NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374600 |
1eit   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1eit
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 242
_Distance_constraint_stats_list.Viol_count 478
_Distance_constraint_stats_list.Viol_total 805.869
_Distance_constraint_stats_list.Viol_max 0.926
_Distance_constraint_stats_list.Viol_rms 0.0878
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0333
_Distance_constraint_stats_list.Viol_average_violations_only 0.1686
_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 GLU 0.000 0.000 . 0 "[ . 1]"
1 2 CYS 4.670 0.304 2 0 "[ . 1]"
1 3 VAL 4.626 0.348 10 0 "[ . 1]"
1 4 PRO 7.874 0.500 1 1 "[+ . 1]"
1 5 GLU 20.367 0.926 6 2 "[- .+ 1]"
1 6 ASN 10.417 0.926 6 1 "[ .+ 1]"
1 7 GLY 2.574 0.307 9 0 "[ . 1]"
1 8 HIS 2.574 0.307 9 0 "[ . 1]"
1 9 CYS 4.632 0.335 5 0 "[ . 1]"
1 10 ARG 2.237 0.373 2 0 "[ . 1]"
1 11 ASP 4.907 0.378 4 0 "[ . 1]"
1 12 TRP 2.061 0.378 4 0 "[ . 1]"
1 13 TYR 1.370 0.373 4 0 "[ . 1]"
1 14 ASP 0.951 0.373 4 0 "[ . 1]"
1 15 GLU 0.000 0.000 . 0 "[ . 1]"
1 16 CYS 7.245 0.305 3 0 "[ . 1]"
1 17 CYS 11.733 0.348 10 0 "[ . 1]"
1 18 GLU 2.435 0.238 3 0 "[ . 1]"
1 19 GLY 3.837 0.266 3 0 "[ . 1]"
1 20 PHE 3.023 0.264 5 0 "[ . 1]"
1 21 TYR 1.949 0.264 5 0 "[ . 1]"
1 22 CYS 1.767 0.188 5 0 "[ . 1]"
1 23 SER 5.981 0.305 3 0 "[ . 1]"
1 24 CYS 3.606 0.333 6 0 "[ . 1]"
1 25 ARG 2.095 0.247 9 0 "[ . 1]"
1 26 GLN 0.737 0.073 7 0 "[ . 1]"
1 27 PRO 0.000 0.000 . 0 "[ . 1]"
1 28 PRO 0.100 0.041 4 0 "[ . 1]"
1 29 LYS 0.100 0.041 4 0 "[ . 1]"
1 30 CYS 11.210 0.435 9 0 "[ . 1]"
1 31 ILE 8.657 0.435 9 0 "[ . 1]"
1 32 CYS 5.506 0.357 7 0 "[ . 1]"
1 33 ARG 4.125 0.357 7 0 "[ . 1]"
1 34 ASN 0.000 0.000 . 0 "[ . 1]"
1 35 ASN 0.099 0.068 4 0 "[ . 1]"
1 36 ASN 0.078 0.068 4 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 18 GLU HA 1 19 GLY H 2.500 . 2.500 1.968 1.808 2.197 . 0 0 "[ . 1]" 1
2 1 29 LYS HA 1 30 CYS H 2.500 . 2.500 2.073 2.024 2.115 . 0 0 "[ . 1]" 1
3 1 22 CYS HA 1 23 SER H 2.500 . 2.500 2.103 1.964 2.170 . 0 0 "[ . 1]" 1
4 1 1 GLU HA 1 2 CYS H 2.500 . 2.500 2.142 2.096 2.200 . 0 0 "[ . 1]" 1
5 1 33 ARG HA 1 34 ASN H 2.500 . 2.500 2.118 2.084 2.161 . 0 0 "[ . 1]" 1
6 1 7 GLY HA3 1 8 HIS H 2.500 . 2.500 2.757 2.732 2.807 0.307 9 0 "[ . 1]" 1
7 1 32 CYS HA 1 33 ARG H 2.500 . 2.500 1.893 1.815 2.005 . 0 0 "[ . 1]" 1
8 1 16 CYS HA 1 17 CYS H 2.500 . 2.500 2.135 2.054 2.226 . 0 0 "[ . 1]" 1
9 1 31 ILE HA 1 32 CYS H 2.500 . 2.500 2.452 2.398 2.508 0.008 2 0 "[ . 1]" 1
10 1 20 PHE HA 1 21 TYR H 2.500 . 2.500 2.106 2.010 2.313 . 0 0 "[ . 1]" 1
11 1 34 ASN HA 1 35 ASN H 2.500 . 2.500 2.093 2.045 2.157 . 0 0 "[ . 1]" 1
12 1 34 ASN QB 1 35 ASN H 5.500 . 6.500 3.284 2.839 3.799 . 0 0 "[ . 1]" 1
13 1 19 GLY HA2 1 35 ASN HD22 5.500 . 5.500 4.197 2.688 5.507 0.007 10 0 "[ . 1]" 1
14 1 19 GLY H 1 20 PHE H 2.500 . 2.500 1.949 1.612 2.151 . 0 0 "[ . 1]" 1
15 1 21 TYR HA 1 22 CYS H 2.500 . 2.500 2.243 2.179 2.432 . 0 0 "[ . 1]" 1
16 1 4 PRO HA 1 5 GLU H 2.500 . 2.500 2.667 2.509 2.758 0.258 3 0 "[ . 1]" 1
17 1 4 PRO HG2 1 5 GLU H 5.500 . 5.500 3.471 3.106 4.663 . 0 0 "[ . 1]" 1
18 1 4 PRO HG3 1 5 GLU H 3.500 . 3.500 3.974 3.949 4.000 0.500 1 1 "[+ . 1]" 1
19 1 17 CYS HA 1 18 GLU H 2.500 . 2.500 2.340 2.224 2.424 . 0 0 "[ . 1]" 1
20 1 17 CYS HB3 1 18 GLU H 3.500 . 3.500 2.416 2.220 2.646 . 0 0 "[ . 1]" 1
21 1 15 GLU HA 1 16 CYS H 2.500 . 2.500 2.239 2.156 2.449 . 0 0 "[ . 1]" 1
22 1 11 ASP HA 1 12 TRP H 2.500 . 2.500 2.318 1.773 2.670 0.170 2 0 "[ . 1]" 1
23 1 17 CYS HB3 1 20 PHE QD 3.500 . 5.500 3.589 3.164 4.134 . 0 0 "[ . 1]" 1
24 1 19 GLY HA2 1 20 PHE QD 5.500 . 7.500 5.457 4.862 5.661 . 0 0 "[ . 1]" 1
25 1 19 GLY HA3 1 20 PHE QD 5.500 . 7.500 4.624 3.694 4.992 . 0 0 "[ . 1]" 1
26 1 18 GLU HA 1 20 PHE QD 5.500 . 7.500 6.446 5.779 6.816 . 0 0 "[ . 1]" 1
27 1 20 PHE QD 1 34 ASN HA 3.500 . 5.500 2.326 2.101 3.116 . 0 0 "[ . 1]" 1
28 1 19 GLY H 1 19 GLY HA2 2.500 . 2.500 2.713 2.672 2.766 0.266 3 0 "[ . 1]" 1
29 1 5 GLU HB2 1 20 PHE QE 3.500 . 5.500 2.973 2.189 3.175 . 0 0 "[ . 1]" 1
30 1 5 GLU HB3 1 20 PHE QE 3.500 . 5.500 3.643 3.351 4.142 . 0 0 "[ . 1]" 1
31 1 35 ASN HB2 1 36 ASN H 3.500 . 3.500 2.984 2.230 3.568 0.068 4 0 "[ . 1]" 1
32 1 35 ASN HA 1 36 ASN H 5.500 . 5.500 3.042 2.084 3.655 . 0 0 "[ . 1]" 1
33 1 27 PRO HA 1 29 LYS H 3.500 . 3.500 2.696 2.502 2.986 . 0 0 "[ . 1]" 1
34 1 28 PRO HA 1 29 LYS H 5.500 . 5.500 3.374 3.324 3.490 . 0 0 "[ . 1]" 1
35 1 28 PRO QD 1 29 LYS H 3.500 . 4.500 3.220 3.108 3.323 . 0 0 "[ . 1]" 1
36 1 28 PRO HG2 1 29 LYS H 3.500 . 3.500 3.481 3.334 3.541 0.041 4 0 "[ . 1]" 1
37 1 28 PRO HG3 1 29 LYS H 5.500 . 5.500 4.855 4.751 4.938 . 0 0 "[ . 1]" 1
38 1 25 ARG H 1 26 GLN H 3.500 . 3.500 3.216 3.027 3.525 0.025 9 0 "[ . 1]" 1
39 1 9 CYS H 1 31 ILE HA 3.500 . 3.500 2.718 2.476 2.982 . 0 0 "[ . 1]" 1
40 1 24 CYS HA 1 25 ARG H 3.500 . 3.500 2.479 2.169 3.452 . 0 0 "[ . 1]" 1
41 1 6 ASN H 1 7 GLY H 3.500 . 3.500 2.952 2.853 3.100 . 0 0 "[ . 1]" 1
42 1 6 ASN HA 1 7 GLY H 3.500 . 3.500 3.232 3.090 3.318 . 0 0 "[ . 1]" 1
43 1 6 ASN HB2 1 7 GLY H 5.500 . 5.500 4.210 3.723 4.537 . 0 0 "[ . 1]" 1
44 1 6 ASN HB3 1 7 GLY H 5.500 . 5.500 4.425 3.725 4.683 . 0 0 "[ . 1]" 1
45 1 20 PHE HA 1 35 ASN H 3.500 . 3.500 3.001 2.644 3.243 . 0 0 "[ . 1]" 1
46 1 5 GLU HG2 1 20 PHE QE 3.500 . 5.500 4.213 2.825 4.759 . 0 0 "[ . 1]" 1
47 1 18 GLU QG 1 19 GLY H 3.500 . 4.500 4.030 3.707 4.249 . 0 0 "[ . 1]" 1
48 1 18 GLU H 1 19 GLY H 3.500 . 3.500 3.667 3.517 3.738 0.238 3 0 "[ . 1]" 1
49 1 18 GLU HA 1 20 PHE H 3.500 . 3.500 3.570 3.549 3.588 0.088 10 0 "[ . 1]" 1
50 1 20 PHE QD 1 33 ARG HA 5.500 . 7.500 4.097 2.849 4.766 . 0 0 "[ . 1]" 1
51 1 5 GLU HG3 1 6 ASN H 3.500 . 3.500 2.821 2.237 3.899 0.399 3 0 "[ . 1]" 1
52 1 3 VAL HB 1 17 CYS H 3.500 . 3.500 3.789 3.688 3.848 0.348 10 0 "[ . 1]" 1
53 1 19 GLY HA3 1 20 PHE H 3.500 . 3.500 3.167 2.882 3.281 . 0 0 "[ . 1]" 1
54 1 13 TYR H 1 14 ASP H 3.500 . 3.500 2.894 1.886 3.873 0.373 4 0 "[ . 1]" 1
55 1 20 PHE QD 1 34 ASN H 3.500 . 5.500 3.285 2.815 3.797 . 0 0 "[ . 1]" 1
56 1 3 VAL H 1 16 CYS HA 3.500 . 3.500 2.693 2.432 2.909 . 0 0 "[ . 1]" 1
57 1 5 GLU HB2 1 20 PHE HZ 3.500 . 3.500 3.425 3.041 3.558 0.058 4 0 "[ . 1]" 1
58 1 19 GLY HA2 1 20 PHE H 3.500 . 3.500 3.444 3.332 3.507 0.007 3 0 "[ . 1]" 1
59 1 21 TYR QE 1 33 ARG H 5.500 . 7.500 5.615 5.430 5.741 . 0 0 "[ . 1]" 1
60 1 5 GLU HG2 1 6 ASN H 3.500 . 3.500 3.187 2.714 3.514 0.014 7 0 "[ . 1]" 1
61 1 21 TYR QE 1 33 ARG HB3 3.500 . 5.500 3.781 3.593 4.028 . 0 0 "[ . 1]" 1
62 1 23 SER H 1 32 CYS HA 3.500 . 3.500 3.129 2.990 3.314 . 0 0 "[ . 1]" 1
63 1 3 VAL H 1 17 CYS H 3.500 . 3.500 3.213 2.857 3.509 0.009 9 0 "[ . 1]" 1
64 1 24 CYS HA 1 26 GLN H 5.000 . 5.000 4.196 4.061 4.534 . 0 0 "[ . 1]" 1
65 1 30 CYS HB3 1 31 ILE H 2.500 . 2.500 2.843 2.786 2.935 0.435 9 0 "[ . 1]" 1
66 1 2 CYS HB3 1 3 VAL H 3.500 . 3.500 3.111 2.191 3.752 0.252 6 0 "[ . 1]" 1
67 1 2 CYS HB2 1 3 VAL H 2.500 . 2.500 2.470 1.900 2.714 0.214 9 0 "[ . 1]" 1
68 1 30 CYS HB2 1 31 ILE H 3.500 . 3.500 3.678 3.649 3.724 0.224 10 0 "[ . 1]" 1
69 1 30 CYS HA 1 31 ILE H 2.500 . 2.500 2.202 2.063 2.307 . 0 0 "[ . 1]" 1
70 1 23 SER HB3 1 31 ILE H 3.500 . 3.500 3.673 3.635 3.716 0.216 9 0 "[ . 1]" 1
71 1 3 VAL MG1 1 7 GLY H 3.500 . 4.500 3.281 3.179 3.393 . 0 0 "[ . 1]" 1
72 1 21 TYR QE 1 33 ARG QG 3.500 . 6.500 2.759 2.574 2.918 . 0 0 "[ . 1]" 1
73 1 21 TYR QD 1 22 CYS H 3.500 . 5.500 3.835 3.689 3.970 . 0 0 "[ . 1]" 1
74 1 21 TYR QD 1 33 ARG H 5.500 . 7.500 4.864 4.723 5.027 . 0 0 "[ . 1]" 1
75 1 21 TYR QE 1 33 ARG HB2 5.500 . 7.500 4.881 4.668 5.083 . 0 0 "[ . 1]" 1
76 1 20 PHE HB3 1 33 ARG H 3.500 . 3.500 2.494 2.255 2.738 . 0 0 "[ . 1]" 1
77 1 23 SER HB2 1 33 ARG NE 6.500 . 6.500 4.886 4.344 5.119 . 0 0 "[ . 1]" 1
78 1 23 SER HB3 1 33 ARG NE 6.500 . 6.500 5.226 4.221 6.067 . 0 0 "[ . 1]" 1
79 1 23 SER HB3 1 33 ARG HB3 5.500 . 5.500 2.944 2.701 3.153 . 0 0 "[ . 1]" 1
80 1 23 SER HB2 1 33 ARG HB3 5.500 . 5.500 2.167 2.108 2.220 . 0 0 "[ . 1]" 1
81 1 23 SER HB3 1 33 ARG HB2 5.500 . 5.500 2.542 2.377 2.729 . 0 0 "[ . 1]" 1
82 1 23 SER HB2 1 33 ARG HB2 5.500 . 5.500 2.770 2.551 3.000 . 0 0 "[ . 1]" 1
83 1 23 SER HB3 1 33 ARG QG 3.500 . 4.500 3.145 2.940 3.285 . 0 0 "[ . 1]" 1
84 1 23 SER HB2 1 33 ARG QG 3.500 . 4.500 2.253 2.187 2.326 . 0 0 "[ . 1]" 1
85 1 20 PHE QD 1 34 ASN QB 5.500 . 8.500 2.753 2.237 4.187 . 0 0 "[ . 1]" 1
86 1 20 PHE HB2 1 33 ARG H 3.500 . 3.500 3.325 2.889 3.556 0.056 2 0 "[ . 1]" 1
87 1 23 SER H 1 33 ARG HB3 5.500 . 5.500 2.811 2.746 2.918 . 0 0 "[ . 1]" 1
88 1 23 SER H 1 33 ARG QG 3.500 . 4.500 4.216 4.178 4.249 . 0 0 "[ . 1]" 1
89 1 22 CYS HA 1 33 ARG H 3.500 . 3.500 3.548 3.270 3.623 0.123 10 0 "[ . 1]" 1
90 1 17 CYS H 1 20 PHE QD 3.500 . 5.500 3.751 3.476 4.233 . 0 0 "[ . 1]" 1
91 1 23 SER H 1 33 ARG H 3.500 . 3.500 3.438 3.325 3.511 0.011 3 0 "[ . 1]" 1
92 1 7 GLY H 1 32 CYS H 3.500 . 3.500 3.235 2.943 3.450 . 0 0 "[ . 1]" 1
93 1 10 ARG QD 1 13 TYR QD 3.500 . 6.500 3.791 2.395 5.299 . 0 0 "[ . 1]" 1
94 1 6 ASN H 1 32 CYS H 3.500 . 3.500 3.286 3.184 3.462 . 0 0 "[ . 1]" 1
95 1 3 VAL MG2 1 17 CYS H 5.500 . 6.500 4.988 4.864 5.078 . 0 0 "[ . 1]" 1
96 1 21 TYR H 1 34 ASN HA 5.500 . 5.500 3.616 3.374 4.299 . 0 0 "[ . 1]" 1
97 1 21 TYR H 1 33 ARG H 3.500 . 3.500 3.444 3.236 3.522 0.022 1 0 "[ . 1]" 1
98 1 6 ASN HA 1 32 CYS H 3.500 . 3.500 3.566 3.530 3.635 0.135 10 0 "[ . 1]" 1
99 1 10 ARG QD 1 11 ASP H 3.500 . 4.500 3.483 2.227 4.136 . 0 0 "[ . 1]" 1
100 1 10 ARG HA 1 11 ASP H 2.500 . 2.500 2.391 2.105 2.780 0.280 4 0 "[ . 1]" 1
101 1 6 ASN H 1 31 ILE MG 3.500 . 4.500 3.952 3.922 3.996 . 0 0 "[ . 1]" 1
102 1 6 ASN H 1 31 ILE MD 3.500 . 4.500 3.265 3.021 3.505 . 0 0 "[ . 1]" 1
103 1 10 ARG QB 1 13 TYR QD 3.500 . 6.500 4.081 2.512 5.483 . 0 0 "[ . 1]" 1
104 1 20 PHE QD 1 35 ASN H 3.500 . 5.500 4.132 3.640 4.950 . 0 0 "[ . 1]" 1
105 1 17 CYS HB2 1 20 PHE QD 3.500 . 5.500 2.333 2.132 2.756 . 0 0 "[ . 1]" 1
106 1 5 GLU HB2 1 20 PHE QD 5.500 . 7.500 3.318 3.075 4.027 . 0 0 "[ . 1]" 1
107 1 5 GLU HB3 1 20 PHE QD 5.500 . 7.500 4.538 4.072 5.492 . 0 0 "[ . 1]" 1
108 1 5 GLU HA 1 20 PHE QD 3.500 . 5.500 4.045 3.521 4.504 . 0 0 "[ . 1]" 1
109 1 5 GLU HG2 1 20 PHE QD 3.500 . 5.500 4.658 3.019 5.352 . 0 0 "[ . 1]" 1
110 1 5 GLU HG3 1 20 PHE QD 5.500 . 7.500 4.590 3.874 5.027 . 0 0 "[ . 1]" 1
111 1 11 ASP HA 1 13 TYR H 5.500 . 5.500 4.913 4.403 5.614 0.114 9 0 "[ . 1]" 1
112 1 3 VAL MG1 1 17 CYS H 5.500 . 6.500 4.744 4.616 4.836 . 0 0 "[ . 1]" 1
113 1 5 GLU HG3 1 20 PHE QE 5.500 . 7.500 4.297 2.741 5.043 . 0 0 "[ . 1]" 1
114 1 9 CYS H 1 30 CYS HB2 3.500 . 3.500 3.690 3.640 3.725 0.225 10 0 "[ . 1]" 1
115 1 9 CYS H 1 30 CYS HB3 5.000 . 5.000 2.115 2.007 2.224 . 0 0 "[ . 1]" 1
116 1 2 CYS HB3 1 17 CYS HB3 5.000 . 5.000 4.622 4.189 4.937 . 0 0 "[ . 1]" 1
117 1 2 CYS HB2 1 17 CYS HB3 5.000 . 5.000 4.217 3.450 4.851 . 0 0 "[ . 1]" 1
118 1 2 CYS HB2 1 18 GLU H 5.000 . 5.000 4.438 3.762 5.053 0.053 7 0 "[ . 1]" 1
119 1 2 CYS HB3 1 18 GLU H 5.000 . 5.000 4.446 3.993 4.879 . 0 0 "[ . 1]" 1
120 1 18 GLU HB2 1 19 GLY H 5.000 . 5.000 4.183 3.674 4.432 . 0 0 "[ . 1]" 1
121 1 18 GLU HB3 1 19 GLY H 5.000 . 5.000 4.172 3.794 4.412 . 0 0 "[ . 1]" 1
122 1 16 CYS HB2 1 23 SER H 5.000 . 5.000 5.102 5.026 5.160 0.160 9 0 "[ . 1]" 1
123 1 16 CYS HB3 1 23 SER H 5.000 . 5.000 5.229 5.173 5.305 0.305 3 0 "[ . 1]" 1
124 1 23 SER H 1 30 CYS HA 5.500 . 5.500 5.592 5.556 5.669 0.169 10 0 "[ . 1]" 1
125 1 21 TYR QE 1 23 SER HA 5.500 . 7.500 2.988 2.629 3.414 . 0 0 "[ . 1]" 1
126 1 21 TYR QD 1 23 SER HA 3.500 . 5.500 3.287 3.123 3.421 . 0 0 "[ . 1]" 1
127 1 25 ARG H 1 30 CYS HA 5.000 . 5.000 3.377 2.740 5.247 0.247 9 0 "[ . 1]" 1
128 1 21 TYR QD 1 23 SER HB2 3.500 . 5.500 3.648 3.212 4.097 . 0 0 "[ . 1]" 1
129 1 21 TYR QD 1 23 SER HB3 5.500 . 7.500 5.045 4.708 5.384 . 0 0 "[ . 1]" 1
130 1 16 CYS HB3 1 17 CYS H 3.500 . 3.500 3.329 2.712 3.607 0.107 1 0 "[ . 1]" 1
131 1 13 TYR HB2 1 14 ASP H 3.500 . 3.500 2.733 2.054 3.594 0.094 7 0 "[ . 1]" 1
132 1 31 ILE HB 1 32 CYS H 3.500 . 3.500 1.962 1.926 2.028 . 0 0 "[ . 1]" 1
133 1 5 GLU HB3 1 6 ASN H 3.500 . 3.500 3.812 3.522 3.979 0.479 8 0 "[ . 1]" 1
134 1 5 GLU HA 1 6 ASN H 3.500 . 3.500 1.949 1.851 2.035 . 0 0 "[ . 1]" 1
135 1 5 GLU H 1 6 ASN H 5.500 . 5.500 4.462 4.422 4.526 . 0 0 "[ . 1]" 1
136 1 5 GLU HG3 1 6 ASN HD21 5.500 . 5.500 4.287 3.738 5.476 . 0 0 "[ . 1]" 1
137 1 5 GLU HG3 1 6 ASN HD22 5.500 . 5.500 4.921 3.655 5.587 0.087 6 0 "[ . 1]" 1
138 1 5 GLU HG2 1 6 ASN HD22 5.500 . 5.500 4.571 3.161 6.426 0.926 6 1 "[ .+ 1]" 1
139 1 20 PHE HA 1 21 TYR QD 5.500 . 7.500 3.983 3.591 4.273 . 0 0 "[ . 1]" 1
140 1 23 SER HA 1 24 CYS H 3.500 . 3.500 2.186 2.170 2.201 . 0 0 "[ . 1]" 1
141 1 5 GLU HG2 1 20 PHE HZ 5.000 . 5.000 4.949 4.701 5.043 0.043 7 0 "[ . 1]" 1
142 1 24 CYS H 1 25 ARG H 3.500 . 3.500 3.381 2.380 3.647 0.147 7 0 "[ . 1]" 1
143 1 25 ARG HA 1 26 GLN H 3.500 . 3.500 3.569 3.560 3.573 0.073 7 0 "[ . 1]" 1
144 1 20 PHE HB2 1 21 TYR H 3.500 . 3.500 3.687 3.560 3.764 0.264 5 0 "[ . 1]" 1
145 1 32 CYS HB3 1 33 ARG H 3.500 . 3.500 2.890 2.799 3.001 . 0 0 "[ . 1]" 1
146 1 11 ASP H 1 12 TRP H 3.500 . 3.500 3.570 3.236 3.878 0.378 4 0 "[ . 1]" 1
147 1 11 ASP HB2 1 12 TRP HD1 5.500 . 5.500 4.760 4.523 5.227 . 0 0 "[ . 1]" 1
148 1 11 ASP HB3 1 12 TRP HD1 3.500 . 3.500 3.482 2.926 3.659 0.159 8 0 "[ . 1]" 1
149 1 32 CYS HB2 1 33 ARG H 3.500 . 3.500 3.812 3.717 3.857 0.357 7 0 "[ . 1]" 1
150 1 5 GLU HB2 1 6 ASN H 3.500 . 3.500 3.727 3.661 3.877 0.377 3 0 "[ . 1]" 1
151 1 23 SER H 1 31 ILE H 5.500 . 5.500 3.875 3.769 4.031 . 0 0 "[ . 1]" 1
152 1 31 ILE MG 1 32 CYS H 3.500 . 4.500 3.114 3.009 3.290 . 0 0 "[ . 1]" 1
153 1 7 GLY HA2 1 8 HIS H 3.500 . 3.500 1.953 1.910 1.994 . 0 0 "[ . 1]" 1
154 1 8 HIS HD2 1 31 ILE MG 3.500 . 4.500 2.494 2.281 2.580 . 0 0 "[ . 1]" 1
155 1 8 HIS HD2 1 31 ILE MD 5.500 . 6.500 5.347 5.301 5.357 . 0 0 "[ . 1]" 1
156 1 12 TRP HB2 1 13 TYR H 3.500 . 3.500 2.773 2.236 3.606 0.106 9 0 "[ . 1]" 1
157 1 12 TRP HB3 1 13 TYR H 5.500 . 5.500 3.637 2.980 4.382 . 0 0 "[ . 1]" 1
158 1 5 GLU HB3 1 20 PHE HZ 5.000 . 5.000 3.743 3.375 4.689 . 0 0 "[ . 1]" 1
159 1 24 CYS QB 1 25 ARG H 5.500 . 6.500 3.483 2.181 3.876 . 0 0 "[ . 1]" 1
160 1 16 CYS HB2 1 17 CYS H 3.500 . 3.500 3.752 3.728 3.791 0.291 1 0 "[ . 1]" 1
161 1 20 PHE QD 1 21 TYR H 3.500 . 5.500 4.358 4.001 4.716 . 0 0 "[ . 1]" 1
162 1 31 ILE MD 1 32 CYS H 3.500 . 4.500 3.708 3.690 3.738 . 0 0 "[ . 1]" 1
163 1 31 ILE HG13 1 32 CYS H 3.500 . 3.500 3.671 3.649 3.703 0.203 6 0 "[ . 1]" 1
164 1 5 GLU HA 1 20 PHE QE 5.500 . 7.500 4.555 3.882 4.782 . 0 0 "[ . 1]" 1
165 1 10 ARG H 1 11 ASP H 3.500 . 3.500 3.536 2.783 3.873 0.373 2 0 "[ . 1]" 1
166 1 20 PHE QE 1 34 ASN H 5.500 . 7.500 4.664 3.515 5.340 . 0 0 "[ . 1]" 1
167 1 30 CYS H 1 31 ILE H 5.000 . 5.000 4.264 4.150 4.354 . 0 0 "[ . 1]" 1
168 1 13 TYR HB3 1 14 ASP H 5.000 . 5.000 3.126 2.051 4.184 . 0 0 "[ . 1]" 1
169 1 13 TYR HA 1 14 ASP H 5.000 . 5.000 3.225 1.834 3.656 . 0 0 "[ . 1]" 1
170 1 32 CYS H 1 33 ARG H 5.000 . 5.000 4.208 4.137 4.295 . 0 0 "[ . 1]" 1
171 1 13 TYR QD 1 14 ASP H 5.000 . 7.000 3.977 2.757 4.919 . 0 0 "[ . 1]" 1
172 1 4 PRO HA 1 17 CYS H 3.500 . 3.500 3.643 3.579 3.701 0.201 1 0 "[ . 1]" 1
173 1 3 VAL HB 1 16 CYS HA 2.500 . 2.500 2.172 2.077 2.271 . 0 0 "[ . 1]" 1
174 1 2 CYS HB3 1 17 CYS HA 2.500 . 2.500 2.729 2.628 2.804 0.304 2 0 "[ . 1]" 1
175 1 3 VAL MG1 1 7 GLY HA2 2.500 . 3.500 3.196 3.174 3.228 . 0 0 "[ . 1]" 1
176 1 27 PRO HB3 1 28 PRO HA 3.500 . 3.500 2.967 2.709 3.349 . 0 0 "[ . 1]" 1
177 1 20 PHE HA 1 34 ASN HA 3.500 . 3.500 2.528 2.281 3.309 . 0 0 "[ . 1]" 1
178 1 2 CYS HB2 1 17 CYS HA 3.500 . 3.500 2.415 1.907 3.056 . 0 0 "[ . 1]" 1
179 1 24 CYS HA 1 30 CYS HA 3.500 . 3.500 2.088 1.959 2.200 . 0 0 "[ . 1]" 1
180 1 24 CYS HA 1 30 CYS HB3 3.500 . 3.500 3.771 3.683 3.833 0.333 6 0 "[ . 1]" 1
181 1 24 CYS QB 1 30 CYS HA 3.500 . 4.500 4.002 3.955 4.033 . 0 0 "[ . 1]" 1
182 1 24 CYS HA 1 30 CYS HB2 5.000 . 5.000 2.898 2.756 3.154 . 0 0 "[ . 1]" 1
183 1 3 VAL MG1 1 7 GLY HA3 3.500 . 4.500 2.012 1.970 2.058 . 0 0 "[ . 1]" 1
184 1 8 HIS HA 1 31 ILE HA 3.500 . 3.500 2.255 2.127 2.359 . 0 0 "[ . 1]" 1
185 1 6 ASN HA 1 31 ILE HB 3.500 . 3.500 2.389 2.268 2.511 . 0 0 "[ . 1]" 1
186 1 3 VAL MG2 1 16 CYS HA 3.500 . 4.500 3.583 3.409 3.733 . 0 0 "[ . 1]" 1
187 1 3 VAL MG1 1 16 CYS HA 3.500 . 4.500 3.753 3.701 3.792 . 0 0 "[ . 1]" 1
188 1 27 PRO HA 1 28 PRO HA 3.500 . 3.500 2.390 2.324 2.505 . 0 0 "[ . 1]" 1
189 1 22 CYS HA 1 32 CYS HA 3.500 . 3.500 2.476 2.166 2.667 . 0 0 "[ . 1]" 1
190 1 3 VAL HA 1 4 PRO HD2 3.500 . 3.500 2.507 2.389 2.763 . 0 0 "[ . 1]" 1
191 1 3 VAL HA 1 4 PRO HD3 3.500 . 3.500 2.771 2.513 2.888 . 0 0 "[ . 1]" 1
192 1 4 PRO HA 1 17 CYS HB2 3.500 . 3.500 3.361 3.161 3.539 0.039 3 0 "[ . 1]" 1
193 1 4 PRO HA 1 17 CYS HB3 5.500 . 5.500 4.741 4.339 5.237 . 0 0 "[ . 1]" 1
194 1 6 ASN HA 1 31 ILE MD 3.500 . 4.500 2.693 2.535 2.895 . 0 0 "[ . 1]" 1
195 1 6 ASN HB2 1 31 ILE MD 5.000 . 6.000 4.492 4.063 4.918 . 0 0 "[ . 1]" 1
196 1 6 ASN HB3 1 31 ILE MD 5.000 . 6.000 3.941 3.610 4.879 . 0 0 "[ . 1]" 1
197 1 6 ASN HA 1 31 ILE MG 5.000 . 6.000 2.209 2.094 2.273 . 0 0 "[ . 1]" 1
198 1 6 ASN HB2 1 31 ILE MG 5.000 . 6.000 3.978 3.400 4.605 . 0 0 "[ . 1]" 1
199 1 6 ASN HB3 1 31 ILE MG 5.000 . 6.000 3.772 3.274 4.335 . 0 0 "[ . 1]" 1
200 1 6 ASN HA 1 31 ILE HA 5.000 . 5.000 4.511 4.216 4.607 . 0 0 "[ . 1]" 1
201 1 3 VAL MG2 1 9 CYS HB2 5.000 . 6.000 3.863 3.330 4.736 . 0 0 "[ . 1]" 1
202 1 3 VAL MG1 1 9 CYS HB2 4.000 . 5.000 4.144 3.607 4.831 . 0 0 "[ . 1]" 1
203 1 3 VAL MG2 1 9 CYS HB3 5.000 . 6.000 3.532 2.899 3.860 . 0 0 "[ . 1]" 1
204 1 3 VAL MG1 1 9 CYS HB3 5.000 . 6.000 2.942 2.390 3.564 . 0 0 "[ . 1]" 1
205 1 24 CYS QB 1 30 CYS HB2 4.000 . 5.000 3.208 2.936 3.578 . 0 0 "[ . 1]" 1
206 1 20 PHE HB3 1 32 CYS HB3 5.000 . 5.000 2.949 2.701 3.305 . 0 0 "[ . 1]" 1
207 1 20 PHE HB3 1 32 CYS HB2 5.000 . 5.000 4.460 3.981 4.909 . 0 0 "[ . 1]" 1
208 1 20 PHE HB2 1 32 CYS HB3 5.000 . 5.000 2.654 2.257 3.417 . 0 0 "[ . 1]" 1
209 1 20 PHE HB2 1 32 CYS HB2 5.000 . 5.000 4.297 3.918 5.007 0.007 3 0 "[ . 1]" 1
210 1 24 CYS QB 1 27 PRO QG 5.000 . 7.000 2.948 2.248 4.894 . 0 0 "[ . 1]" 1
211 1 24 CYS QB 1 27 PRO QD 5.000 . 7.000 3.526 2.801 4.415 . 0 0 "[ . 1]" 1
212 1 24 CYS QB 1 27 PRO HA 5.000 . 6.000 3.418 3.071 4.200 . 0 0 "[ . 1]" 1
213 1 24 CYS QB 1 27 PRO HB2 5.000 . 6.000 4.788 4.045 5.183 . 0 0 "[ . 1]" 1
214 1 3 VAL MG2 1 15 GLU HA 5.000 . 6.000 4.237 3.761 4.588 . 0 0 "[ . 1]" 1
215 1 3 VAL MG2 1 14 ASP HB2 5.000 . 6.000 3.382 2.169 4.382 . 0 0 "[ . 1]" 1
216 1 3 VAL MG2 1 14 ASP HB3 5.000 . 6.000 2.760 2.190 3.832 . 0 0 "[ . 1]" 1
217 1 3 VAL MG1 1 32 CYS HB2 5.000 . 6.000 3.617 3.382 3.775 . 0 0 "[ . 1]" 1
218 1 16 CYS H 1 16 CYS HB3 3.500 . 3.500 3.031 2.712 3.624 0.124 2 0 "[ . 1]" 1
219 1 16 CYS H 1 16 CYS HB2 2.500 . 2.500 2.536 2.387 2.593 0.093 9 0 "[ . 1]" 1
220 1 17 CYS H 1 17 CYS HB2 2.500 . 2.500 2.459 2.402 2.511 0.011 2 0 "[ . 1]" 1
221 1 17 CYS H 1 17 CYS HB3 3.500 . 3.500 3.698 3.610 3.751 0.251 1 0 "[ . 1]" 1
222 1 22 CYS H 1 22 CYS HB2 2.500 . 2.500 2.556 2.527 2.592 0.092 9 0 "[ . 1]" 1
223 1 22 CYS H 1 22 CYS HB3 2.500 . 2.500 2.520 2.435 2.688 0.188 5 0 "[ . 1]" 1
224 1 2 CYS H 1 2 CYS HB2 3.500 . 3.500 3.265 2.857 3.614 0.114 3 0 "[ . 1]" 1
225 1 2 CYS H 1 2 CYS HB3 3.500 . 3.500 3.082 2.346 3.687 0.187 3 0 "[ . 1]" 1
226 1 30 CYS H 1 30 CYS HB2 3.500 . 3.500 3.065 2.637 3.339 . 0 0 "[ . 1]" 1
227 1 30 CYS H 1 30 CYS HB3 3.500 . 3.500 3.217 3.011 3.433 . 0 0 "[ . 1]" 1
228 1 32 CYS H 1 32 CYS HB3 3.500 . 3.500 3.426 3.386 3.497 . 0 0 "[ . 1]" 1
229 1 32 CYS H 1 32 CYS HB2 3.000 . 3.000 2.139 2.075 2.306 . 0 0 "[ . 1]" 1
230 1 9 CYS H 1 9 CYS HB2 3.500 . 3.500 3.773 3.730 3.835 0.335 5 0 "[ . 1]" 1
231 1 9 CYS H 1 9 CYS HB3 3.500 . 3.500 3.052 2.838 3.303 . 0 0 "[ . 1]" 1
232 1 11 ASP H 1 11 ASP HB2 3.500 . 3.500 2.496 2.358 2.709 . 0 0 "[ . 1]" 1
233 1 11 ASP H 1 11 ASP HB3 3.500 . 3.500 3.101 2.612 3.671 0.171 5 0 "[ . 1]" 1
234 1 14 ASP H 1 14 ASP HB2 3.500 . 3.500 2.759 2.536 3.108 . 0 0 "[ . 1]" 1
235 1 5 GLU H 1 5 GLU HB2 2.500 . 2.500 2.472 2.099 2.631 0.131 7 0 "[ . 1]" 1
236 1 5 GLU H 1 5 GLU HB3 2.500 . 2.500 2.311 2.084 2.766 0.266 3 0 "[ . 1]" 1
237 1 5 GLU H 1 5 GLU HG2 3.500 . 3.500 3.925 3.833 3.986 0.486 5 0 "[ . 1]" 1
238 1 5 GLU H 1 5 GLU HG3 5.500 . 5.500 4.473 4.280 4.556 . 0 0 "[ . 1]" 1
239 1 6 ASN H 1 6 ASN HA 2.500 . 2.500 2.362 2.259 2.469 . 0 0 "[ . 1]" 1
240 1 6 ASN H 1 6 ASN HB3 3.500 . 3.500 3.554 3.086 3.915 0.415 8 0 "[ . 1]" 1
241 1 6 ASN HB2 1 6 ASN HD21 3.500 . 3.500 2.749 2.223 3.350 . 0 0 "[ . 1]" 1
242 1 6 ASN HB3 1 6 ASN HD21 3.500 . 3.500 2.760 2.118 3.462 . 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 15
_Distance_constraint_stats_list.Viol_count 69
_Distance_constraint_stats_list.Viol_total 43.415
_Distance_constraint_stats_list.Viol_max 0.161
_Distance_constraint_stats_list.Viol_rms 0.0436
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0289
_Distance_constraint_stats_list.Viol_average_violations_only 0.0629
_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 3 VAL 0.913 0.100 6 0 "[ . 1]"
1 4 PRO 0.069 0.022 2 0 "[ . 1]"
1 6 ASN 0.737 0.107 6 0 "[ . 1]"
1 7 GLY 0.946 0.111 10 0 "[ . 1]"
1 8 HIS 0.000 0.000 . 0 "[ . 1]"
1 9 CYS 1.396 0.161 9 0 "[ . 1]"
1 15 GLU 0.665 0.100 6 0 "[ . 1]"
1 17 CYS 0.492 0.071 1 0 "[ . 1]"
1 20 PHE 0.244 0.043 9 0 "[ . 1]"
1 21 TYR 0.055 0.053 3 0 "[ . 1]"
1 23 SER 0.007 0.007 6 0 "[ . 1]"
1 26 GLN 0.042 0.021 9 0 "[ . 1]"
1 29 LYS 0.042 0.021 9 0 "[ . 1]"
1 30 CYS 1.396 0.161 9 0 "[ . 1]"
1 31 ILE 0.007 0.007 6 0 "[ . 1]"
1 32 CYS 1.614 0.111 10 0 "[ . 1]"
1 33 ARG 0.055 0.053 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 21 TYR H 1 33 ARG O . . 2.350 2.017 1.911 2.084 . 0 0 "[ . 1]" 2
2 1 23 SER H 1 31 ILE O . . 2.350 2.182 2.113 2.246 . 0 0 "[ . 1]" 2
3 1 17 CYS O 1 20 PHE H . . 2.350 2.374 2.352 2.393 0.043 9 0 "[ . 1]" 2
4 1 3 VAL O 1 17 CYS H . . 2.350 2.353 2.154 2.421 0.071 1 0 "[ . 1]" 2
5 1 7 GLY O 1 32 CYS H . . 2.350 2.438 2.410 2.461 0.111 10 0 "[ . 1]" 2
6 1 23 SER O 1 31 ILE H . . 2.350 2.222 2.100 2.357 0.007 6 0 "[ . 1]" 2
7 1 21 TYR O 1 33 ARG H . . 2.350 2.276 2.126 2.403 0.053 3 0 "[ . 1]" 2
8 1 26 GLN O 1 29 LYS H . . 2.350 2.302 2.190 2.371 0.021 9 0 "[ . 1]" 2
9 1 9 CYS H 1 30 CYS O . . 2.350 2.490 2.465 2.511 0.161 9 0 "[ . 1]" 2
10 1 6 ASN H 1 32 CYS O . . 2.350 2.424 2.385 2.457 0.107 6 0 "[ . 1]" 2
11 1 3 VAL H 1 15 GLU O . . 2.350 2.416 2.379 2.450 0.100 6 0 "[ . 1]" 2
12 1 4 PRO O 1 7 GLY H . . 2.350 2.300 2.191 2.372 0.022 2 0 "[ . 1]" 2
13 1 3 VAL MG2 1 7 GLY HA2 . 3.500 100.000 5.388 5.292 5.507 . 0 0 "[ . 1]" 2
14 1 3 VAL MG2 1 7 GLY HA3 . 3.500 100.000 4.416 4.276 4.554 . 0 0 "[ . 1]" 2
15 1 8 HIS H 1 31 ILE HA . 3.500 100.000 4.541 4.452 4.608 . 0 0 "[ . 1]" 2
stop_
save_
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