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 |
|
|
381950 |
1jaa   |
5108 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jaa
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 64
_Distance_constraint_stats_list.Viol_count 1375
_Distance_constraint_stats_list.Viol_total 23419.473
_Distance_constraint_stats_list.Viol_max 1.906
_Distance_constraint_stats_list.Viol_rms 0.2835
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1464
_Distance_constraint_stats_list.Viol_average_violations_only 0.3406
_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 131.551 1.166 33 50 [************************-*******+*****************]
1 3 TRP 68.712 1.166 33 42 "[********************************+-.******** . 5]"
1 4 GLY 23.664 0.554 12 5 "[ . * 1*+ . 2 . 3 . * - . 5]"
1 6 SER 12.764 0.588 32 9 "[ . 1 . **2 ***-*3*+ . 4 . 5]"
1 7 GLY 31.061 0.588 32 9 "[ . 1 . **2 ***-*3*+ . 4 . 5]"
1 8 LYS 44.084 0.600 23 1 "[ . 1 . 2 + . 3 . 4 . 5]"
1 9 LEU 64.648 1.906 32 28 "[******* *** * . **2 * ***+*** **4*** . -*]"
1 10 ILE 152.560 1.160 11 50 [**********+*************************************-*]
1 11 GLU 122.110 1.146 30 50 [*****************************+******************-*]
1 12 THR 58.411 1.160 11 41 "[*** * ****+*********** *****-3 ********** ** * **]"
1 13 THR 13.041 0.900 49 12 "[ . 1 . 2 ****-** 3 *** 4 . +*]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
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 3.056 2.953 3.112 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
2 1 2 ILE H 1 2 ILE HB . 2.800 3.800 3.173 2.775 4.077 0.277 48 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
3 1 2 ILE H 1 2 ILE MD . 4.800 5.500 3.967 3.862 4.612 0.938 15 49 "[**************+********-******** *****************]" 1
4 1 2 ILE H 1 2 ILE QG . 3.800 5.500 3.066 2.875 4.536 0.925 47 49 "[-******************************* *************+***]" 1
5 1 2 ILE H 1 2 ILE MG . 3.800 5.500 3.839 2.775 4.078 1.025 33 5 "[ . 1 . 2 *- ** 3 + . 4 . 5]" 1
6 1 2 ILE H 1 3 TRP H . 3.800 4.800 4.016 3.693 4.558 0.107 33 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
7 1 2 ILE HA 1 3 TRP H . . 2.800 2.155 2.044 2.396 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
8 1 2 ILE HA 1 3 TRP HD1 . 4.800 5.500 5.112 4.617 5.657 0.183 22 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
9 1 2 ILE HB 1 3 TRP H . 3.800 4.800 4.216 3.638 4.655 0.162 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
10 1 2 ILE MD 1 3 TRP H . 4.800 5.500 4.106 3.634 4.462 1.166 33 41 "[*************************-******+ .******** . 5]" 1
11 1 2 ILE QG 1 3 TRP H . 4.800 5.500 4.876 4.024 4.962 0.776 33 1 "[ . 1 . 2 . 3 + . 4 . 5]" 1
12 1 3 TRP H 1 3 TRP HA . 2.800 3.800 3.013 2.801 3.089 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
13 1 3 TRP H 1 3 TRP QB . 2.840 4.040 2.763 2.324 3.622 0.516 37 2 "[ . 1 . 2 . 3 -. + 4 . 5]" 1
14 1 3 TRP H 1 4 GLY H . 2.800 3.800 3.170 2.722 4.122 0.322 7 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
15 1 3 TRP HA 1 4 GLY H . 2.200 3.200 2.735 2.040 3.428 0.228 49 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
16 1 3 TRP QB 1 4 GLY H . 3.390 4.590 3.537 2.836 3.965 0.554 12 5 "[ . * 1*+ . 2 . 3 . * - . 5]" 1
17 1 3 TRP HD1 1 4 GLY H . 4.800 5.500 5.464 4.822 5.797 0.297 8 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
18 1 3 TRP HE3 1 4 GLY H . 4.800 5.500 5.419 4.782 5.666 0.166 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
19 1 4 GLY H 1 4 GLY QA . 2.530 3.610 2.416 2.282 2.584 0.248 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
20 1 6 SER H 1 6 SER HA . 2.800 3.800 2.968 2.855 3.070 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
21 1 6 SER H 1 7 GLY H . 3.800 5.500 4.359 3.707 4.682 0.093 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
22 1 6 SER HA 1 7 GLY H . 2.200 3.200 2.186 2.147 2.256 0.053 7 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
23 1 6 SER QB 1 7 GLY H . 3.800 5.500 3.608 3.212 4.019 0.588 32 9 "[ . 1 . **2 ***-*3*+ . 4 . 5]" 1
24 1 7 GLY H 1 7 GLY QA . 2.200 3.200 2.366 2.299 2.434 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
25 1 7 GLY H 1 8 LYS H . 2.800 3.800 3.721 3.275 3.882 0.082 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
26 1 7 GLY QA 1 8 LYS H . 2.800 3.800 2.448 2.334 2.658 0.466 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
27 1 8 LYS H 1 8 LYS HA . 2.800 3.800 3.045 3.022 3.063 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
28 1 8 LYS H 1 8 LYS QD . 3.800 5.500 4.832 4.711 4.903 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
29 1 8 LYS H 1 8 LYS QE . 4.800 5.500 4.702 4.200 4.842 0.600 23 1 "[ . 1 . 2 + . 3 . 4 . 5]" 1
30 1 8 LYS H 1 8 LYS QG . 4.420 5.500 4.137 4.083 4.249 0.337 42 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
31 1 8 LYS H 1 9 LEU H . 2.800 3.800 3.918 3.840 3.977 0.177 8 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
32 1 8 LYS HA 1 9 LEU H . . 2.800 2.178 2.096 2.293 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
33 1 8 LYS HA 1 10 ILE H . 3.800 5.500 4.990 3.760 5.561 0.061 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
34 1 8 LYS QB 1 9 LEU H . 3.800 5.500 4.012 3.955 4.072 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
35 1 9 LEU H 1 9 LEU HA . 2.800 3.800 2.944 2.859 3.027 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
36 1 9 LEU H 1 9 LEU QD . 3.800 5.500 2.783 1.894 3.436 1.906 32 27 "[******* *** * . **2 * ***+**. **4*** . -*]" 1
37 1 9 LEU H 1 9 LEU HG . 2.800 3.800 3.281 2.672 3.876 0.128 35 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
38 1 9 LEU H 1 10 ILE H . . 5.500 4.028 3.023 4.385 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
39 1 9 LEU QB 1 10 ILE H . 3.800 5.500 3.720 3.278 4.034 0.522 35 1 "[ . 1 . 2 . 3 + 4 . 5]" 1
40 1 9 LEU HG 1 10 ILE H . 3.800 5.500 4.788 3.768 5.465 0.032 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
41 1 10 ILE H 1 10 ILE HA . 2.800 3.800 3.016 2.913 3.071 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
42 1 10 ILE H 1 10 ILE HB . 2.800 3.800 3.330 2.754 3.713 0.046 33 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
43 1 10 ILE H 1 10 ILE MD . 4.800 5.500 4.576 4.531 4.599 0.269 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
44 1 10 ILE H 1 10 ILE QG . 3.800 5.500 4.404 4.224 4.596 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
45 1 10 ILE H 1 11 GLU H . 2.800 3.800 3.313 2.747 3.803 0.053 46 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
46 1 10 ILE HA 1 11 GLU H . . 2.800 2.339 2.210 2.784 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
47 1 10 ILE MD 1 11 GLU H . 4.800 5.500 3.780 3.654 4.318 1.146 30 49 "[******************-**********+** *****************]" 1
48 1 10 ILE MD 1 12 THR H . 4.800 5.500 3.983 3.640 4.400 1.160 11 40 "[*** * ****+*********** *****-3 ********** * * **]" 1
49 1 10 ILE QG 1 11 GLU H . 4.800 5.500 4.354 4.037 4.869 0.763 40 19 "[* *** **1 * . 2 * . *** .*** +*** . -5]" 1
50 1 10 ILE MG 1 11 GLU H . 4.800 5.500 4.384 4.050 4.458 0.750 33 6 "[ . 1 -. *2 . 3 + * 4 .* * 5]" 1
51 1 11 GLU H 1 11 GLU HA . 2.800 3.800 3.055 3.007 3.097 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
52 1 11 GLU H 1 11 GLU QG . 3.360 4.660 3.309 2.601 4.250 0.759 23 15 "[ . 1 ** * 2 *+***** 3 * - 4*** . 5]" 1
53 1 11 GLU H 1 12 THR H . 2.800 3.800 3.354 2.596 3.838 0.204 46 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
54 1 11 GLU HA 1 12 THR H . 2.800 3.800 2.772 2.478 3.731 0.322 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
55 1 11 GLU QB 1 12 THR H . 3.800 5.500 3.884 2.971 4.113 0.829 44 4 "[ . 1 . 2 . 3 - . 4 +* * 5]" 1
56 1 11 GLU QG 1 12 THR H . 3.800 5.500 4.803 4.020 5.239 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
57 1 12 THR H 1 12 THR HA . 2.800 3.800 2.977 2.799 3.069 0.001 49 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
58 1 12 THR H 1 12 THR HB . 2.800 3.800 2.920 2.713 3.977 0.177 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
59 1 12 THR H 1 13 THR H . 2.800 3.800 3.071 2.725 3.909 0.109 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
60 1 12 THR HA 1 13 THR H . 2.800 3.800 3.404 2.548 3.639 0.252 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
61 1 13 THR H 1 13 THR HA . 2.800 3.800 3.036 2.792 3.085 0.008 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
62 1 13 THR H 1 13 THR HB . 2.800 3.800 3.094 2.717 3.882 0.083 44 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
63 1 13 THR H 1 13 THR MG . 3.800 4.800 3.809 2.900 4.114 0.900 49 12 "[ . 1 . 2 ****-** 3 *** 4 . +*]" 1
64 1 14 ALA H 1 14 ALA HA . 2.800 3.800 3.023 2.891 3.084 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
stop_
save_
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