 0 0 "[ . 1 .]" 3
170 1 35 GLU HB3 1 41 ALA MB 3.400 . 4.500 3.345 2.973 3.669 . 0 0 "[ . 1 .]" 3
171 1 10 TYR HB3 1 38 ALA MB 2.600 . 3.500 2.136 1.891 2.300 . 0 0 "[ . 1 .]" 3
172 1 10 TYR HB2 1 38 ALA MB 3.400 . 4.500 3.394 3.115 3.564 . 0 0 "[ . 1 .]" 3
173 1 18 PRO QB 1 22 LEU MD2 3.400 . 4.500 3.033 2.201 3.319 . 0 0 "[ . 1 .]" 3
174 1 7 CYS HB3 1 14 VAL QG 3.400 . 5.000 2.676 1.784 3.832 0.016 4 0 "[ . 1 .]" 3
175 1 7 CYS HB2 1 14 VAL QG 3.400 . 5.000 2.487 1.828 3.470 . 0 0 "[ . 1 .]" 3
176 1 3 ASP QB 1 4 THR MG 4.200 . 6.500 4.084 2.669 4.649 . 0 0 "[ . 1 .]" 3
177 1 38 ALA MB 1 40 GLN HE22 3.400 . 4.500 3.073 2.466 3.683 . 0 0 "[ . 1 .]" 3
178 1 30 CYS HB2 1 34 PHE HB2 3.400 . 4.000 3.086 2.040 4.310 0.310 15 0 "[ . 1 .]" 3
179 1 10 TYR QD 1 38 ALA MB 3.400 . 5.000 3.687 2.639 3.943 . 0 0 "[ . 1 .]" 3
180 1 10 TYR QD 1 40 GLN HB3 3.400 . 5.000 2.450 1.905 3.380 . 0 0 "[ . 1 .]" 3
181 1 10 TYR QD 1 40 GLN HB2 3.400 . 5.000 3.050 2.158 3.853 . 0 0 "[ . 1 .]" 3
182 1 10 TYR QD 1 13 GLN HB2 4.200 . 6.500 3.498 2.902 5.393 . 0 0 "[ . 1 .]" 3
183 1 10 TYR QD 1 13 GLN HB3 4.200 . 6.500 4.869 4.001 6.048 . 0 0 "[ . 1 .]" 3
184 1 10 TYR QD 1 15 CYS QB 4.200 . 7.000 4.911 3.922 5.344 . 0 0 "[ . 1 .]" 3
185 1 10 TYR QE 1 40 GLN HB3 3.400 . 4.500 3.526 2.952 4.063 . 0 0 "[ . 1 .]" 3
186 1 10 TYR QE 1 40 GLN HB2 4.200 . 6.500 3.354 2.794 4.178 . 0 0 "[ . 1 .]" 3
187 1 10 TYR QE 1 13 GLN HB3 4.200 . 6.500 3.224 2.308 6.142 . 0 0 "[ . 1 .]" 3
188 1 10 TYR QE 1 13 GLN HB2 4.200 . 6.500 1.766 1.207 5.548 0.593 5 3 "[-* + 1 .]" 3
189 1 10 TYR QE 1 15 CYS QB 4.200 . 7.000 5.417 4.292 5.897 . 0 0 "[ . 1 .]" 3
190 1 10 TYR QE 1 38 ALA MB 4.200 . 7.000 5.160 4.566 5.373 . 0 0 "[ . 1 .]" 3
191 1 22 LEU QD 1 24 PHE HZ 4.200 . 7.000 3.033 1.794 4.772 0.006 9 0 "[ . 1 .]" 3
192 1 22 LEU MD2 1 31 HIS HE1 4.200 . 6.500 3.395 2.869 5.352 . 0 0 "[ . 1 .]" 3
193 1 22 LEU MD1 1 31 HIS HE1 4.200 . 6.500 4.875 2.954 5.441 . 0 0 "[ . 1 .]" 3
194 1 22 LEU HG 1 31 HIS HE1 4.200 . 6.000 5.401 4.083 6.060 0.060 11 0 "[ . 1 .]" 3
195 1 22 LEU QB 1 31 HIS HE1 4.200 . 6.500 5.016 3.215 5.871 . 0 0 "[ . 1 .]" 3
196 1 24 PHE QD 1 25 CYS HB3 3.400 . 4.500 3.787 2.861 4.602 0.102 1 0 "[ . 1 .]" 3
197 1 24 PHE QD 1 25 CYS HB2 4.200 . 6.500 4.578 3.961 5.382 . 0 0 "[ . 1 .]" 3
198 1 30 CYS HB2 1 39 CYS HB2 3.400 . 4.000 3.467 1.848 4.097 0.097 4 0 "[ . 1 .]" 3
199 1 15 CYS HB2 1 23 CYS HB3 4.200 . 6.000 4.139 2.906 5.912 . 0 0 "[ . 1 .]" 3
200 1 14 VAL QG 1 15 CYS HB2 4.200 . 6.500 3.292 2.231 3.705 . 0 0 "[ . 1 .]" 3
201 1 14 VAL QG 1 15 CYS HB3 4.200 . 6.500 4.345 3.586 4.936 . 0 0 "[ . 1 .]" 3
202 1 2 CYS HB2 1 25 CYS HB2 3.400 . 4.000 2.927 1.819 4.077 0.077 13 0 "[ . 1 .]" 3
203 1 2 CYS HB3 1 25 CYS HB2 4.200 . 6.000 2.736 1.947 4.010 . 0 0 "[ . 1 .]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 9.725
_Distance_constraint_stats_list.Viol_max 0.070
_Distance_constraint_stats_list.Viol_rms 0.0164
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0072
_Distance_constraint_stats_list.Viol_average_violations_only 0.0324
_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 20 ARG 0.008 0.008 3 0 "[ . 1 .]"
1 22 LEU 0.468 0.070 10 0 "[ . 1 .]"
1 24 PHE 0.172 0.048 15 0 "[ . 1 .]"
1 27 LYS 0.172 0.048 15 0 "[ . 1 .]"
1 29 ARG 0.468 0.070 10 0 "[ . 1 .]"
1 31 HIS 0.008 0.008 3 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 22 LEU H 1 29 ARG O 1.800 . 2.300 2.304 2.138 2.370 0.070 10 0 "[ . 1 .]" 4
2 1 22 LEU N 1 29 ARG O 2.800 2.400 3.300 3.208 2.996 3.343 0.043 10 0 "[ . 1 .]" 4
3 1 24 PHE H 1 27 LYS O 1.800 . 2.300 1.635 1.453 2.167 0.047 5 0 "[ . 1 .]" 4
4 1 24 PHE N 1 27 LYS O 2.800 2.400 3.300 2.550 2.352 3.000 0.048 15 0 "[ . 1 .]" 4
5 1 20 ARG O 1 31 HIS H 1.800 . 2.300 2.015 1.705 2.308 0.008 3 0 "[ . 1 .]" 4
6 1 20 ARG O 1 31 HIS N 2.800 2.400 3.300 2.942 2.622 3.286 . 0 0 "[ . 1 .]" 4
stop_
save_
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