NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403847 |
1wt8   |
6037 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wt8
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 213
_Distance_constraint_stats_list.Viol_count 965
_Distance_constraint_stats_list.Viol_total 2260.587
_Distance_constraint_stats_list.Viol_max 0.480
_Distance_constraint_stats_list.Viol_rms 0.0707
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0265
_Distance_constraint_stats_list.Viol_average_violations_only 0.1171
_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 PRO 6.563 0.390 8 0 "[ . 1 . 2]"
1 3 TYR 4.691 0.273 9 0 "[ . 1 . 2]"
1 5 VAL 5.491 0.242 17 0 "[ . 1 . 2]"
1 6 ASN 15.212 0.480 19 0 "[ . 1 . 2]"
1 7 CYS 16.342 0.426 10 0 "[ . 1 . 2]"
1 8 LYS 2.736 0.276 10 0 "[ . 1 . 2]"
1 9 THR 0.475 0.086 16 0 "[ . 1 . 2]"
1 10 ASP 7.955 0.320 16 0 "[ . 1 . 2]"
1 11 ARG 7.003 0.320 16 0 "[ . 1 . 2]"
1 12 ASP 6.772 0.305 2 0 "[ . 1 . 2]"
1 13 CYS 16.626 0.256 9 0 "[ . 1 . 2]"
1 14 VAL 11.538 0.226 3 0 "[ . 1 . 2]"
1 15 MET 6.982 0.226 3 0 "[ . 1 . 2]"
1 16 CYS 12.093 0.438 14 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 6.268 0.246 5 0 "[ . 1 . 2]"
1 19 GLY 5.104 0.259 5 0 "[ . 1 . 2]"
1 20 ILE 4.875 0.259 5 0 "[ . 1 . 2]"
1 21 SER 0.952 0.096 13 0 "[ . 1 . 2]"
1 22 CYS 7.976 0.426 10 0 "[ . 1 . 2]"
1 23 LYS 2.785 0.308 6 0 "[ . 1 . 2]"
1 24 ASN 7.644 0.415 5 0 "[ . 1 . 2]"
1 25 GLY 4.035 0.169 6 0 "[ . 1 . 2]"
1 26 TYR 3.425 0.203 20 0 "[ . 1 . 2]"
1 27 CYS 4.483 0.285 17 0 "[ . 1 . 2]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLY 0.273 0.086 5 0 "[ . 1 . 2]"
1 30 CYS 7.403 0.438 14 0 "[ . 1 . 2]"
1 31 THR 0.439 0.075 12 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 PRO HA 1 2 PRO QD . . 2.900 3.228 2.895 3.290 0.390 8 0 "[ . 1 . 2]" 1
2 1 2 PRO HA 1 3 TYR H . . 3.700 2.811 2.395 3.671 . 0 0 "[ . 1 . 2]" 1
3 1 3 TYR H 1 3 TYR HB2 . . 4.400 2.553 2.039 3.651 . 0 0 "[ . 1 . 2]" 1
4 1 3 TYR H 1 3 TYR HB3 . . 3.100 3.335 3.229 3.373 0.273 9 0 "[ . 1 . 2]" 1
5 1 3 TYR HA 1 3 TYR HB2 . . 3.100 3.018 2.870 3.053 . 0 0 "[ . 1 . 2]" 1
6 1 3 TYR HA 1 3 TYR HB3 . . 3.100 2.365 2.111 2.641 . 0 0 "[ . 1 . 2]" 1
7 1 3 TYR HB2 1 5 VAL MG1 . . 4.300 3.693 3.620 3.750 . 0 0 "[ . 1 . 2]" 1
8 1 3 TYR HB3 1 5 VAL MG1 . . 4.300 3.572 3.141 3.644 . 0 0 "[ . 1 . 2]" 1
9 1 5 VAL H 1 5 VAL HB . . 3.100 2.570 1.955 3.282 0.182 2 0 "[ . 1 . 2]" 1
10 1 5 VAL H 1 5 VAL MG1 . . 3.500 3.118 2.948 3.261 . 0 0 "[ . 1 . 2]" 1
11 1 5 VAL H 1 6 ASN H . . 4.100 4.119 3.949 4.288 0.188 10 0 "[ . 1 . 2]" 1
12 1 5 VAL HA 1 5 VAL HB . . 3.000 2.928 2.766 3.038 0.038 14 0 "[ . 1 . 2]" 1
13 1 5 VAL HA 1 5 VAL MG1 . . 3.500 2.232 1.900 2.704 . 0 0 "[ . 1 . 2]" 1
14 1 5 VAL HA 1 6 ASN H . . 3.100 2.109 1.968 2.285 . 0 0 "[ . 1 . 2]" 1
15 1 5 VAL HB 1 6 ASN H . . 4.400 4.168 3.585 4.491 0.091 11 0 "[ . 1 . 2]" 1
16 1 5 VAL HB 1 27 CYS H . . 3.500 3.557 3.064 3.742 0.242 17 0 "[ . 1 . 2]" 1
17 1 5 VAL MG1 1 6 ASN H . . 3.600 3.148 3.061 3.249 . 0 0 "[ . 1 . 2]" 1
18 1 5 VAL MG1 1 30 CYS HB2 . . 3.500 2.945 2.593 3.089 . 0 0 "[ . 1 . 2]" 1
19 1 6 ASN H 1 6 ASN HB2 . . 3.700 2.158 1.959 3.708 0.008 8 0 "[ . 1 . 2]" 1
20 1 6 ASN H 1 6 ASN HB3 . . 2.800 3.185 2.714 3.280 0.480 19 0 "[ . 1 . 2]" 1
21 1 6 ASN HB2 1 7 CYS H . . 3.300 3.514 2.172 3.638 0.338 14 0 "[ . 1 . 2]" 1
22 1 6 ASN HB3 1 7 CYS H . . 3.200 2.366 2.169 3.415 0.215 8 0 "[ . 1 . 2]" 1
23 1 7 CYS H 1 7 CYS HB3 . . 3.600 3.466 2.960 3.756 0.156 10 0 "[ . 1 . 2]" 1
24 1 7 CYS H 1 26 TYR HA . . 3.600 3.645 3.612 3.675 0.075 16 0 "[ . 1 . 2]" 1
25 1 7 CYS HA 1 7 CYS HB2 . . 3.000 2.496 2.306 2.622 . 0 0 "[ . 1 . 2]" 1
26 1 7 CYS HB2 1 8 LYS H . . 4.600 2.993 2.447 3.552 . 0 0 "[ . 1 . 2]" 1
27 1 7 CYS HB2 1 9 THR H . . 3.100 2.583 2.272 3.087 . 0 0 "[ . 1 . 2]" 1
28 1 7 CYS HB2 1 12 ASP H . . 3.700 3.798 3.695 4.005 0.305 2 0 "[ . 1 . 2]" 1
29 1 7 CYS HB2 1 22 CYS HB3 . . 2.900 3.248 3.154 3.326 0.426 10 0 "[ . 1 . 2]" 1
30 1 8 LYS H 1 8 LYS QB . . 3.500 2.255 2.171 2.338 . 0 0 "[ . 1 . 2]" 1
31 1 8 LYS H 1 8 LYS HG2 . . 4.200 4.134 3.684 4.386 0.186 9 0 "[ . 1 . 2]" 1
32 1 8 LYS H 1 8 LYS QE . . 4.500 2.851 2.028 4.087 . 0 0 "[ . 1 . 2]" 1
33 1 8 LYS H 1 9 THR H . . 2.600 2.335 2.084 2.624 0.024 13 0 "[ . 1 . 2]" 1
34 1 8 LYS H 1 12 ASP HB3 . . 3.800 2.469 2.173 2.873 . 0 0 "[ . 1 . 2]" 1
35 1 8 LYS HA 1 8 LYS HG2 . . 3.100 2.974 2.265 3.376 0.276 10 0 "[ . 1 . 2]" 1
36 1 8 LYS HA 1 8 LYS HG3 . . 2.800 2.417 2.078 2.857 0.057 20 0 "[ . 1 . 2]" 1
37 1 8 LYS HA 1 8 LYS QD . . 4.800 3.925 2.906 4.151 . 0 0 "[ . 1 . 2]" 1
38 1 8 LYS QB 1 9 THR H . . 4.300 2.698 2.211 3.100 . 0 0 "[ . 1 . 2]" 1
39 1 8 LYS QB 1 11 ARG QD . . 5.700 4.437 3.936 4.599 . 0 0 "[ . 1 . 2]" 1
40 1 8 LYS QE 1 9 THR H . . 5.500 4.306 3.527 4.862 . 0 0 "[ . 1 . 2]" 1
41 1 9 THR H 1 9 THR HB . . 3.700 3.655 3.520 3.786 0.086 16 0 "[ . 1 . 2]" 1
42 1 9 THR H 1 9 THR MG . . 3.500 2.805 2.553 3.011 . 0 0 "[ . 1 . 2]" 1
43 1 9 THR H 1 12 ASP HB3 . . 3.000 2.670 2.218 3.045 0.045 9 0 "[ . 1 . 2]" 1
44 1 10 ASP H 1 10 ASP HB2 . . 3.200 2.667 2.191 3.361 0.161 19 0 "[ . 1 . 2]" 1
45 1 10 ASP H 1 10 ASP HB3 . . 3.500 2.946 1.974 3.515 0.015 2 0 "[ . 1 . 2]" 1
46 1 10 ASP H 1 11 ARG H . . 3.000 2.813 2.304 3.077 0.077 20 0 "[ . 1 . 2]" 1
47 1 10 ASP HA 1 10 ASP HB3 . . 3.000 2.684 2.528 3.057 0.057 1 0 "[ . 1 . 2]" 1
48 1 10 ASP HA 1 11 ARG H . . 3.900 3.470 3.401 3.567 . 0 0 "[ . 1 . 2]" 1
49 1 10 ASP HA 1 12 ASP H . . 4.000 3.764 3.583 3.920 . 0 0 "[ . 1 . 2]" 1
50 1 10 ASP HA 1 13 CYS H . . 3.300 3.513 3.454 3.556 0.256 9 0 "[ . 1 . 2]" 1
51 1 10 ASP HB2 1 11 ARG H . . 4.300 2.847 2.074 4.061 . 0 0 "[ . 1 . 2]" 1
52 1 10 ASP HB3 1 11 ARG H . . 3.100 3.152 2.487 3.420 0.320 16 0 "[ . 1 . 2]" 1
53 1 11 ARG H 1 11 ARG HA . . 3.000 2.795 2.744 2.826 . 0 0 "[ . 1 . 2]" 1
54 1 11 ARG H 1 11 ARG QB . . 3.500 2.307 2.093 2.787 . 0 0 "[ . 1 . 2]" 1
55 1 11 ARG H 1 11 ARG QG . . 4.400 3.432 2.069 4.052 . 0 0 "[ . 1 . 2]" 1
56 1 11 ARG H 1 11 ARG QD . . 5.700 4.008 3.066 4.322 . 0 0 "[ . 1 . 2]" 1
57 1 11 ARG H 1 12 ASP H . . 2.900 2.953 2.915 3.041 0.141 7 0 "[ . 1 . 2]" 1
58 1 11 ARG HA 1 11 ARG QG . . 3.700 2.865 2.469 3.441 . 0 0 "[ . 1 . 2]" 1
59 1 11 ARG HA 1 11 ARG QD . . 4.900 4.017 3.737 4.492 . 0 0 "[ . 1 . 2]" 1
60 1 11 ARG HA 1 12 ASP H . . 3.700 3.534 3.422 3.598 . 0 0 "[ . 1 . 2]" 1
61 1 11 ARG HA 1 13 CYS H . . 3.500 3.660 3.580 3.734 0.234 18 0 "[ . 1 . 2]" 1
62 1 11 ARG HA 1 14 VAL H . . 3.200 3.004 2.595 3.217 0.017 18 0 "[ . 1 . 2]" 1
63 1 11 ARG HA 1 14 VAL HB . . 3.200 2.393 2.129 2.576 . 0 0 "[ . 1 . 2]" 1
64 1 11 ARG HA 1 14 VAL MG1 . . 3.500 2.941 2.915 2.993 . 0 0 "[ . 1 . 2]" 1
65 1 11 ARG QB 1 12 ASP H . . 4.200 3.258 2.822 3.853 . 0 0 "[ . 1 . 2]" 1
66 1 11 ARG QG 1 12 ASP H . . 4.800 3.677 2.149 4.334 . 0 0 "[ . 1 . 2]" 1
67 1 12 ASP H 1 12 ASP HA . . 3.000 2.878 2.848 2.895 . 0 0 "[ . 1 . 2]" 1
68 1 12 ASP H 1 12 ASP HB3 . . 2.500 2.591 2.536 2.645 0.145 7 0 "[ . 1 . 2]" 1
69 1 12 ASP H 1 13 CYS H . . 2.500 2.528 2.473 2.565 0.065 6 0 "[ . 1 . 2]" 1
70 1 12 ASP HA 1 12 ASP HB2 . . 2.800 2.648 2.558 2.731 . 0 0 "[ . 1 . 2]" 1
71 1 12 ASP HA 1 14 VAL H . . 4.100 4.161 4.121 4.207 0.107 10 0 "[ . 1 . 2]" 1
72 1 12 ASP HB3 1 13 CYS H . . 3.600 3.395 3.084 3.581 . 0 0 "[ . 1 . 2]" 1
73 1 13 CYS H 1 13 CYS HA . . 2.900 3.004 2.994 3.014 0.114 6 0 "[ . 1 . 2]" 1
74 1 13 CYS H 1 13 CYS QB . . 3.600 2.358 2.247 2.735 . 0 0 "[ . 1 . 2]" 1
75 1 13 CYS H 1 14 VAL H . . 2.800 2.058 1.929 2.323 . 0 0 "[ . 1 . 2]" 1
76 1 13 CYS HA 1 14 VAL H . . 4.100 3.230 3.153 3.297 . 0 0 "[ . 1 . 2]" 1
77 1 13 CYS HA 1 15 MET H . . 3.100 3.160 3.128 3.203 0.103 3 0 "[ . 1 . 2]" 1
78 1 13 CYS HA 1 16 CYS H . . 3.200 3.256 3.216 3.338 0.138 3 0 "[ . 1 . 2]" 1
79 1 13 CYS QB 1 14 VAL H . . 3.300 3.345 3.155 3.414 0.114 13 0 "[ . 1 . 2]" 1
80 1 13 CYS QB 1 14 VAL MG1 . . 4.300 4.453 4.359 4.524 0.224 8 0 "[ . 1 . 2]" 1
81 1 13 CYS QB 1 20 ILE HB . . 3.300 2.618 2.151 3.039 . 0 0 "[ . 1 . 2]" 1
82 1 13 CYS QB 1 20 ILE MG . . 4.200 2.522 2.231 3.043 . 0 0 "[ . 1 . 2]" 1
83 1 13 CYS QB 1 27 CYS HB2 . . 3.200 2.853 2.565 3.112 . 0 0 "[ . 1 . 2]" 1
84 1 14 VAL H 1 14 VAL HA . . 2.900 2.758 2.693 2.820 . 0 0 "[ . 1 . 2]" 1
85 1 14 VAL H 1 14 VAL HB . . 2.600 2.232 2.154 2.314 . 0 0 "[ . 1 . 2]" 1
86 1 14 VAL H 1 14 VAL MG1 . . 3.500 1.910 1.864 1.983 . 0 0 "[ . 1 . 2]" 1
87 1 14 VAL H 1 15 MET H . . 3.000 2.817 2.700 2.984 . 0 0 "[ . 1 . 2]" 1
88 1 14 VAL HA 1 14 VAL HB . . 3.100 2.432 2.382 2.474 . 0 0 "[ . 1 . 2]" 1
89 1 14 VAL HA 1 14 VAL MG1 . . 3.500 3.120 3.100 3.144 . 0 0 "[ . 1 . 2]" 1
90 1 14 VAL HA 1 15 MET H . . 4.400 3.406 3.380 3.421 . 0 0 "[ . 1 . 2]" 1
91 1 14 VAL HA 1 16 CYS H . . 3.700 3.808 3.778 3.833 0.133 13 0 "[ . 1 . 2]" 1
92 1 14 VAL HA 1 17 GLY H . . 4.600 3.748 3.315 4.053 . 0 0 "[ . 1 . 2]" 1
93 1 14 VAL HA 1 20 ILE MG . . 5.900 4.964 4.916 5.034 . 0 0 "[ . 1 . 2]" 1
94 1 14 VAL HB 1 15 MET H . . 3.500 3.699 3.677 3.726 0.226 3 0 "[ . 1 . 2]" 1
95 1 14 VAL MG1 1 15 MET H . . 3.700 1.771 1.729 1.821 . 0 0 "[ . 1 . 2]" 1
96 1 15 MET H 1 15 MET HA . . 2.900 2.830 2.818 2.843 . 0 0 "[ . 1 . 2]" 1
97 1 15 MET H 1 15 MET QB . . 3.600 2.484 2.418 2.534 . 0 0 "[ . 1 . 2]" 1
98 1 15 MET H 1 15 MET HG2 . . 4.900 2.093 2.042 2.156 . 0 0 "[ . 1 . 2]" 1
99 1 15 MET H 1 15 MET HG3 . . 3.300 3.322 3.312 3.339 0.039 13 0 "[ . 1 . 2]" 1
100 1 15 MET H 1 16 CYS H . . 2.700 2.723 2.702 2.739 0.039 7 0 "[ . 1 . 2]" 1
101 1 15 MET HA 1 15 MET HG2 . . 3.800 3.732 3.705 3.758 . 0 0 "[ . 1 . 2]" 1
102 1 15 MET HA 1 15 MET HG3 . . 3.700 3.736 3.726 3.746 0.046 12 0 "[ . 1 . 2]" 1
103 1 15 MET HA 1 16 CYS H . . 3.600 3.446 3.417 3.469 . 0 0 "[ . 1 . 2]" 1
104 1 15 MET HG2 1 16 CYS H . . 2.900 2.903 2.803 2.946 0.046 17 0 "[ . 1 . 2]" 1
105 1 15 MET HG3 1 16 CYS H . . 3.300 2.740 2.515 2.918 . 0 0 "[ . 1 . 2]" 1
106 1 16 CYS H 1 16 CYS HB2 . . 3.000 2.297 2.232 2.368 . 0 0 "[ . 1 . 2]" 1
107 1 16 CYS H 1 16 CYS HB3 . . 3.600 3.594 3.552 3.625 0.025 19 0 "[ . 1 . 2]" 1
108 1 16 CYS H 1 17 GLY H . . 3.100 2.629 2.503 2.743 . 0 0 "[ . 1 . 2]" 1
109 1 16 CYS HA 1 16 CYS HB3 . . 2.900 2.556 2.508 2.646 . 0 0 "[ . 1 . 2]" 1
110 1 16 CYS HB2 1 17 GLY H . . 3.600 3.224 3.022 3.555 . 0 0 "[ . 1 . 2]" 1
111 1 16 CYS HB2 1 20 ILE HB . . 2.600 2.685 2.568 2.767 0.167 6 0 "[ . 1 . 2]" 1
112 1 16 CYS HB2 1 20 ILE MG . . 4.000 2.436 2.212 2.992 . 0 0 "[ . 1 . 2]" 1
113 1 16 CYS HB2 1 20 ILE HG12 . . 3.800 3.167 2.887 3.588 . 0 0 "[ . 1 . 2]" 1
114 1 16 CYS HB2 1 20 ILE HG13 . . 2.500 2.270 2.120 2.580 0.080 2 0 "[ . 1 . 2]" 1
115 1 16 CYS HB2 1 20 ILE MD . . 5.000 3.940 3.821 4.150 . 0 0 "[ . 1 . 2]" 1
116 1 16 CYS HB2 1 30 CYS HA . . 3.500 3.237 2.915 3.562 0.062 2 0 "[ . 1 . 2]" 1
117 1 16 CYS HB3 1 20 ILE MG . . 4.500 2.786 2.438 3.418 . 0 0 "[ . 1 . 2]" 1
118 1 16 CYS HB3 1 20 ILE HG12 . . 4.200 3.969 3.787 4.156 . 0 0 "[ . 1 . 2]" 1
119 1 16 CYS HB3 1 20 ILE HG13 . . 2.500 2.449 2.274 2.579 0.079 10 0 "[ . 1 . 2]" 1
120 1 16 CYS HB3 1 20 ILE MD . . 5.300 3.861 3.677 4.067 . 0 0 "[ . 1 . 2]" 1
121 1 16 CYS HB3 1 30 CYS H . . 4.200 4.276 3.835 4.415 0.215 4 0 "[ . 1 . 2]" 1
122 1 16 CYS HB3 1 30 CYS HA . . 2.600 2.061 1.955 2.237 . 0 0 "[ . 1 . 2]" 1
123 1 16 CYS HB3 1 30 CYS HB2 . . 3.000 3.194 3.017 3.438 0.438 14 0 "[ . 1 . 2]" 1
124 1 17 GLY H 1 18 LEU H . . 4.800 3.360 2.978 4.306 . 0 0 "[ . 1 . 2]" 1
125 1 17 GLY HA2 1 18 LEU H . . 3.500 3.400 2.489 3.459 . 0 0 "[ . 1 . 2]" 1
126 1 17 GLY HA3 1 18 LEU H . . 3.000 2.328 2.260 2.663 . 0 0 "[ . 1 . 2]" 1
127 1 18 LEU H 1 18 LEU HG . . 4.200 4.299 4.258 4.385 0.185 8 0 "[ . 1 . 2]" 1
128 1 18 LEU H 1 19 GLY H . . 3.700 3.451 2.836 3.799 0.099 16 0 "[ . 1 . 2]" 1
129 1 18 LEU HA 1 18 LEU HG . . 3.000 2.603 2.050 3.132 0.132 1 0 "[ . 1 . 2]" 1
130 1 18 LEU HA 1 18 LEU MD2 . . 3.500 3.088 2.984 3.214 . 0 0 "[ . 1 . 2]" 1
131 1 18 LEU HA 1 19 GLY H . . 3.600 3.163 2.867 3.440 . 0 0 "[ . 1 . 2]" 1
132 1 18 LEU HG 1 19 GLY H . . 2.700 2.521 1.979 2.946 0.246 5 0 "[ . 1 . 2]" 1
133 1 18 LEU MD2 1 19 GLY H . . 3.900 2.533 1.696 3.359 . 0 0 "[ . 1 . 2]" 1
134 1 19 GLY H 1 19 GLY HA2 . . 3.100 2.860 2.752 2.903 . 0 0 "[ . 1 . 2]" 1
135 1 19 GLY H 1 19 GLY HA3 . . 2.800 2.352 2.285 2.527 . 0 0 "[ . 1 . 2]" 1
136 1 19 GLY H 1 20 ILE H . . 2.900 2.908 2.210 3.159 0.259 5 0 "[ . 1 . 2]" 1
137 1 19 GLY HA2 1 20 ILE H . . 4.000 2.939 2.524 3.488 . 0 0 "[ . 1 . 2]" 1
138 1 19 GLY HA3 1 20 ILE H . . 3.800 3.104 2.423 3.481 . 0 0 "[ . 1 . 2]" 1
139 1 20 ILE H 1 20 ILE HB . . 3.900 2.992 2.532 3.635 . 0 0 "[ . 1 . 2]" 1
140 1 20 ILE H 1 20 ILE MG . . 4.700 3.850 3.770 3.946 . 0 0 "[ . 1 . 2]" 1
141 1 20 ILE H 1 20 ILE HG12 . . 3.300 2.489 2.049 3.001 . 0 0 "[ . 1 . 2]" 1
142 1 20 ILE H 1 20 ILE HG13 . . 4.200 3.921 3.607 4.247 0.047 1 0 "[ . 1 . 2]" 1
143 1 20 ILE H 1 20 ILE MD . . 3.500 2.499 2.061 2.858 . 0 0 "[ . 1 . 2]" 1
144 1 20 ILE H 1 21 SER H . . 4.800 3.700 2.890 4.623 . 0 0 "[ . 1 . 2]" 1
145 1 20 ILE HA 1 20 ILE HB . . 3.100 3.047 3.027 3.070 . 0 0 "[ . 1 . 2]" 1
146 1 20 ILE HA 1 20 ILE MG . . 3.500 2.391 2.283 2.501 . 0 0 "[ . 1 . 2]" 1
147 1 20 ILE HA 1 20 ILE HG12 . . 3.700 3.379 3.262 3.520 . 0 0 "[ . 1 . 2]" 1
148 1 20 ILE HA 1 20 ILE HG13 . . 4.100 3.711 3.620 3.812 . 0 0 "[ . 1 . 2]" 1
149 1 20 ILE HA 1 20 ILE MD . . 3.500 2.145 2.071 2.241 . 0 0 "[ . 1 . 2]" 1
150 1 20 ILE HA 1 21 SER H . . 2.800 2.303 2.150 2.452 . 0 0 "[ . 1 . 2]" 1
151 1 20 ILE HB 1 20 ILE HG12 . . 2.700 2.319 2.274 2.378 . 0 0 "[ . 1 . 2]" 1
152 1 20 ILE HB 1 20 ILE HG13 . . 3.000 2.538 2.461 2.605 . 0 0 "[ . 1 . 2]" 1
153 1 20 ILE HG13 1 20 ILE MG . . 3.500 2.222 2.155 2.299 . 0 0 "[ . 1 . 2]" 1
154 1 20 ILE MG 1 21 SER H . . 4.700 3.682 2.639 3.953 . 0 0 "[ . 1 . 2]" 1
155 1 20 ILE MG 1 27 CYS HB2 . . 5.000 3.289 2.191 4.253 . 0 0 "[ . 1 . 2]" 1
156 1 20 ILE MG 1 30 CYS HA . . 4.400 2.314 2.049 3.107 . 0 0 "[ . 1 . 2]" 1
157 1 20 ILE HG13 1 30 CYS HA . . 2.700 2.651 2.255 2.778 0.078 1 0 "[ . 1 . 2]" 1
158 1 20 ILE MD 1 21 SER H . . 6.000 3.934 3.543 4.079 . 0 0 "[ . 1 . 2]" 1
159 1 20 ILE MD 1 30 CYS HA . . 4.900 3.216 2.853 3.693 . 0 0 "[ . 1 . 2]" 1
160 1 21 SER H 1 21 SER HA . . 3.100 2.746 2.613 2.855 . 0 0 "[ . 1 . 2]" 1
161 1 21 SER H 1 21 SER HB2 . . 3.400 3.074 2.311 3.496 0.096 13 0 "[ . 1 . 2]" 1
162 1 21 SER H 1 21 SER HB3 . . 3.300 2.816 2.425 3.365 0.065 1 0 "[ . 1 . 2]" 1
163 1 21 SER HA 1 22 CYS H . . 4.400 2.253 2.080 2.398 . 0 0 "[ . 1 . 2]" 1
164 1 21 SER HB2 1 22 CYS H . . 4.000 3.431 2.565 4.063 0.063 7 0 "[ . 1 . 2]" 1
165 1 21 SER HB3 1 22 CYS H . . 4.000 3.732 2.887 4.091 0.091 17 0 "[ . 1 . 2]" 1
166 1 22 CYS H 1 22 CYS HB2 . . 3.300 2.659 1.962 3.251 . 0 0 "[ . 1 . 2]" 1
167 1 22 CYS H 1 22 CYS HB3 . . 3.200 2.804 2.357 3.374 0.174 10 0 "[ . 1 . 2]" 1
168 1 22 CYS HA 1 22 CYS HB2 . . 3.000 2.530 2.262 2.958 . 0 0 "[ . 1 . 2]" 1
169 1 22 CYS HA 1 23 LYS H . . 3.700 2.167 2.040 2.460 . 0 0 "[ . 1 . 2]" 1
170 1 22 CYS HB2 1 23 LYS H . . 5.000 4.237 3.941 4.567 . 0 0 "[ . 1 . 2]" 1
171 1 23 LYS H 1 23 LYS QD . . 5.200 3.912 2.047 4.734 . 0 0 "[ . 1 . 2]" 1
172 1 23 LYS H 1 23 LYS QE . . 5.200 4.316 2.727 4.707 . 0 0 "[ . 1 . 2]" 1
173 1 23 LYS H 1 26 TYR H . . 3.300 3.289 2.931 3.378 0.078 2 0 "[ . 1 . 2]" 1
174 1 23 LYS H 1 26 TYR HB3 . . 4.900 4.411 3.968 5.103 0.203 20 0 "[ . 1 . 2]" 1
175 1 23 LYS H 1 28 GLN QG . . 4.200 3.405 2.549 3.818 . 0 0 "[ . 1 . 2]" 1
176 1 23 LYS HA 1 23 LYS HG2 . . 3.600 2.666 2.000 3.672 0.072 9 0 "[ . 1 . 2]" 1
177 1 23 LYS HA 1 23 LYS HG3 . . 3.100 2.937 2.231 3.408 0.308 6 0 "[ . 1 . 2]" 1
178 1 23 LYS HA 1 23 LYS QD . . 3.900 3.286 2.196 3.711 . 0 0 "[ . 1 . 2]" 1
179 1 23 LYS HA 1 24 ASN H . . 3.900 2.627 2.144 2.954 . 0 0 "[ . 1 . 2]" 1
180 1 23 LYS QB 1 28 GLN QG . . 5.300 3.186 2.151 4.211 . 0 0 "[ . 1 . 2]" 1
181 1 23 LYS QD 1 28 GLN QG . . 5.200 3.550 2.370 4.186 . 0 0 "[ . 1 . 2]" 1
182 1 24 ASN H 1 24 ASN HA . . 3.100 2.633 2.286 2.860 . 0 0 "[ . 1 . 2]" 1
183 1 24 ASN H 1 25 GLY H . . 3.700 3.745 3.170 3.841 0.141 8 0 "[ . 1 . 2]" 1
184 1 24 ASN HA 1 24 ASN HB2 . . 2.500 2.777 2.410 2.915 0.415 5 0 "[ . 1 . 2]" 1
185 1 24 ASN HA 1 25 GLY H . . 3.600 2.560 2.281 3.572 . 0 0 "[ . 1 . 2]" 1
186 1 25 GLY H 1 25 GLY HA2 . . 3.000 2.376 2.193 2.832 . 0 0 "[ . 1 . 2]" 1
187 1 25 GLY H 1 25 GLY HA3 . . 2.700 2.804 2.670 2.869 0.169 6 0 "[ . 1 . 2]" 1
188 1 25 GLY H 1 26 TYR H . . 2.800 2.448 2.017 2.845 0.045 15 0 "[ . 1 . 2]" 1
189 1 25 GLY HA3 1 26 TYR H . . 3.500 3.279 2.750 3.473 . 0 0 "[ . 1 . 2]" 1
190 1 26 TYR H 1 26 TYR HB2 . . 3.700 2.604 2.258 3.761 0.061 20 0 "[ . 1 . 2]" 1
191 1 26 TYR H 1 26 TYR HB3 . . 3.400 3.261 2.710 3.520 0.120 3 0 "[ . 1 . 2]" 1
192 1 26 TYR HA 1 26 TYR HB3 . . 2.800 2.770 2.485 2.954 0.154 18 0 "[ . 1 . 2]" 1
193 1 26 TYR HA 1 27 CYS H . . 3.000 2.297 2.048 2.470 . 0 0 "[ . 1 . 2]" 1
194 1 27 CYS H 1 27 CYS HB2 . . 3.400 3.327 2.567 3.685 0.285 17 0 "[ . 1 . 2]" 1
195 1 27 CYS H 1 27 CYS HB3 . . 3.700 2.656 2.182 3.744 0.044 2 0 "[ . 1 . 2]" 1
196 1 27 CYS HA 1 28 GLN H . . 4.900 2.254 2.060 2.411 . 0 0 "[ . 1 . 2]" 1
197 1 28 GLN H 1 28 GLN HB2 . . 3.800 3.075 2.462 3.754 . 0 0 "[ . 1 . 2]" 1
198 1 28 GLN H 1 28 GLN HB3 . . 4.100 3.241 2.480 3.731 . 0 0 "[ . 1 . 2]" 1
199 1 28 GLN H 1 28 GLN QG . . 4.700 2.147 1.842 2.740 . 0 0 "[ . 1 . 2]" 1
200 1 28 GLN HA 1 28 GLN HB3 . . 2.800 2.394 2.232 2.533 . 0 0 "[ . 1 . 2]" 1
201 1 28 GLN HA 1 28 GLN QG . . 3.700 3.162 2.621 3.364 . 0 0 "[ . 1 . 2]" 1
202 1 29 GLY H 1 29 GLY HA2 . . 3.100 2.382 2.232 2.849 . 0 0 "[ . 1 . 2]" 1
203 1 29 GLY H 1 30 CYS H . . 3.100 2.637 1.978 3.186 0.086 5 0 "[ . 1 . 2]" 1
204 1 29 GLY HA2 1 30 CYS H . . 5.000 3.173 2.512 3.551 . 0 0 "[ . 1 . 2]" 1
205 1 29 GLY HA3 1 30 CYS H . . 3.400 3.124 2.610 3.442 0.042 6 0 "[ . 1 . 2]" 1
206 1 30 CYS H 1 30 CYS HB2 . . 3.600 2.366 2.093 2.888 . 0 0 "[ . 1 . 2]" 1
207 1 30 CYS H 1 30 CYS HB3 . . 4.100 2.932 2.255 3.700 . 0 0 "[ . 1 . 2]" 1
208 1 30 CYS H 1 31 THR H . . 3.800 3.353 2.493 3.875 0.075 12 0 "[ . 1 . 2]" 1
209 1 30 CYS HA 1 30 CYS HB2 . . 3.000 2.601 2.324 3.008 0.008 18 0 "[ . 1 . 2]" 1
210 1 30 CYS HA 1 30 CYS HB3 . . 3.000 2.933 2.413 3.047 0.047 9 0 "[ . 1 . 2]" 1
211 1 30 CYS HA 1 31 THR H . . 5.000 3.334 2.311 3.623 . 0 0 "[ . 1 . 2]" 1
212 1 31 THR H 1 31 THR HB . . 3.500 3.322 2.471 3.556 0.056 9 0 "[ . 1 . 2]" 1
213 1 31 THR H 1 31 THR MG . . 3.800 2.401 1.939 2.656 . 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 14
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 83.294
_Distance_constraint_stats_list.Viol_max 0.153
_Distance_constraint_stats_list.Viol_rms 0.0344
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.0672
_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 7 CYS 0.130 0.031 11 0 "[ . 1 . 2]"
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ARG 3.658 0.153 1 0 "[ . 1 . 2]"
1 12 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 VAL 3.658 0.153 1 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LYS 0.377 0.085 8 0 "[ . 1 . 2]"
1 25 GLY 0.130 0.031 11 0 "[ . 1 . 2]"
1 26 TYR 0.377 0.085 8 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 THR O 1 12 ASP H . . 2.200 1.884 1.829 1.928 . 0 0 "[ . 1 . 2]" 2
2 1 9 THR O 1 12 ASP N . . 3.200 2.819 2.777 2.855 . 0 0 "[ . 1 . 2]" 2
3 1 10 ASP O 1 13 CYS H . . 2.200 1.903 1.876 1.942 . 0 0 "[ . 1 . 2]" 2
4 1 10 ASP O 1 13 CYS N . . 3.200 2.873 2.814 2.952 . 0 0 "[ . 1 . 2]" 2
5 1 11 ARG O 1 14 VAL H . . 2.200 2.314 2.276 2.353 0.153 1 0 "[ . 1 . 2]" 2
6 1 11 ARG O 1 14 VAL N . . 3.200 3.269 3.226 3.296 0.096 19 0 "[ . 1 . 2]" 2
7 1 13 CYS O 1 16 CYS H . . 2.200 1.870 1.837 1.892 . 0 0 "[ . 1 . 2]" 2
8 1 13 CYS O 1 16 CYS N . . 3.200 2.827 2.781 2.858 . 0 0 "[ . 1 . 2]" 2
9 1 23 LYS O 1 26 TYR H . . 2.200 2.085 1.888 2.285 0.085 8 0 "[ . 1 . 2]" 2
10 1 23 LYS O 1 26 TYR N . . 3.200 3.002 2.769 3.230 0.030 18 0 "[ . 1 . 2]" 2
11 1 23 LYS H 1 26 TYR O . . 2.200 1.934 1.852 2.042 . 0 0 "[ . 1 . 2]" 2
12 1 23 LYS N 1 26 TYR O . . 3.200 2.873 2.778 2.954 . 0 0 "[ . 1 . 2]" 2
13 1 7 CYS H 1 25 GLY O . . 2.200 2.116 1.966 2.231 0.031 11 0 "[ . 1 . 2]" 2
14 1 7 CYS N 1 25 GLY O . . 3.200 3.014 2.871 3.161 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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