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 |
|
|
381824 |
1j8n   |
5111 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j8n
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 51
_Distance_constraint_stats_list.Viol_count 505
_Distance_constraint_stats_list.Viol_total 3967.521
_Distance_constraint_stats_list.Viol_max 1.411
_Distance_constraint_stats_list.Viol_rms 0.2385
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1067
_Distance_constraint_stats_list.Viol_average_violations_only 0.2910
_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 2 ILE 3.644 1.083 22 4 "[ -. * 1 *. 2 + . ]"
1 3 TRP 3.783 1.083 22 4 "[ -. * 1 *. 2 + . ]"
1 4 GLY 10.930 0.629 26 9 "[ ** *1 * . * *2 -*.+ ]"
1 5 CYS 10.722 0.629 26 9 "[ ** *1 * . * *2 -*.+ ]"
1 7 GLY 25.294 0.954 9 15 "[* ** *+1* -* ***** *. *]"
1 8 LYS 13.937 0.630 21 14 "[* ** **1* -* **+* *. *]"
1 9 LEU 36.530 1.411 18 27 [************-****+*********]
1 10 ILE 42.456 1.103 27 22 "[** -*********** * *** ***+]"
1 11 CYS 21.461 0.728 18 15 "[ * - ********.* + 2 * .**]"
1 12 THR 33.383 1.103 27 27 [********************-*****+]
1 13 THR 15.085 0.741 11 10 "[ *. * *+ ** 2* **. -]"
1 14 ALA 9.574 0.741 11 10 "[ *. * *+ ** 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 2 ILE H 1 2 ILE HA . 2.800 3.800 2.894 2.832 2.936 . 0 0 "[ . 1 . 2 . ]" 1
2 1 2 ILE H 1 2 ILE HB . 2.800 3.800 3.794 3.745 3.902 0.102 20 0 "[ . 1 . 2 . ]" 1
3 1 2 ILE HA 1 3 TRP H . . 2.800 2.436 2.178 2.800 . 0 0 "[ . 1 . 2 . ]" 1
4 1 2 ILE HB 1 3 TRP H . 3.800 5.500 4.198 3.731 4.533 0.069 21 0 "[ . 1 . 2 . ]" 1
5 1 2 ILE MD 1 3 TRP H . 3.800 5.500 4.096 2.717 4.550 1.083 22 4 "[ -. * 1 *. 2 + . ]" 1
6 1 3 TRP H 1 3 TRP HA . 2.800 3.800 2.882 2.801 2.942 . 0 0 "[ . 1 . 2 . ]" 1
7 1 3 TRP H 1 3 TRP HD1 . 3.800 5.500 4.852 3.797 5.483 0.003 18 0 "[ . 1 . 2 . ]" 1
8 1 3 TRP HA 1 4 GLY H . . 2.800 2.427 2.205 2.894 0.094 16 0 "[ . 1 . 2 . ]" 1
9 1 4 GLY H 1 4 GLY QA . 2.050 3.950 2.318 2.153 2.498 . 0 0 "[ . 1 . 2 . ]" 1
10 1 4 GLY QA 1 5 CYS H . 2.800 3.800 2.414 2.171 2.953 0.629 26 9 "[ ** *1 * . * *2 -*.+ ]" 1
11 1 5 CYS H 1 5 CYS HA . 2.800 3.800 2.885 2.658 2.932 0.142 17 0 "[ . 1 . 2 . ]" 1
12 1 7 GLY H 1 8 LYS H . 2.800 3.800 3.789 3.383 4.086 0.286 22 0 "[ . 1 . 2 . ]" 1
13 1 7 GLY H 1 11 CYS HA . 3.800 5.500 5.280 4.320 5.587 0.087 20 0 "[ . 1 . 2 . ]" 1
14 1 7 GLY QA 1 8 LYS H . 2.800 3.800 2.321 2.170 2.542 0.630 21 14 "[* ** **1* -* **+* *. *]" 1
15 1 7 GLY QA 1 9 LEU H . 3.800 5.500 3.564 3.308 3.814 0.492 27 0 "[ . 1 . 2 . ]" 1
16 1 7 GLY QA 1 9 LEU QD . 4.800 7.400 4.714 3.846 5.124 0.954 9 3 "[ . *+1 . - 2 . ]" 1
17 1 8 LYS H 1 9 LEU H . 2.800 3.800 3.552 2.736 3.805 0.064 22 0 "[ . 1 . 2 . ]" 1
18 1 8 LYS H 1 10 ILE H . 3.800 5.500 5.086 4.408 5.527 0.027 21 0 "[ . 1 . 2 . ]" 1
19 1 8 LYS HA 1 9 LEU H . . 2.800 2.623 2.479 2.852 0.052 22 0 "[ . 1 . 2 . ]" 1
20 1 9 LEU H 1 9 LEU HA . 2.800 3.800 2.866 2.820 2.937 . 0 0 "[ . 1 . 2 . ]" 1
21 1 9 LEU H 1 9 LEU QD . 4.800 6.090 3.873 3.389 4.139 1.411 18 27 [************-****+*********] 1
22 1 9 LEU H 1 10 ILE H . . 2.800 2.077 1.838 2.649 . 0 0 "[ . 1 . 2 . ]" 1
23 1 9 LEU HA 1 10 ILE H . 2.800 3.800 3.618 3.596 3.638 . 0 0 "[ . 1 . 2 . ]" 1
24 1 10 ILE H 1 10 ILE HA . 2.800 3.800 2.865 2.825 2.903 . 0 0 "[ . 1 . 2 . ]" 1
25 1 10 ILE H 1 10 ILE HB . 2.800 3.800 3.032 2.719 3.982 0.182 27 0 "[ . 1 . 2 . ]" 1
26 1 10 ILE H 1 10 ILE MG . 3.800 5.500 3.410 2.816 3.751 0.984 6 9 "[ .+ ****-* . 2 .**]" 1
27 1 10 ILE H 1 10 ILE MD . 3.800 5.500 3.981 2.814 4.327 0.986 25 2 "[ . 1 . 2 -+ ]" 1
28 1 10 ILE H 1 11 CYS H . 2.800 3.800 3.741 3.312 3.867 0.067 25 0 "[ . 1 . 2 . ]" 1
29 1 10 ILE HA 1 11 CYS H . . 2.800 2.215 2.176 2.353 . 0 0 "[ . 1 . 2 . ]" 1
30 1 10 ILE HB 1 11 CYS H . 3.800 5.500 4.527 3.633 4.677 0.167 25 0 "[ . 1 . 2 . ]" 1
31 1 10 ILE MG 1 11 CYS H . 3.800 6.000 3.581 3.175 4.346 0.625 22 4 "[ * . 1 -.* 2 + . ]" 1
32 1 10 ILE MG 1 11 CYS HA . 3.800 6.530 4.012 3.591 5.571 0.209 22 0 "[ . 1 . 2 . ]" 1
33 1 10 ILE MD 1 11 CYS H . 3.800 4.950 3.394 3.072 4.154 0.728 18 12 "[ - ******* .* + 2 * .* ]" 1
34 1 10 ILE MD 1 11 CYS HA . 3.800 6.530 5.093 3.280 5.372 0.520 27 1 "[ . 1 . 2 . +]" 1
35 1 10 ILE MD 1 12 THR H . 3.800 5.500 3.507 2.697 4.557 1.103 27 7 "[* . 1 * *- ** +]" 1
36 1 11 CYS H 1 11 CYS HA . 2.800 3.800 2.904 2.879 2.931 . 0 0 "[ . 1 . 2 . ]" 1
37 1 11 CYS H 1 12 THR H . 2.800 3.800 2.841 2.694 3.403 0.106 27 0 "[ . 1 . 2 . ]" 1
38 1 11 CYS HA 1 12 THR H . 2.800 3.800 2.964 2.703 3.057 0.097 26 0 "[ . 1 . 2 . ]" 1
39 1 12 THR H 1 12 THR HA . . 2.800 2.850 2.839 2.896 0.096 7 0 "[ . 1 . 2 . ]" 1
40 1 12 THR H 1 12 THR HB . 2.800 3.800 3.149 2.937 3.918 0.118 9 0 "[ . 1 . 2 . ]" 1
41 1 12 THR H 1 12 THR MG . 3.800 5.500 2.992 2.921 3.191 0.879 26 27 [***************-*********+*] 1
42 1 12 THR H 1 12 THR HG1 . 3.800 5.500 4.492 3.762 4.618 0.038 9 0 "[ . 1 . 2 . ]" 1
43 1 12 THR HA 1 13 THR H . . 2.800 2.392 2.149 2.647 . 0 0 "[ . 1 . 2 . ]" 1
44 1 12 THR HG1 1 13 THR HG1 . 3.800 5.500 5.476 5.266 5.532 0.032 3 0 "[ . 1 . 2 . ]" 1
45 1 12 THR HG1 1 14 ALA H . 3.800 5.500 4.440 3.888 5.501 0.001 9 0 "[ . 1 . 2 . ]" 1
46 1 13 THR H 1 13 THR HA . . 2.800 2.851 2.840 2.872 0.072 23 0 "[ . 1 . 2 . ]" 1
47 1 13 THR H 1 13 THR HB . 2.800 3.800 3.254 2.923 3.847 0.047 18 0 "[ . 1 . 2 . ]" 1
48 1 13 THR H 1 13 THR MG . 3.800 5.500 3.771 3.454 4.022 0.346 18 0 "[ . 1 . 2 . ]" 1
49 1 13 THR H 1 13 THR HG1 . 3.800 5.500 3.887 3.722 4.211 0.078 18 0 "[ . 1 . 2 . ]" 1
50 1 13 THR MG 1 14 ALA H . 3.800 5.500 3.488 3.059 4.252 0.741 11 10 "[ *. * *+ ** 2* **. -]" 1
51 1 13 THR H 1 14 ALA H . 2.800 3.800 3.326 2.742 3.798 0.058 23 0 "[ . 1 . 2 . ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 5.203
_Distance_constraint_stats_list.Viol_max 0.015
_Distance_constraint_stats_list.Viol_rms 0.0032
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0031
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 5 CYS 0.193 0.015 16 0 "[ . 1 . 2 . ]"
1 11 CYS 0.193 0.015 16 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 5 CYS CB 1 11 CYS SG . 3.000 3.100 3.031 2.993 3.108 0.008 16 0 "[ . 1 . 2 . ]" 2
2 1 5 CYS SG 1 11 CYS CB . 3.000 3.100 3.056 2.996 3.112 0.012 14 0 "[ . 1 . 2 . ]" 2
3 1 5 CYS SG 1 11 CYS SG . . 2.100 2.059 1.985 2.107 0.015 16 0 "[ . 1 . 2 . ]" 2
stop_
save_
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