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 |
|
|
585722 |
2mie   |
19675 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mie
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 65
_Distance_constraint_stats_list.Viol_count 94
_Distance_constraint_stats_list.Viol_total 115.955
_Distance_constraint_stats_list.Viol_max 0.959
_Distance_constraint_stats_list.Viol_rms 0.0827
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0178
_Distance_constraint_stats_list.Viol_average_violations_only 0.1234
_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 HIS 3.141 0.959 6 3 "[- *.+ 1]"
1 2 GLU 0.131 0.074 4 0 "[ . 1]"
1 3 VAL 1.590 0.171 10 0 "[ . 1]"
1 4 PRO 2.164 0.414 8 0 "[ . 1]"
1 5 SER 3.028 0.899 7 2 "[ . + -1]"
1 6 GLY 1.740 0.205 3 0 "[ . 1]"
1 7 PRO 1.827 0.414 8 0 "[ . 1]"
1 8 ASN 0.837 0.136 8 0 "[ . 1]"
1 9 PRO 3.249 0.959 6 3 "[- *.+ 1]"
1 10 ILE 2.393 0.205 3 0 "[ . 1]"
1 11 SER 1.854 0.899 7 2 "[ . + -1]"
1 12 ASN 0.098 0.054 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 1 HIS H1 1 1 HIS HB2 3.290 . 4.643 2.895 2.394 3.698 . 0 0 "[ . 1]" 1
2 1 1 HIS H1 1 1 HIS HB3 4.568 . 7.176 3.496 2.520 4.202 . 0 0 "[ . 1]" 1
3 1 1 HIS H1 1 9 PRO QG 3.852 . 5.707 5.498 3.419 6.666 0.959 6 3 "[- *.+ 1]" 1
4 1 2 GLU H 1 2 GLU HB2 3.013 . 4.148 3.043 2.583 3.656 . 0 0 "[ . 1]" 1
5 1 2 GLU H 1 2 GLU HB3 2.590 . 3.429 2.722 2.493 3.153 . 0 0 "[ . 1]" 1
6 1 2 GLU H 1 4 PRO HB3 4.385 . 6.789 4.693 4.092 5.407 . 0 0 "[ . 1]" 1
7 1 2 GLU HA 1 2 GLU HB3 3.064 . 4.238 2.207 1.970 2.764 . 0 0 "[ . 1]" 1
8 1 2 GLU HA 1 3 VAL H 1.853 . 6.000 2.763 2.713 2.799 . 0 0 "[ . 1]" 1
9 1 2 GLU HA 1 3 VAL H 2.548 . 3.359 2.504 2.249 2.702 . 0 0 "[ . 1]" 1
10 1 2 GLU HB2 1 2 GLU QG 2.387 . 3.099 2.358 2.318 2.396 . 0 0 "[ . 1]" 1
11 1 2 GLU HB2 1 2 GLU QG 2.522 . 3.317 2.268 2.212 2.303 . 0 0 "[ . 1]" 1
12 1 2 GLU QG 1 3 VAL HB 2.305 . 2.969 2.952 2.798 3.043 0.074 4 0 "[ . 1]" 1
13 1 2 GLU QG 1 4 PRO HG3 3.287 . 6.000 5.036 4.538 5.325 . 0 0 "[ . 1]" 1
14 1 3 VAL H 1 3 VAL HB 2.397 . 3.115 3.145 2.834 3.286 0.171 10 0 "[ . 1]" 1
15 1 3 VAL H 1 4 PRO HA 1.987 . 6.000 4.377 4.186 4.540 . 0 0 "[ . 1]" 1
16 1 3 VAL H 1 4 PRO HG2 2.652 . 6.000 4.638 4.383 4.815 . 0 0 "[ . 1]" 1
17 1 3 VAL H 1 4 PRO HG3 2.521 . 3.316 3.357 3.238 3.432 0.116 3 0 "[ . 1]" 1
18 1 3 VAL HA 1 10 ILE H 2.753 . 3.701 3.282 3.195 3.353 . 0 0 "[ . 1]" 1
19 1 3 VAL HA 1 5 SER H 3.037 . 4.190 2.217 2.199 2.233 . 0 0 "[ . 1]" 1
20 1 3 VAL HA 1 9 PRO HB2 2.871 . 3.901 2.523 2.081 2.814 . 0 0 "[ . 1]" 1
21 1 3 VAL HA 1 10 ILE H 1.997 . 6.000 3.358 3.272 3.427 . 0 0 "[ . 1]" 1
22 1 3 VAL HB 1 3 VAL MG1 3.501 . 5.033 2.121 2.114 2.133 . 0 0 "[ . 1]" 1
23 1 3 VAL HB 1 3 VAL MG2 2.312 . 2.980 2.126 2.122 2.128 . 0 0 "[ . 1]" 1
24 1 4 PRO HA 1 4 PRO HB3 2.449 . 3.199 2.180 2.152 2.222 . 0 0 "[ . 1]" 1
25 1 4 PRO HA 1 4 PRO HB3 3.492 . 5.017 1.979 1.965 2.001 0.002 5 0 "[ . 1]" 1
26 1 4 PRO HB3 1 4 PRO HG2 2.101 . 2.653 2.108 2.096 2.119 . 0 0 "[ . 1]" 1
27 1 4 PRO HB3 1 4 PRO HG3 1.797 . 2.201 2.254 2.243 2.268 0.067 5 0 "[ . 1]" 1
28 1 4 PRO HB3 1 4 PRO HG3 1.745 . 2.126 2.162 2.138 2.197 0.071 7 0 "[ . 1]" 1
29 1 4 PRO QD 1 4 PRO HG2 2.073 . 2.610 2.186 2.176 2.195 . 0 0 "[ . 1]" 1
30 1 4 PRO HD2 1 6 GLY HA2 2.323 . 6.000 5.354 4.574 6.046 0.046 10 0 "[ . 1]" 1
31 1 4 PRO HD2 1 6 GLY HA3 2.336 . 6.000 4.314 3.453 5.239 . 0 0 "[ . 1]" 1
32 1 4 PRO HD3 1 7 PRO HG2 2.927 . 6.000 4.922 3.749 5.957 . 0 0 "[ . 1]" 1
33 1 4 PRO HG2 1 6 GLY H 3.067 . 4.243 3.605 3.031 4.105 . 0 0 "[ . 1]" 1
34 1 4 PRO HG2 1 7 PRO HD2 2.283 . 2.935 2.928 2.412 3.349 0.414 8 0 "[ . 1]" 1
35 1 5 SER H 1 5 SER HA 1.904 . 2.357 2.266 2.258 2.274 . 0 0 "[ . 1]" 1
36 1 5 SER H 1 5 SER HB2 3.003 . 4.130 3.301 2.990 3.795 . 0 0 "[ . 1]" 1
37 1 5 SER H 1 9 PRO HB2 2.926 . 3.996 3.289 2.766 3.752 . 0 0 "[ . 1]" 1
38 1 5 SER H 1 9 PRO QG 2.630 . 3.495 2.142 1.859 2.578 0.052 2 0 "[ . 1]" 1
39 1 5 SER HA 1 5 SER HB2 2.515 . 3.306 2.457 2.197 2.999 . 0 0 "[ . 1]" 1
40 1 5 SER HA 1 6 GLY H 3.263 . 4.594 2.800 2.590 3.033 . 0 0 "[ . 1]" 1
41 1 5 SER HA 1 6 GLY H 1.962 . 2.443 2.507 2.014 2.641 0.198 5 0 "[ . 1]" 1
42 1 5 SER HA 1 10 ILE H 2.841 . 3.850 2.848 2.032 3.175 . 0 0 "[ . 1]" 1
43 1 5 SER HA 1 11 SER H 3.009 . 4.141 3.624 2.922 4.216 0.075 6 0 "[ . 1]" 1
44 1 5 SER HA 1 11 SER HB2 3.128 . 4.351 3.925 2.711 5.250 0.899 7 2 "[ . + -1]" 1
45 1 6 GLY H 1 6 GLY QA 3.853 . 5.709 2.332 2.226 2.427 . 0 0 "[ . 1]" 1
46 1 6 GLY H 1 6 GLY HA3 2.342 . 3.028 2.451 2.315 2.590 . 0 0 "[ . 1]" 1
47 1 6 GLY H 1 9 PRO HB3 3.498 . 5.028 3.454 3.377 3.614 . 0 0 "[ . 1]" 1
48 1 6 GLY QA 1 10 ILE H 3.835 . 6.000 6.031 5.704 6.205 0.205 3 0 "[ . 1]" 1
49 1 7 PRO HA 1 8 ASN H 3.038 . 4.192 3.033 2.385 3.557 . 0 0 "[ . 1]" 1
50 1 7 PRO HB2 1 8 ASN H 3.020 . 4.160 3.093 1.744 4.268 0.136 8 0 "[ . 1]" 1
51 1 8 ASN H 1 8 ASN HA 2.870 . 3.900 2.585 2.268 2.926 . 0 0 "[ . 1]" 1
52 1 8 ASN H 1 8 ASN QB 2.545 . 3.354 2.975 2.358 3.255 . 0 0 "[ . 1]" 1
53 1 8 ASN H 1 8 ASN QB 3.035 . 4.187 2.842 2.038 3.186 . 0 0 "[ . 1]" 1
54 1 8 ASN HA 1 8 ASN QB 4.748 . 7.566 2.192 2.157 2.376 . 0 0 "[ . 1]" 1
55 1 8 ASN HA 1 8 ASN QB 2.747 . 3.690 1.916 1.750 2.088 0.054 6 0 "[ . 1]" 1
56 1 8 ASN QB 1 12 ASN QB 1.868 . 2.304 2.074 1.889 2.348 0.044 6 0 "[ . 1]" 1
57 1 9 PRO HB2 1 9 PRO QG . . 2.497 2.209 2.172 2.236 . 0 0 "[ . 1]" 1
58 1 9 PRO HD2 1 9 PRO QG 3.349 . 4.751 2.240 2.174 2.262 . 0 0 "[ . 1]" 1
59 1 10 ILE H 1 10 ILE HB 2.289 . 2.944 2.852 2.629 3.044 0.100 8 0 "[ . 1]" 1
60 1 10 ILE H 1 10 ILE HG12 3.628 . 5.273 4.162 3.643 4.922 . 0 0 "[ . 1]" 1
61 1 10 ILE H 1 10 ILE HG13 3.203 . 4.485 3.506 2.465 4.660 0.175 7 0 "[ . 1]" 1
62 1 10 ILE HA 1 11 SER H 2.287 . 6.000 3.273 2.528 3.553 . 0 0 "[ . 1]" 1
63 1 10 ILE HB 1 10 ILE MG 2.310 . 2.977 2.127 2.120 2.133 . 0 0 "[ . 1]" 1
64 1 10 ILE MD 1 10 ILE HG13 2.082 . 2.624 2.119 2.118 2.120 . 0 0 "[ . 1]" 1
65 1 12 ASN HA 1 12 ASN QB 3.103 . 4.307 2.307 2.168 2.403 . 0 0 "[ . 1]" 1
stop_
save_
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