NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
426404 |
2h8s   |
7177 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2h8s
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 94
_Distance_constraint_stats_list.Viol_count 279
_Distance_constraint_stats_list.Viol_total 323.646
_Distance_constraint_stats_list.Viol_max 0.205
_Distance_constraint_stats_list.Viol_rms 0.0251
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0086
_Distance_constraint_stats_list.Viol_average_violations_only 0.0580
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 1.229 0.191 3 0 "[ . 1 . 2]"
1 3 CYS 4.223 0.205 5 0 "[ . 1 . 2]"
1 4 SER 1.801 0.106 5 0 "[ . 1 . 2]"
1 5 ASP 3.606 0.205 5 0 "[ . 1 . 2]"
1 6 PRO 1.907 0.154 4 0 "[ . 1 . 2]"
1 7 ARG 2.348 0.154 4 0 "[ . 1 . 2]"
1 8 CYS 3.412 0.191 3 0 "[ . 1 . 2]"
1 9 ASN 1.725 0.103 4 0 "[ . 1 . 2]"
1 10 TYR 1.334 0.113 20 0 "[ . 1 . 2]"
1 11 ASP 2.631 0.122 13 0 "[ . 1 . 2]"
1 12 HIS 4.343 0.122 13 0 "[ . 1 . 2]"
1 13 PRO 0.006 0.006 4 0 "[ . 1 . 2]"
1 14 GLU 0.951 0.096 2 0 "[ . 1 . 2]"
1 15 ILE 1.056 0.096 2 0 "[ . 1 . 2]"
1 16 CYS 1.794 0.118 5 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 1 GLY QA 1 3 CYS H 3.265 . 4.730 3.536 3.190 3.777 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS QB 2.540 . 3.280 2.203 2.130 2.243 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 4 SER H 3.905 2.400 5.410 4.051 3.901 4.245 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HB2 1 3 CYS H 2.800 . 4.000 3.796 3.626 3.940 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HB2 1 8 CYS QB 3.000 . 4.200 4.207 4.024 4.391 0.191 3 0 "[ . 1 . 2]" 1
6 1 2 CYS HB3 1 3 CYS H 2.800 . 3.650 2.628 2.404 3.003 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS H 1 4 SER H 2.180 . 2.680 2.707 2.684 2.736 0.056 20 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 5 ASP H 2.925 . 4.250 4.344 4.295 4.455 0.205 5 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 16 CYS HA 3.575 2.300 5.180 5.264 5.247 5.298 0.118 5 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 16 CYS HB2 3.590 . 5.380 5.166 4.373 5.418 0.038 20 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 16 CYS HB3 3.650 . 5.500 4.665 4.034 4.839 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HB2 1 4 SER H 2.580 . 3.360 3.097 2.985 3.182 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HB2 1 16 CYS HA 3.570 . 5.540 5.140 4.857 5.357 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS HB2 1 16 CYS QB 4.580 3.400 5.760 4.084 3.793 4.215 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HB3 1 4 SER H 3.220 . 4.640 4.196 4.087 4.249 . 0 0 "[ . 1 . 2]" 1
16 1 4 SER HA 1 5 ASP H 2.520 . 3.740 3.482 3.464 3.498 . 0 0 "[ . 1 . 2]" 1
17 1 4 SER HB2 1 5 ASP H 2.765 . 3.730 3.793 3.779 3.836 0.106 5 0 "[ . 1 . 2]" 1
18 1 4 SER HB3 1 5 ASP H 3.265 . 4.730 2.726 2.534 2.807 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASP HA 1 6 PRO HD2 2.115 . 2.430 1.967 1.874 2.481 0.051 4 0 "[ . 1 . 2]" 1
20 1 5 ASP HA 1 6 PRO HD3 2.115 . 2.430 2.420 1.853 2.506 0.076 17 0 "[ . 1 . 2]" 1
21 1 5 ASP HA 1 6 PRO HG2 3.155 . 4.310 4.151 4.079 4.333 0.023 4 0 "[ . 1 . 2]" 1
22 1 5 ASP HA 1 6 PRO HG3 3.155 . 4.510 4.348 4.051 4.382 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASP HB2 1 6 PRO HD2 3.635 . 5.470 3.726 3.486 4.262 . 0 0 "[ . 1 . 2]" 1
24 1 5 ASP HB2 1 6 PRO QD 3.530 . 5.260 3.592 3.394 3.804 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASP HB2 1 6 PRO HD3 3.635 . 5.470 4.761 4.274 4.950 . 0 0 "[ . 1 . 2]" 1
26 1 6 PRO HA 1 7 ARG H 2.680 . 3.560 3.538 3.508 3.560 0.000 15 0 "[ . 1 . 2]" 1
27 1 6 PRO HA 1 9 ASN HB2 2.285 . 2.970 3.035 2.993 3.073 0.103 4 0 "[ . 1 . 2]" 1
28 1 6 PRO HA 1 9 ASN HB3 2.285 . 2.770 2.546 2.404 2.716 . 0 0 "[ . 1 . 2]" 1
29 1 6 PRO HB2 1 7 ARG H 3.315 . 4.330 3.175 2.570 3.273 . 0 0 "[ . 1 . 2]" 1
30 1 6 PRO HB3 1 7 ARG H 3.315 . 4.830 4.159 3.934 4.211 . 0 0 "[ . 1 . 2]" 1
31 1 6 PRO QD 1 7 ARG H 2.925 . 4.050 2.936 2.567 3.029 . 0 0 "[ . 1 . 2]" 1
32 1 6 PRO HG2 1 7 ARG H 3.045 . 3.890 2.625 2.430 3.834 . 0 0 "[ . 1 . 2]" 1
33 1 6 PRO HG3 1 7 ARG H 3.045 . 4.290 4.092 3.978 4.444 0.154 4 0 "[ . 1 . 2]" 1
34 1 7 ARG H 1 10 TYR QB 3.190 . 4.780 4.837 4.658 4.893 0.113 20 0 "[ . 1 . 2]" 1
35 1 7 ARG HA 1 8 CYS H 2.650 . 3.500 3.547 3.528 3.568 0.068 17 0 "[ . 1 . 2]" 1
36 1 7 ARG QB 1 8 CYS H 2.800 . 3.800 2.358 2.170 2.561 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG QG 1 8 CYS H 3.995 . 6.190 3.662 2.862 4.401 . 0 0 "[ . 1 . 2]" 1
38 1 8 CYS H 1 9 ASN H 2.335 . 2.870 2.624 2.561 2.666 . 0 0 "[ . 1 . 2]" 1
39 1 8 CYS HA 1 11 ASP H 2.690 . 3.580 3.412 3.321 3.505 . 0 0 "[ . 1 . 2]" 1
40 1 8 CYS HA 1 11 ASP QB 3.400 . 5.000 2.429 2.109 2.622 . 0 0 "[ . 1 . 2]" 1
41 1 8 CYS HA 1 12 HIS HE1 2.860 . 3.920 3.982 3.957 4.037 0.117 2 0 "[ . 1 . 2]" 1
42 1 8 CYS QB 1 9 ASN H 2.795 . 3.790 2.633 2.537 2.699 . 0 0 "[ . 1 . 2]" 1
43 1 8 CYS HB2 1 9 ASN H 3.000 . 4.200 3.771 3.699 3.852 . 0 0 "[ . 1 . 2]" 1
44 1 8 CYS HB3 1 9 ASN H 3.000 . 4.200 2.688 2.583 2.757 . 0 0 "[ . 1 . 2]" 1
45 1 9 ASN H 1 10 TYR H 2.285 . 2.770 2.666 2.600 2.708 . 0 0 "[ . 1 . 2]" 1
46 1 9 ASN HA 1 12 HIS H 2.690 . 3.580 3.589 3.501 3.659 0.079 13 0 "[ . 1 . 2]" 1
47 1 9 ASN QB 1 10 TYR H 2.240 . 2.680 2.352 2.273 2.439 . 0 0 "[ . 1 . 2]" 1
48 1 9 ASN QB 1 10 TYR HA 3.455 . 5.110 3.985 3.928 4.052 . 0 0 "[ . 1 . 2]" 1
49 1 9 ASN HB2 1 10 TYR H 2.350 . 3.900 3.623 3.539 3.698 . 0 0 "[ . 1 . 2]" 1
50 1 9 ASN HB3 1 10 TYR H 2.350 . 2.900 2.382 2.299 2.475 . 0 0 "[ . 1 . 2]" 1
51 1 10 TYR HA 1 11 ASP H 2.625 . 3.450 3.442 3.383 3.474 0.024 5 0 "[ . 1 . 2]" 1
52 1 10 TYR HA 1 12 HIS H 3.125 . 5.450 4.420 4.249 4.574 . 0 0 "[ . 1 . 2]" 1
53 1 10 TYR QB 1 11 ASP HA 3.190 . 4.580 4.187 3.976 4.300 . 0 0 "[ . 1 . 2]" 1
54 1 10 TYR QB 1 13 PRO QD 3.875 . 5.950 5.386 4.892 5.884 . 0 0 "[ . 1 . 2]" 1
55 1 10 TYR HB2 1 11 ASP H 2.875 . 4.650 3.821 3.069 4.125 . 0 0 "[ . 1 . 2]" 1
56 1 10 TYR HB3 1 11 ASP H 2.875 . 3.950 3.160 2.840 3.832 . 0 0 "[ . 1 . 2]" 1
57 1 11 ASP HA 1 12 HIS H 2.680 . 3.560 3.508 3.473 3.539 . 0 0 "[ . 1 . 2]" 1
58 1 11 ASP QB 1 13 PRO QD 4.525 . 7.250 4.403 4.262 4.607 . 0 0 "[ . 1 . 2]" 1
59 1 11 ASP HB2 1 12 HIS H 2.795 . 3.790 3.822 3.646 3.903 0.113 9 0 "[ . 1 . 2]" 1
60 1 11 ASP HB2 1 12 HIS HD2 3.045 . 4.790 4.871 4.847 4.912 0.122 13 0 "[ . 1 . 2]" 1
61 1 11 ASP HB3 1 12 HIS H 2.795 . 3.790 2.693 2.559 2.790 . 0 0 "[ . 1 . 2]" 1
62 1 11 ASP HB3 1 12 HIS HD2 3.045 . 4.290 3.582 3.381 3.731 . 0 0 "[ . 1 . 2]" 1
63 1 11 ASP HB3 1 12 HIS HE1 3.605 . 5.410 4.170 3.899 4.351 . 0 0 "[ . 1 . 2]" 1
64 1 12 HIS H 1 13 PRO HD2 3.280 . 4.760 4.364 3.728 4.766 0.006 4 0 "[ . 1 . 2]" 1
65 1 12 HIS H 1 13 PRO HD3 2.780 . 3.760 3.113 2.844 3.511 . 0 0 "[ . 1 . 2]" 1
66 1 12 HIS HA 1 13 PRO HD2 2.665 . 3.530 2.576 2.091 2.830 . 0 0 "[ . 1 . 2]" 1
67 1 12 HIS HA 1 13 PRO HD3 2.665 . 3.530 2.637 2.237 3.281 . 0 0 "[ . 1 . 2]" 1
68 1 12 HIS HA 1 14 GLU H 2.735 . 3.670 3.299 3.072 3.554 . 0 0 "[ . 1 . 2]" 1
69 1 12 HIS HB2 1 15 ILE HB 2.830 . 3.860 3.096 2.594 3.452 . 0 0 "[ . 1 . 2]" 1
70 1 12 HIS HB2 1 15 ILE MD 3.495 . 5.190 3.814 3.200 5.201 0.011 14 0 "[ . 1 . 2]" 1
71 1 12 HIS HB2 1 15 ILE HG12 3.750 . 5.700 5.306 3.954 5.735 0.035 13 0 "[ . 1 . 2]" 1
72 1 12 HIS HB2 1 15 ILE HG13 3.750 . 5.700 4.312 3.951 4.564 . 0 0 "[ . 1 . 2]" 1
73 1 12 HIS HB2 1 15 ILE MG 4.040 . 6.280 4.299 3.814 4.777 . 0 0 "[ . 1 . 2]" 1
74 1 12 HIS HB3 1 15 ILE HB 2.830 . 3.360 2.661 2.135 3.300 . 0 0 "[ . 1 . 2]" 1
75 1 12 HIS HB3 1 15 ILE MD 3.495 . 4.590 2.742 2.029 4.185 . 0 0 "[ . 1 . 2]" 1
76 1 12 HIS HB3 1 15 ILE HG12 3.750 . 5.700 3.985 2.493 4.629 . 0 0 "[ . 1 . 2]" 1
77 1 12 HIS HB3 1 15 ILE MG 4.040 . 5.280 4.054 3.486 4.644 . 0 0 "[ . 1 . 2]" 1
78 1 13 PRO HA 1 14 GLU H 2.680 . 3.560 3.482 3.419 3.533 . 0 0 "[ . 1 . 2]" 1
79 1 13 PRO HA 1 16 CYS H 3.300 . 4.800 3.599 3.414 3.839 . 0 0 "[ . 1 . 2]" 1
80 1 13 PRO HD2 1 14 GLU H 3.685 . 5.570 2.483 2.280 2.770 . 0 0 "[ . 1 . 2]" 1
81 1 13 PRO HD3 1 14 GLU H 3.685 . 5.570 3.738 3.634 3.896 . 0 0 "[ . 1 . 2]" 1
82 1 14 GLU H 1 16 CYS H 3.140 . 4.480 4.012 3.824 4.131 . 0 0 "[ . 1 . 2]" 1
83 1 14 GLU HG2 1 15 ILE MD 4.165 . 6.530 3.968 2.204 4.465 . 0 0 "[ . 1 . 2]" 1
84 1 14 GLU HG2 1 15 ILE HG12 4.525 . 7.250 3.687 2.340 5.098 . 0 0 "[ . 1 . 2]" 1
85 1 14 GLU HG2 1 15 ILE HG13 4.525 . 7.250 3.082 1.983 5.052 . 0 0 "[ . 1 . 2]" 1
86 1 14 GLU HG2 1 15 ILE MG 3.670 . 5.740 5.066 4.440 5.758 0.018 19 0 "[ . 1 . 2]" 1
87 1 14 GLU HG3 1 15 ILE MD 4.165 . 6.530 3.828 2.573 5.806 . 0 0 "[ . 1 . 2]" 1
88 1 14 GLU HG3 1 15 ILE HG13 4.525 . 7.250 3.037 1.763 5.166 0.037 17 0 "[ . 1 . 2]" 1
89 1 14 GLU HG3 1 15 ILE MG 3.670 . 5.740 5.165 4.479 5.836 0.096 2 0 "[ . 1 . 2]" 1
90 1 15 ILE HA 1 16 CYS H 2.680 . 3.560 3.538 3.522 3.549 . 0 0 "[ . 1 . 2]" 1
91 1 15 ILE HB 1 16 CYS HB2 3.650 . 5.900 4.162 3.986 4.284 . 0 0 "[ . 1 . 2]" 1
92 1 15 ILE MD 1 16 CYS HA 4.165 . 6.530 5.973 5.800 6.313 . 0 0 "[ . 1 . 2]" 1
93 1 15 ILE MG 1 16 CYS HA 3.515 . 5.230 3.687 3.560 3.889 . 0 0 "[ . 1 . 2]" 1
94 1 15 ILE MG 1 16 CYS HB2 4.165 . 6.530 4.654 4.067 4.989 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 12:45:47 AM GMT (wattos1)