NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374048 |
1e76   |
4847 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e76
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 66
_Distance_constraint_stats_list.Viol_count 271
_Distance_constraint_stats_list.Viol_total 324.715
_Distance_constraint_stats_list.Viol_max 0.108
_Distance_constraint_stats_list.Viol_rms 0.0265
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0123
_Distance_constraint_stats_list.Viol_average_violations_only 0.0599
_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 0.293 0.080 4 0 "[ . 1 . 2]"
1 2 CYS 1.062 0.080 4 0 "[ . 1 . 2]"
1 3 CYS 1.051 0.086 19 0 "[ . 1 . 2]"
1 4 SER 1.739 0.088 2 0 "[ . 1 . 2]"
1 5 ASN 3.755 0.088 2 0 "[ . 1 . 2]"
1 6 PRO 2.359 0.108 7 0 "[ . 1 . 2]"
1 7 ARG 3.207 0.108 7 0 "[ . 1 . 2]"
1 8 CYS 1.921 0.089 12 0 "[ . 1 . 2]"
1 9 ALA 2.631 0.089 12 0 "[ . 1 . 2]"
1 10 TRP 5.013 0.095 1 0 "[ . 1 . 2]"
1 11 ARG 0.677 0.090 7 0 "[ . 1 . 2]"
1 12 CYS 1.494 0.090 7 0 "[ . 1 . 2]"
1 13 NH2 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 1 GLY QA 1 2 CYS H . . 3.230 2.242 2.123 2.365 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 3 CYS H . . 5.510 3.922 3.273 4.550 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY HA2 1 2 CYS H . . 3.420 2.605 2.153 3.487 0.067 11 0 "[ . 1 . 2]" 1
4 1 1 GLY HA3 1 2 CYS H . . 3.420 2.794 2.219 3.500 0.080 4 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 3 CYS H . . 4.110 2.905 1.746 4.164 0.054 14 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 5 ASN HB2 . . 3.790 3.639 2.485 3.866 0.076 9 0 "[ . 1 . 2]" 1
7 1 2 CYS QB 1 3 CYS H . . 3.620 2.696 2.236 3.152 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 3 CYS HB2 . . 3.610 2.586 2.172 3.592 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 3 CYS QB . . 3.200 2.403 2.041 2.880 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 3 CYS HB3 . . 3.610 3.126 2.326 3.665 0.055 15 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 4 SER H . . 3.890 2.765 2.377 3.109 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 12 CYS HA . . 4.290 3.990 2.569 4.376 0.086 19 0 "[ . 1 . 2]" 1
13 1 3 CYS HA 1 9 ALA HA . . 4.450 3.429 2.071 4.532 0.082 8 0 "[ . 1 . 2]" 1
14 1 3 CYS QB 1 12 CYS QB . . 7.060 3.278 2.120 4.412 . 0 0 "[ . 1 . 2]" 1
15 1 4 SER H 1 4 SER HB2 . . 3.480 3.419 3.252 3.554 0.074 13 0 "[ . 1 . 2]" 1
16 1 4 SER H 1 4 SER HB3 . . 3.080 2.827 2.449 3.148 0.068 19 0 "[ . 1 . 2]" 1
17 1 4 SER H 1 5 ASN H . . 3.020 2.782 2.124 3.083 0.063 14 0 "[ . 1 . 2]" 1
18 1 4 SER HA 1 4 SER HB2 . . 2.680 2.617 2.392 2.754 0.074 17 0 "[ . 1 . 2]" 1
19 1 4 SER HA 1 4 SER HB3 . . 2.460 2.320 2.194 2.466 0.006 13 0 "[ . 1 . 2]" 1
20 1 4 SER HA 1 5 ASN H . . 3.270 3.287 3.007 3.358 0.088 2 0 "[ . 1 . 2]" 1
21 1 5 ASN H 1 5 ASN HB2 . . 3.080 3.007 2.594 3.165 0.085 20 0 "[ . 1 . 2]" 1
22 1 5 ASN H 1 5 ASN HB3 . . 3.140 2.654 2.395 3.029 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASN HA 1 5 ASN HB2 . . 2.620 2.488 2.389 2.589 . 0 0 "[ . 1 . 2]" 1
24 1 5 ASN HA 1 6 PRO HD2 . . 2.770 2.418 2.216 2.595 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASN HA 1 6 PRO QD . . 2.550 2.104 2.020 2.273 . 0 0 "[ . 1 . 2]" 1
26 1 5 ASN HA 1 6 PRO HD3 . . 2.770 2.321 2.218 2.514 . 0 0 "[ . 1 . 2]" 1
27 1 5 ASN HB2 1 5 ASN HD21 . . 3.210 2.546 2.242 3.276 0.066 1 0 "[ . 1 . 2]" 1
28 1 5 ASN HB2 1 6 PRO HD2 . . 4.660 4.136 3.885 4.405 . 0 0 "[ . 1 . 2]" 1
29 1 5 ASN HB2 1 6 PRO QD . . 4.500 3.883 3.679 4.052 . 0 0 "[ . 1 . 2]" 1
30 1 5 ASN HB2 1 6 PRO HD3 . . 4.660 4.714 4.554 4.746 0.086 20 0 "[ . 1 . 2]" 1
31 1 5 ASN HB3 1 6 PRO QD . . 6.100 4.012 3.735 4.229 . 0 0 "[ . 1 . 2]" 1
32 1 6 PRO HA 1 7 ARG H . . 2.830 2.780 2.329 2.938 0.108 7 0 "[ . 1 . 2]" 1
33 1 6 PRO HA 1 9 ALA MB . . 5.260 3.085 2.082 4.194 . 0 0 "[ . 1 . 2]" 1
34 1 6 PRO QD 1 7 ARG H . . 5.440 3.585 2.831 4.285 . 0 0 "[ . 1 . 2]" 1
35 1 7 ARG H 1 7 ARG HA . . 2.900 2.957 2.917 2.977 0.077 9 0 "[ . 1 . 2]" 1
36 1 7 ARG H 1 7 ARG HB2 . . 3.170 2.977 2.648 3.243 0.073 20 0 "[ . 1 . 2]" 1
37 1 7 ARG H 1 7 ARG HB3 . . 2.960 2.784 2.422 3.031 0.071 8 0 "[ . 1 . 2]" 1
38 1 7 ARG H 1 7 ARG QG . . 4.520 4.118 3.978 4.168 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG H 1 8 CYS H . . 2.550 2.085 1.661 2.613 0.063 20 0 "[ . 1 . 2]" 1
40 1 7 ARG HA 1 7 ARG HB2 . . 2.620 2.527 2.390 2.655 0.035 8 0 "[ . 1 . 2]" 1
41 1 7 ARG HA 1 8 CYS H . . 3.550 3.461 3.185 3.609 0.059 14 0 "[ . 1 . 2]" 1
42 1 7 ARG HB2 1 7 ARG HE . . 5.500 3.705 1.944 4.818 . 0 0 "[ . 1 . 2]" 1
43 1 7 ARG HB3 1 7 ARG HE . . 5.500 3.769 2.379 5.058 . 0 0 "[ . 1 . 2]" 1
44 1 8 CYS H 1 8 CYS HB2 . . 3.950 2.865 1.973 3.490 . 0 0 "[ . 1 . 2]" 1
45 1 8 CYS H 1 8 CYS QB . . 3.450 2.731 1.958 3.203 . 0 0 "[ . 1 . 2]" 1
46 1 8 CYS H 1 8 CYS HB3 . . 3.950 3.523 3.075 3.939 . 0 0 "[ . 1 . 2]" 1
47 1 8 CYS H 1 9 ALA H . . 2.550 2.316 2.026 2.615 0.065 14 0 "[ . 1 . 2]" 1
48 1 8 CYS HA 1 9 ALA H . . 2.990 3.045 2.882 3.079 0.089 12 0 "[ . 1 . 2]" 1
49 1 9 ALA H 1 9 ALA HA . . 2.930 2.794 2.676 2.904 . 0 0 "[ . 1 . 2]" 1
50 1 9 ALA H 1 10 TRP H . . 3.270 2.973 2.744 3.263 . 0 0 "[ . 1 . 2]" 1
51 1 9 ALA HA 1 10 TRP H . . 3.450 3.464 3.199 3.538 0.088 1 0 "[ . 1 . 2]" 1
52 1 10 TRP H 1 10 TRP HB2 . . 3.240 2.178 2.100 2.286 . 0 0 "[ . 1 . 2]" 1
53 1 10 TRP H 1 10 TRP HB3 . . 3.300 3.386 3.375 3.395 0.095 1 0 "[ . 1 . 2]" 1
54 1 10 TRP H 1 10 TRP HD1 . . 3.080 2.871 2.442 3.152 0.072 10 0 "[ . 1 . 2]" 1
55 1 10 TRP H 1 11 ARG H . . 3.450 2.818 2.546 3.507 0.057 13 0 "[ . 1 . 2]" 1
56 1 10 TRP HB2 1 10 TRP HD1 . . 3.550 3.543 3.378 3.623 0.073 4 0 "[ . 1 . 2]" 1
57 1 10 TRP HB2 1 10 TRP HE3 . . 3.110 3.079 2.861 3.188 0.078 8 0 "[ . 1 . 2]" 1
58 1 10 TRP HB2 1 11 ARG H . . 4.140 2.627 2.076 3.980 . 0 0 "[ . 1 . 2]" 1
59 1 10 TRP HB3 1 10 TRP HD1 . . 3.670 3.693 3.569 3.752 0.082 14 0 "[ . 1 . 2]" 1
60 1 10 TRP HB3 1 10 TRP HE3 . . 3.240 2.795 2.510 3.103 . 0 0 "[ . 1 . 2]" 1
61 1 11 ARG H 1 12 CYS H . . 4.660 3.497 1.698 4.680 0.020 14 0 "[ . 1 . 2]" 1
62 1 11 ARG HA 1 12 CYS H . . 2.900 2.610 2.185 2.990 0.090 7 0 "[ . 1 . 2]" 1
63 1 12 CYS H 1 12 CYS HB2 . . 3.860 3.033 1.991 3.920 0.060 7 0 "[ . 1 . 2]" 1
64 1 12 CYS H 1 12 CYS QB . . 3.630 2.754 1.961 3.371 . 0 0 "[ . 1 . 2]" 1
65 1 12 CYS H 1 12 CYS HB3 . . 3.860 3.301 2.541 3.918 0.058 17 0 "[ . 1 . 2]" 1
66 1 12 CYS H 1 13 NH2 HN1 . . 5.190 3.726 2.242 4.682 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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