NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580825 |
2mn3   |
19878 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mn3
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 198
_Distance_constraint_stats_list.Viol_count 238
_Distance_constraint_stats_list.Viol_total 119.175
_Distance_constraint_stats_list.Viol_max 0.115
_Distance_constraint_stats_list.Viol_rms 0.0086
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0250
_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 3 ARG 0.013 0.012 9 0 "[ . 1 . 2]"
1 4 ARG 0.002 0.002 12 0 "[ . 1 . 2]"
1 7 PRO 0.015 0.012 9 0 "[ . 1 . 2]"
1 8 PRO 0.248 0.040 16 0 "[ . 1 . 2]"
1 11 ASP 0.030 0.011 17 0 "[ . 1 . 2]"
1 12 VAL 0.086 0.013 20 0 "[ . 1 . 2]"
1 13 ASN 0.019 0.013 20 0 "[ . 1 . 2]"
1 14 GLY 0.109 0.023 11 0 "[ . 1 . 2]"
1 15 GLN 0.287 0.065 7 0 "[ . 1 . 2]"
1 16 CYS 0.190 0.025 19 0 "[ . 1 . 2]"
1 17 GLN 0.209 0.029 16 0 "[ . 1 . 2]"
1 18 PRO 0.396 0.038 1 0 "[ . 1 . 2]"
1 19 ARG 0.014 0.014 12 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASN 1.111 0.107 10 0 "[ . 1 . 2]"
1 22 PRO 0.694 0.107 10 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LEU 1.085 0.089 6 0 "[ . 1 . 2]"
1 25 ARG 0.111 0.086 19 0 "[ . 1 . 2]"
1 26 LEU 2.152 0.112 17 0 "[ . 1 . 2]"
1 27 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 CYS 0.222 0.029 16 0 "[ . 1 . 2]"
1 31 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 SER 0.323 0.038 11 0 "[ . 1 . 2]"
1 35 ARG 0.454 0.087 12 0 "[ . 1 . 2]"
1 36 CYS 0.397 0.063 5 0 "[ . 1 . 2]"
1 37 CYS 1.930 0.112 17 0 "[ . 1 . 2]"
1 38 MET 0.405 0.065 7 0 "[ . 1 . 2]"
1 39 PRO 0.197 0.040 11 0 "[ . 1 . 2]"
1 40 THR 0.481 0.115 5 0 "[ . 1 . 2]"
1 41 VAL 0.481 0.115 5 0 "[ . 1 . 2]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 16 CYS HA 1 17 GLN H . . 2.810 2.202 2.142 2.274 . 0 0 "[ . 1 . 2]" 1
2 1 34 SER HA 1 35 ARG H . . 3.030 2.423 2.285 2.556 . 0 0 "[ . 1 . 2]" 1
3 1 37 CYS HA 1 38 MET H . . 2.960 2.226 2.153 2.373 . 0 0 "[ . 1 . 2]" 1
4 1 24 LEU H 1 37 CYS HA . . 4.870 4.863 4.551 4.959 0.089 6 0 "[ . 1 . 2]" 1
5 1 26 LEU H 1 37 CYS HA . . 3.540 3.013 2.392 3.452 . 0 0 "[ . 1 . 2]" 1
6 1 16 CYS HA 1 37 CYS H . . 3.830 3.161 2.969 3.476 . 0 0 "[ . 1 . 2]" 1
7 1 17 GLN HA 1 21 ASN HD22 . . 4.550 3.935 3.657 4.212 . 0 0 "[ . 1 . 2]" 1
8 1 21 ASN HA 1 21 ASN HD21 . . 4.760 3.912 3.683 4.431 . 0 0 "[ . 1 . 2]" 1
9 1 23 CYS HA 1 24 LEU H . . 3.470 2.487 2.174 2.733 . 0 0 "[ . 1 . 2]" 1
10 1 17 GLN H 1 36 CYS HA . . 4.290 3.890 3.433 4.117 . 0 0 "[ . 1 . 2]" 1
11 1 15 GLN H 1 38 MET HA . . 3.910 3.745 3.432 3.975 0.065 7 0 "[ . 1 . 2]" 1
12 1 36 CYS HA 1 37 CYS H . . 2.850 2.151 2.139 2.168 . 0 0 "[ . 1 . 2]" 1
13 1 44 HIS HA 1 44 HIS HE1 . . 5.500 4.995 4.577 5.492 . 0 0 "[ . 1 . 2]" 1
14 1 18 PRO HA 1 35 ARG H . . 4.170 3.414 3.236 3.633 . 0 0 "[ . 1 . 2]" 1
15 1 14 GLY HA2 1 15 GLN H . . 2.990 2.639 2.402 2.832 . 0 0 "[ . 1 . 2]" 1
16 1 15 GLN HA 1 16 CYS H . . 2.740 2.340 2.145 2.530 . 0 0 "[ . 1 . 2]" 1
17 1 15 GLN HA 1 37 CYS H . . 4.890 4.660 4.453 4.806 . 0 0 "[ . 1 . 2]" 1
18 1 25 ARG HA 1 26 LEU H . . 2.800 2.276 2.152 2.357 . 0 0 "[ . 1 . 2]" 1
19 1 13 ASN H 1 13 ASN HA . . 2.760 2.283 2.277 2.300 . 0 0 "[ . 1 . 2]" 1
20 1 40 THR HA 1 41 VAL H . . 2.870 2.664 2.371 2.917 0.047 3 0 "[ . 1 . 2]" 1
21 1 15 GLN H 1 39 PRO HD3 . . 3.950 3.110 2.776 3.282 . 0 0 "[ . 1 . 2]" 1
22 1 40 THR H 1 40 THR HB . . 3.780 3.036 2.605 3.755 . 0 0 "[ . 1 . 2]" 1
23 1 41 VAL HA 1 42 ALA H . . 3.000 2.492 2.194 2.661 . 0 0 "[ . 1 . 2]" 1
24 1 32 ARG HA 1 33 GLY H . . 2.780 2.250 2.175 2.286 . 0 0 "[ . 1 . 2]" 1
25 1 32 ARG HA 1 34 SER H . . 3.850 3.271 3.179 3.406 . 0 0 "[ . 1 . 2]" 1
26 1 19 ARG HA 1 35 ARG HE . . 4.950 4.394 3.319 4.964 0.014 12 0 "[ . 1 . 2]" 1
27 1 19 ARG HA 1 21 ASN H . . 4.230 3.790 3.609 4.122 . 0 0 "[ . 1 . 2]" 1
28 1 18 PRO HD3 1 21 ASN HD21 . . 4.540 4.176 3.744 4.578 0.038 1 0 "[ . 1 . 2]" 1
29 1 18 PRO HD3 1 21 ASN HD22 . . 4.480 3.712 3.577 3.885 . 0 0 "[ . 1 . 2]" 1
30 1 17 GLN H 1 18 PRO HD3 . . 5.200 4.994 4.841 5.060 . 0 0 "[ . 1 . 2]" 1
31 1 3 ARG H 1 7 PRO HD3 . . 4.880 4.051 3.048 4.892 0.012 9 0 "[ . 1 . 2]" 1
32 1 4 ARG H 1 7 PRO HD3 . . 5.040 2.819 2.132 5.042 0.002 12 0 "[ . 1 . 2]" 1
33 1 21 ASN H 1 22 PRO HD3 . . 4.850 4.862 4.716 4.957 0.107 10 0 "[ . 1 . 2]" 1
34 1 37 CYS H 1 37 CYS HB3 . . 3.890 2.620 2.311 3.372 . 0 0 "[ . 1 . 2]" 1
35 1 14 GLY HA3 1 15 GLN H . . 3.190 2.493 2.327 2.737 . 0 0 "[ . 1 . 2]" 1
36 1 30 CYS HB3 1 34 SER H . . 5.410 4.440 4.246 4.526 . 0 0 "[ . 1 . 2]" 1
37 1 23 CYS H 1 23 CYS HB3 . . 3.640 2.555 2.285 3.024 . 0 0 "[ . 1 . 2]" 1
38 1 36 CYS HB3 1 37 CYS H . . 4.400 4.234 4.024 4.377 . 0 0 "[ . 1 . 2]" 1
39 1 36 CYS H 1 36 CYS HB3 . . 3.260 2.733 2.550 3.006 . 0 0 "[ . 1 . 2]" 1
40 1 26 LEU H 1 36 CYS HB3 . . 4.250 3.662 3.361 3.893 . 0 0 "[ . 1 . 2]" 1
41 1 16 CYS HB3 1 17 GLN H . . 4.050 3.844 3.413 4.060 0.010 20 0 "[ . 1 . 2]" 1
42 1 21 ASN HB3 1 21 ASN HD22 . . 4.080 3.451 3.435 3.485 . 0 0 "[ . 1 . 2]" 1
43 1 12 VAL HB 1 13 ASN H . . 4.410 4.236 4.176 4.423 0.013 20 0 "[ . 1 . 2]" 1
44 1 38 MET H 1 38 MET HB3 . . 3.270 3.071 2.708 3.286 0.016 16 0 "[ . 1 . 2]" 1
45 1 17 GLN H 1 17 GLN HG3 . . 3.700 2.610 2.199 2.949 . 0 0 "[ . 1 . 2]" 1
46 1 17 GLN HG3 1 21 ASN HD22 . . 4.760 4.346 3.610 4.770 0.010 3 0 "[ . 1 . 2]" 1
47 1 39 PRO HB3 1 40 THR H . . 3.980 3.292 3.208 3.476 . 0 0 "[ . 1 . 2]" 1
48 1 17 GLN HB3 1 21 ASN HD21 . . 4.950 3.170 2.542 4.191 . 0 0 "[ . 1 . 2]" 1
49 1 41 VAL HB 1 42 ALA H . . 4.320 2.243 1.955 3.011 . 0 0 "[ . 1 . 2]" 1
50 1 41 VAL H 1 41 VAL HB . . 3.940 3.718 3.617 3.887 . 0 0 "[ . 1 . 2]" 1
51 1 18 PRO HB3 1 21 ASN HD22 . . 4.540 4.523 4.363 4.568 0.028 7 0 "[ . 1 . 2]" 1
52 1 18 PRO HB3 1 19 ARG H . . 4.060 3.230 3.197 3.255 . 0 0 "[ . 1 . 2]" 1
53 1 31 PRO HB3 1 32 ARG H . . 3.830 3.606 3.574 3.656 . 0 0 "[ . 1 . 2]" 1
54 1 15 GLN H 1 15 GLN HB3 . . 3.780 3.607 3.317 3.802 0.022 15 0 "[ . 1 . 2]" 1
55 1 15 GLN HB3 1 16 CYS H . . 4.040 2.743 2.159 3.382 . 0 0 "[ . 1 . 2]" 1
56 1 32 ARG HB3 1 33 GLY H . . 4.700 3.318 2.811 4.098 . 0 0 "[ . 1 . 2]" 1
57 1 35 ARG HB3 1 35 ARG HE . . 3.990 3.143 2.041 4.077 0.087 12 0 "[ . 1 . 2]" 1
58 1 24 LEU H 1 24 LEU HB3 . . 3.400 2.901 2.466 3.390 . 0 0 "[ . 1 . 2]" 1
59 1 26 LEU H 1 26 LEU HG . . 4.130 3.757 3.384 4.091 . 0 0 "[ . 1 . 2]" 1
60 1 42 ALA H 1 42 ALA MB . . 3.660 2.505 2.168 2.866 . 0 0 "[ . 1 . 2]" 1
61 1 26 LEU H 1 26 LEU HB3 . . 3.820 3.592 3.383 3.683 . 0 0 "[ . 1 . 2]" 1
62 1 29 ALA MB 1 30 CYS H . . 3.860 3.354 2.050 3.720 . 0 0 "[ . 1 . 2]" 1
63 1 40 THR H 1 40 THR MG . . 3.990 3.191 2.058 3.901 . 0 0 "[ . 1 . 2]" 1
64 1 40 THR MG 1 41 VAL H . . 4.120 3.932 3.538 4.235 0.115 5 0 "[ . 1 . 2]" 1
65 1 26 LEU MD2 1 38 MET H . . 5.470 4.959 4.584 5.292 . 0 0 "[ . 1 . 2]" 1
66 1 26 LEU H 1 26 LEU MD2 . . 4.650 4.535 4.385 4.652 0.002 19 0 "[ . 1 . 2]" 1
67 1 26 LEU H 1 26 LEU MD1 . . 4.410 3.779 3.226 4.251 . 0 0 "[ . 1 . 2]" 1
68 1 26 LEU MD1 1 38 MET H . . 4.080 2.904 2.545 3.528 . 0 0 "[ . 1 . 2]" 1
69 1 15 GLN H 1 26 LEU MD1 . . 4.010 3.835 3.674 4.040 0.030 12 0 "[ . 1 . 2]" 1
70 1 32 ARG HA 1 33 GLY HA2 . . 4.880 4.497 4.446 4.530 . 0 0 "[ . 1 . 2]" 1
71 1 30 CYS HB3 1 35 ARG HA . . 4.000 3.104 2.931 3.625 . 0 0 "[ . 1 . 2]" 1
72 1 14 GLY HA3 1 38 MET HA . . 4.700 3.701 3.310 4.319 . 0 0 "[ . 1 . 2]" 1
73 1 16 CYS HB3 1 35 ARG HA . . 5.500 4.807 4.562 5.106 . 0 0 "[ . 1 . 2]" 1
74 1 26 LEU MD1 1 38 MET HA . . 3.150 2.263 2.073 2.491 . 0 0 "[ . 1 . 2]" 1
75 1 26 LEU HA 1 26 LEU HG . . 3.520 2.420 2.309 2.646 . 0 0 "[ . 1 . 2]" 1
76 1 26 LEU HA 1 26 LEU MD2 . . 2.790 2.660 2.206 2.808 0.018 10 0 "[ . 1 . 2]" 1
77 1 24 LEU HA 1 24 LEU MD2 . . 4.130 3.077 1.932 3.896 . 0 0 "[ . 1 . 2]" 1
78 1 14 GLY HA2 1 26 LEU MD1 . . 3.880 3.687 3.162 3.896 0.016 1 0 "[ . 1 . 2]" 1
79 1 13 ASN HA 1 14 GLY HA3 . . 5.080 4.668 4.555 4.849 . 0 0 "[ . 1 . 2]" 1
80 1 26 LEU MD1 1 39 PRO HD3 . . 3.900 3.802 3.513 3.940 0.040 11 0 "[ . 1 . 2]" 1
81 1 14 GLY HA3 1 39 PRO HD3 . . 4.000 3.547 2.758 4.023 0.023 11 0 "[ . 1 . 2]" 1
82 1 8 PRO HD3 1 29 ALA MB . . 5.360 3.721 3.383 4.138 . 0 0 "[ . 1 . 2]" 1
83 1 16 CYS HB3 1 31 PRO HD3 . . 4.530 4.407 4.244 4.488 . 0 0 "[ . 1 . 2]" 1
84 1 30 CYS HB3 1 31 PRO HD3 . . 4.040 3.408 3.393 3.428 . 0 0 "[ . 1 . 2]" 1
85 1 21 ASN HB3 1 22 PRO HD3 . . 4.080 3.888 3.783 4.038 . 0 0 "[ . 1 . 2]" 1
86 1 14 GLY HA3 1 26 LEU MD1 . . 3.340 2.720 2.351 2.986 . 0 0 "[ . 1 . 2]" 1
87 1 14 GLY HA3 1 26 LEU MD2 . . 5.080 4.733 4.346 5.084 0.004 4 0 "[ . 1 . 2]" 1
88 1 26 LEU MD2 1 36 CYS HB3 . . 4.660 4.583 3.984 4.723 0.063 5 0 "[ . 1 . 2]" 1
89 1 26 LEU HB3 1 36 CYS HB3 . . 4.500 3.153 2.545 3.492 . 0 0 "[ . 1 . 2]" 1
90 1 24 LEU MD2 1 38 MET HB3 . . 4.730 3.100 1.965 4.743 0.013 5 0 "[ . 1 . 2]" 1
91 1 24 LEU MD1 1 38 MET HB3 . . 4.730 3.464 2.002 4.513 . 0 0 "[ . 1 . 2]" 1
92 1 8 PRO HB3 1 26 LEU HB3 . . 5.500 5.500 5.401 5.540 0.040 16 0 "[ . 1 . 2]" 1
93 1 39 PRO HG3 1 41 VAL MG2 . . 3.550 3.362 2.920 3.533 . 0 0 "[ . 1 . 2]" 1
94 1 26 LEU HB3 1 26 LEU MD1 . . 3.410 2.705 2.502 2.860 . 0 0 "[ . 1 . 2]" 1
95 1 41 VAL HB 1 42 ALA MB . . 5.500 4.168 3.334 4.685 . 0 0 "[ . 1 . 2]" 1
96 1 27 ARG HB3 1 29 ALA MB . . 5.500 3.502 2.948 4.102 . 0 0 "[ . 1 . 2]" 1
97 1 26 LEU MD1 1 38 MET HB3 . . 4.020 3.721 3.360 4.031 0.011 7 0 "[ . 1 . 2]" 1
98 1 30 CYS HA 1 31 PRO HD3 . . 3.230 2.365 2.357 2.373 . 0 0 "[ . 1 . 2]" 1
99 1 17 GLN HA 1 18 PRO HB3 . . 4.900 4.868 4.846 4.880 . 0 0 "[ . 1 . 2]" 1
100 1 16 CYS HB3 1 30 CYS HA . . 4.690 4.671 4.572 4.715 0.025 19 0 "[ . 1 . 2]" 1
101 1 38 MET HA 1 39 PRO HD3 . . 3.820 2.271 2.253 2.356 . 0 0 "[ . 1 . 2]" 1
102 1 16 CYS HB3 1 30 CYS HB3 . . 4.970 2.864 2.573 3.048 . 0 0 "[ . 1 . 2]" 1
103 1 24 LEU HB3 1 38 MET HB3 . . 3.570 2.194 1.940 2.422 . 0 0 "[ . 1 . 2]" 1
104 1 16 CYS H 1 37 CYS H . . 5.030 4.618 4.419 4.865 . 0 0 "[ . 1 . 2]" 1
105 1 37 CYS H 1 38 MET H . . 5.330 4.466 4.363 4.547 . 0 0 "[ . 1 . 2]" 1
106 1 34 SER H 1 35 ARG H . . 4.390 4.404 4.349 4.428 0.038 11 0 "[ . 1 . 2]" 1
107 1 17 GLN H 1 35 ARG H . . 3.440 2.858 2.200 3.303 . 0 0 "[ . 1 . 2]" 1
108 1 16 CYS H 1 17 GLN H . . 4.370 4.115 3.788 4.304 . 0 0 "[ . 1 . 2]" 1
109 1 17 GLN H 1 37 CYS H . . 4.250 3.299 2.800 3.942 . 0 0 "[ . 1 . 2]" 1
110 1 35 ARG H 1 36 CYS H . . 4.480 4.427 4.349 4.466 . 0 0 "[ . 1 . 2]" 1
111 1 26 LEU H 1 38 MET H . . 4.690 4.208 3.829 4.695 0.005 1 0 "[ . 1 . 2]" 1
112 1 32 ARG H 1 33 GLY H . . 4.740 4.633 4.583 4.647 . 0 0 "[ . 1 . 2]" 1
113 1 33 GLY H 1 34 SER H . . 3.270 2.664 2.478 2.788 . 0 0 "[ . 1 . 2]" 1
114 1 23 CYS H 1 24 LEU H . . 4.760 4.565 4.490 4.649 . 0 0 "[ . 1 . 2]" 1
115 1 20 GLY H 1 21 ASN H . . 3.840 2.908 1.976 3.787 . 0 0 "[ . 1 . 2]" 1
116 1 36 CYS H 1 37 CYS H . . 4.610 4.395 4.326 4.507 . 0 0 "[ . 1 . 2]" 1
117 1 15 GLN H 1 37 CYS H . . 3.770 3.235 2.927 3.487 . 0 0 "[ . 1 . 2]" 1
118 1 15 GLN H 1 16 CYS H . . 4.770 4.471 4.365 4.561 . 0 0 "[ . 1 . 2]" 1
119 1 19 ARG H 1 20 GLY H . . 3.850 2.845 2.224 3.519 . 0 0 "[ . 1 . 2]" 1
120 1 40 THR H 1 41 VAL H . . 4.380 3.239 2.748 3.817 . 0 0 "[ . 1 . 2]" 1
121 1 41 VAL H 1 42 ALA H . . 4.660 4.499 4.368 4.601 . 0 0 "[ . 1 . 2]" 1
122 1 25 ARG H 1 26 LEU H . . 4.660 4.508 4.434 4.614 . 0 0 "[ . 1 . 2]" 1
123 1 13 ASN H 1 14 GLY H . . 3.490 3.146 2.782 3.436 . 0 0 "[ . 1 . 2]" 1
124 1 12 VAL H 1 13 ASN H . . 3.140 2.445 2.012 2.596 . 0 0 "[ . 1 . 2]" 1
125 1 12 VAL H 1 14 GLY H . . 4.840 4.689 4.122 4.846 0.006 1 0 "[ . 1 . 2]" 1
126 1 11 ASP H 1 12 VAL H . . 3.530 2.947 2.729 3.042 . 0 0 "[ . 1 . 2]" 1
127 1 11 ASP H 1 13 ASN H . . 4.570 3.733 3.692 3.811 . 0 0 "[ . 1 . 2]" 1
128 1 14 GLY H 1 15 GLN H . . 4.750 4.449 4.277 4.606 . 0 0 "[ . 1 . 2]" 1
129 1 16 CYS HB3 1 35 ARG H . . 4.740 4.092 4.043 4.220 . 0 0 "[ . 1 . 2]" 1
130 1 18 PRO HA 1 20 GLY H . . 5.500 4.354 4.043 4.765 . 0 0 "[ . 1 . 2]" 1
131 1 18 PRO HA 1 19 ARG H . . 3.290 2.614 2.585 2.653 . 0 0 "[ . 1 . 2]" 1
132 1 24 LEU HA 1 25 ARG H . . 3.220 2.462 2.190 2.670 . 0 0 "[ . 1 . 2]" 1
133 1 25 ARG HA 1 37 CYS H . . 5.400 5.043 4.793 5.407 0.007 14 0 "[ . 1 . 2]" 1
134 1 27 ARG HA 1 28 GLY H . . 2.920 2.642 2.591 2.677 . 0 0 "[ . 1 . 2]" 1
135 1 13 ASN H 1 13 ASN HB3 . . 4.080 3.813 2.990 4.047 . 0 0 "[ . 1 . 2]" 1
136 1 21 ASN H 1 21 ASN HB3 . . 3.860 3.664 3.509 3.783 . 0 0 "[ . 1 . 2]" 1
137 1 17 GLN H 1 17 GLN HB3 . . 3.920 3.791 3.743 3.845 . 0 0 "[ . 1 . 2]" 1
138 1 18 PRO HB3 1 21 ASN HD21 . . 5.500 5.279 4.901 5.509 0.009 3 0 "[ . 1 . 2]" 1
139 1 22 PRO HG3 1 23 CYS H . . 4.550 4.267 4.092 4.463 . 0 0 "[ . 1 . 2]" 1
140 1 35 ARG H 1 35 ARG HB3 . . 3.900 3.391 3.015 3.878 . 0 0 "[ . 1 . 2]" 1
141 1 19 ARG H 1 19 ARG HB3 . . 3.690 3.112 2.642 3.680 . 0 0 "[ . 1 . 2]" 1
142 1 24 LEU HB3 1 38 MET H . . 3.150 2.833 2.343 3.200 0.050 3 0 "[ . 1 . 2]" 1
143 1 26 LEU HG 1 38 MET H . . 4.100 3.685 3.313 4.110 0.010 19 0 "[ . 1 . 2]" 1
144 1 29 ALA H 1 29 ALA MB . . 2.850 2.214 2.027 2.818 . 0 0 "[ . 1 . 2]" 1
145 1 21 ASN HA 1 22 PRO HD3 . . 3.140 2.296 2.257 2.334 . 0 0 "[ . 1 . 2]" 1
146 1 30 CYS HA 1 30 CYS HB3 . . 2.850 2.676 2.655 2.694 . 0 0 "[ . 1 . 2]" 1
147 1 17 GLN HG3 1 37 CYS HA . . 5.040 4.797 4.617 4.948 . 0 0 "[ . 1 . 2]" 1
148 1 16 CYS HA 1 17 GLN HG3 . . 4.300 4.190 3.825 4.325 0.025 6 0 "[ . 1 . 2]" 1
149 1 17 GLN HA 1 17 GLN HG3 . . 3.880 3.718 3.563 3.798 . 0 0 "[ . 1 . 2]" 1
150 1 30 CYS HA 1 31 PRO HB3 . . 5.040 4.877 4.873 4.881 . 0 0 "[ . 1 . 2]" 1
151 1 24 LEU HB3 1 37 CYS HA . . 5.020 4.732 4.285 5.068 0.048 12 0 "[ . 1 . 2]" 1
152 1 26 LEU HG 1 37 CYS HA . . 4.620 4.387 3.870 4.639 0.019 14 0 "[ . 1 . 2]" 1
153 1 29 ALA MB 1 30 CYS HA . . 4.980 4.066 3.739 4.248 . 0 0 "[ . 1 . 2]" 1
154 1 26 LEU MD2 1 37 CYS HA . . 5.500 5.421 5.038 5.565 0.065 14 0 "[ . 1 . 2]" 1
155 1 26 LEU MD1 1 37 CYS HA . . 4.400 3.279 2.665 3.909 . 0 0 "[ . 1 . 2]" 1
156 1 24 LEU HA 1 24 LEU MD1 . . 4.130 3.121 1.988 3.789 . 0 0 "[ . 1 . 2]" 1
157 1 16 CYS HB3 1 31 PRO HG3 . . 4.720 4.542 4.339 4.683 . 0 0 "[ . 1 . 2]" 1
158 1 40 THR HA 1 40 THR MG . . 3.340 2.412 1.986 3.192 . 0 0 "[ . 1 . 2]" 1
159 1 25 ARG HA 1 37 CYS HB3 . . 4.760 4.441 3.832 4.638 . 0 0 "[ . 1 . 2]" 1
160 1 3 ARG HA 1 7 PRO HD3 . . 3.730 3.146 2.346 3.597 . 0 0 "[ . 1 . 2]" 1
161 1 14 GLY HA2 1 39 PRO HD3 . . 3.480 2.558 1.999 3.202 . 0 0 "[ . 1 . 2]" 1
162 1 32 ARG HA 1 33 GLY HA3 . . 4.880 4.457 4.406 4.474 . 0 0 "[ . 1 . 2]" 1
163 1 38 MET HB3 1 39 PRO HD3 . . 5.500 4.597 4.307 4.937 . 0 0 "[ . 1 . 2]" 1
164 1 41 VAL HA 1 42 ALA MB . . 4.090 3.896 3.753 4.088 . 0 0 "[ . 1 . 2]" 1
165 1 18 PRO HA 1 34 SER HA . . 3.480 2.686 2.275 3.081 . 0 0 "[ . 1 . 2]" 1
166 1 25 ARG HA 1 37 CYS HA . . 3.470 2.301 1.982 2.646 . 0 0 "[ . 1 . 2]" 1
167 1 17 GLN HA 1 18 PRO HD3 . . 2.790 2.346 2.302 2.373 . 0 0 "[ . 1 . 2]" 1
168 1 24 LEU HB3 1 24 LEU MD2 . . 3.240 2.216 1.935 3.162 . 0 0 "[ . 1 . 2]" 1
169 1 24 LEU HB3 1 24 LEU MD1 . . 3.240 2.749 2.114 3.194 . 0 0 "[ . 1 . 2]" 1
170 1 26 LEU HB3 1 26 LEU MD2 . . 2.400 2.083 1.990 2.268 . 0 0 "[ . 1 . 2]" 1
171 1 25 ARG H 1 37 CYS HA . . 5.500 4.551 4.334 4.788 . 0 0 "[ . 1 . 2]" 1
172 1 17 GLN H 1 30 CYS HB3 . . 5.500 5.255 4.677 5.529 0.029 16 0 "[ . 1 . 2]" 1
173 1 30 CYS HB3 1 35 ARG H . . 5.500 4.259 3.951 4.714 . 0 0 "[ . 1 . 2]" 1
174 1 15 GLN H 1 37 CYS HB3 . . 5.500 4.679 4.339 5.127 . 0 0 "[ . 1 . 2]" 1
175 1 26 LEU H 1 37 CYS HB3 . . 5.500 5.459 4.575 5.612 0.112 17 0 "[ . 1 . 2]" 1
176 1 22 PRO HD3 1 23 CYS H . . 4.940 3.908 3.862 3.973 . 0 0 "[ . 1 . 2]" 1
177 1 17 GLN HG3 1 37 CYS H . . 4.920 3.672 3.078 4.278 . 0 0 "[ . 1 . 2]" 1
178 1 24 LEU H 1 38 MET HB3 . . 5.500 3.662 2.560 4.125 . 0 0 "[ . 1 . 2]" 1
179 1 8 PRO HB3 1 12 VAL QG . . 4.580 4.171 3.921 4.585 0.005 20 0 "[ . 1 . 2]" 1
180 1 11 ASP H 1 12 VAL QG . . 4.640 3.874 3.778 3.971 . 0 0 "[ . 1 . 2]" 1
181 1 11 ASP HB3 1 12 VAL MG1 . . 3.520 2.909 2.643 3.531 0.011 17 0 "[ . 1 . 2]" 1
182 1 12 VAL H 1 12 VAL QG . . 3.200 1.945 1.875 2.051 . 0 0 "[ . 1 . 2]" 1
183 1 12 VAL HA 1 12 VAL QG . . 2.830 2.363 2.251 2.383 . 0 0 "[ . 1 . 2]" 1
184 1 12 VAL HA 1 13 ASN QD . . 3.580 3.366 2.928 3.582 0.002 4 0 "[ . 1 . 2]" 1
185 1 12 VAL HB 1 13 ASN QD . . 5.340 5.053 4.349 5.342 0.002 4 0 "[ . 1 . 2]" 1
186 1 12 VAL QG 1 13 ASN H . . 4.170 2.444 2.325 2.990 . 0 0 "[ . 1 . 2]" 1
187 1 13 ASN H 1 13 ASN QD . . 4.270 3.203 2.958 3.481 . 0 0 "[ . 1 . 2]" 1
188 1 24 LEU HB3 1 24 LEU QD . . 2.440 2.043 1.913 2.317 . 0 0 "[ . 1 . 2]" 1
189 1 24 LEU QD 1 25 ARG H . . 3.940 2.462 1.849 3.907 . 0 0 "[ . 1 . 2]" 1
190 1 24 LEU QD 1 25 ARG HA . . 4.710 4.264 3.373 4.796 0.086 19 0 "[ . 1 . 2]" 1
191 1 24 LEU QD 1 37 CYS HA . . 5.440 4.964 4.018 5.497 0.057 14 0 "[ . 1 . 2]" 1
192 1 24 LEU QD 1 38 MET H . . 4.400 3.695 2.824 4.219 . 0 0 "[ . 1 . 2]" 1
193 1 24 LEU QD 1 38 MET HB3 . . 3.850 2.491 1.961 3.071 . 0 0 "[ . 1 . 2]" 1
194 1 32 ARG HA 1 33 GLY QA . . 4.230 3.988 3.943 4.007 . 0 0 "[ . 1 . 2]" 1
195 1 39 PRO HG3 1 41 VAL MG1 . . 3.550 3.357 2.910 3.550 . 0 0 "[ . 1 . 2]" 1
196 1 40 THR HA 1 41 VAL QG . . 4.340 3.875 3.732 4.007 . 0 0 "[ . 1 . 2]" 1
197 1 41 VAL H 1 41 VAL QG . . 3.800 2.008 1.891 2.198 . 0 0 "[ . 1 . 2]" 1
198 1 41 VAL QG 1 42 ALA H . . 4.290 3.016 2.712 3.447 . 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 9
_Distance_constraint_stats_list.Viol_count 118
_Distance_constraint_stats_list.Viol_total 272.246
_Distance_constraint_stats_list.Viol_max 0.248
_Distance_constraint_stats_list.Viol_rms 0.0766
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0756
_Distance_constraint_stats_list.Viol_average_violations_only 0.1154
_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 9 CYS 4.178 0.163 11 0 "[ . 1 . 2]"
1 16 CYS 4.427 0.248 16 0 "[ . 1 . 2]"
1 23 CYS 5.007 0.183 12 0 "[ . 1 . 2]"
1 30 CYS 4.427 0.248 16 0 "[ . 1 . 2]"
1 36 CYS 4.178 0.163 11 0 "[ . 1 . 2]"
1 37 CYS 5.007 0.183 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 9 CYS SG 1 36 CYS SG . . 2.000 2.052 1.951 2.163 0.163 11 0 "[ . 1 . 2]" 2
2 1 9 CYS SG 1 36 CYS CB . . 3.000 3.083 2.984 3.163 0.163 7 0 "[ . 1 . 2]" 2
3 1 9 CYS CB 1 36 CYS SG . . 3.000 3.055 2.985 3.118 0.118 13 0 "[ . 1 . 2]" 2
4 1 16 CYS SG 1 30 CYS SG . . 2.000 1.955 1.924 1.984 . 0 0 "[ . 1 . 2]" 2
5 1 16 CYS SG 1 30 CYS CB . . 3.000 3.219 3.183 3.248 0.248 16 0 "[ . 1 . 2]" 2
6 1 16 CYS CB 1 30 CYS SG . . 3.000 2.981 2.950 3.033 0.033 14 0 "[ . 1 . 2]" 2
7 1 23 CYS SG 1 37 CYS SG . . 2.000 2.078 1.891 2.155 0.155 7 0 "[ . 1 . 2]" 2
8 1 23 CYS SG 1 37 CYS CB . . 3.000 3.077 2.994 3.145 0.145 8 0 "[ . 1 . 2]" 2
9 1 23 CYS CB 1 37 CYS SG . . 3.000 3.082 2.991 3.183 0.183 12 0 "[ . 1 . 2]" 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 24
_Distance_constraint_stats_list.Viol_count 134
_Distance_constraint_stats_list.Viol_total 108.884
_Distance_constraint_stats_list.Viol_max 0.178
_Distance_constraint_stats_list.Viol_rms 0.0253
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0113
_Distance_constraint_stats_list.Viol_average_violations_only 0.0406
_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 PRO 0.488 0.054 11 0 "[ . 1 . 2]"
1 8 PRO 0.022 0.018 11 0 "[ . 1 . 2]"
1 10 GLU 0.463 0.046 13 0 "[ . 1 . 2]"
1 11 ASP 0.488 0.054 11 0 "[ . 1 . 2]"
1 12 VAL 0.022 0.018 11 0 "[ . 1 . 2]"
1 13 ASN 0.463 0.046 13 0 "[ . 1 . 2]"
1 15 GLN 0.196 0.036 19 0 "[ . 1 . 2]"
1 17 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LEU 1.474 0.178 19 0 "[ . 1 . 2]"
1 26 LEU 0.001 0.001 20 0 "[ . 1 . 2]"
1 27 ARG 1.704 0.144 5 0 "[ . 1 . 2]"
1 31 PRO 1.095 0.093 13 0 "[ . 1 . 2]"
1 34 SER 1.095 0.093 13 0 "[ . 1 . 2]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 CYS 1.705 0.144 5 0 "[ . 1 . 2]"
1 37 CYS 0.196 0.036 19 0 "[ . 1 . 2]"
1 38 MET 1.474 0.178 19 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 15 GLN O 1 37 CYS H . . 2.200 1.807 1.779 1.888 . 0 0 "[ . 1 . 2]" 3
2 1 15 GLN O 1 37 CYS N . . 3.200 2.743 2.725 2.855 . 0 0 "[ . 1 . 2]" 3
3 1 15 GLN H 1 37 CYS O . . 2.200 2.051 1.800 2.236 0.036 19 0 "[ . 1 . 2]" 3
4 1 15 GLN N 1 37 CYS O . . 3.200 2.990 2.738 3.166 . 0 0 "[ . 1 . 2]" 3
5 1 17 GLN H 1 35 ARG O . . 2.200 1.973 1.788 2.154 . 0 0 "[ . 1 . 2]" 3
6 1 17 GLN N 1 35 ARG O . . 3.200 2.803 2.726 2.893 . 0 0 "[ . 1 . 2]" 3
7 1 17 GLN O 1 35 ARG H . . 2.200 1.873 1.798 2.025 . 0 0 "[ . 1 . 2]" 3
8 1 17 GLN O 1 35 ARG N . . 3.200 2.776 2.721 2.945 . 0 0 "[ . 1 . 2]" 3
9 1 26 LEU H 1 36 CYS O . . 2.200 2.040 1.770 2.201 0.001 20 0 "[ . 1 . 2]" 3
10 1 26 LEU N 1 36 CYS O . . 3.200 2.811 2.702 3.074 . 0 0 "[ . 1 . 2]" 3
11 1 27 ARG O 1 36 CYS H . . 2.200 2.285 2.240 2.344 0.144 5 0 "[ . 1 . 2]" 3
12 1 27 ARG O 1 36 CYS N . . 3.200 3.055 2.994 3.129 . 0 0 "[ . 1 . 2]" 3
13 1 24 LEU O 1 38 MET H . . 2.200 2.108 1.748 2.378 0.178 19 0 "[ . 1 . 2]" 3
14 1 24 LEU O 1 38 MET N . . 3.200 2.897 2.676 3.211 0.011 19 0 "[ . 1 . 2]" 3
15 1 24 LEU H 1 38 MET O . . 2.200 2.228 2.120 2.273 0.073 11 0 "[ . 1 . 2]" 3
16 1 24 LEU N 1 38 MET O . . 3.200 3.144 2.925 3.223 0.023 11 0 "[ . 1 . 2]" 3
17 1 31 PRO O 1 34 SER H . . 2.200 2.255 2.233 2.293 0.093 13 0 "[ . 1 . 2]" 3
18 1 31 PRO O 1 34 SER N . . 3.200 3.125 3.013 3.203 0.003 13 0 "[ . 1 . 2]" 3
19 1 10 GLU O 1 13 ASN H . . 2.200 2.221 2.161 2.246 0.046 13 0 "[ . 1 . 2]" 3
20 1 10 GLU O 1 13 ASN N . . 3.200 2.901 2.863 3.070 . 0 0 "[ . 1 . 2]" 3
21 1 8 PRO O 1 12 VAL H . . 2.200 2.093 2.002 2.218 0.018 11 0 "[ . 1 . 2]" 3
22 1 8 PRO O 1 12 VAL N . . 3.200 3.028 2.943 3.171 . 0 0 "[ . 1 . 2]" 3
23 1 7 PRO O 1 11 ASP H . . 2.200 2.206 1.890 2.254 0.054 11 0 "[ . 1 . 2]" 3
24 1 7 PRO O 1 11 ASP N . . 3.200 3.172 2.841 3.218 0.018 11 0 "[ . 1 . 2]" 3
stop_
save_
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