NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406139 |
1xgl   |
1344 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xgl
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 58
_Distance_constraint_stats_list.Viol_count 147
_Distance_constraint_stats_list.Viol_total 109.292
_Distance_constraint_stats_list.Viol_max 0.447
_Distance_constraint_stats_list.Viol_rms 0.0522
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0188
_Distance_constraint_stats_list.Viol_average_violations_only 0.0743
_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 0.581 0.164 1 0 "[ . 1]"
1 3 VAL 0.709 0.164 1 0 "[ . 1]"
1 4 GLU 0.579 0.156 5 0 "[ . 1]"
1 5 GLN 0.476 0.156 5 0 "[ . 1]"
1 6 CYS 0.025 0.025 4 0 "[ . 1]"
1 7 CYS 0.497 0.159 7 0 "[ . 1]"
1 8 THR 0.497 0.159 7 0 "[ . 1]"
1 9 SER 0.832 0.114 10 0 "[ . 1]"
1 10 ILE 0.945 0.114 10 0 "[ . 1]"
1 11 CYS 0.114 0.114 3 0 "[ . 1]"
1 12 SER 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 0.627 0.098 6 0 "[ . 1]"
1 14 TYR 0.711 0.098 6 0 "[ . 1]"
1 15 GLN 0.000 0.000 . 0 "[ . 1]"
1 16 LEU 0.000 0.000 . 0 "[ . 1]"
1 17 GLU 0.218 0.084 10 0 "[ . 1]"
1 18 ASN 0.349 0.052 4 0 "[ . 1]"
1 19 TYR 0.214 0.052 4 0 "[ . 1]"
1 20 CYS 0.026 0.026 3 0 "[ . 1]"
1 21 ASN 0.026 0.026 3 0 "[ . 1]"
2 1 PHE 0.000 0.000 . 0 "[ . 1]"
2 2 VAL 0.276 0.269 10 0 "[ . 1]"
2 3 ASN 0.282 0.269 10 0 "[ . 1]"
2 4 GLN 1.419 0.348 10 0 "[ . 1]"
2 5 HIS 2.599 0.447 3 0 "[ . 1]"
2 6 LEU 1.186 0.447 3 0 "[ . 1]"
2 7 CYS 0.000 0.000 . 0 "[ . 1]"
2 9 SER 0.400 0.078 4 0 "[ . 1]"
2 10 HIS 0.400 0.078 4 0 "[ . 1]"
2 11 LEU 0.000 0.000 . 0 "[ . 1]"
2 12 VAL 0.025 0.013 6 0 "[ . 1]"
2 13 GLU 0.096 0.023 5 0 "[ . 1]"
2 14 ALA 0.295 0.083 2 0 "[ . 1]"
2 15 LEU 1.439 0.099 3 0 "[ . 1]"
2 16 TYR 0.971 0.118 2 0 "[ . 1]"
2 17 LEU 0.236 0.118 2 0 "[ . 1]"
2 18 VAL 0.533 0.098 8 0 "[ . 1]"
2 19 CYS 0.228 0.084 3 0 "[ . 1]"
2 20 GLY 0.293 0.096 4 0 "[ . 1]"
2 21 GLU 0.385 0.096 4 0 "[ . 1]"
2 22 ARG 0.266 0.074 6 0 "[ . 1]"
2 23 GLY 0.000 0.000 . 0 "[ . 1]"
2 25 PHE 0.000 0.000 . 0 "[ . 1]"
2 26 TYR 1.551 0.420 9 0 "[ . 1]"
2 27 THR 1.551 0.420 9 0 "[ . 1]"
2 28 PRO 0.000 0.000 . 0 "[ . 1]"
2 29 LYS 0.000 0.000 . 0 "[ . 1]"
2 30 THR 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 ILE HA 1 3 VAL H 2.700 . 2.700 2.529 2.269 2.729 0.029 2 0 "[ . 1]" 1
2 1 3 VAL HA 1 4 GLU H 2.700 . 2.700 2.538 2.334 2.756 0.056 10 0 "[ . 1]" 1
3 1 4 GLU HA 1 5 GLN H 3.400 . 3.400 2.907 2.177 3.556 0.156 5 0 "[ . 1]" 1
4 1 5 GLN HA 1 6 CYS H 3.400 . 3.400 2.560 2.143 3.425 0.025 4 0 "[ . 1]" 1
5 1 7 CYS HA 1 8 THR H 2.700 . 2.700 2.406 2.106 2.572 . 0 0 "[ . 1]" 1
6 1 9 SER HA 1 10 ILE H 3.400 . 3.400 3.483 3.455 3.514 0.114 10 0 "[ . 1]" 1
7 1 10 ILE HA 1 11 CYS H 3.400 . 3.400 3.053 2.487 3.324 . 0 0 "[ . 1]" 1
8 1 11 CYS HA 1 12 SER H 2.700 . 2.700 2.351 2.116 2.453 . 0 0 "[ . 1]" 1
9 1 12 SER HA 1 13 LEU H 2.700 . 2.700 2.185 2.037 2.635 . 0 0 "[ . 1]" 1
10 1 13 LEU HA 1 14 TYR H 3.400 . 3.400 3.463 3.401 3.498 0.098 6 0 "[ . 1]" 1
11 1 17 GLU HA 1 18 ASN H 3.400 . 3.400 3.398 3.345 3.434 0.034 2 0 "[ . 1]" 1
12 1 18 ASN HA 1 19 TYR H 3.400 . 3.400 3.342 3.083 3.427 0.027 4 0 "[ . 1]" 1
13 1 7 CYS H 1 8 THR H 2.700 . 2.700 2.584 2.163 2.859 0.159 7 0 "[ . 1]" 1
14 1 9 SER H 1 10 ILE H 2.700 . 2.700 2.476 2.140 2.687 . 0 0 "[ . 1]" 1
15 1 10 ILE H 1 11 CYS H 2.700 . 2.700 2.193 1.815 2.814 0.114 3 0 "[ . 1]" 1
16 1 13 LEU H 1 14 TYR H 3.400 . 3.400 2.677 2.042 3.235 . 0 0 "[ . 1]" 1
17 1 15 GLN H 1 16 LEU H 2.700 . 2.700 2.491 2.348 2.585 . 0 0 "[ . 1]" 1
18 1 17 GLU H 1 18 ASN H 2.700 . 2.700 2.512 2.446 2.544 . 0 0 "[ . 1]" 1
19 1 18 ASN H 1 19 TYR H 2.700 . 2.700 2.623 2.471 2.752 0.052 4 0 "[ . 1]" 1
20 1 19 TYR H 1 20 CYS H 3.400 . 3.400 2.446 2.114 2.929 . 0 0 "[ . 1]" 1
21 1 20 CYS H 1 21 ASN H 2.700 . 2.700 2.173 1.790 2.726 0.026 3 0 "[ . 1]" 1
22 1 2 ILE HB 1 3 VAL H 2.700 . 2.700 2.634 2.153 2.864 0.164 1 0 "[ . 1]" 1
23 1 3 VAL HB 1 4 GLU H 2.700 . 2.700 2.036 1.729 2.288 . 0 0 "[ . 1]" 1
24 1 14 TYR HA 1 17 GLU H 3.400 . 3.400 3.160 2.763 3.484 0.084 10 0 "[ . 1]" 1
25 2 1 PHE HA 2 2 VAL H 2.700 . 2.700 2.190 2.089 2.309 . 0 0 "[ . 1]" 1
26 2 2 VAL HA 2 3 ASN H 2.700 . 2.700 2.467 2.309 2.708 0.008 3 0 "[ . 1]" 1
27 2 3 ASN HA 2 4 GLN H 2.700 . 2.700 2.538 2.193 2.703 0.003 2 0 "[ . 1]" 1
28 2 4 GLN HA 2 5 HIS H 3.400 3.000 3.400 2.859 2.652 2.952 0.348 10 0 "[ . 1]" 1
29 2 5 HIS HA 2 6 LEU H 3.400 . 3.400 2.286 1.827 2.570 . 0 0 "[ . 1]" 1
30 2 6 LEU HA 2 7 CYS H 2.700 . 2.700 2.236 1.901 2.345 . 0 0 "[ . 1]" 1
31 2 9 SER HA 2 10 HIS H 3.400 . 3.400 3.440 3.409 3.478 0.078 4 0 "[ . 1]" 1
32 2 15 LEU HA 2 16 TYR H 3.400 . 3.400 3.473 3.420 3.499 0.099 3 0 "[ . 1]" 1
33 2 21 GLU HA 2 22 ARG H 2.700 . 2.700 2.622 2.438 2.774 0.074 6 0 "[ . 1]" 1
34 2 22 ARG HA 2 23 GLY H 2.700 . 2.700 2.255 2.117 2.486 . 0 0 "[ . 1]" 1
35 2 25 PHE HA 2 26 TYR H 2.700 . 2.700 2.266 2.186 2.377 . 0 0 "[ . 1]" 1
36 2 26 TYR HA 2 27 THR H 2.700 . 2.700 2.574 2.003 3.120 0.420 9 0 "[ . 1]" 1
37 2 28 PRO HA 2 29 LYS H 2.700 . 2.700 2.274 1.960 2.467 . 0 0 "[ . 1]" 1
38 2 29 LYS HA 2 30 THR H 2.700 . 2.700 2.307 2.085 2.666 . 0 0 "[ . 1]" 1
39 2 2 VAL HB 2 3 ASN H 2.700 . 2.700 2.301 1.924 2.969 0.269 10 0 "[ . 1]" 1
40 2 12 VAL HB 2 13 GLU H 3.400 . 3.400 2.808 2.401 3.413 0.013 6 0 "[ . 1]" 1
41 2 18 VAL HB 2 19 CYS H 3.400 . 3.400 2.723 1.981 3.356 . 0 0 "[ . 1]" 1
42 2 5 HIS H 2 6 LEU H 3.400 . 3.400 3.491 3.284 3.847 0.447 3 0 "[ . 1]" 1
43 2 10 HIS H 2 11 LEU H 3.400 . 3.400 2.283 2.139 2.536 . 0 0 "[ . 1]" 1
44 2 11 LEU H 2 12 VAL H 3.400 . 3.400 2.295 2.067 2.603 . 0 0 "[ . 1]" 1
45 2 12 VAL H 2 13 GLU H 2.700 . 2.700 2.547 2.465 2.689 . 0 0 "[ . 1]" 1
46 2 13 GLU H 2 14 ALA H 2.700 . 2.700 2.676 2.607 2.723 0.023 5 0 "[ . 1]" 1
47 2 14 ALA H 2 15 LEU H 2.700 . 2.700 2.685 2.559 2.783 0.083 2 0 "[ . 1]" 1
48 2 16 TYR H 2 17 LEU H 2.700 . 2.700 2.615 2.334 2.818 0.118 2 0 "[ . 1]" 1
49 2 17 LEU H 2 18 VAL H 2.700 . 2.700 2.392 2.197 2.565 . 0 0 "[ . 1]" 1
50 2 18 VAL H 2 19 CYS H 2.700 . 2.700 2.482 2.113 2.727 0.027 6 0 "[ . 1]" 1
51 2 19 CYS H 2 20 GLY H 2.700 . 2.700 2.621 2.305 2.784 0.084 3 0 "[ . 1]" 1
52 2 20 GLY H 2 21 GLU H 3.400 . 3.400 2.720 2.075 3.496 0.096 4 0 "[ . 1]" 1
53 2 21 GLU H 2 22 ARG H 2.700 . 2.700 2.391 1.612 2.725 0.025 9 0 "[ . 1]" 1
54 2 26 TYR H 2 27 THR H 2.700 . 2.700 2.415 1.812 2.798 0.098 10 0 "[ . 1]" 1
55 2 10 HIS HA 2 13 GLU H 3.400 . 3.400 3.028 2.923 3.253 . 0 0 "[ . 1]" 1
56 2 11 LEU HA 2 14 ALA CB 4.000 . 4.000 3.692 3.397 3.953 . 0 0 "[ . 1]" 1
57 2 15 LEU HA 2 18 VAL H 3.400 . 3.400 3.393 3.134 3.455 0.055 5 0 "[ . 1]" 1
58 2 15 LEU HA 2 18 VAL HB 3.400 . 3.400 2.965 2.489 3.498 0.098 8 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 47
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.741
_Distance_constraint_stats_list.Viol_max 0.017
_Distance_constraint_stats_list.Viol_rms 0.0013
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0093
_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 1 GLY 0.006 0.006 4 0 "[ . 1]"
1 2 ILE 0.027 0.011 3 0 "[ . 1]"
1 3 VAL 0.006 0.006 4 0 "[ . 1]"
1 4 GLU 0.027 0.011 3 0 "[ . 1]"
1 5 GLN 0.000 0.000 . 0 "[ . 1]"
1 6 CYS 0.000 0.000 . 0 "[ . 1]"
1 7 CYS 0.000 0.000 . 0 "[ . 1]"
1 8 THR 0.000 0.000 . 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 ILE 0.000 0.000 . 0 "[ . 1]"
1 11 CYS 0.000 0.000 . 0 "[ . 1]"
1 12 SER 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 0.000 0.000 . 0 "[ . 1]"
1 14 TYR 0.000 0.000 . 0 "[ . 1]"
1 15 GLN 0.000 0.000 . 0 "[ . 1]"
1 16 LEU 0.000 0.000 . 0 "[ . 1]"
1 17 GLU 0.000 0.000 . 0 "[ . 1]"
1 18 ASN 0.000 0.000 . 0 "[ . 1]"
1 19 TYR 0.000 0.000 . 0 "[ . 1]"
1 20 CYS 0.000 0.000 . 0 "[ . 1]"
1 21 ASN 0.000 0.000 . 0 "[ . 1]"
2 1 PHE 0.000 0.000 . 0 "[ . 1]"
2 2 VAL 0.000 0.000 . 0 "[ . 1]"
2 3 ASN 0.033 0.017 5 0 "[ . 1]"
2 4 GLN 0.000 0.000 . 0 "[ . 1]"
2 5 HIS 0.033 0.017 5 0 "[ . 1]"
2 6 LEU 0.000 0.000 . 0 "[ . 1]"
2 7 CYS 0.000 0.000 . 0 "[ . 1]"
2 8 GLY 0.000 0.000 . 0 "[ . 1]"
2 9 SER 0.000 0.000 . 0 "[ . 1]"
2 10 HIS 0.000 0.000 . 0 "[ . 1]"
2 11 LEU 0.000 0.000 . 0 "[ . 1]"
2 12 VAL 0.000 0.000 . 0 "[ . 1]"
2 13 GLU 0.000 0.000 . 0 "[ . 1]"
2 14 ALA 0.000 0.000 . 0 "[ . 1]"
2 15 LEU 0.000 0.000 . 0 "[ . 1]"
2 16 TYR 0.000 0.000 . 0 "[ . 1]"
2 17 LEU 0.000 0.000 . 0 "[ . 1]"
2 18 VAL 0.000 0.000 . 0 "[ . 1]"
2 19 CYS 0.000 0.000 . 0 "[ . 1]"
2 20 GLY 0.000 0.000 . 0 "[ . 1]"
2 21 GLU 0.000 0.000 . 0 "[ . 1]"
2 22 ARG 0.000 0.000 . 0 "[ . 1]"
2 23 GLY 0.000 0.000 . 0 "[ . 1]"
2 24 PHE 0.008 0.005 1 0 "[ . 1]"
2 25 PHE 0.000 0.000 . 0 "[ . 1]"
2 26 TYR 0.008 0.005 1 0 "[ . 1]"
2 27 THR 0.000 0.000 . 0 "[ . 1]"
2 28 PRO 0.000 0.000 . 0 "[ . 1]"
2 29 LYS 0.000 0.000 . 0 "[ . 1]"
2 30 THR 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 1 GLY CA 1 3 VAL CA 7.200 4.700 7.200 6.938 6.595 7.206 0.006 4 0 "[ . 1]" 2
2 1 2 ILE CA 1 4 GLU CA 7.200 4.700 7.200 7.026 6.623 7.211 0.011 3 0 "[ . 1]" 2
3 1 3 VAL CA 1 5 GLN CA 7.200 4.700 7.200 5.890 5.575 6.362 . 0 0 "[ . 1]" 2
4 1 4 GLU CA 1 6 CYS CA 7.200 4.700 7.200 6.317 5.398 7.081 . 0 0 "[ . 1]" 2
5 1 5 GLN CA 1 7 CYS CA 7.200 4.700 7.200 6.152 5.723 6.884 . 0 0 "[ . 1]" 2
6 1 6 CYS CA 1 8 THR CA 7.200 4.700 7.200 5.472 4.967 5.889 . 0 0 "[ . 1]" 2
7 1 7 CYS CA 1 9 SER CA 7.200 4.700 7.200 5.696 5.480 6.102 . 0 0 "[ . 1]" 2
8 1 8 THR CA 1 10 ILE CA 7.200 4.700 7.200 6.529 6.395 6.736 . 0 0 "[ . 1]" 2
9 1 9 SER CA 1 11 CYS CA 7.200 4.700 7.200 6.011 5.479 6.288 . 0 0 "[ . 1]" 2
10 1 10 ILE CA 1 12 SER CA 7.200 4.700 7.200 5.733 5.492 6.185 . 0 0 "[ . 1]" 2
11 1 11 CYS CA 1 13 LEU CA 7.200 4.700 7.200 6.842 6.303 7.063 . 0 0 "[ . 1]" 2
12 1 12 SER CA 1 14 TYR CA 7.200 4.700 7.200 5.616 4.991 5.823 . 0 0 "[ . 1]" 2
13 1 13 LEU CA 1 15 GLN CA 7.200 4.700 7.200 5.244 5.046 5.457 . 0 0 "[ . 1]" 2
14 1 14 TYR CA 1 16 LEU CA 7.200 4.700 7.200 5.291 5.079 5.518 . 0 0 "[ . 1]" 2
15 1 15 GLN CA 1 17 GLU CA 7.200 4.700 7.200 5.354 5.253 5.451 . 0 0 "[ . 1]" 2
16 1 16 LEU CA 1 18 ASN CA 7.200 4.700 7.200 5.265 5.035 5.437 . 0 0 "[ . 1]" 2
17 1 17 GLU CA 1 19 TYR CA 7.200 4.700 7.200 5.278 5.143 5.554 . 0 0 "[ . 1]" 2
18 1 18 ASN CA 1 20 CYS CA 7.200 4.700 7.200 5.535 5.201 5.680 . 0 0 "[ . 1]" 2
19 1 19 TYR CA 1 21 ASN CA 7.200 4.700 7.200 5.847 5.379 6.074 . 0 0 "[ . 1]" 2
20 2 1 PHE CA 2 3 ASN CA 7.200 4.700 7.200 7.072 6.890 7.165 . 0 0 "[ . 1]" 2
21 2 2 VAL CA 2 4 GLN CA 7.200 4.700 7.200 5.919 5.182 6.691 . 0 0 "[ . 1]" 2
22 2 3 ASN CA 2 5 HIS CA 7.200 4.700 7.200 6.565 5.193 7.217 0.017 5 0 "[ . 1]" 2
23 2 4 GLN CA 2 6 LEU CA 7.200 4.700 7.200 5.773 5.430 6.638 . 0 0 "[ . 1]" 2
24 2 5 HIS CA 2 7 CYS CA 7.200 4.700 7.200 6.188 5.871 6.430 . 0 0 "[ . 1]" 2
25 2 6 LEU CA 2 8 GLY CA 7.200 4.700 7.200 6.435 5.948 7.005 . 0 0 "[ . 1]" 2
26 2 7 CYS CA 2 9 SER CA 7.200 4.700 7.200 6.195 5.835 7.129 . 0 0 "[ . 1]" 2
27 2 8 GLY CA 2 10 HIS CA 7.200 4.700 7.200 5.519 5.318 5.883 . 0 0 "[ . 1]" 2
28 2 9 SER CA 2 11 LEU CA 7.200 4.700 7.200 5.713 5.582 5.981 . 0 0 "[ . 1]" 2
29 2 10 HIS CA 2 12 VAL CA 7.200 4.700 7.200 5.121 5.021 5.299 . 0 0 "[ . 1]" 2
30 2 11 LEU CA 2 13 GLU CA 7.200 4.700 7.200 5.713 5.486 5.811 . 0 0 "[ . 1]" 2
31 2 12 VAL CA 2 14 ALA CA 7.200 4.700 7.200 5.325 5.067 5.583 . 0 0 "[ . 1]" 2
32 2 13 GLU CA 2 15 LEU CA 7.200 4.700 7.200 5.901 5.647 6.141 . 0 0 "[ . 1]" 2
33 2 14 ALA CA 2 16 TYR CA 7.200 4.700 7.200 5.448 5.323 5.657 . 0 0 "[ . 1]" 2
34 2 15 LEU CA 2 17 LEU CA 7.200 4.700 7.200 5.436 5.290 5.576 . 0 0 "[ . 1]" 2
35 2 16 TYR CA 2 18 VAL CA 7.200 4.700 7.200 5.801 5.426 6.186 . 0 0 "[ . 1]" 2
36 2 17 LEU CA 2 19 CYS CA 7.200 4.700 7.200 5.795 5.081 6.217 . 0 0 "[ . 1]" 2
37 2 18 VAL CA 2 20 GLY CA 7.200 4.700 7.200 5.810 5.126 6.699 . 0 0 "[ . 1]" 2
38 2 19 CYS CA 2 21 GLU CA 7.200 4.700 7.200 5.547 5.208 5.940 . 0 0 "[ . 1]" 2
39 2 20 GLY CA 2 22 ARG CA 7.200 4.700 7.200 5.637 5.267 6.135 . 0 0 "[ . 1]" 2
40 2 21 GLU CA 2 23 GLY CA 7.200 4.700 7.200 6.535 5.891 6.905 . 0 0 "[ . 1]" 2
41 2 22 ARG CA 2 24 PHE CA 7.200 4.700 7.200 5.908 5.557 6.281 . 0 0 "[ . 1]" 2
42 2 23 GLY CA 2 25 PHE CA 7.200 4.700 7.200 6.764 5.590 7.106 . 0 0 "[ . 1]" 2
43 2 24 PHE CA 2 26 TYR CA 7.200 4.700 7.200 6.781 6.213 7.205 0.005 1 0 "[ . 1]" 2
44 2 25 PHE CA 2 27 THR CA 7.200 4.700 7.200 6.012 5.784 6.200 . 0 0 "[ . 1]" 2
45 2 26 TYR CA 2 28 PRO CA 7.200 4.700 7.200 6.050 5.797 6.438 . 0 0 "[ . 1]" 2
46 2 27 THR CA 2 29 LYS CA 7.200 4.700 7.200 6.285 5.690 7.166 . 0 0 "[ . 1]" 2
47 2 28 PRO CA 2 30 THR CA 7.200 4.700 7.200 6.147 5.487 6.616 . 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 374
_Distance_constraint_stats_list.Viol_count 499
_Distance_constraint_stats_list.Viol_total 335.111
_Distance_constraint_stats_list.Viol_max 0.339
_Distance_constraint_stats_list.Viol_rms 0.0310
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0672
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ILE 0.276 0.242 10 0 "[ . 1]"
1 3 VAL 0.848 0.198 10 0 "[ . 1]"
1 4 GLU 1.500 0.198 10 0 "[ . 1]"
1 5 GLN 0.652 0.144 10 0 "[ . 1]"
1 6 CYS 0.997 0.138 10 0 "[ . 1]"
1 7 CYS 0.752 0.131 10 0 "[ . 1]"
1 8 THR 0.895 0.138 10 0 "[ . 1]"
1 9 SER 0.432 0.067 10 0 "[ . 1]"
1 10 ILE 0.382 0.067 10 0 "[ . 1]"
1 11 CYS 0.258 0.083 1 0 "[ . 1]"
1 12 SER 1.584 0.118 2 0 "[ . 1]"
1 13 LEU 2.826 0.209 10 0 "[ . 1]"
1 14 TYR 0.876 0.122 10 0 "[ . 1]"
1 15 GLN 1.352 0.122 10 0 "[ . 1]"
1 16 LEU 2.054 0.209 10 0 "[ . 1]"
1 17 GLU 0.526 0.082 2 0 "[ . 1]"
1 18 ASN 0.328 0.071 7 0 "[ . 1]"
1 19 TYR 1.096 0.242 10 0 "[ . 1]"
1 20 CYS 1.583 0.252 10 0 "[ . 1]"
1 21 ASN 0.449 0.098 3 0 "[ . 1]"
2 1 PHE 0.144 0.096 10 0 "[ . 1]"
2 2 VAL 0.000 0.000 . 0 "[ . 1]"
2 3 ASN 0.181 0.096 10 0 "[ . 1]"
2 4 GLN 0.633 0.085 4 0 "[ . 1]"
2 5 HIS 0.594 0.083 9 0 "[ . 1]"
2 6 LEU 0.556 0.131 10 0 "[ . 1]"
2 7 CYS 0.298 0.071 7 0 "[ . 1]"
2 8 GLY 1.753 0.339 10 0 "[ . 1]"
2 9 SER 2.334 0.339 10 0 "[ . 1]"
2 10 HIS 2.907 0.184 10 0 "[ . 1]"
2 11 LEU 1.068 0.105 10 0 "[ . 1]"
2 12 VAL 2.152 0.306 10 0 "[ . 1]"
2 13 GLU 3.200 0.184 10 0 "[ . 1]"
2 14 ALA 0.589 0.207 10 0 "[ . 1]"
2 15 LEU 2.360 0.207 10 0 "[ . 1]"
2 16 TYR 3.217 0.306 10 0 "[ . 1]"
2 17 LEU 0.620 0.092 2 0 "[ . 1]"
2 18 VAL 0.230 0.059 2 0 "[ . 1]"
2 19 CYS 2.010 0.252 10 0 "[ . 1]"
2 20 GLY 1.535 0.210 10 0 "[ . 1]"
2 21 GLU 0.653 0.210 10 0 "[ . 1]"
2 22 ARG 0.572 0.133 10 0 "[ . 1]"
2 23 GLY 1.363 0.203 10 0 "[ . 1]"
2 24 PHE 6.773 0.303 10 0 "[ . 1]"
2 25 PHE 5.834 0.303 10 0 "[ . 1]"
2 26 TYR 1.413 0.249 10 0 "[ . 1]"
2 27 THR 1.662 0.269 10 0 "[ . 1]"
2 28 PRO 2.295 0.269 10 0 "[ . 1]"
2 29 LYS 0.275 0.113 7 0 "[ . 1]"
2 30 THR 0.139 0.023 8 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 8 THR HA 1 9 SER H 4.300 3.000 4.300 3.514 3.466 3.612 . 0 0 "[ . 1]" 3
2 1 14 TYR HA 1 15 GLN H 4.300 3.000 4.300 3.481 3.391 3.562 . 0 0 "[ . 1]" 3
3 1 15 GLN HA 1 16 LEU H 4.300 3.000 4.300 3.528 3.440 3.594 . 0 0 "[ . 1]" 3
4 1 16 LEU HA 1 17 GLU H 4.300 3.000 4.300 3.450 3.331 3.517 . 0 0 "[ . 1]" 3
5 1 19 TYR HA 1 20 CYS H 4.300 3.000 4.300 3.368 3.002 3.552 . 0 0 "[ . 1]" 3
6 1 20 CYS HA 1 21 ASN H 4.300 3.000 4.300 3.460 2.973 3.623 0.027 7 0 "[ . 1]" 3
7 1 4 GLU H 1 5 GLN H 4.300 3.000 4.300 3.186 2.856 4.031 0.144 10 0 "[ . 1]" 3
8 1 11 CYS H 1 12 SER H 4.300 3.000 4.300 3.656 3.280 4.342 0.042 3 0 "[ . 1]" 3
9 1 12 SER H 1 13 LEU H 4.300 3.000 4.300 4.390 4.363 4.418 0.118 2 0 "[ . 1]" 3
10 1 4 GLU HB2 1 5 GLN H 5.100 3.000 5.100 4.013 3.108 4.600 . 0 0 "[ . 1]" 3
11 1 4 GLU HB3 1 5 GLN H 5.100 3.000 5.100 3.774 2.859 4.325 0.141 1 0 "[ . 1]" 3
12 1 5 GLN HB2 1 6 CYS H 5.100 3.000 5.100 4.112 3.524 4.527 . 0 0 "[ . 1]" 3
13 1 5 GLN HB3 1 6 CYS H 5.100 3.000 5.100 3.778 3.068 4.402 . 0 0 "[ . 1]" 3
14 1 6 CYS HB2 1 7 CYS H 4.400 3.000 4.400 3.874 3.000 4.420 0.020 7 0 "[ . 1]" 3
15 1 6 CYS HB3 1 7 CYS H 4.400 3.000 4.400 3.646 2.950 4.429 0.050 8 0 "[ . 1]" 3
16 1 7 CYS HB2 1 8 THR H 5.100 3.000 5.100 4.424 4.262 4.618 . 0 0 "[ . 1]" 3
17 1 7 CYS HB3 1 8 THR H 5.100 3.000 5.100 4.240 4.078 4.427 . 0 0 "[ . 1]" 3
18 1 8 THR HB 1 9 SER H 4.300 3.000 4.300 3.283 2.964 4.006 0.036 5 0 "[ . 1]" 3
19 1 9 SER HB2 1 10 ILE H 5.100 3.000 5.100 2.964 2.933 2.995 0.067 10 0 "[ . 1]" 3
20 1 9 SER HB3 1 10 ILE H 5.100 3.000 5.100 3.619 3.567 3.750 . 0 0 "[ . 1]" 3
21 1 10 ILE HB 1 11 CYS H 4.300 3.000 4.300 3.849 3.363 4.320 0.020 3 0 "[ . 1]" 3
22 1 11 CYS HB2 1 12 SER H 5.100 3.000 5.100 4.208 3.708 4.376 . 0 0 "[ . 1]" 3
23 1 11 CYS HB3 1 12 SER H 5.100 3.000 5.100 4.465 4.318 4.629 . 0 0 "[ . 1]" 3
24 1 12 SER HB2 1 13 LEU H 6.000 3.000 6.000 3.002 2.922 3.453 0.078 4 0 "[ . 1]" 3
25 1 12 SER HB3 1 13 LEU H 6.000 3.000 6.000 3.954 3.644 4.145 . 0 0 "[ . 1]" 3
26 1 13 LEU HB2 1 14 TYR H 5.100 3.000 5.100 3.056 2.932 3.426 0.068 1 0 "[ . 1]" 3
27 1 13 LEU HB3 1 14 TYR H 5.100 3.000 5.100 4.036 3.791 4.193 . 0 0 "[ . 1]" 3
28 1 14 TYR HB2 1 15 GLN H 6.000 3.000 6.000 3.880 3.604 4.040 . 0 0 "[ . 1]" 3
29 1 14 TYR HB3 1 15 GLN H 6.000 3.000 6.000 2.954 2.878 3.016 0.122 10 0 "[ . 1]" 3
30 1 15 GLN HB2 1 16 LEU H 5.100 3.000 5.100 3.939 3.206 4.111 . 0 0 "[ . 1]" 3
31 1 15 GLN HB3 1 16 LEU H 5.100 3.000 5.100 3.017 2.909 3.397 0.091 9 0 "[ . 1]" 3
32 1 16 LEU HB2 1 17 GLU H 5.100 3.000 5.100 3.313 2.982 4.481 0.018 4 0 "[ . 1]" 3
33 1 16 LEU HB3 1 17 GLU H 5.100 3.000 5.100 3.787 2.918 4.089 0.082 2 0 "[ . 1]" 3
34 1 17 GLU HB2 1 18 ASN H 5.100 3.000 5.100 3.211 2.937 3.609 0.063 5 0 "[ . 1]" 3
35 1 17 GLU HB3 1 18 ASN H 5.100 3.000 5.100 3.979 3.549 4.218 . 0 0 "[ . 1]" 3
36 1 18 ASN HB2 1 19 TYR H 5.100 3.000 5.100 4.105 3.033 4.422 . 0 0 "[ . 1]" 3
37 1 18 ASN HB3 1 19 TYR H 5.100 3.000 5.100 3.500 2.997 4.090 0.003 1 0 "[ . 1]" 3
38 1 19 TYR HB2 1 20 CYS H 5.100 3.000 5.100 3.286 2.937 4.094 0.063 1 0 "[ . 1]" 3
39 1 19 TYR HB3 1 20 CYS H 5.100 3.000 5.100 4.106 3.651 4.521 . 0 0 "[ . 1]" 3
40 1 20 CYS HB2 1 21 ASN H 4.400 3.000 4.400 3.166 2.902 4.387 0.098 3 0 "[ . 1]" 3
41 1 20 CYS HB3 1 21 ASN H 4.400 3.000 4.400 3.874 3.437 4.424 0.024 10 0 "[ . 1]" 3
42 1 12 SER H 1 15 GLN HB2 6.000 3.000 6.000 3.654 2.993 4.461 0.007 2 0 "[ . 1]" 3
43 1 12 SER H 1 15 GLN HB3 6.000 3.000 6.000 3.351 2.954 4.411 0.046 7 0 "[ . 1]" 3
44 1 12 SER HA 1 15 GLN HB2 6.000 3.000 6.000 5.367 4.479 6.029 0.029 3 0 "[ . 1]" 3
45 1 12 SER HA 1 15 GLN HB3 6.000 3.000 6.000 5.135 4.263 6.045 0.045 10 0 "[ . 1]" 3
46 1 13 LEU HA 1 16 LEU H 4.300 3.000 4.300 3.103 2.942 3.317 0.058 5 0 "[ . 1]" 3
47 1 13 LEU HA 1 16 LEU HB2 6.000 3.000 6.000 3.248 2.984 4.669 0.016 7 0 "[ . 1]" 3
48 1 13 LEU HA 1 16 LEU HB3 6.000 3.000 6.000 3.968 2.918 4.579 0.082 10 0 "[ . 1]" 3
49 1 13 LEU HB2 1 16 LEU H 5.100 3.000 5.100 5.091 4.720 5.309 0.209 10 0 "[ . 1]" 3
50 1 13 LEU HB3 1 16 LEU H 5.100 3.000 5.100 4.913 4.658 5.146 0.046 9 0 "[ . 1]" 3
51 1 15 GLN HA 1 18 ASN HB2 5.100 3.000 5.100 3.523 2.985 4.837 0.015 6 0 "[ . 1]" 3
52 1 15 GLN HA 1 18 ASN HB3 5.100 3.000 5.100 3.641 2.947 5.117 0.053 10 0 "[ . 1]" 3
53 1 15 GLN HA 1 18 ASN H 4.300 3.000 4.300 3.519 3.342 3.776 . 0 0 "[ . 1]" 3
54 1 16 LEU HA 1 19 TYR H 4.300 3.000 4.300 3.919 3.375 4.320 0.020 2 0 "[ . 1]" 3
55 1 16 LEU HA 1 19 TYR CG 4.800 3.000 4.800 3.921 3.188 4.438 . 0 0 "[ . 1]" 3
56 1 16 LEU HB2 1 19 TYR CG 8.100 3.000 8.100 6.214 4.446 6.933 . 0 0 "[ . 1]" 3
57 1 16 LEU HB3 1 19 TYR CG 8.100 3.000 8.100 5.565 4.760 6.382 . 0 0 "[ . 1]" 3
58 1 16 LEU HB2 1 19 TYR CZ 8.100 3.000 8.100 6.341 3.535 7.985 . 0 0 "[ . 1]" 3
59 1 16 LEU HB3 1 19 TYR CZ 8.100 3.000 8.100 5.796 4.795 6.972 . 0 0 "[ . 1]" 3
60 1 6 CYS HB2 2 7 CYS HA 6.000 3.000 6.000 4.353 4.096 4.835 . 0 0 "[ . 1]" 3
61 1 6 CYS HB3 2 7 CYS HA 6.000 3.000 6.000 3.567 3.189 4.484 . 0 0 "[ . 1]" 3
62 1 7 CYS HB2 1 11 CYS H 6.000 3.000 6.000 5.355 4.697 5.989 . 0 0 "[ . 1]" 3
63 1 7 CYS HB3 1 11 CYS H 6.000 3.000 6.000 5.397 4.960 5.873 . 0 0 "[ . 1]" 3
64 1 7 CYS H 1 11 CYS HB3 5.100 3.000 5.100 4.305 4.049 5.070 . 0 0 "[ . 1]" 3
65 1 20 CYS HA 2 19 CYS HA 4.300 3.000 4.300 4.154 3.785 4.418 0.118 5 0 "[ . 1]" 3
66 1 20 CYS H 2 19 CYS HB2 6.000 3.000 6.000 5.480 3.899 6.252 0.252 10 0 "[ . 1]" 3
67 1 20 CYS H 2 19 CYS HB3 6.000 3.000 6.000 5.090 3.778 6.030 0.030 1 0 "[ . 1]" 3
68 1 2 ILE HG12 1 19 TYR CG 7.200 3.000 7.200 6.190 5.558 7.109 . 0 0 "[ . 1]" 3
69 1 2 ILE HG13 1 19 TYR CG 7.200 3.000 7.200 6.554 5.209 7.442 0.242 10 0 "[ . 1]" 3
70 1 2 ILE HB 1 19 TYR CZ 6.400 3.000 6.400 5.292 3.700 6.392 . 0 0 "[ . 1]" 3
71 1 2 ILE HG12 1 19 TYR CZ 7.200 3.000 7.200 4.525 3.768 5.569 . 0 0 "[ . 1]" 3
72 1 2 ILE HG13 1 19 TYR CZ 7.200 3.000 7.200 4.751 3.487 6.486 . 0 0 "[ . 1]" 3
73 1 2 ILE CG2 1 19 TYR CZ 5.800 3.000 5.800 4.852 3.462 5.798 . 0 0 "[ . 1]" 3
74 1 3 VAL CG1 1 4 GLU HB2 7.100 3.000 7.100 6.118 5.534 6.758 . 0 0 "[ . 1]" 3
75 1 3 VAL CG2 1 4 GLU HB2 7.100 3.000 7.100 4.606 3.399 5.850 . 0 0 "[ . 1]" 3
76 1 3 VAL CG1 1 4 GLU HB3 7.100 3.000 7.100 6.798 6.067 7.298 0.198 10 0 "[ . 1]" 3
77 1 3 VAL CG2 1 4 GLU HB3 7.100 3.000 7.100 5.368 4.120 6.624 . 0 0 "[ . 1]" 3
78 1 3 VAL CG1 1 4 GLU H 5.400 3.000 5.400 3.856 3.490 4.086 . 0 0 "[ . 1]" 3
79 1 3 VAL CG2 1 4 GLU H 5.400 3.000 5.400 3.355 2.829 3.792 0.171 10 0 "[ . 1]" 3
80 1 4 GLU HG2 1 5 GLN H 6.000 3.000 6.000 5.173 4.121 5.933 . 0 0 "[ . 1]" 3
81 1 4 GLU HG3 1 5 GLN H 6.000 3.000 6.000 4.462 2.967 5.255 0.033 1 0 "[ . 1]" 3
82 1 6 CYS HB2 1 8 THR CG2 7.000 3.000 7.000 6.392 5.668 7.066 0.066 9 0 "[ . 1]" 3
83 1 6 CYS HB3 1 8 THR CG2 7.000 3.000 7.000 6.994 6.744 7.138 0.138 10 0 "[ . 1]" 3
84 1 7 CYS HA 1 8 THR CG2 6.000 3.000 6.000 4.899 4.072 6.085 0.085 5 0 "[ . 1]" 3
85 1 11 CYS HA 1 15 GLN HB3 6.000 3.000 6.000 4.601 3.613 5.963 . 0 0 "[ . 1]" 3
86 1 11 CYS HB2 1 16 LEU CD1 8.700 3.000 8.700 7.252 5.698 8.611 . 0 0 "[ . 1]" 3
87 1 11 CYS HB3 1 16 LEU CD1 8.700 3.000 8.700 7.713 6.870 8.231 . 0 0 "[ . 1]" 3
88 1 11 CYS HB2 1 16 LEU CD2 8.700 3.000 8.700 7.381 5.658 8.783 0.083 1 0 "[ . 1]" 3
89 1 11 CYS HB3 1 16 LEU CD2 8.700 3.000 8.700 7.632 5.791 8.730 0.030 10 0 "[ . 1]" 3
90 1 13 LEU HB2 1 14 TYR CG 8.100 3.000 8.100 6.169 5.832 6.511 . 0 0 "[ . 1]" 3
91 1 13 LEU HB3 1 14 TYR CG 8.100 3.000 8.100 7.170 6.820 7.539 . 0 0 "[ . 1]" 3
92 1 14 TYR CG 1 15 GLN HA 6.400 3.000 6.400 5.028 4.668 5.459 . 0 0 "[ . 1]" 3
93 1 14 TYR CG 1 15 GLN HB2 8.100 3.000 8.100 5.987 5.544 6.380 . 0 0 "[ . 1]" 3
94 1 14 TYR CG 1 15 GLN HB3 8.100 3.000 8.100 6.746 6.251 7.051 . 0 0 "[ . 1]" 3
95 1 14 TYR CG 1 17 GLU HB2 8.100 3.000 8.100 4.092 3.559 4.752 . 0 0 "[ . 1]" 3
96 1 14 TYR CG 1 17 GLU HB3 8.100 3.000 8.100 5.330 4.767 5.877 . 0 0 "[ . 1]" 3
97 1 15 GLN HB2 1 19 TYR CZ 8.100 3.000 8.100 7.368 5.916 8.149 0.049 7 0 "[ . 1]" 3
98 1 15 GLN HB3 1 19 TYR CZ 8.100 3.000 8.100 6.315 4.493 7.613 . 0 0 "[ . 1]" 3
99 1 15 GLN HG2 1 19 TYR CZ 8.100 3.000 8.100 5.313 3.127 6.255 . 0 0 "[ . 1]" 3
100 1 15 GLN HG3 1 19 TYR CZ 8.100 3.000 8.100 6.275 4.742 7.393 . 0 0 "[ . 1]" 3
101 1 16 LEU HG 1 17 GLU H 4.300 3.000 4.300 4.175 3.931 4.332 0.032 6 0 "[ . 1]" 3
102 1 16 LEU CD1 1 17 GLU H 6.100 3.000 6.100 5.462 5.401 5.513 . 0 0 "[ . 1]" 3
103 1 16 LEU CD2 1 17 GLU H 6.100 3.000 6.100 5.202 3.725 5.464 . 0 0 "[ . 1]" 3
104 1 17 GLU H 1 18 ASN HB2 6.000 3.000 6.000 4.936 4.461 6.071 0.071 7 0 "[ . 1]" 3
105 1 17 GLU H 1 18 ASN HB3 6.000 3.000 6.000 4.907 4.257 6.023 0.023 3 0 "[ . 1]" 3
106 1 17 GLU HG2 1 18 ASN H 6.000 3.000 6.000 5.138 4.255 5.488 . 0 0 "[ . 1]" 3
107 1 17 GLU HG3 1 18 ASN H 6.000 3.000 6.000 4.625 4.332 5.330 . 0 0 "[ . 1]" 3
108 1 18 ASN HB2 1 19 TYR CZ 8.100 3.000 8.100 6.155 4.504 7.265 . 0 0 "[ . 1]" 3
109 1 18 ASN HB3 1 19 TYR CZ 8.100 3.000 8.100 5.067 3.854 6.000 . 0 0 "[ . 1]" 3
110 1 18 ASN HB2 1 19 TYR CG 8.100 3.000 8.100 5.813 4.289 6.457 . 0 0 "[ . 1]" 3
111 1 18 ASN HB3 1 19 TYR CG 8.100 3.000 8.100 4.789 3.929 5.818 . 0 0 "[ . 1]" 3
112 2 8 GLY HA2 2 9 SER H 4.400 3.000 4.400 3.599 2.961 3.716 0.039 4 0 "[ . 1]" 3
113 2 8 GLY HA3 2 9 SER H 4.400 3.000 4.400 2.843 2.661 2.889 0.339 10 0 "[ . 1]" 3
114 2 10 HIS HA 2 11 LEU H 4.300 3.000 4.300 3.499 3.465 3.583 . 0 0 "[ . 1]" 3
115 2 11 LEU HA 2 12 VAL H 4.300 3.000 4.300 3.461 3.363 3.563 . 0 0 "[ . 1]" 3
116 2 12 VAL HA 2 13 GLU H 4.300 3.000 4.300 3.617 3.565 3.642 . 0 0 "[ . 1]" 3
117 2 13 GLU HA 2 14 ALA H 4.300 3.000 4.300 3.504 3.345 3.552 . 0 0 "[ . 1]" 3
118 2 16 TYR HA 2 17 LEU H 4.300 3.000 4.300 3.504 3.404 3.579 . 0 0 "[ . 1]" 3
119 2 17 LEU HA 2 18 VAL H 4.300 3.000 4.300 3.521 3.429 3.628 . 0 0 "[ . 1]" 3
120 2 18 VAL HA 2 19 CYS H 4.300 3.000 4.300 3.500 3.348 3.610 . 0 0 "[ . 1]" 3
121 2 19 CYS HA 2 20 GLY H 4.300 3.000 4.300 3.446 2.930 3.733 0.070 8 0 "[ . 1]" 3
122 2 20 GLY HA2 2 21 GLU H 4.400 3.000 4.400 3.340 2.897 3.633 0.103 3 0 "[ . 1]" 3
123 2 20 GLY HA3 2 21 GLU H 4.400 3.000 4.400 3.088 2.790 3.596 0.210 10 0 "[ . 1]" 3
124 2 23 GLY HA2 2 24 PHE H 4.400 3.000 4.400 2.964 2.797 3.632 0.203 10 0 "[ . 1]" 3
125 2 23 GLY HA3 2 24 PHE H 4.400 3.000 4.400 3.607 2.895 3.773 0.105 7 0 "[ . 1]" 3
126 2 24 PHE HA 2 25 PHE H 4.300 3.000 4.300 2.889 2.725 3.619 0.275 8 0 "[ . 1]" 3
127 2 1 PHE HB2 2 2 VAL H 6.000 3.000 6.000 4.209 3.879 4.508 . 0 0 "[ . 1]" 3
128 2 1 PHE HB3 2 2 VAL H 6.000 3.000 6.000 4.237 3.755 4.565 . 0 0 "[ . 1]" 3
129 2 3 ASN HB2 2 4 GLN H 6.000 3.000 6.000 4.311 3.602 4.600 . 0 0 "[ . 1]" 3
130 2 3 ASN HB3 2 4 GLN H 6.000 3.000 6.000 4.291 2.915 4.711 0.085 4 0 "[ . 1]" 3
131 2 4 GLN HB2 2 5 HIS H 6.000 3.000 6.000 4.148 3.752 4.747 . 0 0 "[ . 1]" 3
132 2 4 GLN HB3 2 5 HIS H 6.000 3.000 6.000 3.649 2.986 4.446 0.014 7 0 "[ . 1]" 3
133 2 5 HIS HB2 2 6 LEU H 6.000 3.000 6.000 4.321 3.639 4.454 . 0 0 "[ . 1]" 3
134 2 5 HIS HB3 2 6 LEU H 6.000 3.000 6.000 4.150 2.954 4.478 0.046 3 0 "[ . 1]" 3
135 2 6 LEU HB2 2 7 CYS H 6.000 3.000 6.000 4.342 3.893 4.519 . 0 0 "[ . 1]" 3
136 2 6 LEU HB3 2 7 CYS H 6.000 3.000 6.000 3.795 2.992 4.173 0.008 2 0 "[ . 1]" 3
137 2 7 CYS HB2 2 8 GLY H 6.000 3.000 6.000 4.270 3.989 4.588 . 0 0 "[ . 1]" 3
138 2 7 CYS HB3 2 8 GLY H 6.000 3.000 6.000 3.752 2.929 4.497 0.071 7 0 "[ . 1]" 3
139 2 9 SER HB2 2 10 HIS H 5.100 3.000 5.100 3.260 2.906 3.728 0.094 10 0 "[ . 1]" 3
140 2 9 SER HB3 2 10 HIS H 5.100 3.000 5.100 3.790 3.629 4.097 . 0 0 "[ . 1]" 3
141 2 10 HIS HB2 2 11 LEU H 6.000 3.000 6.000 3.001 2.895 3.107 0.105 10 0 "[ . 1]" 3
142 2 10 HIS HB3 2 11 LEU H 6.000 3.000 6.000 3.907 3.703 4.108 . 0 0 "[ . 1]" 3
143 2 11 LEU HB2 2 12 VAL H 6.000 3.000 6.000 2.951 2.910 2.977 0.090 10 0 "[ . 1]" 3
144 2 11 LEU HB3 2 12 VAL H 6.000 3.000 6.000 3.896 3.552 4.039 . 0 0 "[ . 1]" 3
145 2 13 GLU HB2 2 14 ALA H 6.000 3.000 6.000 3.675 2.953 4.035 0.047 7 0 "[ . 1]" 3
146 2 13 GLU HB3 2 14 ALA H 6.000 3.000 6.000 3.209 2.930 4.057 0.070 2 0 "[ . 1]" 3
147 2 14 ALA CB 2 15 LEU H 4.400 3.000 4.400 3.080 2.793 3.280 0.207 10 0 "[ . 1]" 3
148 2 15 LEU HB2 2 16 TYR H 6.000 3.000 6.000 3.757 2.958 4.308 0.042 9 0 "[ . 1]" 3
149 2 15 LEU HB3 2 16 TYR H 6.000 3.000 6.000 3.170 2.853 4.087 0.147 3 0 "[ . 1]" 3
150 2 16 TYR HB2 2 17 LEU H 4.400 3.000 4.400 3.126 2.908 3.747 0.092 2 0 "[ . 1]" 3
151 2 16 TYR HB3 2 17 LEU H 4.400 3.000 4.400 3.670 2.911 4.089 0.089 10 0 "[ . 1]" 3
152 2 17 LEU HB2 2 18 VAL H 4.400 3.000 4.400 4.146 4.048 4.263 . 0 0 "[ . 1]" 3
153 2 17 LEU HB3 2 18 VAL H 4.400 3.000 4.400 3.024 2.941 3.212 0.059 2 0 "[ . 1]" 3
154 2 19 CYS HB2 2 20 GLY H 6.000 3.000 6.000 3.188 2.800 4.239 0.200 4 0 "[ . 1]" 3
155 2 19 CYS HB3 2 20 GLY H 6.000 3.000 6.000 3.742 3.111 4.605 . 0 0 "[ . 1]" 3
156 2 21 GLU HB2 2 22 ARG H 6.000 3.000 6.000 4.347 4.142 4.510 . 0 0 "[ . 1]" 3
157 2 21 GLU HB3 2 22 ARG H 6.000 3.000 6.000 4.430 4.340 4.689 . 0 0 "[ . 1]" 3
158 2 22 ARG HB2 2 23 GLY H 6.000 3.000 6.000 3.947 2.908 4.622 0.092 10 0 "[ . 1]" 3
159 2 22 ARG HB3 2 23 GLY H 6.000 3.000 6.000 4.169 3.641 4.570 . 0 0 "[ . 1]" 3
160 2 24 PHE HB2 2 25 PHE H 5.100 3.000 5.100 3.027 2.697 4.107 0.303 10 0 "[ . 1]" 3
161 2 24 PHE HB3 2 25 PHE H 5.100 3.000 5.100 4.168 3.888 4.869 . 0 0 "[ . 1]" 3
162 2 25 PHE HB2 2 26 TYR H 6.000 3.000 6.000 3.889 2.919 4.621 0.081 1 0 "[ . 1]" 3
163 2 25 PHE HB3 2 26 TYR H 6.000 3.000 6.000 3.917 2.881 4.543 0.119 10 0 "[ . 1]" 3
164 2 26 TYR HB2 2 27 THR H 5.100 3.000 5.100 4.084 2.986 4.678 0.014 8 0 "[ . 1]" 3
165 2 26 TYR HB3 2 27 THR H 5.100 3.000 5.100 4.037 3.266 4.473 . 0 0 "[ . 1]" 3
166 2 28 PRO HB2 2 29 LYS H 6.000 3.000 6.000 4.005 2.887 4.445 0.113 7 0 "[ . 1]" 3
167 2 28 PRO HB3 2 29 LYS H 6.000 3.000 6.000 3.861 2.988 4.637 0.012 2 0 "[ . 1]" 3
168 2 29 LYS HB2 2 30 THR H 4.400 3.000 4.400 4.324 4.092 4.420 0.020 8 0 "[ . 1]" 3
169 2 29 LYS HB3 2 30 THR H 4.400 3.000 4.400 4.145 3.149 4.423 0.023 8 0 "[ . 1]" 3
170 2 4 GLN H 2 5 HIS H 4.300 3.000 4.300 3.866 2.927 4.383 0.083 9 0 "[ . 1]" 3
171 2 9 SER H 2 10 HIS H 4.300 3.000 4.300 3.047 2.863 3.506 0.137 10 0 "[ . 1]" 3
172 2 24 PHE H 2 25 PHE H 4.300 3.000 4.300 4.347 3.548 4.512 0.212 9 0 "[ . 1]" 3
173 2 25 PHE H 2 26 TYR H 4.300 3.000 4.300 4.065 2.987 4.458 0.158 10 0 "[ . 1]" 3
174 2 9 SER HA 2 12 VAL H 4.300 3.000 4.300 3.881 3.286 4.238 . 0 0 "[ . 1]" 3
175 2 9 SER HA 2 12 VAL CG1 6.100 3.000 6.100 4.382 3.459 5.088 . 0 0 "[ . 1]" 3
176 2 9 SER HA 2 12 VAL CG2 6.100 3.000 6.100 4.657 3.150 5.640 . 0 0 "[ . 1]" 3
177 2 9 SER HB2 2 12 VAL H 6.000 3.000 6.000 5.733 5.462 6.017 0.017 3 0 "[ . 1]" 3
178 2 9 SER HB3 2 12 VAL H 6.000 3.000 6.000 5.787 5.196 6.072 0.072 5 0 "[ . 1]" 3
179 2 9 SER HB2 2 12 VAL CG1 8.700 3.000 8.700 6.915 6.344 8.014 . 0 0 "[ . 1]" 3
180 2 9 SER HB3 2 12 VAL CG1 8.700 3.000 8.700 6.518 5.364 7.381 . 0 0 "[ . 1]" 3
181 2 9 SER HB2 2 12 VAL CG2 8.700 3.000 8.700 7.324 6.072 8.370 . 0 0 "[ . 1]" 3
182 2 9 SER HB3 2 12 VAL CG2 8.700 3.000 8.700 6.979 5.712 7.959 . 0 0 "[ . 1]" 3
183 2 10 HIS HA 2 13 GLU HB2 6.000 3.000 6.000 3.160 2.918 3.467 0.082 4 0 "[ . 1]" 3
184 2 10 HIS HA 2 13 GLU HB3 6.000 3.000 6.000 3.307 2.871 4.639 0.129 9 0 "[ . 1]" 3
185 2 10 HIS HA 2 13 GLU HG2 6.000 3.000 6.000 5.238 4.712 5.622 . 0 0 "[ . 1]" 3
186 2 10 HIS HA 2 13 GLU HG3 6.000 3.000 6.000 4.771 3.228 5.650 . 0 0 "[ . 1]" 3
187 2 10 HIS H 2 13 GLU H 4.300 3.000 4.300 4.427 4.390 4.484 0.184 10 0 "[ . 1]" 3
188 2 11 LEU HA 2 14 ALA H 4.300 3.000 4.300 3.614 3.193 3.814 . 0 0 "[ . 1]" 3
189 2 12 VAL HA 2 15 LEU H 4.300 3.000 4.300 3.539 3.349 3.898 . 0 0 "[ . 1]" 3
190 2 12 VAL HA 2 15 LEU CD1 7.000 3.000 7.000 4.854 4.373 5.577 . 0 0 "[ . 1]" 3
191 2 12 VAL HA 2 15 LEU CD2 7.000 3.000 7.000 4.947 3.598 5.913 . 0 0 "[ . 1]" 3
192 2 12 VAL HA 2 15 LEU HB2 6.000 3.000 6.000 4.252 2.965 5.525 0.035 8 0 "[ . 1]" 3
193 2 12 VAL HA 2 15 LEU HB3 6.000 3.000 6.000 3.704 2.885 5.301 0.115 2 0 "[ . 1]" 3
194 2 13 GLU HA 2 16 TYR H 4.300 3.000 4.300 4.001 3.749 4.171 . 0 0 "[ . 1]" 3
195 2 13 GLU HA 2 16 TYR CG 4.800 3.000 4.800 4.523 4.306 4.952 0.152 10 0 "[ . 1]" 3
196 2 13 GLU HB2 2 16 TYR CG 8.100 3.000 8.100 7.035 6.660 7.438 . 0 0 "[ . 1]" 3
197 2 13 GLU HB3 2 16 TYR CG 8.100 3.000 8.100 7.296 6.962 7.851 . 0 0 "[ . 1]" 3
198 2 13 GLU HG2 2 16 TYR CG 8.100 3.000 8.100 6.781 6.166 7.859 . 0 0 "[ . 1]" 3
199 2 13 GLU HG3 2 16 TYR CG 8.100 3.000 8.100 7.337 6.409 7.895 . 0 0 "[ . 1]" 3
200 2 13 GLU HA 2 16 TYR HB2 5.100 3.000 5.100 3.093 2.891 4.132 0.109 2 0 "[ . 1]" 3
201 2 13 GLU HA 2 16 TYR HB3 5.100 3.000 5.100 4.335 3.073 4.875 . 0 0 "[ . 1]" 3
202 2 14 ALA CB 2 17 LEU H 5.300 3.000 5.300 5.054 4.723 5.267 . 0 0 "[ . 1]" 3
203 2 15 LEU HA 2 18 VAL CG1 7.000 3.000 7.000 5.036 4.469 5.662 . 0 0 "[ . 1]" 3
204 2 15 LEU HA 2 18 VAL CG2 7.000 3.000 7.000 4.384 4.070 5.025 . 0 0 "[ . 1]" 3
205 2 1 PHE CZ 2 3 ASN HA 6.400 3.000 6.400 5.677 3.395 6.496 0.096 10 0 "[ . 1]" 3
206 2 2 VAL CG1 2 3 ASN H 7.000 3.000 7.000 4.023 3.700 4.631 . 0 0 "[ . 1]" 3
207 2 2 VAL CG2 2 3 ASN H 7.000 3.000 7.000 3.741 3.184 4.119 . 0 0 "[ . 1]" 3
208 2 1 PHE HA 2 2 VAL CG1 7.000 3.000 7.000 4.780 4.615 5.037 . 0 0 "[ . 1]" 3
209 2 1 PHE HA 2 2 VAL CG2 7.000 3.000 7.000 4.672 4.305 5.472 . 0 0 "[ . 1]" 3
210 2 4 GLN HA 2 5 HIS HD2 4.300 3.000 4.300 4.148 3.677 4.347 0.047 4 0 "[ . 1]" 3
211 2 6 LEU CD1 2 7 CYS H 7.000 3.000 7.000 6.111 5.613 6.371 . 0 0 "[ . 1]" 3
212 2 6 LEU CD2 2 7 CYS H 7.000 3.000 7.000 4.914 3.900 5.355 . 0 0 "[ . 1]" 3
213 2 6 LEU HA 2 10 HIS HB2 6.000 3.000 6.000 3.405 2.937 4.742 0.063 4 0 "[ . 1]" 3
214 2 6 LEU HA 2 10 HIS HB3 6.000 3.000 6.000 4.720 4.100 5.993 . 0 0 "[ . 1]" 3
215 2 6 LEU HB2 2 10 HIS HB2 7.700 3.000 7.700 4.972 4.397 5.802 . 0 0 "[ . 1]" 3
216 2 6 LEU HB3 2 10 HIS HB2 7.700 3.000 7.700 3.585 2.975 4.889 0.025 2 0 "[ . 1]" 3
217 2 6 LEU HB2 2 10 HIS HB3 7.700 3.000 7.700 5.912 5.537 7.081 . 0 0 "[ . 1]" 3
218 2 6 LEU HB3 2 10 HIS HB3 7.700 3.000 7.700 4.536 4.090 6.010 . 0 0 "[ . 1]" 3
219 2 6 LEU HG 2 10 HIS HB2 6.000 3.000 6.000 4.918 3.937 5.311 . 0 0 "[ . 1]" 3
220 2 6 LEU HG 2 10 HIS HB3 6.000 3.000 6.000 5.413 4.154 5.990 . 0 0 "[ . 1]" 3
221 2 6 LEU HB3 2 11 LEU HA 6.000 3.000 6.000 5.093 4.824 5.562 . 0 0 "[ . 1]" 3
222 2 6 LEU CD1 2 11 LEU HA 7.000 3.000 7.000 6.404 5.336 6.929 . 0 0 "[ . 1]" 3
223 2 6 LEU CD2 2 11 LEU HA 7.000 3.000 7.000 5.883 4.222 6.650 . 0 0 "[ . 1]" 3
224 2 6 LEU HB2 2 11 LEU CD1 8.700 3.000 8.700 4.599 3.193 5.560 . 0 0 "[ . 1]" 3
225 2 6 LEU HB3 2 11 LEU CD1 8.700 3.000 8.700 3.957 2.978 4.525 0.022 7 0 "[ . 1]" 3
226 2 6 LEU HB2 2 11 LEU CD2 8.700 3.000 8.700 4.271 2.972 5.828 0.028 2 0 "[ . 1]" 3
227 2 6 LEU HB3 2 11 LEU CD2 8.700 3.000 8.700 3.324 2.996 5.044 0.004 3 0 "[ . 1]" 3
228 2 7 CYS H 2 10 HIS HB2 6.000 3.000 6.000 4.008 3.022 4.376 . 0 0 "[ . 1]" 3
229 2 7 CYS H 2 10 HIS HB3 6.000 3.000 6.000 5.646 4.658 6.057 0.057 5 0 "[ . 1]" 3
230 2 7 CYS HA 2 11 LEU CD1 7.000 3.000 7.000 4.563 3.035 5.983 . 0 0 "[ . 1]" 3
231 2 7 CYS HA 2 11 LEU CD2 7.000 3.000 7.000 4.912 3.641 5.934 . 0 0 "[ . 1]" 3
232 2 8 GLY HA2 2 10 HIS H 6.000 3.000 6.000 4.317 4.101 4.876 . 0 0 "[ . 1]" 3
233 2 8 GLY HA3 2 10 HIS H 6.000 3.000 6.000 4.602 4.176 4.735 . 0 0 "[ . 1]" 3
234 2 9 SER HB2 2 10 HIS HD2 6.000 3.000 6.000 4.108 2.966 5.562 0.034 9 0 "[ . 1]" 3
235 2 9 SER HB3 2 10 HIS HD2 6.000 3.000 6.000 4.955 4.226 5.648 . 0 0 "[ . 1]" 3
236 2 11 LEU CD1 2 12 VAL H 7.000 3.000 7.000 5.332 4.781 5.540 . 0 0 "[ . 1]" 3
237 2 11 LEU CD2 2 12 VAL H 7.000 3.000 7.000 5.169 4.550 5.643 . 0 0 "[ . 1]" 3
238 2 12 VAL CG1 2 16 TYR H 7.000 3.000 7.000 5.411 5.231 5.730 . 0 0 "[ . 1]" 3
239 2 12 VAL CG2 2 16 TYR H 7.000 3.000 7.000 5.947 4.832 6.631 . 0 0 "[ . 1]" 3
240 2 12 VAL CG1 2 13 GLU H 5.400 3.000 5.400 3.480 2.927 3.953 0.073 2 0 "[ . 1]" 3
241 2 12 VAL CG2 2 13 GLU H 5.400 3.000 5.400 4.427 4.223 4.603 . 0 0 "[ . 1]" 3
242 2 12 VAL CG1 2 16 TYR CZ 5.400 3.000 5.400 4.376 3.511 5.672 0.272 10 0 "[ . 1]" 3
243 2 12 VAL CG2 2 16 TYR CZ 5.400 3.000 5.400 4.927 3.676 5.706 0.306 10 0 "[ . 1]" 3
244 2 12 VAL CG1 2 16 TYR CG 6.100 3.000 6.100 4.623 4.243 5.386 . 0 0 "[ . 1]" 3
245 2 12 VAL CG2 2 16 TYR CG 6.100 3.000 6.100 5.663 4.481 6.178 0.078 4 0 "[ . 1]" 3
246 2 12 VAL CG1 2 13 GLU HG2 8.700 3.000 8.700 5.888 5.085 7.125 . 0 0 "[ . 1]" 3
247 2 12 VAL CG2 2 13 GLU HG2 8.700 3.000 8.700 7.741 6.635 8.776 0.076 8 0 "[ . 1]" 3
248 2 12 VAL CG1 2 13 GLU HG3 8.700 3.000 8.700 6.147 4.092 7.260 . 0 0 "[ . 1]" 3
249 2 12 VAL CG2 2 13 GLU HG3 8.700 3.000 8.700 7.864 5.030 8.749 0.049 8 0 "[ . 1]" 3
250 2 12 VAL CG1 2 16 TYR HB2 8.700 3.000 8.700 4.896 3.949 5.225 . 0 0 "[ . 1]" 3
251 2 12 VAL CG2 2 16 TYR HB2 8.700 3.000 8.700 6.166 3.522 6.838 . 0 0 "[ . 1]" 3
252 2 12 VAL CG1 2 24 PHE CZ 7.500 3.000 7.500 7.053 6.264 7.489 . 0 0 "[ . 1]" 3
253 2 12 VAL HA 2 24 PHE CZ 6.400 3.000 6.400 6.005 5.003 6.405 0.005 1 0 "[ . 1]" 3
254 2 12 VAL CG1 2 26 TYR CG 8.200 3.000 8.200 6.552 4.439 8.003 . 0 0 "[ . 1]" 3
255 2 12 VAL CG2 2 26 TYR CG 8.200 3.000 8.200 5.391 4.091 7.186 . 0 0 "[ . 1]" 3
256 2 12 VAL CG1 2 26 TYR CZ 8.200 3.000 8.200 5.613 4.012 6.603 . 0 0 "[ . 1]" 3
257 2 12 VAL CG2 2 26 TYR CZ 8.200 3.000 8.200 4.525 3.787 6.388 . 0 0 "[ . 1]" 3
258 2 13 GLU H 2 14 ALA CB 5.300 3.000 5.300 5.173 5.032 5.280 . 0 0 "[ . 1]" 3
259 2 14 ALA CB 2 18 VAL CG1 8.000 3.000 8.000 7.219 6.647 7.877 . 0 0 "[ . 1]" 3
260 2 14 ALA CB 2 18 VAL CG2 8.000 3.000 8.000 5.209 4.757 5.698 . 0 0 "[ . 1]" 3
261 2 15 LEU CD1 2 16 TYR H 7.000 3.000 7.000 4.928 4.077 5.258 . 0 0 "[ . 1]" 3
262 2 15 LEU CD2 2 16 TYR H 7.000 3.000 7.000 4.370 3.371 5.513 . 0 0 "[ . 1]" 3
263 2 15 LEU H 2 16 TYR HB2 6.000 3.000 6.000 4.599 4.285 4.808 . 0 0 "[ . 1]" 3
264 2 15 LEU H 2 16 TYR HB3 6.000 3.000 6.000 5.920 4.927 6.091 0.091 1 0 "[ . 1]" 3
265 2 15 LEU HA 2 19 CYS H 4.300 3.000 4.300 3.663 2.941 4.178 0.059 9 0 "[ . 1]" 3
266 2 15 LEU HB2 2 24 PHE CG 8.100 3.000 8.100 6.582 5.099 8.237 0.137 3 0 "[ . 1]" 3
267 2 15 LEU HB3 2 24 PHE CG 8.100 3.000 8.100 5.885 3.741 8.136 0.036 7 0 "[ . 1]" 3
268 2 15 LEU HB2 2 24 PHE CZ 8.100 3.000 8.100 6.062 4.855 7.039 . 0 0 "[ . 1]" 3
269 2 15 LEU HB3 2 24 PHE CZ 8.100 3.000 8.100 5.161 3.815 6.955 . 0 0 "[ . 1]" 3
270 2 15 LEU CD1 2 26 TYR CG 9.100 3.000 9.100 7.013 5.483 8.603 . 0 0 "[ . 1]" 3
271 2 15 LEU CD2 2 26 TYR CG 9.100 3.000 9.100 6.691 3.721 8.987 . 0 0 "[ . 1]" 3
272 2 15 LEU CD1 2 24 PHE CZ 8.200 3.000 8.200 5.505 3.424 7.583 . 0 0 "[ . 1]" 3
273 2 15 LEU CD2 2 24 PHE CZ 8.200 3.000 8.200 4.522 3.150 6.295 . 0 0 "[ . 1]" 3
274 2 15 LEU CD1 2 24 PHE CG 8.200 3.000 8.200 5.575 4.179 7.093 . 0 0 "[ . 1]" 3
275 2 15 LEU CD2 2 24 PHE CG 8.200 3.000 8.200 4.655 3.349 7.080 . 0 0 "[ . 1]" 3
276 2 15 LEU CD1 2 24 PHE HB2 8.700 3.000 8.700 5.704 4.153 7.976 . 0 0 "[ . 1]" 3
277 2 15 LEU CD2 2 24 PHE HB2 8.700 3.000 8.700 5.144 3.615 7.647 . 0 0 "[ . 1]" 3
278 2 15 LEU CD1 2 24 PHE HB3 8.700 3.000 8.700 6.282 3.977 7.986 . 0 0 "[ . 1]" 3
279 2 15 LEU CD2 2 24 PHE HB3 8.700 3.000 8.700 5.488 3.760 8.090 . 0 0 "[ . 1]" 3
280 2 15 LEU CD1 2 26 TYR CZ 9.100 3.000 9.100 7.986 6.271 9.138 0.038 3 0 "[ . 1]" 3
281 2 15 LEU CD2 2 26 TYR CZ 9.100 3.000 9.100 7.943 5.268 9.169 0.069 3 0 "[ . 1]" 3
282 2 16 TYR HA 2 24 PHE CZ 4.800 3.000 4.800 3.918 2.976 4.466 0.024 7 0 "[ . 1]" 3
283 2 16 TYR HA 2 24 PHE CG 5.500 3.000 5.500 5.393 5.123 5.637 0.137 10 0 "[ . 1]" 3
284 2 16 TYR CG 2 17 LEU H 6.400 3.000 6.400 4.653 4.607 4.745 . 0 0 "[ . 1]" 3
285 2 16 TYR CG 2 17 LEU HB2 8.100 3.000 8.100 6.297 5.704 6.619 . 0 0 "[ . 1]" 3
286 2 16 TYR CG 2 17 LEU HB3 8.100 3.000 8.100 6.829 6.586 7.034 . 0 0 "[ . 1]" 3
287 2 16 TYR HB2 2 18 VAL CG2 8.700 3.000 8.700 7.890 7.671 8.190 . 0 0 "[ . 1]" 3
288 2 16 TYR HB3 2 18 VAL CG2 8.700 3.000 8.700 8.412 7.643 8.730 0.030 4 0 "[ . 1]" 3
289 2 17 LEU CD1 2 18 VAL CG1 8.800 3.000 8.800 7.040 6.055 8.225 . 0 0 "[ . 1]" 3
290 2 17 LEU CD2 2 18 VAL CG1 8.800 3.000 8.800 7.823 7.295 8.311 . 0 0 "[ . 1]" 3
291 2 17 LEU CD1 2 18 VAL CG2 8.800 3.000 8.800 5.418 4.233 6.763 . 0 0 "[ . 1]" 3
292 2 17 LEU CD2 2 18 VAL CG2 8.800 3.000 8.800 6.092 5.078 6.725 . 0 0 "[ . 1]" 3
293 2 17 LEU CD1 2 18 VAL H 6.100 3.000 6.100 4.714 3.632 5.473 . 0 0 "[ . 1]" 3
294 2 17 LEU CD2 2 18 VAL H 6.100 3.000 6.100 5.277 4.885 5.694 . 0 0 "[ . 1]" 3
295 2 17 LEU H 2 18 VAL CG1 7.000 3.000 7.000 6.442 6.294 6.617 . 0 0 "[ . 1]" 3
296 2 17 LEU H 2 18 VAL CG2 7.000 3.000 7.000 4.918 4.648 5.173 . 0 0 "[ . 1]" 3
297 2 18 VAL CG1 2 19 CYS H 6.100 3.000 6.100 4.087 3.278 5.065 . 0 0 "[ . 1]" 3
298 2 18 VAL CG2 2 19 CYS H 6.100 3.000 6.100 4.368 3.963 4.786 . 0 0 "[ . 1]" 3
299 2 18 VAL CG1 2 19 CYS HA 7.000 3.000 7.000 4.796 4.501 5.328 . 0 0 "[ . 1]" 3
300 2 18 VAL CG2 2 19 CYS HA 7.000 3.000 7.000 6.223 6.140 6.368 . 0 0 "[ . 1]" 3
301 2 19 CYS HA 2 22 ARG HB2 5.100 3.000 5.100 4.443 3.284 5.233 0.133 10 0 "[ . 1]" 3
302 2 19 CYS HA 2 22 ARG HB3 5.100 3.000 5.100 4.137 3.084 5.078 . 0 0 "[ . 1]" 3
303 2 20 GLY HA2 2 22 ARG H 5.100 3.000 5.100 4.551 3.528 5.112 0.012 5 0 "[ . 1]" 3
304 2 20 GLY HA3 2 22 ARG H 5.100 3.000 5.100 4.509 4.176 4.834 . 0 0 "[ . 1]" 3
305 2 22 ARG HD2 2 23 GLY H 6.000 3.000 6.000 5.134 3.645 6.029 0.029 9 0 "[ . 1]" 3
306 2 22 ARG HD3 2 23 GLY H 6.000 3.000 6.000 4.696 3.432 5.200 . 0 0 "[ . 1]" 3
307 2 23 GLY HA2 2 24 PHE CG 8.100 3.000 8.100 5.574 4.730 6.029 . 0 0 "[ . 1]" 3
308 2 23 GLY HA3 2 24 PHE CG 8.100 3.000 8.100 6.218 5.668 6.479 . 0 0 "[ . 1]" 3
309 2 24 PHE CG 2 25 PHE H 6.400 3.000 6.400 3.667 2.898 4.995 0.102 10 0 "[ . 1]" 3
310 2 24 PHE HB2 2 25 PHE CG 6.500 3.000 6.500 6.222 5.476 6.725 0.225 4 0 "[ . 1]" 3
311 2 24 PHE CG 2 25 PHE HA 6.400 3.000 6.400 4.801 4.454 5.523 . 0 0 "[ . 1]" 3
312 2 25 PHE CG 2 26 TYR H 6.400 3.000 6.400 4.058 3.407 4.898 . 0 0 "[ . 1]" 3
313 2 25 PHE CG 2 27 THR CG2 7.400 3.000 7.400 6.678 4.048 7.430 0.030 3 0 "[ . 1]" 3
314 2 26 TYR CG 2 28 PRO HA 6.400 3.000 6.400 6.201 5.825 6.515 0.115 10 0 "[ . 1]" 3
315 2 26 TYR CZ 2 28 PRO HA 6.400 3.000 6.400 5.876 4.431 6.649 0.249 10 0 "[ . 1]" 3
316 2 26 TYR CG 2 28 PRO HD2 8.100 3.000 8.100 4.720 3.689 5.573 . 0 0 "[ . 1]" 3
317 2 26 TYR CG 2 28 PRO HD3 8.100 3.000 8.100 3.413 2.986 3.899 0.014 8 0 "[ . 1]" 3
318 2 26 TYR CZ 2 28 PRO HD2 8.100 3.000 8.100 5.094 4.584 6.145 . 0 0 "[ . 1]" 3
319 2 26 TYR CZ 2 28 PRO HD3 8.100 3.000 8.100 4.062 3.272 4.977 . 0 0 "[ . 1]" 3
320 2 26 TYR CZ 2 28 PRO HB2 8.100 3.000 8.100 5.931 4.968 6.729 . 0 0 "[ . 1]" 3
321 2 26 TYR CZ 2 28 PRO HB3 8.100 3.000 8.100 5.105 3.220 6.348 . 0 0 "[ . 1]" 3
322 2 26 TYR CZ 2 28 PRO HG2 8.100 3.000 8.100 4.598 3.793 5.573 . 0 0 "[ . 1]" 3
323 2 26 TYR CZ 2 28 PRO HG3 8.100 3.000 8.100 3.927 3.121 4.316 . 0 0 "[ . 1]" 3
324 2 26 TYR CG 2 27 THR HA 6.400 3.000 6.400 5.241 4.931 5.510 . 0 0 "[ . 1]" 3
325 2 27 THR HA 2 28 PRO HB2 6.000 3.000 6.000 5.432 4.805 6.036 0.036 7 0 "[ . 1]" 3
326 2 27 THR HA 2 28 PRO HB3 6.000 3.000 6.000 5.806 5.383 6.024 0.024 5 0 "[ . 1]" 3
327 2 27 THR CG2 2 28 PRO HD2 7.000 3.000 7.000 5.585 5.066 6.139 . 0 0 "[ . 1]" 3
328 2 27 THR CG2 2 28 PRO HD3 7.000 3.000 7.000 5.149 4.825 5.450 . 0 0 "[ . 1]" 3
329 2 27 THR HA 2 28 PRO HD2 4.400 3.000 4.400 2.934 2.731 3.456 0.269 10 0 "[ . 1]" 3
330 2 27 THR HA 2 28 PRO HD3 4.400 3.000 4.400 3.212 2.884 3.664 0.116 4 0 "[ . 1]" 3
331 2 27 THR HB 2 28 PRO HD2 6.000 3.000 6.000 5.111 4.962 5.520 . 0 0 "[ . 1]" 3
332 2 27 THR HB 2 28 PRO HD3 6.000 3.000 6.000 5.129 4.901 5.310 . 0 0 "[ . 1]" 3
333 1 6 CYS HA 2 11 LEU CD1 6.100 3.000 6.100 4.708 2.975 6.067 0.025 1 0 "[ . 1]" 3
334 1 6 CYS HA 2 11 LEU CD2 6.100 3.000 6.100 5.155 3.888 6.119 0.019 9 0 "[ . 1]" 3
335 1 7 CYS HA 2 11 LEU CD1 7.000 3.000 7.000 5.300 3.774 6.310 . 0 0 "[ . 1]" 3
336 1 7 CYS HA 2 11 LEU CD2 7.000 3.000 7.000 5.531 3.824 6.692 . 0 0 "[ . 1]" 3
337 1 7 CYS H 2 11 LEU CD1 7.000 3.000 7.000 4.790 2.957 5.599 0.043 3 0 "[ . 1]" 3
338 1 7 CYS H 2 11 LEU CD2 7.000 3.000 7.000 5.187 4.033 7.079 0.079 4 0 "[ . 1]" 3
339 1 7 CYS HB2 2 6 LEU HA 6.000 3.000 6.000 5.563 4.787 6.131 0.131 10 0 "[ . 1]" 3
340 1 11 CYS HB2 2 6 LEU CD1 7.800 3.000 7.800 4.505 3.553 5.397 . 0 0 "[ . 1]" 3
341 1 11 CYS HB3 2 6 LEU CD1 7.800 3.000 7.800 5.078 4.023 6.062 . 0 0 "[ . 1]" 3
342 1 11 CYS HB2 2 6 LEU CD2 7.800 3.000 7.800 6.434 5.690 7.366 . 0 0 "[ . 1]" 3
343 1 11 CYS HB3 2 6 LEU CD2 7.800 3.000 7.800 6.888 5.977 7.416 . 0 0 "[ . 1]" 3
344 1 13 LEU CD1 2 1 PHE HA 7.000 3.000 7.000 5.748 4.679 6.997 . 0 0 "[ . 1]" 3
345 1 13 LEU CD2 2 1 PHE HA 7.000 3.000 7.000 6.532 5.761 7.048 0.048 3 0 "[ . 1]" 3
346 1 16 LEU HA 2 15 LEU CD1 7.000 3.000 7.000 4.806 3.107 6.563 . 0 0 "[ . 1]" 3
347 1 16 LEU HA 2 15 LEU CD2 7.000 3.000 7.000 5.810 4.513 6.816 . 0 0 "[ . 1]" 3
348 1 17 GLU HB2 2 18 VAL CG1 8.700 3.000 8.700 6.510 5.404 8.478 . 0 0 "[ . 1]" 3
349 1 17 GLU HB3 2 18 VAL CG1 8.700 3.000 8.700 5.793 3.883 8.028 . 0 0 "[ . 1]" 3
350 1 17 GLU HG2 2 18 VAL CG1 8.700 3.000 8.700 4.358 3.256 6.006 . 0 0 "[ . 1]" 3
351 1 17 GLU HG3 2 18 VAL CG1 8.700 3.000 8.700 4.914 4.021 6.205 . 0 0 "[ . 1]" 3
352 1 17 GLU HG2 2 18 VAL CG2 8.700 3.000 8.700 5.652 3.204 7.847 . 0 0 "[ . 1]" 3
353 1 17 GLU HG3 2 18 VAL CG2 8.700 3.000 8.700 5.884 3.995 7.560 . 0 0 "[ . 1]" 3
354 1 19 TYR HB2 2 15 LEU CD1 8.700 3.000 8.700 4.386 4.091 4.969 . 0 0 "[ . 1]" 3
355 1 19 TYR HB3 2 15 LEU CD1 8.700 3.000 8.700 4.582 3.359 5.897 . 0 0 "[ . 1]" 3
356 1 19 TYR HB2 2 15 LEU CD2 8.700 3.000 8.700 4.335 3.316 5.383 . 0 0 "[ . 1]" 3
357 1 19 TYR HB3 2 15 LEU CD2 8.700 3.000 8.700 4.359 3.832 5.914 . 0 0 "[ . 1]" 3
358 1 19 TYR CZ 2 15 LEU HB2 6.200 3.000 6.200 5.506 4.870 6.237 0.037 9 0 "[ . 1]" 3
359 1 19 TYR CZ 2 15 LEU HB3 6.200 3.000 6.200 6.044 5.251 6.358 0.158 10 0 "[ . 1]" 3
360 1 19 TYR CZ 2 15 LEU CD1 8.200 3.000 8.200 4.678 3.995 5.850 . 0 0 "[ . 1]" 3
361 1 19 TYR CZ 2 15 LEU CD2 8.200 3.000 8.200 5.383 3.647 6.905 . 0 0 "[ . 1]" 3
362 1 19 TYR CG 2 15 LEU HB2 6.500 3.000 6.500 4.987 3.703 6.216 . 0 0 "[ . 1]" 3
363 1 19 TYR CG 2 15 LEU HB3 6.500 3.000 6.500 5.414 4.609 6.348 . 0 0 "[ . 1]" 3
364 1 19 TYR CG 2 15 LEU CD1 7.500 3.000 7.500 4.197 3.707 4.937 . 0 0 "[ . 1]" 3
365 1 19 TYR CG 2 15 LEU CD2 7.500 3.000 7.500 4.487 3.449 5.271 . 0 0 "[ . 1]" 3
366 1 19 TYR H 2 15 LEU CD2 7.000 3.000 7.000 6.396 5.163 6.985 . 0 0 "[ . 1]" 3
367 1 19 TYR HB2 2 24 PHE CG 8.100 3.000 8.100 5.650 4.620 6.599 . 0 0 "[ . 1]" 3
368 1 19 TYR HB3 2 24 PHE CG 8.100 3.000 8.100 4.418 3.704 5.618 . 0 0 "[ . 1]" 3
369 1 19 TYR CG 2 24 PHE HB2 7.200 3.000 7.200 4.957 3.604 7.206 0.006 7 0 "[ . 1]" 3
370 1 19 TYR CG 2 24 PHE HB3 7.200 3.000 7.200 5.514 4.803 6.808 . 0 0 "[ . 1]" 3
371 1 20 CYS HB2 2 22 ARG HB2 7.700 3.000 7.700 6.549 5.180 7.327 . 0 0 "[ . 1]" 3
372 1 20 CYS HB3 2 22 ARG HB2 7.700 3.000 7.700 5.536 3.491 7.242 . 0 0 "[ . 1]" 3
373 1 20 CYS HB2 2 22 ARG HB3 7.700 3.000 7.700 6.229 4.636 7.434 . 0 0 "[ . 1]" 3
374 1 20 CYS HB3 2 22 ARG HB3 7.700 3.000 7.700 5.214 2.980 7.753 0.053 7 0 "[ . 1]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 9
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 1.553
_Distance_constraint_stats_list.Viol_max 0.045
_Distance_constraint_stats_list.Viol_rms 0.0073
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0173
_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 6 CYS 0.033 0.024 10 0 "[ . 1]"
1 7 CYS 0.005 0.003 4 0 "[ . 1]"
1 11 CYS 0.005 0.003 4 0 "[ . 1]"
1 20 CYS 0.117 0.045 1 0 "[ . 1]"
2 7 CYS 0.033 0.024 10 0 "[ . 1]"
2 19 CYS 0.117 0.045 1 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 7 CYS SG 1 11 CYS SG 2.250 . 2.250 2.002 1.848 2.022 0.002 10 0 "[ . 1]" 4
2 1 7 CYS CB 1 11 CYS SG 3.250 2.850 3.250 3.048 2.938 3.248 . 0 0 "[ . 1]" 4
3 1 7 CYS SG 1 11 CYS CB 3.100 2.900 3.100 3.038 2.997 3.103 0.003 4 0 "[ . 1]" 4
4 1 6 CYS SG 2 7 CYS SG 2.250 . 2.250 2.016 1.965 2.027 . 0 0 "[ . 1]" 4
5 1 6 CYS CB 2 7 CYS SG 3.250 2.850 3.250 3.049 2.914 3.098 . 0 0 "[ . 1]" 4
6 1 6 CYS SG 2 7 CYS CB 3.100 2.900 3.100 3.059 3.009 3.124 0.024 10 0 "[ . 1]" 4
7 1 20 CYS SG 2 19 CYS SG 2.130 . 2.130 2.013 1.963 2.022 . 0 0 "[ . 1]" 4
8 1 20 CYS CB 2 19 CYS SG 3.190 2.990 3.190 3.034 2.975 3.080 0.015 10 0 "[ . 1]" 4
9 1 20 CYS SG 2 19 CYS CB 3.130 2.930 3.130 3.015 2.885 3.142 0.045 1 0 "[ . 1]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 28
_Distance_constraint_stats_list.Viol_count 47
_Distance_constraint_stats_list.Viol_total 18.755
_Distance_constraint_stats_list.Viol_max 0.128
_Distance_constraint_stats_list.Viol_rms 0.0195
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0399
_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 13 LEU 0.121 0.043 3 0 "[ . 1]"
1 14 TYR 0.114 0.045 10 0 "[ . 1]"
1 15 GLN 0.369 0.072 2 0 "[ . 1]"
1 16 LEU 0.170 0.067 2 0 "[ . 1]"
1 17 GLU 0.274 0.045 10 0 "[ . 1]"
1 18 ASN 0.369 0.072 2 0 "[ . 1]"
1 19 TYR 0.170 0.067 2 0 "[ . 1]"
1 20 CYS 0.039 0.031 10 0 "[ . 1]"
2 8 GLY 0.101 0.101 4 0 "[ . 1]"
2 9 SER 0.067 0.035 3 0 "[ . 1]"
2 10 HIS 0.000 0.000 . 0 "[ . 1]"
2 11 LEU 0.039 0.020 8 0 "[ . 1]"
2 12 VAL 0.101 0.101 4 0 "[ . 1]"
2 13 GLU 0.642 0.128 2 0 "[ . 1]"
2 14 ALA 0.073 0.037 2 0 "[ . 1]"
2 15 LEU 0.247 0.084 6 0 "[ . 1]"
2 16 TYR 0.000 0.000 . 0 "[ . 1]"
2 17 LEU 0.575 0.128 2 0 "[ . 1]"
2 18 VAL 0.073 0.037 2 0 "[ . 1]"
2 19 CYS 0.207 0.084 6 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 13 LEU O 1 17 GLU H 2.600 . 2.600 2.388 2.083 2.643 0.043 3 0 "[ . 1]" 5
2 1 13 LEU O 1 17 GLU N 3.300 2.700 3.300 3.160 2.893 3.342 0.042 3 0 "[ . 1]" 5
3 1 14 TYR O 1 17 GLU H 2.600 . 2.600 2.450 2.196 2.618 0.018 1 0 "[ . 1]" 5
4 1 14 TYR O 1 17 GLU N 3.300 2.700 3.300 3.121 2.883 3.345 0.045 10 0 "[ . 1]" 5
5 1 15 GLN O 1 18 ASN H 2.600 . 2.600 2.474 2.316 2.611 0.011 5 0 "[ . 1]" 5
6 1 15 GLN O 1 18 ASN N 3.300 2.700 3.300 3.311 3.197 3.372 0.072 2 0 "[ . 1]" 5
7 1 16 LEU O 1 19 TYR H 2.600 . 2.600 2.340 2.094 2.525 . 0 0 "[ . 1]" 5
8 1 16 LEU O 1 19 TYR N 3.300 2.700 3.300 3.257 3.060 3.367 0.067 2 0 "[ . 1]" 5
9 1 17 GLU O 1 20 CYS H 2.600 . 2.600 2.340 2.169 2.526 . 0 0 "[ . 1]" 5
10 1 17 GLU O 1 20 CYS N 3.300 2.700 3.300 3.180 3.012 3.331 0.031 10 0 "[ . 1]" 5
11 2 8 GLY O 2 11 LEU H 2.600 . 2.600 2.261 1.976 2.480 . 0 0 "[ . 1]" 5
12 2 8 GLY O 2 11 LEU N 3.300 2.700 3.300 2.896 2.778 3.099 . 0 0 "[ . 1]" 5
13 2 8 GLY O 2 12 VAL H 2.600 . 2.600 2.021 1.924 2.483 . 0 0 "[ . 1]" 5
14 2 8 GLY O 2 12 VAL N 3.300 2.700 3.300 2.892 2.747 3.401 0.101 4 0 "[ . 1]" 5
15 2 9 SER O 2 13 GLU H 2.600 . 2.600 2.240 1.876 2.444 0.024 4 0 "[ . 1]" 5
16 2 9 SER O 2 13 GLU N 3.300 2.700 3.300 3.168 2.813 3.335 0.035 3 0 "[ . 1]" 5
17 2 10 HIS O 2 14 ALA H 2.600 . 2.600 2.085 1.974 2.195 . 0 0 "[ . 1]" 5
18 2 10 HIS O 2 14 ALA N 3.300 2.700 3.300 2.934 2.729 3.010 . 0 0 "[ . 1]" 5
19 2 11 LEU O 2 15 LEU H 2.600 . 2.600 2.142 1.926 2.539 . 0 0 "[ . 1]" 5
20 2 11 LEU O 2 15 LEU N 3.300 2.700 3.300 3.055 2.886 3.320 0.020 8 0 "[ . 1]" 5
21 2 12 VAL O 2 16 TYR H 2.600 . 2.600 2.133 1.934 2.446 . 0 0 "[ . 1]" 5
22 2 12 VAL O 2 16 TYR N 3.300 2.700 3.300 3.045 2.783 3.252 . 0 0 "[ . 1]" 5
23 2 13 GLU O 2 17 LEU H 2.600 . 2.600 2.559 2.324 2.692 0.092 10 0 "[ . 1]" 5
24 2 13 GLU O 2 17 LEU N 3.300 2.700 3.300 3.265 3.107 3.428 0.128 2 0 "[ . 1]" 5
25 2 14 ALA O 2 18 VAL H 2.600 . 2.600 2.173 1.863 2.532 0.037 2 0 "[ . 1]" 5
26 2 14 ALA O 2 18 VAL N 3.300 2.700 3.300 3.013 2.814 3.289 . 0 0 "[ . 1]" 5
27 2 15 LEU O 2 19 CYS H 2.600 . 2.600 2.256 1.966 2.553 . 0 0 "[ . 1]" 5
28 2 15 LEU O 2 19 CYS N 3.300 2.700 3.300 3.109 2.825 3.384 0.084 6 0 "[ . 1]" 5
stop_
save_
Contact the webmaster for help, if required. Friday, April 19, 2024 6:03:12 PM GMT (wattos1)