NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
400514 |
1v28   |
5986 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1v28
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 151
_Distance_constraint_stats_list.Viol_count 105
_Distance_constraint_stats_list.Viol_total 58.462
_Distance_constraint_stats_list.Viol_max 0.068
_Distance_constraint_stats_list.Viol_rms 0.0045
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0223
_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 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 3 PHE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 8 ALA 0.157 0.022 5 0 "[ . 1 . 2 .]"
1 9 THR 0.157 0.022 5 0 "[ . 1 . 2 .]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 11 PHE 0.782 0.044 7 0 "[ . 1 . 2 .]"
1 12 MET 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 13 ARG 0.026 0.019 13 0 "[ . 1 . 2 .]"
1 14 THR 0.026 0.026 6 0 "[ . 1 . 2 .]"
1 15 ALA 0.519 0.046 16 0 "[ . 1 . 2 .]"
1 16 ASP 0.519 0.046 16 0 "[ . 1 . 2 .]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 18 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 19 CYS 0.715 0.044 7 0 "[ . 1 . 2 .]"
1 20 LYS 0.026 0.026 6 0 "[ . 1 . 2 .]"
1 21 PRO 0.032 0.007 13 0 "[ . 1 . 2 .]"
1 22 THR 0.865 0.068 25 0 "[ . 1 . 2 .]"
1 23 PHE 0.306 0.068 25 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 2 ASN HA 1 3 PHE H 2.500 . 2.700 2.408 2.214 2.681 . 0 0 "[ . 1 . 2 .]" 1
2 1 3 PHE HA 1 4 ALA H 2.500 . 2.700 2.389 2.209 2.688 . 0 0 "[ . 1 . 2 .]" 1
3 1 3 PHE HB2 1 4 ALA H 4.000 . 5.000 4.338 3.267 4.675 . 0 0 "[ . 1 . 2 .]" 1
4 1 3 PHE HB3 1 4 ALA H 4.000 . 5.000 3.774 2.347 4.524 . 0 0 "[ . 1 . 2 .]" 1
5 1 4 ALA H 1 5 GLY H 4.000 . 5.000 3.613 1.994 4.701 . 0 0 "[ . 1 . 2 .]" 1
6 1 4 ALA HA 1 5 GLY H 3.000 . 3.500 2.619 2.212 3.498 . 0 0 "[ . 1 . 2 .]" 1
7 1 4 ALA MB 1 5 GLY H 4.000 . 5.000 3.178 1.875 3.734 . 0 0 "[ . 1 . 2 .]" 1
8 1 5 GLY H 1 6 GLY H 4.000 . 5.000 3.736 2.132 4.689 . 0 0 "[ . 1 . 2 .]" 1
9 1 5 GLY QA 1 13 ARG HE 4.000 . 5.500 3.946 2.856 4.911 . 0 0 "[ . 1 . 2 .]" 1
10 1 6 GLY QA 1 7 CYS H 2.500 . 3.200 2.405 2.177 2.935 . 0 0 "[ . 1 . 2 .]" 1
11 1 6 GLY QA 1 13 ARG HE 4.000 . 6.000 5.150 4.691 5.401 . 0 0 "[ . 1 . 2 .]" 1
12 1 7 CYS HA 1 8 ALA H 2.500 . 3.200 2.605 2.404 2.842 . 0 0 "[ . 1 . 2 .]" 1
13 1 7 CYS HB2 1 8 ALA H 4.000 . 5.000 3.472 2.975 3.830 . 0 0 "[ . 1 . 2 .]" 1
14 1 7 CYS HB3 1 8 ALA H 2.500 . 2.700 2.271 1.898 2.684 . 0 0 "[ . 1 . 2 .]" 1
15 1 7 CYS HB3 1 11 PHE H 4.000 . 5.000 3.875 3.579 4.156 . 0 0 "[ . 1 . 2 .]" 1
16 1 7 CYS HA 1 11 PHE QD 4.000 . 6.000 3.888 3.500 4.453 . 0 0 "[ . 1 . 2 .]" 1
17 1 7 CYS HB3 1 11 PHE QD 4.000 . 5.000 3.362 3.037 3.552 . 0 0 "[ . 1 . 2 .]" 1
18 1 7 CYS HB3 1 11 PHE HB2 2.500 . 2.700 2.458 2.321 2.587 . 0 0 "[ . 1 . 2 .]" 1
19 1 7 CYS HB2 1 11 PHE HB2 4.000 . 5.000 3.562 3.244 3.687 . 0 0 "[ . 1 . 2 .]" 1
20 1 7 CYS HB3 1 11 PHE HB3 3.000 . 3.500 1.851 1.822 1.879 . 0 0 "[ . 1 . 2 .]" 1
21 1 7 CYS HB3 1 19 CYS QB 4.000 . 5.000 2.093 1.839 2.258 . 0 0 "[ . 1 . 2 .]" 1
22 1 8 ALA H 1 11 PHE QD 4.000 . 5.500 2.743 2.651 2.885 . 0 0 "[ . 1 . 2 .]" 1
23 1 8 ALA H 1 11 PHE HB2 4.000 . 5.000 2.161 1.976 2.487 . 0 0 "[ . 1 . 2 .]" 1
24 1 8 ALA H 1 11 PHE HB3 4.000 . 5.000 2.424 2.318 2.648 . 0 0 "[ . 1 . 2 .]" 1
25 1 8 ALA HA 1 9 THR H 2.500 . 2.700 2.701 2.657 2.722 0.022 5 0 "[ . 1 . 2 .]" 1
26 1 8 ALA MB 1 11 PHE QE 4.000 . 5.000 2.606 2.552 2.670 . 0 0 "[ . 1 . 2 .]" 1
27 1 8 ALA MB 1 11 PHE QD 3.000 . 4.000 2.261 2.199 2.296 . 0 0 "[ . 1 . 2 .]" 1
28 1 9 THR HA 1 10 GLY H 3.000 . 3.500 3.480 3.463 3.491 . 0 0 "[ . 1 . 2 .]" 1
29 1 9 THR HB 1 10 GLY H 4.000 . 5.000 3.387 3.371 3.401 . 0 0 "[ . 1 . 2 .]" 1
30 1 9 THR HG1 1 11 PHE H 4.000 . 5.000 3.717 3.637 3.788 . 0 0 "[ . 1 . 2 .]" 1
31 1 10 GLY H 1 11 PHE H 3.000 . 3.500 3.434 3.411 3.466 . 0 0 "[ . 1 . 2 .]" 1
32 1 10 GLY HA2 1 11 PHE H 4.000 . 5.000 2.679 2.659 2.707 . 0 0 "[ . 1 . 2 .]" 1
33 1 10 GLY HA3 1 11 PHE H 4.000 . 5.000 3.588 3.581 3.593 . 0 0 "[ . 1 . 2 .]" 1
34 1 8 ALA HA 1 11 PHE QE 4.000 . 5.500 5.258 5.205 5.310 . 0 0 "[ . 1 . 2 .]" 1
35 1 8 ALA HA 1 11 PHE QD 4.000 . 5.000 4.570 4.521 4.630 . 0 0 "[ . 1 . 2 .]" 1
36 1 11 PHE HB3 1 12 MET H 4.000 . 5.000 3.786 3.698 3.835 . 0 0 "[ . 1 . 2 .]" 1
37 1 11 PHE HA 1 12 MET H 4.000 . 5.000 2.260 2.252 2.269 . 0 0 "[ . 1 . 2 .]" 1
38 1 11 PHE H 1 22 THR HG1 4.000 . 5.500 4.442 4.415 4.480 . 0 0 "[ . 1 . 2 .]" 1
39 1 11 PHE HA 1 22 THR H 3.000 . 3.500 3.415 3.178 3.515 0.015 10 0 "[ . 1 . 2 .]" 1
40 1 11 PHE QE 1 21 PRO HD3 4.000 . 5.000 2.645 2.607 2.666 . 0 0 "[ . 1 . 2 .]" 1
41 1 11 PHE QE 1 21 PRO HD2 3.000 . 4.000 3.964 3.947 3.977 . 0 0 "[ . 1 . 2 .]" 1
42 1 11 PHE QE 1 21 PRO HG2 3.000 . 4.000 3.702 3.658 3.802 . 0 0 "[ . 1 . 2 .]" 1
43 1 11 PHE QE 1 19 CYS QB 4.000 . 5.000 3.381 3.319 3.453 . 0 0 "[ . 1 . 2 .]" 1
44 1 11 PHE QE 1 21 PRO HB2 4.000 . 5.000 3.444 3.412 3.514 . 0 0 "[ . 1 . 2 .]" 1
45 1 11 PHE QE 1 21 PRO HB3 4.000 . 5.000 2.039 1.989 2.141 . 0 0 "[ . 1 . 2 .]" 1
46 1 11 PHE QD 1 21 PRO HB3 4.000 . 5.500 2.193 2.168 2.254 . 0 0 "[ . 1 . 2 .]" 1
47 1 11 PHE QD 1 21 PRO HG2 4.000 . 5.000 4.761 4.740 4.816 . 0 0 "[ . 1 . 2 .]" 1
48 1 11 PHE QD 1 19 CYS QB 3.000 . 4.000 1.771 1.756 1.780 0.044 7 0 "[ . 1 . 2 .]" 1
49 1 11 PHE QD 1 21 PRO HD3 4.000 . 5.000 3.254 3.211 3.296 . 0 0 "[ . 1 . 2 .]" 1
50 1 11 PHE QD 1 21 PRO HD2 4.000 . 5.000 4.550 4.515 4.577 . 0 0 "[ . 1 . 2 .]" 1
51 1 11 PHE QD 1 21 PRO HA 4.000 . 5.000 2.808 2.720 2.974 . 0 0 "[ . 1 . 2 .]" 1
52 1 11 PHE QD 1 19 CYS HA 4.000 . 5.500 3.401 3.339 3.464 . 0 0 "[ . 1 . 2 .]" 1
53 1 11 PHE HB3 1 19 CYS HA 4.000 . 5.000 3.375 3.347 3.413 . 0 0 "[ . 1 . 2 .]" 1
54 1 11 PHE HA 1 21 PRO HA 2.500 . 2.700 1.816 1.793 1.849 0.007 13 0 "[ . 1 . 2 .]" 1
55 1 11 PHE HB2 1 19 CYS QB 4.000 . 5.000 3.386 3.250 3.508 . 0 0 "[ . 1 . 2 .]" 1
56 1 11 PHE QE 1 21 PRO HG3 4.000 . 5.000 2.207 2.153 2.339 . 0 0 "[ . 1 . 2 .]" 1
57 1 12 MET H 1 21 PRO HA 4.000 . 6.000 3.290 3.178 3.407 . 0 0 "[ . 1 . 2 .]" 1
58 1 12 MET HA 1 13 ARG H 2.500 . 2.700 2.208 2.198 2.237 . 0 0 "[ . 1 . 2 .]" 1
59 1 12 MET HB2 1 13 ARG H 4.000 . 5.500 4.424 4.105 4.585 . 0 0 "[ . 1 . 2 .]" 1
60 1 12 MET HB3 1 13 ARG H 4.000 . 5.000 4.136 3.732 4.418 . 0 0 "[ . 1 . 2 .]" 1
61 1 12 MET HG2 1 13 ARG H 4.000 . 5.000 3.595 2.620 4.837 . 0 0 "[ . 1 . 2 .]" 1
62 1 12 MET HG3 1 13 ARG H 4.000 . 5.500 3.513 2.335 5.094 . 0 0 "[ . 1 . 2 .]" 1
63 1 12 MET HB3 1 22 THR HG1 4.000 . 5.000 3.224 2.681 3.586 . 0 0 "[ . 1 . 2 .]" 1
64 1 12 MET HB2 1 22 THR HG1 4.000 . 5.000 2.489 1.918 3.021 . 0 0 "[ . 1 . 2 .]" 1
65 1 13 ARG HA 1 20 LYS H 4.000 . 5.500 3.553 3.394 3.728 . 0 0 "[ . 1 . 2 .]" 1
66 1 13 ARG HA 1 14 THR H 2.500 . 2.700 2.213 2.205 2.229 . 0 0 "[ . 1 . 2 .]" 1
67 1 13 ARG QD 1 14 THR H 4.000 . 5.000 3.719 3.202 4.454 . 0 0 "[ . 1 . 2 .]" 1
68 1 13 ARG QG 1 14 THR H 4.000 . 5.000 3.362 2.672 4.448 . 0 0 "[ . 1 . 2 .]" 1
69 1 13 ARG QB 1 14 THR H 4.000 . 5.000 3.624 3.250 3.815 . 0 0 "[ . 1 . 2 .]" 1
70 1 13 ARG HA 1 19 CYS HA 3.000 . 3.500 2.452 2.324 2.556 . 0 0 "[ . 1 . 2 .]" 1
71 1 13 ARG QD 1 19 CYS HA 4.000 . 5.000 3.296 2.768 4.335 . 0 0 "[ . 1 . 2 .]" 1
72 1 13 ARG QB 1 19 CYS HA 4.000 . 5.000 4.378 4.089 4.534 . 0 0 "[ . 1 . 2 .]" 1
73 1 14 THR HG1 1 15 ALA H 4.000 . 5.000 3.228 2.199 3.873 . 0 0 "[ . 1 . 2 .]" 1
74 1 14 THR HG1 1 16 ASP H 4.000 . 5.000 3.226 2.104 3.871 . 0 0 "[ . 1 . 2 .]" 1
75 1 14 THR HG1 1 18 ARG H 4.000 . 5.000 2.787 1.868 3.468 . 0 0 "[ . 1 . 2 .]" 1
76 1 14 THR H 1 18 ARG H 4.000 . 5.000 2.354 2.152 2.556 . 0 0 "[ . 1 . 2 .]" 1
77 1 14 THR HG1 1 18 ARG QB 4.000 . 5.000 2.231 1.863 2.767 . 0 0 "[ . 1 . 2 .]" 1
78 1 14 THR HG1 1 20 LYS HB2 4.000 . 5.000 2.170 1.774 3.091 0.026 6 0 "[ . 1 . 2 .]" 1
79 1 14 THR HA 1 15 ALA H 3.000 . 3.500 2.292 2.268 2.319 . 0 0 "[ . 1 . 2 .]" 1
80 1 14 THR HB 1 15 ALA H 4.000 . 5.000 3.220 2.985 4.096 . 0 0 "[ . 1 . 2 .]" 1
81 1 15 ALA H 1 16 ASP H 4.000 . 5.000 2.915 2.888 2.950 . 0 0 "[ . 1 . 2 .]" 1
82 1 15 ALA MB 1 16 ASP H 3.000 . 4.000 2.751 2.596 2.849 . 0 0 "[ . 1 . 2 .]" 1
83 1 15 ALA HA 1 16 ASP H 3.000 . 3.500 3.521 3.510 3.546 0.046 16 0 "[ . 1 . 2 .]" 1
84 1 15 ALA HA 1 17 GLY H 4.000 . 5.000 3.594 3.471 3.818 . 0 0 "[ . 1 . 2 .]" 1
85 1 16 ASP HA 1 17 GLY H 3.000 . 3.500 3.398 3.346 3.463 . 0 0 "[ . 1 . 2 .]" 1
86 1 17 GLY H 1 18 ARG H 2.500 . 2.700 2.361 2.220 2.506 . 0 0 "[ . 1 . 2 .]" 1
87 1 17 GLY H 1 18 ARG QB 4.000 . 5.000 4.165 3.892 4.286 . 0 0 "[ . 1 . 2 .]" 1
88 1 17 GLY HA2 1 18 ARG H 4.000 . 5.000 2.811 2.753 2.888 . 0 0 "[ . 1 . 2 .]" 1
89 1 17 GLY HA3 1 18 ARG H 4.000 . 5.000 3.564 3.537 3.580 . 0 0 "[ . 1 . 2 .]" 1
90 1 18 ARG HA 1 19 CYS H 2.500 . 2.700 2.376 2.319 2.416 . 0 0 "[ . 1 . 2 .]" 1
91 1 18 ARG QB 1 19 CYS H 2.500 . 3.200 2.671 2.601 2.801 . 0 0 "[ . 1 . 2 .]" 1
92 1 18 ARG QG 1 19 CYS H 4.000 . 5.000 3.983 3.406 4.530 . 0 0 "[ . 1 . 2 .]" 1
93 1 19 CYS HA 1 20 LYS H 4.000 . 5.000 2.224 2.214 2.233 . 0 0 "[ . 1 . 2 .]" 1
94 1 20 LYS HA 1 21 PRO HD3 4.000 . 5.000 2.080 2.037 2.117 . 0 0 "[ . 1 . 2 .]" 1
95 1 20 LYS HA 1 21 PRO HD2 4.000 . 5.000 2.281 2.237 2.331 . 0 0 "[ . 1 . 2 .]" 1
96 1 20 LYS QG 1 21 PRO HD3 4.000 . 5.000 3.383 3.135 4.213 . 0 0 "[ . 1 . 2 .]" 1
97 1 20 LYS HB2 1 21 PRO HD3 4.000 . 5.000 4.698 4.410 4.935 . 0 0 "[ . 1 . 2 .]" 1
98 1 21 PRO HB2 1 22 THR H 4.000 . 5.000 3.427 3.312 3.661 . 0 0 "[ . 1 . 2 .]" 1
99 1 21 PRO HB3 1 22 THR H 4.000 . 5.000 3.848 3.766 4.003 . 0 0 "[ . 1 . 2 .]" 1
100 1 21 PRO HA 1 22 THR H 2.500 . 2.700 2.157 2.123 2.182 . 0 0 "[ . 1 . 2 .]" 1
101 1 21 PRO HB2 1 23 PHE H 4.000 . 5.000 3.321 2.393 4.891 . 0 0 "[ . 1 . 2 .]" 1
102 1 22 THR H 1 23 PHE H 4.000 . 5.000 2.999 2.441 4.328 . 0 0 "[ . 1 . 2 .]" 1
103 1 22 THR HG1 1 23 PHE H 4.000 . 5.000 2.979 2.077 4.056 . 0 0 "[ . 1 . 2 .]" 1
104 1 22 THR HA 1 23 PHE H 3.000 . 3.500 3.217 2.266 3.568 0.068 25 0 "[ . 1 . 2 .]" 1
105 1 22 THR HB 1 23 PHE H 4.000 . 5.000 4.045 2.659 4.593 . 0 0 "[ . 1 . 2 .]" 1
106 1 3 PHE H 1 3 PHE HB2 4.000 . 5.000 2.668 1.975 3.582 . 0 0 "[ . 1 . 2 .]" 1
107 1 3 PHE H 1 3 PHE HB3 4.000 . 5.000 3.230 2.342 3.954 . 0 0 "[ . 1 . 2 .]" 1
108 1 3 PHE HB2 1 3 PHE QE 4.000 . 5.000 4.475 4.418 4.538 . 0 0 "[ . 1 . 2 .]" 1
109 1 3 PHE HB3 1 3 PHE QE 4.000 . 5.000 4.452 4.416 4.537 . 0 0 "[ . 1 . 2 .]" 1
110 1 3 PHE HA 1 3 PHE QE 4.000 . 5.000 4.296 3.981 4.643 . 0 0 "[ . 1 . 2 .]" 1
111 1 3 PHE HA 1 3 PHE QD 4.000 . 5.000 2.474 1.864 2.981 . 0 0 "[ . 1 . 2 .]" 1
112 1 7 CYS H 1 7 CYS HB2 2.500 . 2.700 2.539 2.371 2.694 . 0 0 "[ . 1 . 2 .]" 1
113 1 7 CYS H 1 7 CYS HB3 4.000 . 5.000 3.737 3.626 3.833 . 0 0 "[ . 1 . 2 .]" 1
114 1 9 THR H 1 9 THR HG1 2.500 . 3.200 1.925 1.845 1.978 . 0 0 "[ . 1 . 2 .]" 1
115 1 11 PHE H 1 11 PHE QD 4.000 . 5.000 2.973 2.898 3.006 . 0 0 "[ . 1 . 2 .]" 1
116 1 11 PHE HA 1 11 PHE QE 4.000 . 5.000 4.406 4.388 4.435 . 0 0 "[ . 1 . 2 .]" 1
117 1 11 PHE HA 1 11 PHE QD 3.000 . 4.000 2.758 2.711 2.809 . 0 0 "[ . 1 . 2 .]" 1
118 1 11 PHE H 1 11 PHE HB3 4.000 . 5.000 3.188 3.176 3.203 . 0 0 "[ . 1 . 2 .]" 1
119 1 11 PHE H 1 11 PHE HB2 2.500 . 2.700 1.917 1.903 1.933 . 0 0 "[ . 1 . 2 .]" 1
120 1 11 PHE HB3 1 11 PHE QE 4.000 . 5.000 4.428 4.424 4.433 . 0 0 "[ . 1 . 2 .]" 1
121 1 11 PHE HB2 1 11 PHE QE 4.000 . 5.000 4.504 4.496 4.509 . 0 0 "[ . 1 . 2 .]" 1
122 1 11 PHE HB3 1 11 PHE QD 2.500 . 3.200 2.326 2.320 2.332 . 0 0 "[ . 1 . 2 .]" 1
123 1 11 PHE HB2 1 11 PHE QD 2.500 . 3.200 2.672 2.646 2.691 . 0 0 "[ . 1 . 2 .]" 1
124 1 12 MET H 1 12 MET HB2 4.000 . 5.000 2.550 2.117 2.922 . 0 0 "[ . 1 . 2 .]" 1
125 1 12 MET H 1 12 MET HB3 4.000 . 5.000 2.596 2.243 3.146 . 0 0 "[ . 1 . 2 .]" 1
126 1 12 MET H 1 12 MET HG3 4.000 . 5.000 4.427 4.085 4.696 . 0 0 "[ . 1 . 2 .]" 1
127 1 13 ARG H 1 13 ARG QG 4.000 . 5.000 3.510 2.221 4.006 . 0 0 "[ . 1 . 2 .]" 1
128 1 13 ARG H 1 13 ARG QB 2.500 . 3.200 2.064 1.938 2.337 . 0 0 "[ . 1 . 2 .]" 1
129 1 13 ARG QB 1 13 ARG HE 3.000 . 4.000 3.394 2.671 3.679 . 0 0 "[ . 1 . 2 .]" 1
130 1 13 ARG H 1 13 ARG QD 4.000 . 5.000 3.478 2.470 4.315 . 0 0 "[ . 1 . 2 .]" 1
131 1 13 ARG HA 1 13 ARG HE 4.000 . 5.000 4.621 4.148 5.019 0.019 13 0 "[ . 1 . 2 .]" 1
132 1 13 ARG HA 1 13 ARG QD 4.000 . 5.000 2.372 1.862 3.103 . 0 0 "[ . 1 . 2 .]" 1
133 1 13 ARG QB 1 13 ARG QD 2.500 . 3.200 2.178 1.895 2.366 . 0 0 "[ . 1 . 2 .]" 1
134 1 14 THR H 1 14 THR HG1 3.000 . 3.500 2.298 1.840 2.721 . 0 0 "[ . 1 . 2 .]" 1
135 1 15 ALA H 1 15 ALA MB 2.500 . 2.700 2.051 1.939 2.171 . 0 0 "[ . 1 . 2 .]" 1
136 1 16 ASP H 1 16 ASP HB2 3.000 . 4.000 2.256 1.943 3.537 . 0 0 "[ . 1 . 2 .]" 1
137 1 16 ASP H 1 16 ASP HB3 4.000 . 5.000 3.042 2.443 3.534 . 0 0 "[ . 1 . 2 .]" 1
138 1 18 ARG H 1 18 ARG QG 3.000 . 4.000 3.084 2.539 3.460 . 0 0 "[ . 1 . 2 .]" 1
139 1 18 ARG H 1 18 ARG QB 2.500 . 3.200 2.568 2.411 2.688 . 0 0 "[ . 1 . 2 .]" 1
140 1 18 ARG H 1 18 ARG QD 4.000 . 5.000 4.284 3.880 4.535 . 0 0 "[ . 1 . 2 .]" 1
141 1 18 ARG QB 1 18 ARG HE 4.000 . 5.000 3.215 2.157 4.228 . 0 0 "[ . 1 . 2 .]" 1
142 1 18 ARG QB 1 18 ARG QD 3.000 . 4.000 2.180 2.024 2.354 . 0 0 "[ . 1 . 2 .]" 1
143 1 19 CYS H 1 19 CYS QB 2.500 . 2.700 2.278 2.253 2.301 . 0 0 "[ . 1 . 2 .]" 1
144 1 20 LYS H 1 20 LYS HB2 4.000 . 5.000 2.725 2.335 3.219 . 0 0 "[ . 1 . 2 .]" 1
145 1 20 LYS H 1 20 LYS HB3 4.000 . 5.000 2.935 2.486 3.613 . 0 0 "[ . 1 . 2 .]" 1
146 1 20 LYS HB3 1 20 LYS QE 4.000 . 5.000 3.550 1.995 4.260 . 0 0 "[ . 1 . 2 .]" 1
147 1 22 THR H 1 22 THR HG1 4.000 . 5.000 1.788 1.733 1.846 0.067 4 0 "[ . 1 . 2 .]" 1
148 1 22 THR HA 1 22 THR HG1 3.000 . 4.000 2.436 2.351 2.485 . 0 0 "[ . 1 . 2 .]" 1
149 1 23 PHE H 1 23 PHE HB2 4.000 . 5.000 2.490 2.099 3.250 . 0 0 "[ . 1 . 2 .]" 1
150 1 23 PHE H 1 23 PHE HB3 4.000 . 5.000 3.137 2.459 3.779 . 0 0 "[ . 1 . 2 .]" 1
151 1 23 PHE HA 1 23 PHE QD 4.000 . 5.000 2.552 1.877 3.048 . 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 12
_Distance_constraint_stats_list.Viol_count 93
_Distance_constraint_stats_list.Viol_total 105.262
_Distance_constraint_stats_list.Viol_max 0.084
_Distance_constraint_stats_list.Viol_rms 0.0248
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0140
_Distance_constraint_stats_list.Viol_average_violations_only 0.0453
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 ALA 0.586 0.044 12 0 "[ . 1 . 2 .]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 11 PHE 0.586 0.044 12 0 "[ . 1 . 2 .]"
1 12 MET 1.861 0.083 4 0 "[ . 1 . 2 .]"
1 14 THR 1.763 0.084 11 0 "[ . 1 . 2 .]"
1 18 ARG 1.763 0.084 11 0 "[ . 1 . 2 .]"
1 20 LYS 1.861 0.083 4 0 "[ . 1 . 2 .]"
1 22 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 8 ALA O 1 11 PHE H 2.000 . 2.500 2.523 2.501 2.544 0.044 12 0 "[ . 1 . 2 .]" 2
2 1 8 ALA O 1 11 PHE N 3.000 2.500 3.500 3.422 3.403 3.455 . 0 0 "[ . 1 . 2 .]" 2
3 1 10 GLY O 1 22 THR H 2.000 . 2.500 1.967 1.920 2.009 . 0 0 "[ . 1 . 2 .]" 2
4 1 10 GLY O 1 22 THR N 3.000 2.500 3.500 2.881 2.840 2.916 . 0 0 "[ . 1 . 2 .]" 2
5 1 12 MET H 1 20 LYS O 2.000 . 2.500 1.539 1.481 1.582 0.019 24 0 "[ . 1 . 2 .]" 2
6 1 12 MET N 1 20 LYS O 3.000 2.500 3.500 2.427 2.417 2.452 0.083 4 0 "[ . 1 . 2 .]" 2
7 1 12 MET O 1 20 LYS H 2.000 . 2.500 2.237 1.877 2.510 0.010 13 0 "[ . 1 . 2 .]" 2
8 1 12 MET O 1 20 LYS N 3.000 2.500 3.500 3.150 2.782 3.433 . 0 0 "[ . 1 . 2 .]" 2
9 1 14 THR H 1 18 ARG O 2.000 . 2.500 1.569 1.521 1.655 . 0 0 "[ . 1 . 2 .]" 2
10 1 14 THR N 1 18 ARG O 3.000 2.500 3.500 2.498 2.449 2.596 0.051 16 0 "[ . 1 . 2 .]" 2
11 1 14 THR O 1 18 ARG H 2.000 . 2.500 2.555 2.530 2.584 0.084 11 0 "[ . 1 . 2 .]" 2
12 1 14 THR O 1 18 ARG N 3.000 2.500 3.500 3.447 3.428 3.472 . 0 0 "[ . 1 . 2 .]" 2
stop_
save_
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