NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585727 |
2mif   |
19677 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mif
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 42
_Distance_constraint_stats_list.Viol_count 93
_Distance_constraint_stats_list.Viol_total 222.447
_Distance_constraint_stats_list.Viol_max 1.821
_Distance_constraint_stats_list.Viol_rms 0.2097
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0530
_Distance_constraint_stats_list.Viol_average_violations_only 0.2392
_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 14.647 1.821 8 8 "[*** * *+**]"
1 2 GLU 3.908 0.713 2 1 "[ + . 1]"
1 3 VAL 5.245 1.384 1 4 "[+ * - *]"
1 4 PRO 11.856 1.821 8 7 "[*** * -+*1]"
1 5 SER 1.009 0.126 1 0 "[ . 1]"
1 6 GLY 0.007 0.007 9 0 "[ . 1]"
1 7 PRO 1.835 0.400 1 0 "[ . 1]"
1 8 ASN 1.342 0.277 9 0 "[ . 1]"
1 9 PRO 3.740 0.713 2 1 "[ + . 1]"
1 10 SER 0.000 0.000 . 0 "[ . 1]"
1 11 SER 0.000 0.000 . 0 "[ . 1]"
1 12 ASN 0.000 0.000 . 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 3 VAL QG 3.875 . 5.752 5.789 3.982 7.136 1.384 1 4 "[+ * - *]" 1
2 1 1 HIS H1 1 4 PRO QB 4.035 . 6.070 7.093 6.431 7.891 1.821 8 7 "[*** * -+*1]" 1
3 1 2 GLU H 1 2 GLU HB2 2.348 . 3.037 2.660 2.037 3.542 0.505 2 1 "[ + . 1]" 1
4 1 2 GLU H 1 2 GLU HB3 2.783 . 3.751 2.864 2.583 3.458 . 0 0 "[ . 1]" 1
5 1 2 GLU HA 1 2 GLU HB2 3.521 . 5.071 2.396 2.349 2.542 . 0 0 "[ . 1]" 1
6 1 2 GLU HA 1 3 VAL H 2.000 . 2.500 2.259 2.096 2.531 0.031 1 0 "[ . 1]" 1
7 1 2 GLU HB2 1 2 GLU HG2 2.426 . 3.162 2.472 2.359 3.015 . 0 0 "[ . 1]" 1
8 1 2 GLU HB2 1 9 PRO HB3 2.375 . 3.080 3.037 1.899 3.480 0.400 1 0 "[ . 1]" 1
9 1 2 GLU HB2 1 9 PRO HB3 2.035 . 2.553 2.241 1.822 2.318 . 0 0 "[ . 1]" 1
10 1 2 GLU HB2 1 9 PRO HG3 1.925 . 2.388 2.474 2.397 2.709 0.321 1 0 "[ . 1]" 1
11 1 2 GLU HB3 1 2 GLU HG2 2.943 . 4.025 2.570 2.415 3.012 . 0 0 "[ . 1]" 1
12 1 2 GLU HB3 1 9 PRO HD3 2.025 . 2.538 2.690 2.544 3.251 0.713 2 1 "[ + . 1]" 1
13 1 3 VAL H 1 3 VAL HB 2.452 . 3.203 2.998 2.644 3.487 0.284 9 0 "[ . 1]" 1
14 1 3 VAL H 1 3 VAL QG 2.380 . 3.088 2.540 2.139 3.004 . 0 0 "[ . 1]" 1
15 1 3 VAL HA 1 4 PRO HG2 4.011 . 6.022 3.595 3.515 3.659 . 0 0 "[ . 1]" 1
16 1 4 PRO HA 1 4 PRO HG2 2.642 . 6.000 3.928 3.845 3.971 . 0 0 "[ . 1]" 1
17 1 4 PRO HA 1 5 SER H 2.506 . 3.291 2.584 2.504 2.669 . 0 0 "[ . 1]" 1
18 1 4 PRO HA 1 8 ASN H 2.185 . 6.000 5.943 5.469 6.086 0.086 10 0 "[ . 1]" 1
19 1 4 PRO HA 1 8 ASN H 2.920 . 6.000 4.653 4.569 4.791 . 0 0 "[ . 1]" 1
20 1 4 PRO QB 1 4 PRO HD2 2.106 . 6.000 3.436 3.393 3.492 . 0 0 "[ . 1]" 1
21 1 4 PRO QB 1 8 ASN H 2.666 . 3.554 3.251 3.052 3.325 . 0 0 "[ . 1]" 1
22 1 4 PRO QB 1 9 PRO HB3 2.226 . 2.846 2.895 2.801 2.950 0.104 9 0 "[ . 1]" 1
23 1 4 PRO QB 1 11 SER H 2.966 . 4.065 3.660 3.512 3.884 . 0 0 "[ . 1]" 1
24 1 4 PRO HD2 1 6 GLY HA2 2.267 . 6.000 3.721 3.250 4.740 . 0 0 "[ . 1]" 1
25 1 4 PRO HD2 1 6 GLY HA3 2.263 . 6.000 5.126 4.773 6.007 0.007 9 0 "[ . 1]" 1
26 1 4 PRO HG2 1 8 ASN H 3.251 . 4.572 3.701 3.303 4.590 0.018 2 0 "[ . 1]" 1
27 1 5 SER H 1 5 SER HA 2.340 . 3.025 2.428 2.177 2.613 . 0 0 "[ . 1]" 1
28 1 5 SER H 1 5 SER HB2 3.256 . 4.581 2.825 2.466 3.241 . 0 0 "[ . 1]" 1
29 1 5 SER H 1 7 PRO HB2 2.403 . 6.000 6.010 5.995 6.020 0.020 4 0 "[ . 1]" 1
30 1 5 SER H 1 7 PRO HG2 2.865 . 3.891 3.982 3.947 4.017 0.126 1 0 "[ . 1]" 1
31 1 5 SER HA 1 5 SER HB2 2.421 . 3.154 2.410 2.243 2.699 . 0 0 "[ . 1]" 1
32 1 5 SER HA 1 6 GLY H 2.162 . 2.746 2.288 1.947 2.497 . 0 0 "[ . 1]" 1
33 1 6 GLY H 1 6 GLY HA3 2.658 . 3.541 2.932 2.902 2.953 . 0 0 "[ . 1]" 1
34 1 7 PRO HB2 1 7 PRO HG2 1.955 . 2.433 2.329 2.320 2.337 . 0 0 "[ . 1]" 1
35 1 7 PRO HB2 1 8 ASN H 2.792 . 3.766 2.222 2.084 2.702 . 0 0 "[ . 1]" 1
36 1 7 PRO HB3 1 7 PRO HD2 3.580 . 5.182 3.865 3.850 3.881 . 0 0 "[ . 1]" 1
37 1 8 ASN H 1 8 ASN HB2 2.787 . 3.758 3.544 2.767 4.035 0.277 9 0 "[ . 1]" 1
38 1 8 ASN H 1 8 ASN HB3 3.205 . 4.489 3.337 2.861 3.840 . 0 0 "[ . 1]" 1
39 1 9 PRO HA 1 9 PRO HB3 2.933 . 4.008 2.277 2.255 2.295 . 0 0 "[ . 1]" 1
40 1 9 PRO HA 1 10 SER H 3.089 . 4.282 2.187 1.905 2.439 . 0 0 "[ . 1]" 1
41 1 9 PRO HA 1 11 SER H 3.263 . 4.594 2.969 2.712 3.270 . 0 0 "[ . 1]" 1
42 1 9 PRO HA 1 11 SER H 2.224 . 2.842 2.433 2.194 2.670 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 11:37:54 AM GMT (wattos1)