NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574411 |
2mfr   |
19568 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mfr
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 99
_Distance_constraint_stats_list.Viol_count 469
_Distance_constraint_stats_list.Viol_total 844.802
_Distance_constraint_stats_list.Viol_max 0.307
_Distance_constraint_stats_list.Viol_rms 0.0546
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0213
_Distance_constraint_stats_list.Viol_average_violations_only 0.0901
_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 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 TYR 0.031 0.022 1 0 "[ . 1 . 2]"
1 4 PHE 0.037 0.022 6 0 "[ . 1 . 2]"
1 5 TYR 0.046 0.016 15 0 "[ . 1 . 2]"
1 6 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 THR 0.106 0.022 6 0 "[ . 1 . 2]"
1 8 ASP 2.914 0.149 18 0 "[ . 1 . 2]"
1 9 TYR 2.906 0.149 18 0 "[ . 1 . 2]"
1 10 LEU 0.035 0.029 2 0 "[ . 1 . 2]"
1 11 ASP 1.576 0.096 7 0 "[ . 1 . 2]"
1 12 VAL 1.541 0.096 7 0 "[ . 1 . 2]"
1 14 SER 1.035 0.077 3 0 "[ . 1 . 2]"
1 15 ASN 0.020 0.011 2 0 "[ . 1 . 2]"
1 16 ILE 7.273 0.307 2 0 "[ . 1 . 2]"
1 17 ALA 7.271 0.307 2 0 "[ . 1 . 2]"
1 18 LYS 1.589 0.086 19 0 "[ . 1 . 2]"
1 19 ILE 3.396 0.094 10 0 "[ . 1 . 2]"
1 20 ILE 0.967 0.058 16 0 "[ . 1 . 2]"
1 21 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLY 0.173 0.038 3 0 "[ . 1 . 2]"
1 24 LEU 3.005 0.162 15 0 "[ . 1 . 2]"
1 25 ILE 0.090 0.049 15 0 "[ . 1 . 2]"
1 26 PHE 2.893 0.162 15 0 "[ . 1 . 2]"
1 27 VAL 0.112 0.024 12 0 "[ . 1 . 2]"
1 28 PHE 0.752 0.038 12 0 "[ . 1 . 2]"
1 29 LEU 0.447 0.050 10 0 "[ . 1 . 2]"
1 30 PHE 0.390 0.038 12 0 "[ . 1 . 2]"
1 31 SER 2.447 0.124 19 0 "[ . 1 . 2]"
1 32 VAL 2.271 0.124 19 0 "[ . 1 . 2]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ILE 3.125 0.108 13 0 "[ . 1 . 2]"
1 35 GLY 7.444 0.286 6 0 "[ . 1 . 2]"
1 36 SER 0.846 0.077 4 0 "[ . 1 . 2]"
1 37 ILE 5.405 0.286 6 0 "[ . 1 . 2]"
1 38 TYR 2.097 0.104 18 0 "[ . 1 . 2]"
1 39 LEU 0.092 0.049 7 0 "[ . 1 . 2]"
1 41 LEU 3.165 0.159 19 0 "[ . 1 . 2]"
1 42 ARG 3.324 0.159 19 0 "[ . 1 . 2]"
1 43 LYS 0.304 0.049 8 0 "[ . 1 . 2]"
1 44 ARG 0.204 0.085 20 0 "[ . 1 . 2]"
1 45 GLN 0.132 0.085 20 0 "[ . 1 . 2]"
1 46 PRO 0.101 0.073 7 0 "[ . 1 . 2]"
1 47 ASP 7.480 0.201 9 0 "[ . 1 . 2]"
1 48 GLY 3.929 0.201 9 0 "[ . 1 . 2]"
1 49 PRO 0.026 0.026 20 0 "[ . 1 . 2]"
1 50 LEU 0.026 0.026 20 0 "[ . 1 . 2]"
1 51 GLU 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 2 THR HA 1 3 TYR H 4.138 . 4.138 3.380 3.166 3.533 . 0 0 "[ . 1 . 2]" 1
2 1 2 THR H 1 3 TYR H 4.375 . 4.375 2.351 2.045 2.883 . 0 0 "[ . 1 . 2]" 1
3 1 3 TYR HA 1 4 PHE H 3.750 . 3.750 3.491 3.346 3.570 . 0 0 "[ . 1 . 2]" 1
4 1 3 TYR H 1 4 PHE H 4.013 . 4.013 2.584 1.992 2.954 . 0 0 "[ . 1 . 2]" 1
5 1 4 PHE H 1 5 TYR H 3.810 . 3.810 2.803 2.386 3.018 . 0 0 "[ . 1 . 2]" 1
6 1 5 TYR H 1 5 TYR HB3 3.863 . 3.863 3.020 2.297 3.586 . 0 0 "[ . 1 . 2]" 1
7 1 5 TYR HB3 1 6 VAL H 3.920 . 3.920 2.741 2.060 3.397 . 0 0 "[ . 1 . 2]" 1
8 1 4 PHE HA 1 7 THR H 3.760 . 3.760 3.680 3.476 3.782 0.022 6 0 "[ . 1 . 2]" 1
9 1 5 TYR HA 1 7 THR H 3.902 . 3.902 3.848 3.678 3.918 0.016 15 0 "[ . 1 . 2]" 1
10 1 3 TYR HA 1 7 THR H 4.234 . 4.234 4.152 3.731 4.256 0.022 1 0 "[ . 1 . 2]" 1
11 1 6 VAL HA 1 7 THR H 3.860 . 3.860 3.426 3.342 3.474 . 0 0 "[ . 1 . 2]" 1
12 1 5 TYR HA 1 8 ASP H 3.604 . 3.604 3.397 3.019 3.612 0.008 6 0 "[ . 1 . 2]" 1
13 1 7 THR HA 1 8 ASP H 3.896 . 3.896 3.501 3.414 3.571 . 0 0 "[ . 1 . 2]" 1
14 1 7 THR H 1 8 ASP H 3.462 . 3.462 2.366 2.107 2.630 . 0 0 "[ . 1 . 2]" 1
15 1 8 ASP HA 1 9 TYR H 3.263 . 3.263 3.408 3.404 3.412 0.149 18 0 "[ . 1 . 2]" 1
16 1 8 ASP H 1 9 TYR H . . 3.457 2.566 2.413 2.722 . 0 0 "[ . 1 . 2]" 1
17 1 9 TYR H 1 9 TYR HB3 3.129 . 3.129 2.764 2.241 3.119 . 0 0 "[ . 1 . 2]" 1
18 1 9 TYR HA 1 10 LEU H 3.569 . 3.569 3.456 3.327 3.543 . 0 0 "[ . 1 . 2]" 1
19 1 9 TYR H 1 10 LEU H 3.697 . 3.697 2.542 2.304 2.744 . 0 0 "[ . 1 . 2]" 1
20 1 10 LEU HA 1 11 ASP H 3.144 . 3.144 2.951 2.777 3.173 0.029 2 0 "[ . 1 . 2]" 1
21 1 10 LEU H 1 11 ASP H 3.646 . 3.646 2.790 2.117 3.248 . 0 0 "[ . 1 . 2]" 1
22 1 11 ASP HA 1 12 VAL H 3.190 . 3.190 2.141 2.131 2.149 . 0 0 "[ . 1 . 2]" 1
23 1 11 ASP H 1 12 VAL H 4.152 2.433 4.152 4.228 4.221 4.248 0.096 7 0 "[ . 1 . 2]" 1
24 1 11 ASP HB3 1 12 VAL H 4.023 . 4.023 3.652 3.330 4.034 0.011 12 0 "[ . 1 . 2]" 1
25 1 14 SER HA 1 15 ASN H 4.329 . 4.329 3.381 3.369 3.408 . 0 0 "[ . 1 . 2]" 1
26 1 14 SER H 1 15 ASN H 3.971 . 3.971 2.657 2.528 2.823 . 0 0 "[ . 1 . 2]" 1
27 1 14 SER HA 1 16 ILE H 3.481 . 3.481 3.533 3.484 3.558 0.077 3 0 "[ . 1 . 2]" 1
28 1 15 ASN HA 1 16 ILE H 3.820 . 3.820 3.488 3.472 3.502 . 0 0 "[ . 1 . 2]" 1
29 1 16 ILE H 1 16 ILE HB 3.260 . 3.260 2.475 2.162 2.891 . 0 0 "[ . 1 . 2]" 1
30 1 15 ASN HB3 1 16 ILE H 4.398 . 4.398 3.469 2.904 4.112 . 0 0 "[ . 1 . 2]" 1
31 1 15 ASN H 1 17 ALA H 3.988 . 3.988 3.932 3.859 3.999 0.011 2 0 "[ . 1 . 2]" 1
32 1 16 ILE HA 1 17 ALA H 3.065 . 3.065 3.351 3.329 3.372 0.307 2 0 "[ . 1 . 2]" 1
33 1 16 ILE HB 1 17 ALA H 3.514 . 3.514 3.094 2.991 3.293 . 0 0 "[ . 1 . 2]" 1
34 1 16 ILE H 1 17 ALA H . . 3.137 2.320 2.297 2.338 . 0 0 "[ . 1 . 2]" 1
35 1 17 ALA HA 1 18 LYS H 3.564 . 3.564 3.458 3.438 3.484 . 0 0 "[ . 1 . 2]" 1
36 1 17 ALA H 1 18 LYS H 3.850 . 3.850 2.380 2.354 2.419 . 0 0 "[ . 1 . 2]" 1
37 1 18 LYS H 1 19 ILE H 3.797 . 3.797 2.127 2.106 2.145 . 0 0 "[ . 1 . 2]" 1
38 1 17 ALA MB 1 18 LYS H 3.975 . 3.975 2.789 2.667 2.893 . 0 0 "[ . 1 . 2]" 1
39 1 17 ALA MB 1 19 ILE H 4.332 . 4.332 4.408 4.388 4.426 0.094 10 0 "[ . 1 . 2]" 1
40 1 18 LYS HA 1 19 ILE H 3.374 . 3.374 3.445 3.434 3.460 0.086 19 0 "[ . 1 . 2]" 1
41 1 18 LYS HB3 1 19 ILE H 3.341 . 3.341 2.954 2.726 3.345 0.004 4 0 "[ . 1 . 2]" 1
42 1 16 ILE HA 1 20 ILE H 3.829 . 3.829 3.843 3.733 3.887 0.058 16 0 "[ . 1 . 2]" 1
43 1 18 LYS H 1 20 ILE H 3.597 . 3.597 3.394 3.359 3.467 . 0 0 "[ . 1 . 2]" 1
44 1 19 ILE HB 1 20 ILE H 3.114 . 3.114 3.137 3.114 3.160 0.046 12 0 "[ . 1 . 2]" 1
45 1 18 LYS HA 1 22 GLY H 3.144 . 3.144 3.121 2.965 3.182 0.038 3 0 "[ . 1 . 2]" 1
46 1 21 ILE HA 1 22 GLY H 3.732 . 3.732 3.502 3.410 3.562 . 0 0 "[ . 1 . 2]" 1
47 1 24 LEU HB3 1 25 ILE H . . 3.365 2.942 2.673 3.382 0.017 20 0 "[ . 1 . 2]" 1
48 1 24 LEU H 1 25 ILE H 3.611 . 3.611 2.404 2.353 2.501 . 0 0 "[ . 1 . 2]" 1
49 1 24 LEU HA 1 26 PHE H 3.632 . 3.632 3.773 3.748 3.794 0.162 15 0 "[ . 1 . 2]" 1
50 1 25 ILE HB 1 26 PHE H 3.461 . 3.461 2.918 2.749 3.510 0.049 15 0 "[ . 1 . 2]" 1
51 1 25 ILE H 1 26 PHE H . . 3.385 2.690 2.676 2.713 . 0 0 "[ . 1 . 2]" 1
52 1 26 PHE H 1 27 VAL H 3.563 . 3.563 2.675 2.561 2.854 . 0 0 "[ . 1 . 2]" 1
53 1 24 LEU HA 1 28 PHE H 4.317 . 4.317 4.257 3.777 4.350 0.033 3 0 "[ . 1 . 2]" 1
54 1 27 VAL HB 1 28 PHE H 3.898 . 3.898 2.931 2.611 3.912 0.014 20 0 "[ . 1 . 2]" 1
55 1 28 PHE H 1 28 PHE HB3 3.305 . 3.305 2.866 2.359 3.163 . 0 0 "[ . 1 . 2]" 1
56 1 27 VAL H 1 29 LEU H 4.132 . 4.132 4.104 3.980 4.156 0.024 12 0 "[ . 1 . 2]" 1
57 1 28 PHE HB3 1 29 LEU H 3.253 . 3.253 2.719 2.559 2.901 . 0 0 "[ . 1 . 2]" 1
58 1 27 VAL HA 1 30 PHE H 3.770 . 3.770 3.412 3.254 3.571 . 0 0 "[ . 1 . 2]" 1
59 1 28 PHE H 1 30 PHE H 3.922 . 3.922 3.941 3.925 3.960 0.038 12 0 "[ . 1 . 2]" 1
60 1 29 LEU H 1 31 SER H 4.031 . 4.031 4.043 3.963 4.081 0.050 10 0 "[ . 1 . 2]" 1
61 1 30 PHE HB3 1 31 SER H 3.621 . 3.621 2.930 2.604 3.312 . 0 0 "[ . 1 . 2]" 1
62 1 30 PHE H 1 31 SER H . . 3.235 2.503 2.456 2.585 . 0 0 "[ . 1 . 2]" 1
63 1 31 SER H 1 31 SER HB3 3.354 . 3.354 2.518 2.079 3.361 0.007 11 0 "[ . 1 . 2]" 1
64 1 28 PHE HA 1 32 VAL H 4.051 . 4.051 4.025 3.898 4.079 0.028 18 0 "[ . 1 . 2]" 1
65 1 31 SER HA 1 32 VAL H 3.402 . 3.402 3.507 3.498 3.526 0.124 19 0 "[ . 1 . 2]" 1
66 1 31 SER H 1 32 VAL H 3.515 . 3.515 2.565 2.529 2.625 . 0 0 "[ . 1 . 2]" 1
67 1 32 VAL H 1 32 VAL HB 3.066 . 3.066 2.353 2.232 2.574 . 0 0 "[ . 1 . 2]" 1
68 1 32 VAL HA 1 33 VAL H 3.630 . 3.630 3.550 3.522 3.567 . 0 0 "[ . 1 . 2]" 1
69 1 32 VAL H 1 33 VAL H 3.306 . 3.306 2.653 2.535 2.782 . 0 0 "[ . 1 . 2]" 1
70 1 33 VAL H 1 34 ILE H 3.210 . 3.210 2.808 2.611 2.915 . 0 0 "[ . 1 . 2]" 1
71 1 34 ILE HA 1 35 GLY H 3.303 . 3.303 3.405 3.398 3.411 0.108 13 0 "[ . 1 . 2]" 1
72 1 34 ILE H 1 35 GLY H . . 3.484 2.584 2.498 2.685 . 0 0 "[ . 1 . 2]" 1
73 1 35 GLY HA3 1 36 SER H 3.028 . 3.028 2.590 2.581 2.599 . 0 0 "[ . 1 . 2]" 1
74 1 35 GLY H 1 36 SER H 3.703 . 3.703 2.706 2.668 2.741 . 0 0 "[ . 1 . 2]" 1
75 1 36 SER H 1 36 SER HA 2.968 . 2.968 2.843 2.827 2.853 . 0 0 "[ . 1 . 2]" 1
76 1 35 GLY HA3 1 37 ILE H 3.854 2.400 3.854 4.124 4.096 4.140 0.286 6 0 "[ . 1 . 2]" 1
77 1 36 SER H 1 37 ILE H 3.955 . 3.955 2.432 2.401 2.484 . 0 0 "[ . 1 . 2]" 1
78 1 34 ILE HA 1 38 TYR H 3.689 . 3.689 3.743 3.715 3.793 0.104 18 0 "[ . 1 . 2]" 1
79 1 36 SER HA 1 38 TYR H 4.281 . 4.281 4.323 4.295 4.358 0.077 4 0 "[ . 1 . 2]" 1
80 1 37 ILE HA 1 38 TYR H 3.881 . 3.881 3.523 3.517 3.528 . 0 0 "[ . 1 . 2]" 1
81 1 37 ILE H 1 38 TYR H 3.720 . 3.720 2.450 2.408 2.483 . 0 0 "[ . 1 . 2]" 1
82 1 38 TYR H 1 38 TYR HB3 3.702 . 3.702 2.971 2.361 3.428 . 0 0 "[ . 1 . 2]" 1
83 1 38 TYR HA 1 39 LEU H 4.970 2.800 4.970 3.542 3.509 3.573 . 0 0 "[ . 1 . 2]" 1
84 1 38 TYR HB3 1 39 LEU H 3.786 . 3.786 2.724 2.368 2.987 . 0 0 "[ . 1 . 2]" 1
85 1 38 TYR H 1 39 LEU H 4.793 2.800 4.793 2.837 2.751 3.011 0.049 7 0 "[ . 1 . 2]" 1
86 1 38 TYR HA 1 41 LEU H 3.145 . 3.145 3.112 3.003 3.179 0.034 11 0 "[ . 1 . 2]" 1
87 1 41 LEU HA 1 42 ARG H 3.187 . 3.187 3.342 3.339 3.346 0.159 19 0 "[ . 1 . 2]" 1
88 1 41 LEU H 1 42 ARG H 3.364 . 3.364 2.466 2.282 2.682 . 0 0 "[ . 1 . 2]" 1
89 1 42 ARG HA 1 43 LYS H 3.328 . 3.328 3.334 3.304 3.377 0.049 8 0 "[ . 1 . 2]" 1
90 1 42 ARG H 1 43 LYS H . . 3.011 2.479 2.126 2.781 . 0 0 "[ . 1 . 2]" 1
91 1 43 LYS H 1 43 LYS HA 2.995 . 2.995 2.917 2.810 2.959 . 0 0 "[ . 1 . 2]" 1
92 1 43 LYS HA 1 44 ARG H 3.235 . 3.235 3.124 2.927 3.280 0.045 11 0 "[ . 1 . 2]" 1
93 1 44 ARG HA 1 45 GLN H 3.395 . 3.395 2.674 2.148 3.480 0.085 20 0 "[ . 1 . 2]" 1
94 1 46 PRO HA 1 47 ASP H 3.467 . 3.467 2.573 2.171 3.540 0.073 7 0 "[ . 1 . 2]" 1
95 1 47 ASP H 1 47 ASP HA 2.640 . 2.640 2.812 2.809 2.815 0.175 10 0 "[ . 1 . 2]" 1
96 1 47 ASP HA 1 48 GLY H 2.570 . 2.570 2.766 2.764 2.771 0.201 9 0 "[ . 1 . 2]" 1
97 1 47 ASP H 1 48 GLY H 4.092 . 4.092 3.229 3.219 3.247 . 0 0 "[ . 1 . 2]" 1
98 1 49 PRO HA 1 50 LEU H 3.225 . 3.225 2.470 2.178 3.251 0.026 20 0 "[ . 1 . 2]" 1
99 1 50 LEU HA 1 51 GLU H 4.231 . 4.231 2.789 2.147 3.559 . 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 32
_Distance_constraint_stats_list.Viol_count 115
_Distance_constraint_stats_list.Viol_total 114.009
_Distance_constraint_stats_list.Viol_max 0.134
_Distance_constraint_stats_list.Viol_rms 0.0241
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0089
_Distance_constraint_stats_list.Viol_average_violations_only 0.0496
_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 14 SER 1.689 0.134 14 0 "[ . 1 . 2]"
1 15 ASN 0.010 0.006 17 0 "[ . 1 . 2]"
1 16 ILE 1.011 0.104 12 0 "[ . 1 . 2]"
1 18 LYS 1.935 0.134 14 0 "[ . 1 . 2]"
1 19 ILE 0.010 0.006 17 0 "[ . 1 . 2]"
1 20 ILE 1.011 0.104 12 0 "[ . 1 . 2]"
1 21 ILE 0.297 0.069 20 0 "[ . 1 . 2]"
1 22 GLY 1.843 0.128 9 0 "[ . 1 . 2]"
1 24 LEU 0.108 0.066 20 0 "[ . 1 . 2]"
1 25 ILE 0.477 0.069 20 0 "[ . 1 . 2]"
1 26 PHE 1.640 0.128 9 0 "[ . 1 . 2]"
1 27 VAL 0.178 0.045 12 0 "[ . 1 . 2]"
1 28 PHE 0.108 0.066 20 0 "[ . 1 . 2]"
1 29 LEU 0.363 0.055 16 0 "[ . 1 . 2]"
1 30 PHE 0.078 0.034 3 0 "[ . 1 . 2]"
1 31 SER 0.297 0.045 12 0 "[ . 1 . 2]"
1 32 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 VAL 0.188 0.049 12 0 "[ . 1 . 2]"
1 34 ILE 0.034 0.034 3 0 "[ . 1 . 2]"
1 35 GLY 0.120 0.027 10 0 "[ . 1 . 2]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ILE 0.005 0.005 12 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 14 SER O 1 18 LYS H 1.800 . 2.300 2.384 2.339 2.434 0.134 14 0 "[ . 1 . 2]" 2
2 1 14 SER O 1 18 LYS N 2.800 2.800 3.300 3.145 3.070 3.225 . 0 0 "[ . 1 . 2]" 2
3 1 15 ASN O 1 19 ILE H 1.800 . 2.300 2.195 1.953 2.303 0.003 3 0 "[ . 1 . 2]" 2
4 1 15 ASN O 1 19 ILE N 2.800 2.800 3.300 3.016 2.794 3.131 0.006 17 0 "[ . 1 . 2]" 2
5 1 16 ILE O 1 20 ILE H 1.800 . 2.300 2.172 2.077 2.259 . 0 0 "[ . 1 . 2]" 2
6 1 16 ILE O 1 20 ILE N 2.800 2.800 3.300 2.757 2.696 2.873 0.104 12 0 "[ . 1 . 2]" 2
7 1 18 LYS O 1 22 GLY H 1.800 . 2.300 2.110 1.874 2.298 . 0 0 "[ . 1 . 2]" 2
8 1 18 LYS O 1 22 GLY N 2.800 2.800 3.300 2.820 2.754 2.929 0.046 2 0 "[ . 1 . 2]" 2
9 1 21 ILE O 1 25 ILE H 1.800 . 2.300 1.918 1.780 2.142 0.020 15 0 "[ . 1 . 2]" 2
10 1 21 ILE O 1 25 ILE N 2.800 2.800 3.300 2.848 2.731 3.073 0.069 20 0 "[ . 1 . 2]" 2
11 1 22 GLY O 1 26 PHE H 1.800 . 2.300 2.380 2.325 2.428 0.128 9 0 "[ . 1 . 2]" 2
12 1 22 GLY O 1 26 PHE N 2.800 2.800 3.300 3.218 3.160 3.252 . 0 0 "[ . 1 . 2]" 2
13 1 24 LEU O 1 28 PHE H 1.800 . 2.300 1.983 1.762 2.073 0.038 20 0 "[ . 1 . 2]" 2
14 1 24 LEU O 1 28 PHE N 2.800 2.800 3.300 2.914 2.734 3.006 0.066 20 0 "[ . 1 . 2]" 2
15 1 25 ILE O 1 29 LEU H 1.800 . 2.300 2.024 1.844 2.300 0.000 6 0 "[ . 1 . 2]" 2
16 1 25 ILE O 1 29 LEU N 2.800 2.800 3.300 2.903 2.745 3.143 0.055 16 0 "[ . 1 . 2]" 2
17 1 26 PHE O 1 30 PHE H 1.800 . 2.300 2.146 1.933 2.319 0.019 12 0 "[ . 1 . 2]" 2
18 1 26 PHE O 1 30 PHE N 2.800 2.800 3.300 3.005 2.819 3.195 . 0 0 "[ . 1 . 2]" 2
19 1 27 VAL O 1 31 SER H 1.800 . 2.300 1.999 1.843 2.331 0.031 10 0 "[ . 1 . 2]" 2
20 1 27 VAL O 1 31 SER N 2.800 2.800 3.300 2.893 2.755 3.219 0.045 12 0 "[ . 1 . 2]" 2
21 1 28 PHE O 1 32 VAL H 1.800 . 2.300 2.064 1.952 2.253 . 0 0 "[ . 1 . 2]" 2
22 1 28 PHE O 1 32 VAL N 2.800 2.800 3.300 2.964 2.850 3.153 . 0 0 "[ . 1 . 2]" 2
23 1 29 LEU O 1 33 VAL H 1.800 . 2.300 2.227 1.952 2.349 0.049 12 0 "[ . 1 . 2]" 2
24 1 29 LEU O 1 33 VAL N 2.800 2.800 3.300 3.140 2.855 3.303 0.003 12 0 "[ . 1 . 2]" 2
25 1 30 PHE O 1 34 ILE H 1.800 . 2.300 2.114 1.914 2.295 . 0 0 "[ . 1 . 2]" 2
26 1 30 PHE O 1 34 ILE N 2.800 2.800 3.300 3.071 2.766 3.275 0.034 3 0 "[ . 1 . 2]" 2
27 1 31 SER O 1 35 GLY H 1.800 . 2.300 2.266 2.117 2.327 0.027 10 0 "[ . 1 . 2]" 2
28 1 31 SER O 1 35 GLY N 2.800 2.800 3.300 2.893 2.787 2.983 0.013 16 0 "[ . 1 . 2]" 2
29 1 32 VAL O 1 36 SER H 1.800 . 2.300 2.106 1.838 2.294 . 0 0 "[ . 1 . 2]" 2
30 1 32 VAL O 1 36 SER N 2.800 2.800 3.300 3.069 2.804 3.262 . 0 0 "[ . 1 . 2]" 2
31 1 33 VAL O 1 37 ILE H 1.800 . 2.300 2.096 1.943 2.243 . 0 0 "[ . 1 . 2]" 2
32 1 33 VAL O 1 37 ILE N 2.800 2.800 3.300 2.928 2.795 3.052 0.005 12 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 2:06:12 AM GMT (wattos1)