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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490550 |
2ksa   |
20116 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ksa
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 67
_Distance_constraint_stats_list.Viol_count 95
_Distance_constraint_stats_list.Viol_total 387.794
_Distance_constraint_stats_list.Viol_max 3.402
_Distance_constraint_stats_list.Viol_rms 0.5489
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2315
_Distance_constraint_stats_list.Viol_average_violations_only 0.8164
_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
2 1 ARG 0.000 0.000 . 0 "[ .]"
2 2 PRO 0.000 0.000 . 0 "[ .]"
2 3 LYS 11.993 2.168 3 5 [**+-*]
2 4 PRO 22.438 3.402 2 5 [*+**-]
2 5 GLN 37.750 3.402 2 5 [*+**-]
2 6 GLN 15.822 2.434 3 4 "[**+ *]"
2 7 PHE 14.162 2.611 4 5 [**-+*]
2 8 PHE 6.308 0.627 5 1 "[ +]"
2 9 GLY 2.279 0.367 3 0 "[ .]"
2 10 LEU 20.675 2.933 1 4 "[+** -]"
2 11 MET 17.104 2.933 1 4 "[+** -]"
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 2 1 ARG HA 2 1 ARG QD 4.000 . 5.000 3.718 2.688 4.579 . 0 0 "[ .]" 1
2 2 1 ARG HA 2 2 PRO QD 4.000 . 4.000 2.008 2.007 2.009 . 0 0 "[ .]" 1
3 2 2 PRO HA 2 2 PRO QD 4.000 . 6.000 3.491 3.491 3.491 . 0 0 "[ .]" 1
4 2 2 PRO QB 2 2 PRO QD . . 3.500 2.977 2.976 2.978 . 0 0 "[ .]" 1
5 2 3 LYS H 2 3 LYS HA 3.000 . 3.500 2.886 2.885 2.886 . 0 0 "[ .]" 1
6 2 3 LYS H 2 3 LYS QD 4.000 . 6.000 3.879 2.392 5.069 . 0 0 "[ .]" 1
7 2 3 LYS HA 2 3 LYS QD 3.000 . 3.500 4.243 4.068 4.407 0.907 3 5 [**+*-] 1
8 2 3 LYS HA 2 3 LYS QE 4.000 . 5.000 4.210 3.866 5.028 0.028 1 0 "[ .]" 1
9 2 3 LYS HA 2 3 LYS QG 4.000 . 4.000 2.560 2.183 2.774 . 0 0 "[ .]" 1
10 2 3 LYS HA 2 4 PRO QB 4.000 . 6.000 4.755 4.754 4.756 . 0 0 "[ .]" 1
11 2 3 LYS HA 2 4 PRO QD 4.000 . 4.000 1.977 1.976 1.977 . 0 0 "[ .]" 1
12 2 3 LYS HA 2 4 PRO QG 4.000 . 6.000 4.031 4.030 4.031 . 0 0 "[ .]" 1
13 2 3 LYS QB 2 3 LYS QE 4.000 . 5.000 1.708 1.100 3.131 0.700 5 2 "[ -+]" 1
14 2 3 LYS QB 2 5 GLN QB 4.000 . 6.000 3.755 3.133 4.157 . 0 0 "[ .]" 1
15 2 3 LYS QB 2 5 GLN QG 4.000 . 4.000 4.894 2.011 6.168 2.168 3 4 "[**+ -]" 1
16 2 3 LYS QE 2 3 LYS QG 3.000 . 3.500 2.566 1.970 2.784 . 0 0 "[ .]" 1
17 2 3 LYS QG 2 4 PRO QD 4.000 . 5.000 3.070 2.223 4.060 . 0 0 "[ .]" 1
18 2 4 PRO HA 2 4 PRO QD 4.000 . 5.000 3.512 3.511 3.513 . 0 0 "[ .]" 1
19 2 4 PRO HA 2 5 GLN H 4.000 . 4.000 3.517 3.516 3.517 . 0 0 "[ .]" 1
20 2 4 PRO HA 2 5 GLN QE 4.000 . 5.000 7.172 6.095 8.402 3.402 2 5 [*+*-*] 1
21 2 4 PRO HA 2 6 GLN QE 4.000 . 6.000 6.891 4.035 8.434 2.434 3 3 "[-*+ .]" 1
22 2 4 PRO HA 2 7 PHE H 4.000 . 5.000 3.410 3.409 3.411 . 0 0 "[ .]" 1
23 2 4 PRO HA 2 8 PHE H 4.000 . 6.000 5.590 5.588 5.591 . 0 0 "[ .]" 1
24 2 4 PRO QB 2 5 GLN QB 4.000 . 5.000 4.967 4.845 5.231 0.231 4 0 "[ .]" 1
25 2 4 PRO QB 2 5 GLN QG 4.000 . 6.000 5.449 4.888 6.011 0.011 2 0 "[ .]" 1
26 2 4 PRO QG 2 5 GLN QB 4.000 . 6.000 4.146 3.996 4.577 . 0 0 "[ .]" 1
27 2 4 PRO QG 2 5 GLN QG 4.000 . 4.000 4.912 4.118 5.688 1.688 2 4 "[*+* -]" 1
28 2 5 GLN H 2 7 PHE H 4.000 . 4.000 3.967 3.967 3.968 . 0 0 "[ .]" 1
29 2 5 GLN H 2 8 PHE H 4.000 . 6.000 5.840 5.839 5.841 . 0 0 "[ .]" 1
30 2 5 GLN HA 2 5 GLN QE 4.000 . 5.000 3.668 3.036 5.014 0.014 2 0 "[ .]" 1
31 2 5 GLN HA 2 5 GLN QG 4.000 . 4.000 2.453 2.020 3.409 . 0 0 "[ .]" 1
32 2 5 GLN HA 2 7 PHE H 4.000 . 6.000 3.668 3.667 3.669 . 0 0 "[ .]" 1
33 2 5 GLN QB 2 5 GLN QE 4.000 . 4.000 2.660 1.498 3.623 0.302 4 0 "[ .]" 1
34 2 5 GLN QB 2 6 GLN QB 4.000 . 5.000 4.192 3.889 4.553 . 0 0 "[ .]" 1
35 2 5 GLN QB 2 6 GLN QG 4.000 . 5.000 4.628 3.795 5.386 0.386 4 0 "[ .]" 1
36 2 5 GLN QE 2 7 PHE HA 4.000 . 6.000 7.536 6.764 8.611 2.611 4 5 [***+-] 1
37 2 5 GLN QE 2 7 PHE QB 4.000 . 6.000 6.230 5.610 7.370 1.370 2 1 "[ + .]" 1
38 2 5 GLN QG 2 6 GLN QB 4.000 . 5.000 5.234 3.738 5.955 0.955 5 2 "[- +]" 1
39 2 5 GLN QG 2 6 GLN QG 4.000 . 5.000 5.353 4.241 6.136 1.136 3 3 "[- + *]" 1
40 2 6 GLN H 2 7 PHE HA 4.000 . 5.000 4.999 4.998 5.000 . 5 0 "[ .]" 1
41 2 6 GLN HA 2 6 GLN QE 4.000 . 5.000 4.503 3.805 5.231 0.231 4 0 "[ .]" 1
42 2 6 GLN HA 2 6 GLN QG 3.000 . 3.500 2.573 1.978 3.370 . 0 0 "[ .]" 1
43 2 6 GLN QE 2 7 PHE HA 4.000 . 6.000 5.849 3.404 7.902 1.902 1 2 "[+ - .]" 1
44 2 7 PHE H 2 7 PHE HA 3.000 . 3.500 2.824 2.823 2.824 . 0 0 "[ .]" 1
45 2 7 PHE H 2 9 GLY H 4.000 . 5.000 4.257 4.257 4.258 . 0 0 "[ .]" 1
46 2 7 PHE HA 2 7 PHE QD 4.000 . 5.000 2.440 2.070 2.777 . 0 0 "[ .]" 1
47 2 7 PHE HA 2 8 PHE H 4.000 . 5.000 3.580 3.579 3.581 . 0 0 "[ .]" 1
48 2 7 PHE HA 2 8 PHE HA 4.000 . 5.000 4.861 4.861 4.863 . 0 0 "[ .]" 1
49 2 7 PHE HA 2 8 PHE QD 4.000 . 6.000 6.183 5.532 6.627 0.627 5 1 "[ +]" 1
50 2 7 PHE HA 2 9 GLY H 4.000 . 5.000 4.692 4.692 4.693 . 0 0 "[ .]" 1
51 2 7 PHE HA 2 9 GLY QA 4.000 . 6.000 5.809 5.809 5.810 . 0 0 "[ .]" 1
52 2 7 PHE HA 2 10 LEU H 4.000 . 5.000 4.709 4.708 4.710 . 0 0 "[ .]" 1
53 2 7 PHE QB 2 8 PHE QB 4.000 . 5.000 3.960 3.803 4.496 . 0 0 "[ .]" 1
54 2 7 PHE QB 2 9 GLY QA 4.000 . 6.000 6.089 6.071 6.134 0.134 2 0 "[ .]" 1
55 2 8 PHE H 2 8 PHE HA 3.000 . 3.500 2.845 2.844 2.846 . 0 0 "[ .]" 1
56 2 8 PHE H 2 9 GLY H 4.000 . 5.000 2.706 2.705 2.707 . 0 0 "[ .]" 1
57 2 8 PHE HA 2 9 GLY QA 4.000 . 4.000 4.366 4.366 4.367 0.367 3 0 "[ .]" 1
58 2 8 PHE QB 2 8 PHE QE 4.000 . 5.000 4.044 4.028 4.060 . 0 0 "[ .]" 1
59 2 8 PHE QB 2 10 LEU H 4.000 . 5.000 5.248 5.136 5.389 0.389 5 0 "[ .]" 1
60 2 8 PHE QB 2 10 LEU HA 4.000 . 6.000 6.365 6.307 6.418 0.418 5 0 "[ .]" 1
61 2 10 LEU HA 2 10 LEU QD 3.000 . 3.500 2.413 1.552 3.449 0.248 2 0 "[ .]" 1
62 2 10 LEU HA 2 10 LEU HG 3.000 . 3.500 2.907 2.026 3.536 0.036 3 0 "[ .]" 1
63 2 10 LEU QB 2 11 MET QB 4.000 . 5.000 4.410 3.979 4.736 . 0 0 "[ .]" 1
64 2 10 LEU QB 2 11 MET QG 4.000 . 5.000 4.099 3.101 5.338 0.338 1 0 "[ .]" 1
65 2 10 LEU QD 2 11 MET QB 4.000 . 4.000 4.597 2.833 5.149 1.149 3 4 "[*-+ *]" 1
66 2 10 LEU HG 2 11 MET QB 4.000 . 5.000 6.261 4.485 7.030 2.030 2 4 "[-+* *]" 1
67 2 10 LEU HG 2 11 MET QG 4.000 . 5.000 6.145 5.383 7.933 2.933 1 4 "[+** -]" 1
stop_
save_
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