NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583851 |
2mm6   |
19847 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mm6
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 237
_Distance_constraint_stats_list.Viol_count 382
_Distance_constraint_stats_list.Viol_total 241.126
_Distance_constraint_stats_list.Viol_max 0.340
_Distance_constraint_stats_list.Viol_rms 0.0353
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0102
_Distance_constraint_stats_list.Viol_average_violations_only 0.0631
_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 CYS 1.106 0.173 8 0 "[ . 1]"
1 2 ARG 1.712 0.173 8 0 "[ . 1]"
1 3 PRO 3.262 0.340 8 0 "[ . 1]"
1 4 TYR 1.583 0.260 10 0 "[ . 1]"
1 5 GLY 3.395 0.340 8 0 "[ . 1]"
1 6 TYR 0.290 0.053 7 0 "[ . 1]"
1 7 ARG 0.835 0.163 5 0 "[ . 1]"
1 8 CYS 1.582 0.163 5 0 "[ . 1]"
1 9 ASP 3.493 0.226 10 0 "[ . 1]"
1 10 GLY 2.786 0.226 10 0 "[ . 1]"
1 11 VAL 0.331 0.046 7 0 "[ . 1]"
1 12 ILE 0.831 0.125 7 0 "[ . 1]"
1 13 ASN 0.922 0.125 7 0 "[ . 1]"
1 14 GLN 0.844 0.072 8 0 "[ . 1]"
1 15 CYS 2.819 0.207 6 0 "[ . 1]"
1 16 CYS 0.697 0.086 10 0 "[ . 1]"
1 17 ASP 1.418 0.119 10 0 "[ . 1]"
1 18 PRO 0.947 0.118 9 0 "[ . 1]"
1 19 TYR 1.876 0.142 7 0 "[ . 1]"
1 20 HIS 2.356 0.194 9 0 "[ . 1]"
1 21 CYS 1.926 0.269 6 0 "[ . 1]"
1 22 THR 0.654 0.084 8 0 "[ . 1]"
1 23 PRO 0.000 0.000 . 0 "[ . 1]"
1 24 PRO 0.354 0.079 4 0 "[ . 1]"
1 25 LEU 0.443 0.086 10 0 "[ . 1]"
1 26 ILE 0.101 0.061 10 0 "[ . 1]"
1 27 GLY 0.000 0.000 . 0 "[ . 1]"
1 28 ILE 0.119 0.035 1 0 "[ . 1]"
1 29 CYS 2.052 0.269 6 0 "[ . 1]"
1 30 LEU 6.252 0.260 10 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 1 CYS HB2 1 16 CYS HA . . 4.200 3.348 3.235 3.526 . 0 0 "[ . 1]" 1
2 1 1 CYS HB2 1 2 ARG H . . 4.200 2.346 2.277 2.397 . 0 0 "[ . 1]" 1
3 1 1 CYS HB3 1 16 CYS HB2 . . 4.635 3.614 3.526 3.678 . 0 0 "[ . 1]" 1
4 1 1 CYS HB3 1 2 ARG HG2 . . 5.000 3.812 3.584 3.923 . 0 0 "[ . 1]" 1
5 1 1 CYS HB3 1 2 ARG HG3 . . 5.000 4.194 4.061 4.321 . 0 0 "[ . 1]" 1
6 1 1 CYS HB3 1 2 ARG QB . . 5.000 4.965 4.797 5.050 0.050 7 0 "[ . 1]" 1
7 1 1 CYS QB 1 15 CYS HA . . 5.000 2.846 2.728 3.027 . 0 0 "[ . 1]" 1
8 1 1 CYS QB 1 17 ASP H . . 5.500 4.838 4.796 4.899 . 0 0 "[ . 1]" 1
9 1 2 ARG H 1 15 CYS HA . . 4.200 2.558 2.481 2.617 . 0 0 "[ . 1]" 1
10 1 2 ARG H 1 15 CYS HB2 . . 5.500 5.530 5.504 5.605 0.105 8 0 "[ . 1]" 1
11 1 2 ARG QB 1 16 CYS H . . 5.000 4.968 4.771 5.044 0.044 5 0 "[ . 1]" 1
12 1 1 CYS HA 1 2 ARG H . . 4.200 2.757 2.738 2.787 . 0 0 "[ . 1]" 1
13 1 1 CYS HB3 1 2 ARG H . . 4.200 2.326 2.229 2.368 . 0 0 "[ . 1]" 1
14 1 2 ARG HG2 1 14 GLN H . . 5.500 5.552 5.522 5.567 0.067 10 0 "[ . 1]" 1
15 1 1 CYS HA 1 2 ARG HG3 . . 5.000 4.990 4.783 5.173 0.173 8 0 "[ . 1]" 1
16 1 2 ARG HG3 1 3 PRO HD2 . . 5.000 4.314 4.263 4.428 . 0 0 "[ . 1]" 1
17 1 2 ARG HG3 1 3 PRO HD3 . . 5.500 5.290 5.243 5.367 . 0 0 "[ . 1]" 1
18 1 1 CYS HA 1 2 ARG QB . . 5.000 4.553 4.486 4.661 . 0 0 "[ . 1]" 1
19 1 3 PRO HB2 1 4 TYR QD . . 5.500 2.768 1.995 3.013 . 0 0 "[ . 1]" 1
20 1 2 ARG HA 1 3 PRO HD2 . . 4.200 2.444 2.351 2.527 . 0 0 "[ . 1]" 1
21 1 3 PRO HB2 1 4 TYR H . . 4.108 1.970 1.843 2.029 . 0 0 "[ . 1]" 1
22 1 3 PRO HB3 1 4 TYR H . . 4.103 3.210 3.164 3.328 . 0 0 "[ . 1]" 1
23 1 3 PRO HG3 1 4 TYR H . . 5.000 4.334 3.275 4.625 . 0 0 "[ . 1]" 1
24 1 4 TYR HB2 1 5 GLY H . . 3.400 2.169 1.950 2.490 . 0 0 "[ . 1]" 1
25 1 4 TYR QD 1 19 TYR QE . . 5.500 3.392 2.828 4.000 . 0 0 "[ . 1]" 1
26 1 5 GLY H 1 29 CYS H . . 5.000 3.427 3.251 3.558 . 0 0 "[ . 1]" 1
27 1 5 GLY H 1 29 CYS HB3 . . 4.464 3.841 3.301 4.105 . 0 0 "[ . 1]" 1
28 1 3 PRO HB2 1 5 GLY H . . 5.500 5.790 5.760 5.840 0.340 8 0 "[ . 1]" 1
29 1 4 TYR HA 1 5 GLY H . . 4.913 2.681 2.547 2.787 . 0 0 "[ . 1]" 1
30 1 4 TYR HB3 1 5 GLY H . . 3.774 3.630 3.487 3.824 0.050 8 0 "[ . 1]" 1
31 1 4 TYR QD 1 5 GLY H . . 5.069 2.371 2.202 2.680 . 0 0 "[ . 1]" 1
32 1 5 GLY H 1 6 TYR H . . 4.200 2.765 2.644 2.827 . 0 0 "[ . 1]" 1
33 1 5 GLY HA2 1 6 TYR H . . 4.433 3.033 2.947 3.200 . 0 0 "[ . 1]" 1
34 1 5 GLY HA3 1 28 ILE MG . . 5.500 3.949 3.528 5.236 . 0 0 "[ . 1]" 1
35 1 5 GLY HA3 1 30 LEU MD2 . . 5.508 5.466 5.311 5.568 0.060 10 0 "[ . 1]" 1
36 1 4 TYR HA 1 5 GLY HA3 . . 5.500 4.714 4.617 4.766 . 0 0 "[ . 1]" 1
37 1 6 TYR H 1 28 ILE HA . . 5.000 4.471 4.322 4.900 . 0 0 "[ . 1]" 1
38 1 6 TYR H 1 28 ILE MG . . 5.000 3.358 2.978 4.408 . 0 0 "[ . 1]" 1
39 1 6 TYR H 1 29 CYS HB2 . . 4.200 2.108 1.916 2.386 . 0 0 "[ . 1]" 1
40 1 6 TYR H 1 29 CYS HB3 . . 5.000 3.796 3.366 4.119 . 0 0 "[ . 1]" 1
41 1 5 GLY HA3 1 6 TYR H . . 4.258 3.450 3.345 3.497 . 0 0 "[ . 1]" 1
42 1 6 TYR H 1 6 TYR HB2 . . 3.384 2.395 2.258 2.506 . 0 0 "[ . 1]" 1
43 1 6 TYR H 1 6 TYR HB3 . . 3.392 3.392 3.286 3.445 0.053 7 0 "[ . 1]" 1
44 1 6 TYR HB3 1 7 ARG H . . 3.412 2.729 2.123 2.947 . 0 0 "[ . 1]" 1
45 1 7 ARG H 1 28 ILE MG . . 5.000 4.793 4.157 5.035 0.035 1 0 "[ . 1]" 1
46 1 6 TYR HA 1 7 ARG H . . 3.400 2.389 2.282 2.676 . 0 0 "[ . 1]" 1
47 1 6 TYR HB2 1 7 ARG H . . 4.116 4.017 3.613 4.166 0.050 7 0 "[ . 1]" 1
48 1 7 ARG H 1 7 ARG HB2 . . 3.676 2.578 2.121 2.946 . 0 0 "[ . 1]" 1
49 1 7 ARG H 1 7 ARG HB3 . . 3.193 2.706 2.424 3.222 0.029 7 0 "[ . 1]" 1
50 1 7 ARG HB2 1 8 CYS H . . 4.200 4.247 4.180 4.363 0.163 5 0 "[ . 1]" 1
51 1 7 ARG HB3 1 8 CYS HA . . 4.822 4.526 4.032 4.816 . 0 0 "[ . 1]" 1
52 1 7 ARG QD 1 28 ILE MG . . 5.000 4.802 4.106 5.008 0.008 7 0 "[ . 1]" 1
53 1 8 CYS H 1 27 GLY H . . 5.000 3.011 2.845 3.177 . 0 0 "[ . 1]" 1
54 1 7 ARG HA 1 8 CYS H . . 3.400 2.177 2.145 2.252 . 0 0 "[ . 1]" 1
55 1 7 ARG HB3 1 8 CYS H . . 4.234 3.920 3.232 4.268 0.034 4 0 "[ . 1]" 1
56 1 7 ARG QD 1 8 CYS H . . 5.000 2.659 2.069 3.969 . 0 0 "[ . 1]" 1
57 1 8 CYS H 1 8 CYS HB2 . . 3.898 3.739 3.638 3.808 . 0 0 "[ . 1]" 1
58 1 8 CYS H 1 8 CYS HB3 . . 4.095 3.545 3.414 3.670 . 0 0 "[ . 1]" 1
59 1 8 CYS HB2 1 21 CYS HB2 . . 4.200 4.268 4.230 4.313 0.113 6 0 "[ . 1]" 1
60 1 8 CYS HB2 1 15 CYS HB2 . . 5.000 4.864 4.603 5.021 0.021 4 0 "[ . 1]" 1
61 1 8 CYS HB2 1 14 GLN HA . . 5.500 4.105 3.796 4.541 . 0 0 "[ . 1]" 1
62 1 8 CYS HB2 1 15 CYS H . . 5.500 4.029 3.431 4.775 . 0 0 "[ . 1]" 1
63 1 8 CYS HB2 1 10 GLY H . . 6.000 4.283 3.971 5.190 . 0 0 "[ . 1]" 1
64 1 9 ASP H 1 10 GLY H . . 3.837 2.332 1.886 4.020 0.183 4 0 "[ . 1]" 1
65 1 8 CYS HB2 1 9 ASP H . . 3.810 2.561 2.334 2.880 . 0 0 "[ . 1]" 1
66 1 9 ASP H 1 9 ASP HB3 . . 3.482 3.463 3.203 3.667 0.185 5 0 "[ . 1]" 1
67 1 9 ASP HB2 1 10 GLY H . . 3.631 3.613 3.370 3.656 0.025 10 0 "[ . 1]" 1
68 1 9 ASP HB3 1 26 ILE HA . . 4.200 3.304 2.484 3.917 . 0 0 "[ . 1]" 1
69 1 9 ASP HB2 1 26 ILE HA . . 4.200 3.989 3.339 4.261 0.061 10 0 "[ . 1]" 1
70 1 9 ASP HB2 1 25 LEU MD1 . . 5.000 3.990 3.671 4.291 . 0 0 "[ . 1]" 1
71 1 9 ASP HB2 1 25 LEU MD2 . . 5.500 5.521 5.473 5.586 0.086 10 0 "[ . 1]" 1
72 1 9 ASP HB3 1 26 ILE MD . . 5.000 2.708 1.887 4.016 . 0 0 "[ . 1]" 1
73 1 9 ASP HB3 1 25 LEU MD1 . . 5.500 4.867 4.521 5.159 . 0 0 "[ . 1]" 1
74 1 9 ASP HA 1 10 GLY H . . 3.323 3.263 2.143 3.549 0.226 10 0 "[ . 1]" 1
75 1 9 ASP HB3 1 10 GLY H . . 3.909 3.959 3.853 4.114 0.205 5 0 "[ . 1]" 1
76 1 10 GLY HA2 1 11 VAL H . . 4.132 2.525 2.256 3.157 . 0 0 "[ . 1]" 1
77 1 10 GLY HA3 1 11 VAL H . . 4.200 2.661 2.151 2.934 . 0 0 "[ . 1]" 1
78 1 11 VAL H 1 11 VAL HB . . 4.075 3.146 2.768 3.698 . 0 0 "[ . 1]" 1
79 1 11 VAL H 1 11 VAL MG2 . . 4.106 3.673 1.955 4.031 . 0 0 "[ . 1]" 1
80 1 11 VAL H 1 12 ILE H . . 4.200 2.058 1.895 2.297 . 0 0 "[ . 1]" 1
81 1 11 VAL HB 1 25 LEU MD2 . . 5.000 3.798 3.271 5.007 0.007 6 0 "[ . 1]" 1
82 1 11 VAL HA 1 25 LEU MD2 . . 5.000 4.775 4.133 5.040 0.040 1 0 "[ . 1]" 1
83 1 11 VAL HB 1 12 ILE H . . 4.506 4.006 3.943 4.158 . 0 0 "[ . 1]" 1
84 1 11 VAL MG2 1 12 ILE H . . 5.509 3.509 2.618 3.836 . 0 0 "[ . 1]" 1
85 1 12 ILE H 1 12 ILE MD . . 4.950 3.619 1.966 4.564 . 0 0 "[ . 1]" 1
86 1 12 ILE H 1 13 ASN H . . 4.160 2.528 1.910 3.035 . 0 0 "[ . 1]" 1
87 1 12 ILE HA 1 12 ILE HG12 . . 4.481 3.412 2.278 4.175 . 0 0 "[ . 1]" 1
88 1 12 ILE HA 1 13 ASN H . . 3.442 3.504 3.455 3.567 0.125 7 0 "[ . 1]" 1
89 1 11 VAL MG2 1 12 ILE HA . . 5.000 3.655 3.443 4.091 . 0 0 "[ . 1]" 1
90 1 12 ILE HB 1 13 ASN H . . 4.362 3.551 1.945 4.057 . 0 0 "[ . 1]" 1
91 1 11 VAL H 1 13 ASN H . . 5.137 3.538 2.758 4.546 . 0 0 "[ . 1]" 1
92 1 12 ILE MD 1 13 ASN H . . 4.145 3.432 2.689 4.251 0.106 10 0 "[ . 1]" 1
93 1 13 ASN H 1 13 ASN HB2 . . 3.939 3.164 2.242 3.841 . 0 0 "[ . 1]" 1
94 1 13 ASN H 1 13 ASN HB3 . . 4.191 3.245 2.752 3.858 . 0 0 "[ . 1]" 1
95 1 13 ASN H 1 13 ASN HD21 . . 5.067 3.863 2.048 4.912 . 0 0 "[ . 1]" 1
96 1 13 ASN H 1 14 GLN H . . 4.589 4.246 4.051 4.446 . 0 0 "[ . 1]" 1
97 1 13 ASN HB2 1 13 ASN HD22 . . 4.100 3.669 3.435 4.089 . 0 0 "[ . 1]" 1
98 1 12 ILE MD 1 13 ASN HD21 . . 5.000 3.822 2.375 5.018 0.018 4 0 "[ . 1]" 1
99 1 13 ASN HD21 1 14 GLN H . . 5.500 4.240 2.238 5.502 0.002 7 0 "[ . 1]" 1
100 1 11 VAL HA 1 13 ASN H . . 5.500 4.503 3.815 5.311 . 0 0 "[ . 1]" 1
101 1 11 VAL MG2 1 13 ASN H . . 5.500 5.034 4.331 5.546 0.046 7 0 "[ . 1]" 1
102 1 14 GLN H 1 14 GLN HB3 . . 4.366 3.636 3.406 3.845 . 0 0 "[ . 1]" 1
103 1 14 GLN HB3 1 15 CYS H . . 4.047 3.554 3.480 3.609 . 0 0 "[ . 1]" 1
104 1 2 ARG HG2 1 14 GLN HB2 . . 5.500 5.468 5.278 5.572 0.072 8 0 "[ . 1]" 1
105 1 2 ARG HG3 1 14 GLN HB2 . . 5.500 5.172 5.015 5.384 . 0 0 "[ . 1]" 1
106 1 11 VAL HA 1 14 GLN HE21 . . 6.000 3.911 2.849 5.018 . 0 0 "[ . 1]" 1
107 1 11 VAL HA 1 14 GLN HG3 . . 6.000 5.383 4.117 6.023 0.023 1 0 "[ . 1]" 1
108 1 8 CYS HB2 1 14 GLN HB3 . . 5.500 2.879 2.255 3.475 . 0 0 "[ . 1]" 1
109 1 14 GLN HB2 1 15 CYS H . . 3.400 2.131 1.912 2.353 . 0 0 "[ . 1]" 1
110 1 15 CYS H 1 15 CYS HA . . 3.091 2.847 2.738 2.949 . 0 0 "[ . 1]" 1
111 1 15 CYS H 1 15 CYS HB2 . . 3.744 2.461 2.426 2.535 . 0 0 "[ . 1]" 1
112 1 15 CYS H 1 15 CYS HB3 . . 3.400 3.570 3.502 3.607 0.207 6 0 "[ . 1]" 1
113 1 15 CYS H 1 21 CYS HB2 . . 5.500 4.896 4.728 5.066 . 0 0 "[ . 1]" 1
114 1 15 CYS HB2 1 29 CYS HB3 . . 4.200 3.395 2.913 3.805 . 0 0 "[ . 1]" 1
115 1 15 CYS HA 1 16 CYS H . . 4.437 2.228 2.170 2.268 . 0 0 "[ . 1]" 1
116 1 15 CYS HB2 1 16 CYS H . . 4.384 4.145 4.010 4.333 . 0 0 "[ . 1]" 1
117 1 16 CYS H 1 16 CYS HB2 . . 4.021 2.133 2.087 2.196 . 0 0 "[ . 1]" 1
118 1 16 CYS H 1 16 CYS HB3 . . 3.340 3.324 3.287 3.370 0.030 6 0 "[ . 1]" 1
119 1 16 CYS H 1 17 ASP H . . 4.989 4.434 4.390 4.523 . 0 0 "[ . 1]" 1
120 1 1 CYS HA 1 16 CYS H . . 5.000 4.903 4.643 5.041 0.041 1 0 "[ . 1]" 1
121 1 1 CYS HB2 1 16 CYS H . . 4.200 2.175 1.940 2.404 . 0 0 "[ . 1]" 1
122 1 1 CYS HB3 1 16 CYS H . . 4.200 3.232 2.886 3.560 . 0 0 "[ . 1]" 1
123 1 2 ARG H 1 16 CYS H . . 4.200 3.098 2.899 3.324 . 0 0 "[ . 1]" 1
124 1 16 CYS HB2 1 17 ASP H . . 4.200 3.518 3.485 3.637 . 0 0 "[ . 1]" 1
125 1 1 CYS HB2 1 16 CYS HB2 . . 4.610 1.950 1.930 1.980 . 0 0 "[ . 1]" 1
126 1 16 CYS HB3 1 17 ASP H . . 4.432 1.967 1.919 2.128 . 0 0 "[ . 1]" 1
127 1 1 CYS H1 1 16 CYS HB3 . . 5.000 4.819 4.596 5.057 0.057 8 0 "[ . 1]" 1
128 1 3 PRO HA 1 16 CYS HB2 . . 5.500 4.791 4.706 4.900 . 0 0 "[ . 1]" 1
129 1 3 PRO HA 1 16 CYS HB3 . . 5.500 5.536 5.499 5.586 0.086 10 0 "[ . 1]" 1
130 1 16 CYS H 1 19 TYR QD . . 5.500 3.510 3.059 3.917 . 0 0 "[ . 1]" 1
131 1 16 CYS HB3 1 19 TYR QD . . 5.000 3.962 3.215 4.535 . 0 0 "[ . 1]" 1
132 1 16 CYS HB3 1 19 TYR QE . . 5.500 4.914 3.975 5.512 0.012 4 0 "[ . 1]" 1
133 1 16 CYS HA 1 17 ASP H . . 3.000 2.724 2.624 2.756 . 0 0 "[ . 1]" 1
134 1 17 ASP H 1 17 ASP QB . . 3.400 2.772 2.176 3.040 . 0 0 "[ . 1]" 1
135 1 17 ASP H 1 18 PRO HA . . 4.600 4.695 4.670 4.718 0.118 9 0 "[ . 1]" 1
136 1 1 CYS HB2 1 17 ASP H . . 5.000 5.047 5.007 5.119 0.119 10 0 "[ . 1]" 1
137 1 17 ASP HA 1 18 PRO HB2 . . 5.000 4.508 4.489 4.525 . 0 0 "[ . 1]" 1
138 1 19 TYR H 1 19 TYR HB3 . . 3.502 3.560 3.520 3.574 0.072 5 0 "[ . 1]" 1
139 1 19 TYR HB2 1 20 HIS H . . 3.761 3.590 3.460 3.674 . 0 0 "[ . 1]" 1
140 1 19 TYR HB2 1 29 CYS HB3 . . 4.200 3.921 3.622 4.306 0.106 6 0 "[ . 1]" 1
141 1 19 TYR HB2 1 30 LEU H . . 5.000 5.028 5.000 5.044 0.044 7 0 "[ . 1]" 1
142 1 19 TYR HB3 1 20 HIS H . . 4.323 2.719 2.599 2.799 . 0 0 "[ . 1]" 1
143 1 19 TYR HB3 1 29 CYS HB3 . . 4.200 2.920 2.532 3.474 . 0 0 "[ . 1]" 1
144 1 3 PRO HA 1 19 TYR QD . . 5.500 2.615 2.163 3.439 . 0 0 "[ . 1]" 1
145 1 4 TYR HA 1 19 TYR QD . . 5.500 4.029 3.791 4.381 . 0 0 "[ . 1]" 1
146 1 4 TYR HB2 1 19 TYR QD . . 5.500 3.689 3.369 3.958 . 0 0 "[ . 1]" 1
147 1 4 TYR HB3 1 19 TYR QD . . 5.500 2.589 1.998 2.873 . 0 0 "[ . 1]" 1
148 1 4 TYR QD 1 19 TYR QD . . 5.500 4.015 3.610 4.230 . 0 0 "[ . 1]" 1
149 1 15 CYS HB3 1 19 TYR H . . 5.500 5.578 5.527 5.642 0.142 7 0 "[ . 1]" 1
150 1 16 CYS HB2 1 19 TYR QD . . 5.500 3.881 3.100 4.333 . 0 0 "[ . 1]" 1
151 1 19 TYR HA 1 20 HIS H . . 3.600 2.312 2.286 2.359 . 0 0 "[ . 1]" 1
152 1 19 TYR QD 1 20 HIS H . . 5.000 4.165 4.100 4.328 . 0 0 "[ . 1]" 1
153 1 20 HIS H 1 20 HIS HB3 . . 4.259 3.460 3.273 3.513 . 0 0 "[ . 1]" 1
154 1 20 HIS H 1 29 CYS HB3 . . 6.493 3.789 3.572 4.048 . 0 0 "[ . 1]" 1
155 1 20 HIS H 1 30 LEU H . . 4.048 2.258 2.113 2.575 . 0 0 "[ . 1]" 1
156 1 20 HIS HD1 1 30 LEU MD2 . . 5.000 5.029 4.839 5.194 0.194 9 0 "[ . 1]" 1
157 1 20 HIS HD2 1 30 LEU HA . . 5.500 5.600 5.557 5.689 0.189 8 0 "[ . 1]" 1
158 1 20 HIS HD2 1 30 LEU HB2 . . 5.000 4.321 3.627 4.728 . 0 0 "[ . 1]" 1
159 1 20 HIS HE1 1 30 LEU HA . . 5.500 5.571 5.428 5.644 0.144 10 0 "[ . 1]" 1
160 1 20 HIS HA 1 21 CYS H . . 3.944 2.216 2.152 2.716 . 0 0 "[ . 1]" 1
161 1 20 HIS HB2 1 21 CYS H . . 4.884 3.112 1.937 3.292 . 0 0 "[ . 1]" 1
162 1 21 CYS H 1 21 CYS HB2 . . 3.767 2.356 2.287 2.539 . 0 0 "[ . 1]" 1
163 1 21 CYS H 1 21 CYS HB3 . . 4.058 3.580 3.550 3.701 . 0 0 "[ . 1]" 1
164 1 21 CYS H 1 22 THR H . . 5.667 4.414 4.232 4.510 . 0 0 "[ . 1]" 1
165 1 21 CYS HB2 1 22 THR HA . . 5.000 5.003 4.953 5.065 0.065 7 0 "[ . 1]" 1
166 1 8 CYS H 1 21 CYS HB3 . . 5.000 5.018 4.895 5.064 0.064 7 0 "[ . 1]" 1
167 1 21 CYS HA 1 29 CYS HA . . 5.500 2.027 1.905 2.232 . 0 0 "[ . 1]" 1
168 1 21 CYS H 1 29 CYS HB3 . . 5.000 5.002 4.761 5.269 0.269 6 0 "[ . 1]" 1
169 1 8 CYS HB3 1 21 CYS HB2 . . 5.500 5.247 5.118 5.373 . 0 0 "[ . 1]" 1
170 1 8 CYS HB2 1 21 CYS HB3 . . 5.000 3.706 3.621 3.819 . 0 0 "[ . 1]" 1
171 1 21 CYS HA 1 22 THR H . . 3.261 2.142 2.138 2.151 . 0 0 "[ . 1]" 1
172 1 22 THR H 1 22 THR HB . . 3.696 2.689 2.603 3.166 . 0 0 "[ . 1]" 1
173 1 22 THR H 1 28 ILE H . . 4.200 3.621 3.316 3.934 . 0 0 "[ . 1]" 1
174 1 22 THR H 1 29 CYS HA . . 4.625 2.869 2.030 3.239 . 0 0 "[ . 1]" 1
175 1 22 THR H 1 30 LEU H . . 5.205 3.781 3.542 4.063 . 0 0 "[ . 1]" 1
176 1 22 THR HA 1 23 PRO HA . . 3.593 1.960 1.929 2.004 . 0 0 "[ . 1]" 1
177 1 22 THR HB 1 23 PRO HA . . 4.462 4.250 3.867 4.364 . 0 0 "[ . 1]" 1
178 1 22 THR HB 1 30 LEU HB3 . . 5.000 4.832 3.962 5.022 0.022 1 0 "[ . 1]" 1
179 1 22 THR HB 1 30 LEU HG . . 5.000 4.059 3.602 5.084 0.084 8 0 "[ . 1]" 1
180 1 22 THR HB 1 30 LEU MD1 . . 5.000 4.677 3.727 5.044 0.044 10 0 "[ . 1]" 1
181 1 22 THR MG 1 23 PRO HA . . 5.000 2.374 2.018 4.304 . 0 0 "[ . 1]" 1
182 1 23 PRO HA 1 24 PRO HD2 . . 4.128 2.475 2.343 2.578 . 0 0 "[ . 1]" 1
183 1 22 THR MG 1 23 PRO HD3 . . 5.290 3.450 3.228 4.438 . 0 0 "[ . 1]" 1
184 1 23 PRO QG 1 24 PRO HD2 . . 5.000 4.034 3.868 4.246 . 0 0 "[ . 1]" 1
185 1 21 CYS HB2 1 24 PRO HA . . 5.000 3.093 2.884 3.335 . 0 0 "[ . 1]" 1
186 1 21 CYS HB3 1 24 PRO HA . . 3.469 3.491 3.331 3.548 0.079 4 0 "[ . 1]" 1
187 1 22 THR HA 1 24 PRO HD2 . . 5.000 3.889 3.693 4.038 . 0 0 "[ . 1]" 1
188 1 23 PRO HB2 1 24 PRO HD2 . . 4.460 2.211 1.983 2.510 . 0 0 "[ . 1]" 1
189 1 22 THR HA 1 24 PRO HD3 . . 5.745 2.988 2.720 3.195 . 0 0 "[ . 1]" 1
190 1 24 PRO HD3 1 25 LEU H . . 5.745 4.539 3.951 4.980 . 0 0 "[ . 1]" 1
191 1 23 PRO HA 1 24 PRO QG . . 4.644 4.055 3.970 4.123 . 0 0 "[ . 1]" 1
192 1 24 PRO HA 1 25 LEU H . . 3.457 2.900 2.539 3.380 . 0 0 "[ . 1]" 1
193 1 24 PRO HB2 1 25 LEU H . . 4.790 4.128 3.809 4.339 . 0 0 "[ . 1]" 1
194 1 24 PRO HB3 1 25 LEU H . . 4.692 4.550 4.416 4.641 . 0 0 "[ . 1]" 1
195 1 25 LEU H 1 26 ILE H . . 4.638 2.259 1.869 2.679 . 0 0 "[ . 1]" 1
196 1 24 PRO HB2 1 25 LEU HA . . 5.000 4.578 4.295 4.769 . 0 0 "[ . 1]" 1
197 1 11 VAL MG2 1 25 LEU HA . . 5.500 5.201 4.714 5.539 0.039 6 0 "[ . 1]" 1
198 1 9 ASP HA 1 25 LEU HA . . 5.500 4.398 3.653 4.751 . 0 0 "[ . 1]" 1
199 1 9 ASP HA 1 26 ILE H . . 5.500 4.311 3.745 4.721 . 0 0 "[ . 1]" 1
200 1 9 ASP HA 1 26 ILE HB . . 5.500 3.227 2.380 4.601 . 0 0 "[ . 1]" 1
201 1 9 ASP HA 1 26 ILE MD . . 5.500 3.824 3.392 4.464 . 0 0 "[ . 1]" 1
202 1 24 PRO HA 1 26 ILE H . . 5.500 4.779 4.337 5.377 . 0 0 "[ . 1]" 1
203 1 25 LEU HG 1 26 ILE H . . 5.383 4.803 4.293 5.227 . 0 0 "[ . 1]" 1
204 1 25 LEU QB 1 26 ILE H . . 4.986 2.369 1.916 2.764 . 0 0 "[ . 1]" 1
205 1 26 ILE H 1 26 ILE HG13 . . 5.218 4.435 3.368 4.840 . 0 0 "[ . 1]" 1
206 1 26 ILE HA 1 27 GLY H . . 3.679 2.158 2.145 2.218 . 0 0 "[ . 1]" 1
207 1 27 GLY HA2 1 28 ILE H . . 4.200 3.198 3.138 3.329 . 0 0 "[ . 1]" 1
208 1 27 GLY HA3 1 28 ILE H . . 3.400 2.145 2.138 2.156 . 0 0 "[ . 1]" 1
209 1 23 PRO HD2 1 28 ILE H . . 5.500 3.339 2.890 3.615 . 0 0 "[ . 1]" 1
210 1 28 ILE H 1 28 ILE HB . . 4.356 2.943 2.729 3.731 . 0 0 "[ . 1]" 1
211 1 28 ILE HB 1 29 CYS H . . 3.882 3.115 2.218 3.656 . 0 0 "[ . 1]" 1
212 1 28 ILE H 1 28 ILE HG13 . . 4.790 3.519 1.954 4.000 . 0 0 "[ . 1]" 1
213 1 7 ARG HA 1 28 ILE MD . . 5.500 3.941 3.015 5.527 0.027 9 0 "[ . 1]" 1
214 1 7 ARG HG2 1 28 ILE MD . . 5.500 4.975 2.759 5.502 0.002 10 0 "[ . 1]" 1
215 1 2 ARG HG3 1 29 CYS HB3 . . 5.500 5.444 5.283 5.529 0.029 2 0 "[ . 1]" 1
216 1 4 TYR QE 1 30 LEU MD1 . . 5.000 5.025 5.006 5.064 0.064 8 0 "[ . 1]" 1
217 1 4 TYR HA 1 30 LEU MD2 . . 5.000 5.126 5.061 5.260 0.260 10 0 "[ . 1]" 1
218 1 28 ILE H 1 29 CYS H . . 4.938 4.481 4.395 4.516 . 0 0 "[ . 1]" 1
219 1 28 ILE HA 1 29 CYS H . . 3.141 2.432 2.293 2.699 . 0 0 "[ . 1]" 1
220 1 28 ILE MD 1 29 CYS H . . 5.215 4.012 3.590 4.680 . 0 0 "[ . 1]" 1
221 1 28 ILE MG 1 29 CYS H . . 5.000 2.117 1.872 3.382 . 0 0 "[ . 1]" 1
222 1 29 CYS H 1 29 CYS HB2 . . 3.385 2.511 2.433 2.652 . 0 0 "[ . 1]" 1
223 1 29 CYS H 1 29 CYS HB3 . . 4.000 3.673 3.630 3.758 . 0 0 "[ . 1]" 1
224 1 29 CYS H 1 30 LEU H . . 4.390 4.495 4.411 4.576 0.186 6 0 "[ . 1]" 1
225 1 5 GLY HA3 1 29 CYS H . . 5.000 4.971 4.758 5.097 0.097 7 0 "[ . 1]" 1
226 1 6 TYR H 1 29 CYS H . . 5.000 2.768 2.506 3.364 . 0 0 "[ . 1]" 1
227 1 6 TYR HB3 1 29 CYS H . . 5.500 5.130 4.735 5.509 0.009 8 0 "[ . 1]" 1
228 1 15 CYS HB2 1 29 CYS HB2 . . 5.000 4.589 4.174 4.841 . 0 0 "[ . 1]" 1
229 1 5 GLY H 1 29 CYS HB2 . . 5.000 2.789 2.646 2.963 . 0 0 "[ . 1]" 1
230 1 29 CYS HB3 1 30 LEU H . . 4.638 3.032 2.548 3.231 . 0 0 "[ . 1]" 1
231 1 21 CYS HA 1 30 LEU H . . 5.000 3.374 3.234 3.521 . 0 0 "[ . 1]" 1
232 1 29 CYS HA 1 30 LEU H . . 3.135 2.210 2.160 2.356 . 0 0 "[ . 1]" 1
233 1 29 CYS HB2 1 30 LEU H . . 5.023 4.069 3.725 4.193 . 0 0 "[ . 1]" 1
234 1 30 LEU H 1 30 LEU HB3 . . 4.200 3.516 3.301 3.611 . 0 0 "[ . 1]" 1
235 1 30 LEU H 1 30 LEU HG . . 4.471 4.499 4.442 4.595 0.124 9 0 "[ . 1]" 1
236 1 30 LEU H 1 30 LEU MD1 . . 5.000 4.494 4.356 4.760 . 0 0 "[ . 1]" 1
237 1 30 LEU H 1 30 LEU MD2 . . 5.535 3.257 2.766 4.296 . 0 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 2
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 1.338
_Distance_constraint_stats_list.Viol_max 0.041
_Distance_constraint_stats_list.Viol_rms 0.0117
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0191
_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 ARG 0.134 0.041 7 0 "[ . 1]"
1 6 TYR 0.134 0.041 7 0 "[ . 1]"
1 15 CYS 0.000 0.000 . 0 "[ . 1]"
1 29 CYS 0.000 0.000 . 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 ARG HG3 1 6 TYR HB2 . . 4.200 4.152 3.761 4.241 0.041 7 0 "[ . 1]" 2
2 1 15 CYS HB3 1 29 CYS HB3 . . 5.000 3.083 2.844 3.353 . 0 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 6
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 13.521
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0431
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0225
_Distance_constraint_stats_list.Viol_average_violations_only 0.0541
_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 8 CYS 0.393 0.159 10 0 "[ . 1]"
1 20 HIS 0.109 0.039 10 0 "[ . 1]"
1 22 THR 0.850 0.192 10 0 "[ . 1]"
1 27 GLY 0.393 0.159 10 0 "[ . 1]"
1 28 ILE 0.850 0.192 10 0 "[ . 1]"
1 30 LEU 0.109 0.039 10 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 20 HIS O 1 30 LEU N 3.300 2.200 3.300 2.713 2.662 2.731 . 0 0 "[ . 1]" 3
2 1 20 HIS O 1 30 LEU H 2.200 . 2.200 1.791 1.761 1.822 0.039 10 0 "[ . 1]" 3
3 1 22 THR O 1 28 ILE N 3.300 2.200 3.300 3.179 2.991 3.282 . 0 0 "[ . 1]" 3
4 1 22 THR O 1 28 ILE H 2.200 . 2.200 2.282 2.171 2.392 0.192 10 0 "[ . 1]" 3
5 1 8 CYS O 1 27 GLY N 3.300 2.200 3.300 3.135 2.977 3.295 . 0 0 "[ . 1]" 3
6 1 8 CYS O 1 27 GLY H 2.200 . 2.200 2.215 2.037 2.359 0.159 10 0 "[ . 1]" 3
stop_
save_
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