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 |
|
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624218 |
6beq   |
30359 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6beq
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 37
_Distance_constraint_stats_list.Viol_count 185
_Distance_constraint_stats_list.Viol_total 1339.723
_Distance_constraint_stats_list.Viol_max 1.026
_Distance_constraint_stats_list.Viol_rms 0.2010
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0905
_Distance_constraint_stats_list.Viol_average_violations_only 0.3621
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ALA 10.871 0.984 16 7 "[ * . 1 **+ **-]"
1 3 ARG 20.337 0.984 16 13 "[ ** . ***** -*+ ***]"
1 5 DPR 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ARG 15.481 0.928 20 12 "[- * .****1** .* **+]"
1 8 DTH 9.872 0.995 2 9 "[ + .***** -. **]"
1 9 PRO 12.388 0.995 2 9 "[ + .***** -. **]"
1 10 GLU 18.661 1.026 10 11 "[ **-****+ * * * 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 ALA HA 1 2 ALA H 3.500 2.300 4.700 3.439 3.116 3.638 . 0 0 "[ . 1 . 2]" 1
2 1 2 ALA H 1 2 ALA HA 3.500 2.300 4.700 2.880 2.724 3.016 . 0 0 "[ . 1 . 2]" 1
3 1 2 ALA H 1 2 ALA MB 3.500 2.300 4.700 2.304 1.981 2.670 0.319 1 0 "[ . 1 . 2]" 1
4 1 2 ALA H 1 3 ARG H 4.500 2.900 6.100 2.566 1.916 3.037 0.984 16 7 "[ * . 1 *-+ ***]" 1
5 1 2 ALA H 1 3 ARG QB 4.500 2.900 6.100 4.575 3.592 5.528 . 0 0 "[ . 1 . 2]" 1
6 1 2 ALA H 1 3 ARG HG3 4.500 2.900 6.100 5.460 3.645 6.808 0.708 15 3 "[ . 1 *+ -]" 1
7 1 2 ALA H 1 10 GLU HA 4.500 2.900 6.100 3.798 3.285 4.329 . 0 0 "[ . 1 . 2]" 1
8 1 2 ALA HA 1 3 ARG H 3.500 2.300 4.700 3.375 3.023 3.599 . 0 0 "[ . 1 . 2]" 1
9 1 2 ALA MB 1 3 ARG H 4.500 2.900 6.100 3.166 2.862 3.729 0.038 19 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 3 ARG HA 3.500 2.300 4.700 2.955 2.908 3.044 . 0 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 3 ARG QB 4.500 2.900 6.100 2.805 2.097 3.276 0.803 19 5 "[ . 1 -** +*]" 1
12 1 3 ARG H 1 3 ARG QD 4.500 2.900 6.100 4.432 3.772 5.206 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG H 1 3 ARG HE 4.500 2.900 6.100 5.320 4.609 6.585 0.485 19 0 "[ . 1 . 2]" 1
14 1 3 ARG H 1 3 ARG HG2 4.500 2.900 6.100 3.235 2.202 4.658 0.698 11 6 "[ * . **-*+ . 2]" 1
15 1 3 ARG H 1 3 ARG HG3 4.500 2.900 6.100 3.505 2.773 4.727 0.127 6 0 "[ . 1 . 2]" 1
16 1 5 DPR HA 1 6 ARG H 2.500 . 3.200 2.215 1.940 2.563 . 0 0 "[ . 1 . 2]" 1
17 1 6 ARG H 1 6 ARG HA 3.500 2.300 4.700 2.907 2.749 3.007 . 0 0 "[ . 1 . 2]" 1
18 1 6 ARG H 1 6 ARG QB 4.500 2.900 6.100 2.384 1.972 2.655 0.928 20 10 "[- .****1** .* *+]" 1
19 1 6 ARG H 1 6 ARG QD 4.500 2.900 6.100 4.317 3.208 4.850 . 0 0 "[ . 1 . 2]" 1
20 1 6 ARG H 1 6 ARG HE 4.500 2.900 6.100 5.034 4.056 6.685 0.585 19 1 "[ . 1 . +2]" 1
21 1 6 ARG H 1 6 ARG HG2 4.500 2.900 6.100 3.759 2.138 4.545 0.762 3 1 "[ + . 1 . 2]" 1
22 1 6 ARG H 1 6 ARG HG3 4.500 2.900 6.100 3.350 2.347 4.449 0.553 18 1 "[ . 1 . + 2]" 1
23 1 6 ARG H 1 10 GLU QG 4.500 2.900 6.100 4.200 3.170 5.875 . 0 0 "[ . 1 . 2]" 1
24 1 6 ARG HE 1 6 ARG HG3 4.500 2.900 6.100 3.362 2.428 4.095 0.472 3 0 "[ . 1 . 2]" 1
25 1 8 DTH HA 1 9 PRO HD2 3.500 2.300 4.700 2.373 1.937 2.887 0.363 3 0 "[ . 1 . 2]" 1
26 1 8 DTH HA 1 9 PRO HD3 4.500 2.900 6.100 2.462 1.905 2.935 0.995 2 9 "[ + .***** -. **]" 1
27 1 9 PRO HA 1 9 PRO HB3 3.500 2.300 4.700 2.274 2.136 2.407 0.164 8 0 "[ . 1 . 2]" 1
28 1 9 PRO HA 1 10 GLU H 3.500 2.300 4.700 3.384 3.122 3.620 . 0 0 "[ . 1 . 2]" 1
29 1 9 PRO HB3 1 10 GLU H 4.500 2.900 6.100 4.539 4.148 4.754 . 0 0 "[ . 1 . 2]" 1
30 1 9 PRO HD2 1 9 PRO HG2 3.500 2.300 4.700 2.366 2.122 2.631 0.178 20 0 "[ . 1 . 2]" 1
31 1 9 PRO HD2 1 9 PRO HG3 3.500 2.300 4.700 2.844 2.633 3.093 . 0 0 "[ . 1 . 2]" 1
32 1 9 PRO HD2 1 10 GLU H 4.500 2.900 6.100 3.027 2.578 3.538 0.322 1 0 "[ . 1 . 2]" 1
33 1 9 PRO HD3 1 10 GLU H 4.500 2.900 6.100 4.105 3.936 4.413 . 0 0 "[ . 1 . 2]" 1
34 1 10 GLU H 1 10 GLU HA 3.500 2.300 4.700 2.892 2.771 3.001 . 0 0 "[ . 1 . 2]" 1
35 1 10 GLU H 1 10 GLU HB2 4.500 2.900 6.100 2.520 2.150 2.804 0.750 10 5 "[ *- ** + . 2]" 1
36 1 10 GLU H 1 10 GLU HB3 4.500 2.900 6.100 3.596 3.330 3.761 . 0 0 "[ . 1 . 2]" 1
37 1 10 GLU H 1 10 GLU QG 4.500 2.900 6.100 2.406 1.874 2.852 1.026 10 9 "[ **.* -*+ * * * 2]" 1
stop_
save_
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