NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
601517 |
5ion   |
30032 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ion
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 195
_Distance_constraint_stats_list.Viol_count 579
_Distance_constraint_stats_list.Viol_total 1337.734
_Distance_constraint_stats_list.Viol_max 0.716
_Distance_constraint_stats_list.Viol_rms 0.0574
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0172
_Distance_constraint_stats_list.Viol_average_violations_only 0.1155
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 TYR 4.525 0.389 11 0 "[ . 1 . 2]"
1 5 ALA 3.702 0.716 2 3 "[ + . *1 . -2]"
1 6 CYS 1.636 0.136 10 0 "[ . 1 . 2]"
1 7 ASP 0.838 0.128 4 0 "[ . 1 . 2]"
1 9 CYS 8.096 0.296 9 0 "[ . 1 . 2]"
1 10 GLY 3.937 0.296 9 0 "[ . 1 . 2]"
1 11 ASP 3.176 0.490 2 0 "[ . 1 . 2]"
1 12 LYS 6.262 0.716 2 3 "[ + . *1 . -2]"
1 13 PHE 0.285 0.073 10 0 "[ . 1 . 2]"
1 14 LEU 0.017 0.017 20 0 "[ . 1 . 2]"
1 15 ASP 0.017 0.017 20 0 "[ . 1 . 2]"
1 16 ALA 7.621 0.697 6 5 "[* .+ 1- *. * 2]"
1 17 ASN 7.673 0.697 6 5 "[* .+ 1- *. * 2]"
1 18 SER 1.664 0.169 4 0 "[ . 1 . 2]"
1 19 LEU 8.723 0.389 11 0 "[ . 1 . 2]"
1 20 ALA 7.982 0.309 17 0 "[ . 1 . 2]"
1 21 GLN 7.719 0.280 7 0 "[ . 1 . 2]"
1 22 HIS 11.206 0.490 2 0 "[ . 1 . 2]"
1 23 VAL 10.482 0.203 14 0 "[ . 1 . 2]"
1 24 ARG 6.960 0.305 14 0 "[ . 1 . 2]"
1 25 ILE 15.455 0.305 14 0 "[ . 1 . 2]"
1 26 HIS 9.265 0.231 14 0 "[ . 1 . 2]"
1 27 THR 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 19 LEU HB3 1 22 HIS H 3.500 . 4.200 4.317 4.254 4.397 0.197 7 0 "[ . 1 . 2]" 1
2 1 4 TYR QD 1 16 ALA HA 3.100 . 3.700 2.752 1.976 3.081 . 0 0 "[ . 1 . 2]" 1
3 1 18 SER HA 1 19 LEU H 3.700 . 4.400 3.422 3.362 3.495 . 0 0 "[ . 1 . 2]" 1
4 1 21 GLN QG 1 22 HIS H 3.900 . 4.000 2.505 2.380 2.961 . 0 0 "[ . 1 . 2]" 1
5 1 26 HIS H 1 26 HIS QB 3.200 . 3.800 2.325 2.257 2.394 . 0 0 "[ . 1 . 2]" 1
6 1 4 TYR QB 1 13 PHE QE 3.600 . 4.300 3.456 3.257 3.818 . 0 0 "[ . 1 . 2]" 1
7 1 18 SER QB 1 22 HIS H 3.400 . 4.100 3.383 3.356 3.416 . 0 0 "[ . 1 . 2]" 1
8 1 6 CYS HB3 1 10 GLY H 4.000 . 4.100 3.130 2.837 3.398 . 0 0 "[ . 1 . 2]" 1
9 1 26 HIS QB 1 26 HIS HD2 2.900 . 3.500 2.622 2.594 2.646 . 0 0 "[ . 1 . 2]" 1
10 1 24 ARG H 1 24 ARG QG 3.800 . 4.100 2.353 2.246 2.488 . 0 0 "[ . 1 . 2]" 1
11 1 4 TYR QD 1 16 ALA MB 4.000 . 4.200 2.924 2.201 3.593 . 0 0 "[ . 1 . 2]" 1
12 1 13 PHE HB3 1 18 SER QB 3.300 . 4.000 3.433 3.064 4.054 0.054 5 0 "[ . 1 . 2]" 1
13 1 13 PHE QE 1 22 HIS HB2 3.800 . 4.600 3.449 3.252 3.790 . 0 0 "[ . 1 . 2]" 1
14 1 14 LEU H 1 15 ASP H 3.400 . 4.000 2.280 1.783 2.784 0.017 20 0 "[ . 1 . 2]" 1
15 1 5 ALA MB 1 12 LYS HA 3.700 . 4.400 3.016 2.348 3.638 . 0 0 "[ . 1 . 2]" 1
16 1 12 LYS HA 1 12 LYS QD 3.400 . 4.100 2.692 2.034 3.749 . 0 0 "[ . 1 . 2]" 1
17 1 5 ALA HA 1 12 LYS QD 4.100 . 4.900 3.741 2.647 4.837 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU HA 1 3 LEU HG 3.400 . 4.100 3.109 2.454 3.702 . 0 0 "[ . 1 . 2]" 1
19 1 6 CYS HA 1 19 LEU QD 3.700 . 4.200 2.476 2.169 2.741 . 0 0 "[ . 1 . 2]" 1
20 1 24 ARG HB3 1 24 ARG QD 3.600 . 4.300 2.558 2.290 3.065 . 0 0 "[ . 1 . 2]" 1
21 1 24 ARG HB2 1 24 ARG QD 3.400 . 4.100 2.700 2.350 3.491 . 0 0 "[ . 1 . 2]" 1
22 1 13 PHE HA 1 13 PHE QD 3.400 . 4.100 2.928 2.522 3.080 . 0 0 "[ . 1 . 2]" 1
23 1 12 LYS HA 1 13 PHE QD 3.700 . 4.400 3.865 3.549 4.428 0.028 10 0 "[ . 1 . 2]" 1
24 1 5 ALA HA 1 13 PHE QD 3.900 . 4.700 3.705 3.020 4.201 . 0 0 "[ . 1 . 2]" 1
25 1 25 ILE H 1 26 HIS H 3.300 . 3.800 2.693 2.624 2.768 . 0 0 "[ . 1 . 2]" 1
26 1 19 LEU HA 1 19 LEU QD 3.100 . 3.700 2.080 1.956 2.468 . 0 0 "[ . 1 . 2]" 1
27 1 23 VAL H 1 24 ARG H 3.200 . 3.700 2.510 2.477 2.546 . 0 0 "[ . 1 . 2]" 1
28 1 25 ILE H 1 25 ILE MG 3.700 . 4.100 1.943 1.855 2.048 . 0 0 "[ . 1 . 2]" 1
29 1 24 ARG H 1 24 ARG HB3 3.400 . 4.100 3.614 3.594 3.632 . 0 0 "[ . 1 . 2]" 1
30 1 13 PHE QD 1 19 LEU HG 3.700 . 4.200 3.650 2.312 4.273 0.073 10 0 "[ . 1 . 2]" 1
31 1 17 ASN HA 1 17 ASN HB2 2.900 . 3.500 2.448 2.374 2.594 . 0 0 "[ . 1 . 2]" 1
32 1 22 HIS H 1 23 VAL H 3.300 . 3.800 2.525 2.473 2.594 . 0 0 "[ . 1 . 2]" 1
33 1 16 ALA H 1 17 ASN HB2 3.600 . 4.300 4.268 3.923 4.430 0.130 12 0 "[ . 1 . 2]" 1
34 1 4 TYR HA 1 5 ALA H 3.100 . 3.700 2.262 2.111 2.566 . 0 0 "[ . 1 . 2]" 1
35 1 15 ASP HB2 1 16 ALA H 3.900 . 4.300 3.768 2.298 4.173 . 0 0 "[ . 1 . 2]" 1
36 1 24 ARG HA 1 24 ARG HB3 2.800 . 3.400 2.476 2.461 2.512 . 0 0 "[ . 1 . 2]" 1
37 1 21 GLN H 1 22 HIS H 3.100 . 3.700 2.490 2.425 2.574 . 0 0 "[ . 1 . 2]" 1
38 1 13 PHE HB3 1 13 PHE QD 3.100 . 3.600 2.371 2.299 2.537 . 0 0 "[ . 1 . 2]" 1
39 1 20 ALA HA 1 23 VAL MG2 3.000 . 3.600 1.795 1.774 1.838 0.026 15 0 "[ . 1 . 2]" 1
40 1 17 ASN HA 1 20 ALA MB 3.100 . 3.500 3.270 2.804 3.530 0.030 14 0 "[ . 1 . 2]" 1
41 1 20 ALA HA 1 23 VAL MG1 3.800 . 4.200 4.305 4.232 4.369 0.169 17 0 "[ . 1 . 2]" 1
42 1 23 VAL H 1 23 VAL MG2 2.900 . 3.500 1.768 1.759 1.778 0.041 2 0 "[ . 1 . 2]" 1
43 1 10 GLY HA3 1 11 ASP H 3.900 . 4.700 3.539 3.467 3.588 . 0 0 "[ . 1 . 2]" 1
44 1 23 VAL HA 1 26 HIS HD2 2.800 . 3.400 1.790 1.732 1.976 0.068 6 0 "[ . 1 . 2]" 1
45 1 18 SER HA 1 21 GLN HG2 3.200 . 3.800 1.973 1.814 2.719 . 0 0 "[ . 1 . 2]" 1
46 1 18 SER HA 1 21 GLN HG3 . . 3.400 3.480 3.425 3.569 0.169 4 0 "[ . 1 . 2]" 1
47 1 21 GLN HA 1 22 HIS H 3.400 . 4.100 3.443 3.423 3.483 . 0 0 "[ . 1 . 2]" 1
48 1 6 CYS HB2 1 13 PHE QE 3.400 . 3.700 2.975 2.131 3.609 . 0 0 "[ . 1 . 2]" 1
49 1 6 CYS HB2 1 22 HIS HD2 2.600 . 3.100 2.220 1.811 2.396 . 0 0 "[ . 1 . 2]" 1
50 1 22 HIS HB3 1 22 HIS HD2 3.300 . 4.000 2.730 2.710 2.766 . 0 0 "[ . 1 . 2]" 1
51 1 24 ARG H 1 24 ARG QD 3.800 . 4.600 3.929 3.409 4.425 . 0 0 "[ . 1 . 2]" 1
52 1 22 HIS HD2 1 25 ILE HG12 3.900 . 4.700 4.754 4.474 4.798 0.098 16 0 "[ . 1 . 2]" 1
53 1 11 ASP HB3 1 12 LYS H 3.400 . 4.100 3.560 2.437 4.001 . 0 0 "[ . 1 . 2]" 1
54 1 13 PHE H 1 13 PHE HB2 3.700 . 4.400 2.426 2.340 2.501 . 0 0 "[ . 1 . 2]" 1
55 1 23 VAL HA 1 26 HIS H 4.000 . 4.800 3.418 3.121 3.818 . 0 0 "[ . 1 . 2]" 1
56 1 25 ILE H 1 25 ILE MD 3.900 . 4.700 3.982 3.930 4.108 . 0 0 "[ . 1 . 2]" 1
57 1 16 ALA HA 1 19 LEU HB3 3.300 . 4.000 2.527 2.150 3.072 . 0 0 "[ . 1 . 2]" 1
58 1 18 SER H 1 18 SER QB 3.200 . 3.800 2.495 2.264 2.690 . 0 0 "[ . 1 . 2]" 1
59 1 22 HIS H 1 22 HIS HB2 3.000 . 3.600 2.792 2.729 2.866 . 0 0 "[ . 1 . 2]" 1
60 1 22 HIS HD2 1 23 VAL MG2 2.900 . 3.500 3.519 3.279 3.594 0.094 10 0 "[ . 1 . 2]" 1
61 1 5 ALA HA 1 6 CYS H 3.100 . 3.700 2.126 2.074 2.223 . 0 0 "[ . 1 . 2]" 1
62 1 10 GLY H 1 11 ASP H 3.600 . 4.200 2.478 2.201 2.961 . 0 0 "[ . 1 . 2]" 1
63 1 11 ASP HB3 1 13 PHE QE . . 4.000 2.384 1.818 3.114 . 0 0 "[ . 1 . 2]" 1
64 1 13 PHE QD 1 18 SER QB 3.400 . 3.800 2.843 2.320 3.807 0.007 10 0 "[ . 1 . 2]" 1
65 1 25 ILE HG13 1 26 HIS HE1 4.000 . 4.800 4.598 4.437 4.823 0.023 19 0 "[ . 1 . 2]" 1
66 1 23 VAL MG1 1 24 ARG H 3.800 . 4.600 4.355 4.310 4.382 . 0 0 "[ . 1 . 2]" 1
67 1 6 CYS HA 1 22 HIS HD2 3.500 . 4.100 4.150 3.664 4.236 0.136 10 0 "[ . 1 . 2]" 1
68 1 19 LEU HG 1 20 ALA H 3.800 . 4.300 4.433 3.381 4.609 0.309 17 0 "[ . 1 . 2]" 1
69 1 6 CYS HB3 1 19 LEU QD 4.000 . 4.700 3.412 3.183 3.959 . 0 0 "[ . 1 . 2]" 1
70 1 13 PHE QE 1 22 HIS HB3 4.000 . 4.000 3.480 2.924 3.916 . 0 0 "[ . 1 . 2]" 1
71 1 25 ILE HA 1 25 ILE HG13 2.900 . 3.500 3.605 3.560 3.637 0.137 5 0 "[ . 1 . 2]" 1
72 1 23 VAL MG2 1 26 HIS HD2 3.400 . 4.100 4.206 4.106 4.268 0.168 19 0 "[ . 1 . 2]" 1
73 1 25 ILE H 1 25 ILE HG13 3.200 . 3.700 3.566 3.440 3.724 0.024 19 0 "[ . 1 . 2]" 1
74 1 6 CYS HB3 1 11 ASP H 3.400 . 4.100 2.430 1.939 2.707 . 0 0 "[ . 1 . 2]" 1
75 1 13 PHE HZ 1 22 HIS HB2 4.000 . 4.600 3.109 2.690 3.748 . 0 0 "[ . 1 . 2]" 1
76 1 4 TYR H 1 4 TYR QB 3.600 . 3.800 2.496 2.292 2.696 . 0 0 "[ . 1 . 2]" 1
77 1 15 ASP H 1 15 ASP HB3 3.900 . 4.600 3.187 2.493 3.770 . 0 0 "[ . 1 . 2]" 1
78 1 19 LEU HA 1 20 ALA H 3.900 . 4.700 3.545 3.505 3.558 . 0 0 "[ . 1 . 2]" 1
79 1 26 HIS HB3 1 26 HIS HD2 3.500 . 4.200 3.704 3.586 3.756 . 0 0 "[ . 1 . 2]" 1
80 1 13 PHE QE 1 18 SER QB 3.900 . 4.700 3.392 2.710 4.633 . 0 0 "[ . 1 . 2]" 1
81 1 22 HIS HD2 1 23 VAL HA 3.200 . 3.800 3.520 3.304 3.603 . 0 0 "[ . 1 . 2]" 1
82 1 22 HIS HB2 1 23 VAL H 3.700 . 4.400 4.020 3.960 4.077 . 0 0 "[ . 1 . 2]" 1
83 1 11 ASP HB3 1 13 PHE HZ 4.100 . 4.300 3.573 3.066 4.023 . 0 0 "[ . 1 . 2]" 1
84 1 13 PHE HB2 1 13 PHE QD 3.200 . 3.500 2.399 2.269 2.489 . 0 0 "[ . 1 . 2]" 1
85 1 25 ILE H 1 25 ILE HG12 3.800 . 4.200 2.604 2.499 2.831 . 0 0 "[ . 1 . 2]" 1
86 1 19 LEU HA 1 22 HIS H 3.600 . 4.300 3.475 3.240 3.673 . 0 0 "[ . 1 . 2]" 1
87 1 23 VAL HA 1 23 VAL MG1 3.000 . 3.600 2.131 2.116 2.148 . 0 0 "[ . 1 . 2]" 1
88 1 11 ASP H 1 11 ASP HB3 3.600 . 4.300 3.646 2.919 3.906 . 0 0 "[ . 1 . 2]" 1
89 1 4 TYR QB 1 13 PHE QD 4.000 . 4.800 4.303 3.611 4.604 . 0 0 "[ . 1 . 2]" 1
90 1 19 LEU HA 1 19 LEU HG 3.200 . 3.800 3.480 2.549 3.697 . 0 0 "[ . 1 . 2]" 1
91 1 23 VAL HA 1 24 ARG H 3.900 . 4.700 3.421 3.389 3.444 . 0 0 "[ . 1 . 2]" 1
92 1 18 SER H 1 19 LEU H 3.300 . 4.000 2.506 2.393 2.640 . 0 0 "[ . 1 . 2]" 1
93 1 20 ALA MB 1 21 GLN H 3.100 . 3.700 2.599 2.506 2.691 . 0 0 "[ . 1 . 2]" 1
94 1 22 HIS HD2 1 23 VAL H 3.600 . 4.300 3.518 3.351 3.660 . 0 0 "[ . 1 . 2]" 1
95 1 25 ILE MD 1 26 HIS HE1 3.400 . 4.100 4.160 4.109 4.232 0.132 19 0 "[ . 1 . 2]" 1
96 1 23 VAL MG2 1 24 ARG H 3.400 . 4.100 2.919 2.797 3.098 . 0 0 "[ . 1 . 2]" 1
97 1 19 LEU HB2 1 20 ALA H 3.800 . 4.600 3.549 3.137 3.800 . 0 0 "[ . 1 . 2]" 1
98 1 22 HIS HA 1 22 HIS HB2 3.000 . 3.600 2.380 2.364 2.396 . 0 0 "[ . 1 . 2]" 1
99 1 9 CYS HB2 1 26 HIS HE1 3.300 . 4.000 3.949 3.244 4.142 0.142 2 0 "[ . 1 . 2]" 1
100 1 11 ASP HB2 1 22 HIS HE1 3.700 . 4.400 4.540 4.223 4.890 0.490 2 0 "[ . 1 . 2]" 1
101 1 13 PHE QD 1 19 LEU HA 3.500 . 4.200 3.208 2.678 3.639 . 0 0 "[ . 1 . 2]" 1
102 1 22 HIS HE1 1 25 ILE HG13 3.800 . 4.600 4.695 4.660 4.748 0.148 20 0 "[ . 1 . 2]" 1
103 1 18 SER QB 1 19 LEU H 3.400 . 4.100 2.922 2.716 3.250 . 0 0 "[ . 1 . 2]" 1
104 1 24 ARG HA 1 25 ILE H 3.800 . 4.600 3.588 3.569 3.608 . 0 0 "[ . 1 . 2]" 1
105 1 24 ARG HA 1 24 ARG HB2 3.000 . 3.600 3.017 3.012 3.027 . 0 0 "[ . 1 . 2]" 1
106 1 21 GLN HA 1 24 ARG H 3.800 . 4.600 3.234 3.106 3.403 . 0 0 "[ . 1 . 2]" 1
107 1 23 VAL HB 1 24 ARG H 3.900 . 4.700 3.475 3.335 3.577 . 0 0 "[ . 1 . 2]" 1
108 1 12 LYS HB2 1 12 LYS QE 3.400 . 4.100 3.901 1.925 4.555 0.455 1 0 "[ . 1 . 2]" 1
109 1 19 LEU HB3 1 19 LEU HG 2.700 . 3.200 2.648 2.545 2.999 . 0 0 "[ . 1 . 2]" 1
110 1 23 VAL H 1 23 VAL MG1 3.100 . 3.700 3.310 3.220 3.423 . 0 0 "[ . 1 . 2]" 1
111 1 23 VAL HA 1 23 VAL MG2 3.200 . 3.800 2.991 2.906 3.036 . 0 0 "[ . 1 . 2]" 1
112 1 20 ALA HA 1 23 VAL H 3.800 . 4.600 3.308 3.245 3.426 . 0 0 "[ . 1 . 2]" 1
113 1 22 HIS H 1 22 HIS HB3 3.000 . 3.600 2.332 2.303 2.372 . 0 0 "[ . 1 . 2]" 1
114 1 20 ALA H 1 20 ALA MB 2.700 . 3.200 2.233 2.222 2.243 . 0 0 "[ . 1 . 2]" 1
115 1 11 ASP HA 1 12 LYS H 2.700 . 3.200 2.204 2.157 2.436 . 0 0 "[ . 1 . 2]" 1
116 1 19 LEU HB3 1 20 ALA H 3.200 . 3.800 2.128 1.876 2.392 . 0 0 "[ . 1 . 2]" 1
117 1 21 GLN H 1 21 GLN QB 3.300 . 4.000 2.342 1.995 2.422 . 0 0 "[ . 1 . 2]" 1
118 1 4 TYR QB 1 19 LEU QD . . 3.600 2.339 1.711 2.723 0.089 10 0 "[ . 1 . 2]" 1
119 1 6 CYS HB2 1 19 LEU QD 3.300 . 4.000 2.165 1.908 2.634 . 0 0 "[ . 1 . 2]" 1
120 1 19 LEU QD 1 22 HIS HB3 3.900 . 4.300 2.808 2.580 3.329 . 0 0 "[ . 1 . 2]" 1
121 1 6 CYS HB2 1 11 ASP H 3.900 . 4.700 4.076 3.653 4.190 . 0 0 "[ . 1 . 2]" 1
122 1 22 HIS HD2 1 23 VAL MG1 2.900 . 3.500 3.330 3.100 3.555 0.055 19 0 "[ . 1 . 2]" 1
123 1 11 ASP HB2 1 12 LYS H 4.100 . 4.900 4.169 3.460 4.394 . 0 0 "[ . 1 . 2]" 1
124 1 25 ILE HB 1 25 ILE HG13 3.000 . 3.400 2.521 2.498 2.548 . 0 0 "[ . 1 . 2]" 1
125 1 6 CYS H 1 6 CYS HB2 3.300 . 4.000 2.628 2.488 2.899 . 0 0 "[ . 1 . 2]" 1
126 1 9 CYS H 1 10 GLY HA3 3.800 . 4.600 4.742 3.978 4.896 0.296 9 0 "[ . 1 . 2]" 1
127 1 11 ASP H 1 11 ASP HB2 3.100 . 3.700 2.723 2.558 2.961 . 0 0 "[ . 1 . 2]" 1
128 1 4 TYR H 1 4 TYR QD 3.800 . 4.600 3.354 2.673 4.306 . 0 0 "[ . 1 . 2]" 1
129 1 11 ASP HB2 1 13 PHE HZ 4.400 . 5.300 4.318 3.739 4.855 . 0 0 "[ . 1 . 2]" 1
130 1 25 ILE HA 1 25 ILE HB 2.800 . 3.400 2.360 2.330 2.381 . 0 0 "[ . 1 . 2]" 1
131 1 23 VAL MG1 1 26 HIS HD2 3.900 . 4.000 2.858 2.500 3.070 . 0 0 "[ . 1 . 2]" 1
132 1 4 TYR QE 1 16 ALA MB 3.700 . 4.000 2.596 1.793 3.402 0.007 5 0 "[ . 1 . 2]" 1
133 1 12 LYS H 1 12 LYS QD 3.000 . 3.600 2.737 1.742 3.513 0.058 7 0 "[ . 1 . 2]" 1
134 1 11 ASP HB2 1 13 PHE QE 4.000 . 4.200 2.327 1.985 3.575 . 0 0 "[ . 1 . 2]" 1
135 1 16 ALA H 1 16 ALA MB 3.200 . 3.500 2.326 2.308 2.340 . 0 0 "[ . 1 . 2]" 1
136 1 24 ARG HA 1 24 ARG QG 3.200 . 3.800 2.507 2.350 2.986 . 0 0 "[ . 1 . 2]" 1
137 1 9 CYS H 1 9 CYS HB2 3.600 . 4.300 3.335 3.215 4.097 . 0 0 "[ . 1 . 2]" 1
138 1 20 ALA HA 1 23 VAL HB 3.300 . 4.000 4.103 4.020 4.159 0.159 20 0 "[ . 1 . 2]" 1
139 1 26 HIS H 1 27 THR H 3.700 . 4.400 2.519 2.281 2.742 . 0 0 "[ . 1 . 2]" 1
140 1 24 ARG HB3 1 25 ILE HA 3.600 . 4.300 4.298 4.151 4.364 0.064 13 0 "[ . 1 . 2]" 1
141 1 6 CYS HB3 1 22 HIS HD2 3.800 . 4.600 3.110 2.968 3.243 . 0 0 "[ . 1 . 2]" 1
142 1 19 LEU HB2 1 19 LEU QD 2.800 . 3.200 2.446 2.129 2.521 . 0 0 "[ . 1 . 2]" 1
143 1 17 ASN H 1 17 ASN HB3 3.600 . 4.300 2.453 2.318 2.722 . 0 0 "[ . 1 . 2]" 1
144 1 9 CYS HA 1 9 CYS HB2 3.000 . 3.600 2.765 2.226 2.878 . 0 0 "[ . 1 . 2]" 1
145 1 13 PHE QD 1 19 LEU QD 3.000 . 3.600 2.025 1.766 3.300 0.034 14 0 "[ . 1 . 2]" 1
146 1 25 ILE H 1 25 ILE HB 3.300 . 3.700 3.673 3.659 3.689 . 0 0 "[ . 1 . 2]" 1
147 1 25 ILE HB 1 25 ILE MD 3.100 . 3.700 2.363 2.335 2.386 . 0 0 "[ . 1 . 2]" 1
148 1 19 LEU QD 1 23 VAL MG1 3.000 . 3.500 3.221 3.078 3.470 . 0 0 "[ . 1 . 2]" 1
149 1 24 ARG H 1 24 ARG HB2 2.800 . 3.400 2.472 2.400 2.535 . 0 0 "[ . 1 . 2]" 1
150 1 5 ALA H 1 19 LEU QD 4.000 . 4.800 3.347 2.233 3.795 . 0 0 "[ . 1 . 2]" 1
151 1 21 GLN HA 1 21 GLN QG 2.800 . 3.400 3.288 3.200 3.313 . 0 0 "[ . 1 . 2]" 1
152 1 5 ALA HA 1 19 LEU QD 3.900 . 4.700 3.305 3.071 3.966 . 0 0 "[ . 1 . 2]" 1
153 1 5 ALA HA 1 12 LYS HB2 4.300 . 5.200 5.129 3.710 5.916 0.716 2 3 "[ + . *1 . -2]" 1
154 1 18 SER HA 1 21 GLN H 3.500 . 4.000 3.625 3.313 3.866 . 0 0 "[ . 1 . 2]" 1
155 1 19 LEU HB3 1 19 LEU QD 3.000 . 3.600 2.181 2.119 2.234 . 0 0 "[ . 1 . 2]" 1
156 1 23 VAL HB 1 26 HIS HD2 3.700 . 4.400 4.500 4.406 4.603 0.203 14 0 "[ . 1 . 2]" 1
157 1 20 ALA MB 1 21 GLN HA 3.600 . 4.300 3.882 3.832 3.947 . 0 0 "[ . 1 . 2]" 1
158 1 15 ASP H 1 15 ASP HB2 3.600 . 4.100 3.009 2.415 3.993 . 0 0 "[ . 1 . 2]" 1
159 1 21 GLN H 1 21 GLN QG 2.900 . 3.500 2.579 2.367 3.586 0.086 16 0 "[ . 1 . 2]" 1
160 1 2 ILE HG13 1 2 ILE MG 3.200 . 3.800 2.826 2.340 3.216 . 0 0 "[ . 1 . 2]" 1
161 1 6 CYS H 1 6 CYS HB3 3.200 . 3.800 2.495 2.306 2.623 . 0 0 "[ . 1 . 2]" 1
162 1 23 VAL HA 1 23 VAL HB 3.000 . 3.600 2.811 2.770 2.868 . 0 0 "[ . 1 . 2]" 1
163 1 13 PHE H 1 13 PHE QD 3.300 . 4.000 2.679 2.381 3.066 . 0 0 "[ . 1 . 2]" 1
164 1 21 GLN HA 1 24 ARG QD 3.400 . 4.100 2.408 1.785 4.147 0.047 14 0 "[ . 1 . 2]" 1
165 1 7 ASP HA 1 9 CYS H 3.400 . 3.800 3.782 3.148 3.928 0.128 4 0 "[ . 1 . 2]" 1
166 1 23 VAL HA 1 25 ILE H 4.000 . 4.700 4.319 4.187 4.530 . 0 0 "[ . 1 . 2]" 1
167 1 24 ARG H 1 25 ILE H 3.200 . 3.800 2.565 2.443 2.654 . 0 0 "[ . 1 . 2]" 1
168 1 16 ALA HA 1 20 ALA H 4.000 . 4.800 3.738 3.283 4.125 . 0 0 "[ . 1 . 2]" 1
169 1 22 HIS HB3 1 23 VAL H 3.500 . 4.000 2.696 2.600 2.775 . 0 0 "[ . 1 . 2]" 1
170 1 9 CYS HB3 1 10 GLY H 3.900 . 4.700 4.132 2.967 4.387 . 0 0 "[ . 1 . 2]" 1
171 1 15 ASP HB3 1 16 ALA H 3.700 . 4.400 3.376 2.574 3.920 . 0 0 "[ . 1 . 2]" 1
172 1 19 LEU H 1 19 LEU HB2 3.800 . 4.600 2.502 2.222 2.662 . 0 0 "[ . 1 . 2]" 1
173 1 19 LEU H 1 20 ALA H 3.200 . 3.800 2.697 2.586 2.905 . 0 0 "[ . 1 . 2]" 1
174 1 23 VAL H 1 23 VAL HB 3.500 . 3.800 3.385 3.287 3.443 . 0 0 "[ . 1 . 2]" 1
175 1 25 ILE HG12 1 26 HIS HD2 3.700 . 4.400 3.997 3.462 4.475 0.075 19 0 "[ . 1 . 2]" 1
176 1 6 CYS HB3 1 13 PHE QE 3.900 . 4.700 3.372 2.826 3.699 . 0 0 "[ . 1 . 2]" 1
177 1 4 TYR HA 1 4 TYR QE 3.600 . 4.300 4.395 4.316 4.535 0.235 16 0 "[ . 1 . 2]" 1
178 1 5 ALA MB 1 6 CYS H 3.800 . 4.600 3.035 2.685 3.230 . 0 0 "[ . 1 . 2]" 1
179 1 16 ALA H 1 17 ASN HB3 3.500 . 3.700 4.023 3.834 4.397 0.697 6 5 "[* .+ 1- *. * 2]" 1
180 1 21 GLN HG3 1 25 ILE H 3.700 . 4.400 4.616 4.524 4.678 0.278 20 0 "[ . 1 . 2]" 1
181 1 13 PHE QE 1 19 LEU QD 3.300 . 4.000 3.087 2.785 3.603 . 0 0 "[ . 1 . 2]" 1
182 1 19 LEU H 1 19 LEU HB3 3.000 . 3.600 2.516 2.423 2.804 . 0 0 "[ . 1 . 2]" 1
183 1 4 TYR QB 1 19 LEU HG 3.700 . 4.400 1.965 1.411 4.265 0.389 11 0 "[ . 1 . 2]" 1
184 1 25 ILE HA 1 26 HIS H 4.000 . 4.700 3.418 3.361 3.476 . 0 0 "[ . 1 . 2]" 1
185 1 9 CYS HB3 1 26 HIS HE1 3.400 . 3.500 3.559 2.464 3.731 0.231 14 0 "[ . 1 . 2]" 1
186 1 22 HIS HE1 1 25 ILE MD 3.000 . 3.600 2.719 2.438 2.867 . 0 0 "[ . 1 . 2]" 1
187 1 21 GLN H 1 21 GLN HG2 3.300 . 4.000 2.661 2.402 4.216 0.216 16 0 "[ . 1 . 2]" 1
188 1 26 HIS HB2 1 26 HIS HD2 3.400 . 4.100 2.682 2.653 2.706 . 0 0 "[ . 1 . 2]" 1
189 1 18 SER HA 1 22 HIS H 3.800 . 4.600 4.154 3.933 4.271 . 0 0 "[ . 1 . 2]" 1
190 1 25 ILE HA 1 25 ILE MD 3.900 . 4.700 4.156 4.137 4.165 . 0 0 "[ . 1 . 2]" 1
191 1 24 ARG HB2 1 25 ILE HA 3.300 . 4.000 4.208 4.123 4.305 0.305 14 0 "[ . 1 . 2]" 1
192 1 21 GLN HA 1 21 GLN HG3 3.200 . 3.800 3.569 3.355 3.654 . 0 0 "[ . 1 . 2]" 1
193 1 21 GLN HE22 1 21 GLN HG3 3.200 . 3.800 3.725 3.492 4.080 0.280 7 0 "[ . 1 . 2]" 1
194 1 3 LEU QD 1 4 TYR HA 3.200 . 3.800 3.547 2.596 3.781 . 0 0 "[ . 1 . 2]" 1
195 1 17 ASN HA 1 20 ALA H 3.900 . 4.700 4.003 3.716 4.255 . 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 11
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 39.147
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0201
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0089
_Distance_constraint_stats_list.Viol_average_violations_only 0.0384
_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 4 TYR 0.304 0.079 7 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ASP 0.006 0.006 19 0 "[ . 1 . 2]"
1 9 CYS 0.006 0.006 19 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 PHE 0.304 0.079 7 0 "[ . 1 . 2]"
1 16 ALA 1.169 0.098 6 0 "[ . 1 . 2]"
1 17 ASN 0.066 0.031 19 0 "[ . 1 . 2]"
1 18 SER 1.215 0.098 6 0 "[ . 1 . 2]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLN 0.066 0.031 19 0 "[ . 1 . 2]"
1 22 HIS 0.413 0.067 19 0 "[ . 1 . 2]"
1 23 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 HIS 0.367 0.067 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 22 HIS O 1 26 HIS N 2.800 2.400 3.300 3.307 3.209 3.367 0.067 19 0 "[ . 1 . 2]" 2
2 1 19 LEU O 1 23 VAL N 2.800 2.400 3.300 2.891 2.820 2.942 . 0 0 "[ . 1 . 2]" 2
3 1 18 SER O 1 22 HIS N 2.800 2.400 3.300 3.074 2.776 3.320 0.020 17 0 "[ . 1 . 2]" 2
4 1 17 ASN O 1 21 GLN N 2.800 2.400 3.300 3.113 2.797 3.331 0.031 19 0 "[ . 1 . 2]" 2
5 1 16 ALA O 1 20 ALA N 2.800 2.400 3.300 2.817 2.644 3.005 . 0 0 "[ . 1 . 2]" 2
6 1 16 ALA O 1 18 SER N 2.800 2.400 3.300 3.358 3.319 3.398 0.098 6 0 "[ . 1 . 2]" 2
7 1 4 TYR O 1 13 PHE N 2.800 2.400 3.300 2.849 2.711 3.233 . 0 0 "[ . 1 . 2]" 2
8 1 4 TYR N 1 13 PHE O 2.800 2.400 3.300 3.172 2.735 3.379 0.079 7 0 "[ . 1 . 2]" 2
9 1 7 ASP O 1 9 CYS N 2.800 2.400 3.300 2.893 2.793 3.306 0.006 19 0 "[ . 1 . 2]" 2
10 1 6 CYS N 1 11 ASP O 2.800 2.400 3.300 2.691 2.621 2.840 . 0 0 "[ . 1 . 2]" 2
11 1 6 CYS O 1 10 GLY N 2.800 2.400 3.300 2.930 2.685 3.254 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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