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 |
|
|
490538 |
2ksb   |
20117 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ksb
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 83
_Distance_constraint_stats_list.Viol_count 138
_Distance_constraint_stats_list.Viol_total 756.515
_Distance_constraint_stats_list.Viol_max 5.288
_Distance_constraint_stats_list.Viol_rms 0.7760
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3646
_Distance_constraint_stats_list.Viol_average_violations_only 1.0964
_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 38.954 5.288 2 5 [*+*-*]
2 2 PRO 16.672 1.611 3 5 [**+**]
2 3 LYS 41.407 5.288 2 5 [*+-**]
2 4 PRO 17.149 1.646 5 5 [***-+]
2 5 GLN 38.391 3.609 2 5 [*+*-*]
2 6 GLN 62.948 4.425 3 5 [-*+**]
2 7 PHE 34.026 4.425 3 5 [-*+**]
2 8 PHE 29.461 3.609 2 5 [-+***]
2 9 GLY 7.169 2.618 4 4 [**-+.]
2 10 LEU 9.836 1.763 5 5 [****+]
2 11 MET 2.981 1.057 2 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 2 1 ARG HA 2 1 ARG QD 4.000 . 5.000 3.386 2.463 4.117 . 0 0 "[ .]" 1
2 2 1 ARG HA 2 2 PRO QD 4.000 . 4.000 2.109 2.108 2.109 . 0 0 "[ .]" 1
3 2 1 ARG QB 2 2 PRO QB 4.000 . 5.000 4.750 4.693 4.953 . 0 0 "[ .]" 1
4 2 1 ARG QB 2 3 LYS HA 4.000 . 6.000 5.046 5.025 5.064 . 0 0 "[ .]" 1
5 2 1 ARG QB 2 4 PRO QB 4.000 . 5.000 4.025 3.949 4.170 . 0 0 "[ .]" 1
6 2 1 ARG QB 2 4 PRO QG 4.000 . 5.000 2.198 2.068 2.387 . 0 0 "[ .]" 1
7 2 1 ARG QD 2 3 LYS HA 4.000 . 6.000 6.666 5.311 7.508 1.508 3 4 "[ *+-*]" 1
8 2 1 ARG HE 2 3 LYS QE 4.000 . 5.000 8.186 5.101 10.288 5.288 2 4 [*+*-.] 1
9 2 1 ARG QG 2 2 PRO QB 4.000 . 5.000 6.000 5.091 6.475 1.475 3 4 "[ *+*-]" 1
10 2 1 ARG QG 2 2 PRO QG 4.000 . 4.000 4.936 3.805 5.611 1.611 3 4 "[ *+*-]" 1
11 2 1 ARG QG 2 3 LYS QE 4.000 . 5.000 6.825 5.356 7.641 2.641 1 4 [+-**.] 1
12 2 1 ARG QG 2 4 PRO QB 4.000 . 6.000 5.137 4.236 6.002 0.002 1 0 "[ .]" 1
13 2 1 ARG QG 2 4 PRO QG 4.000 . 5.000 3.345 2.495 4.185 . 0 0 "[ .]" 1
14 2 2 PRO HA 2 2 PRO QD 4.000 . 5.000 3.477 3.476 3.478 . 0 0 "[ .]" 1
15 2 2 PRO QB 2 3 LYS H 4.000 . 4.000 3.563 3.562 3.564 . 0 0 "[ .]" 1
16 2 2 PRO QB 2 3 LYS QG 4.000 . 5.000 5.629 5.158 5.882 0.882 2 3 "[*+- .]" 1
17 2 2 PRO QB 2 5 GLN QB 4.000 . 6.000 4.822 4.808 4.839 . 0 0 "[ .]" 1
18 2 2 PRO QD 2 3 LYS QB 4.000 . 5.000 4.168 4.123 4.189 . 0 0 "[ .]" 1
19 2 2 PRO QD 2 4 PRO QB 4.000 . 6.000 6.354 6.353 6.354 0.354 2 0 "[ .]" 1
20 2 2 PRO QD 2 4 PRO QG 4.000 . 6.000 4.581 4.581 4.581 . 0 0 "[ .]" 1
21 2 2 PRO QG 2 3 LYS QG 4.000 . 5.000 5.374 4.988 5.643 0.643 2 3 "[*+- .]" 1
22 2 3 LYS H 2 3 LYS QD 4.000 . 5.000 4.444 4.062 4.714 . 0 0 "[ .]" 1
23 2 3 LYS H 2 3 LYS QG 4.000 . 5.000 4.059 3.966 4.141 . 0 0 "[ .]" 1
24 2 3 LYS H 2 5 GLN H 4.000 . 5.000 3.796 3.796 3.797 . 0 0 "[ .]" 1
25 2 3 LYS HA 2 3 LYS QE 4.000 . 5.000 3.972 2.392 4.933 . 0 0 "[ .]" 1
26 2 3 LYS HA 2 6 GLN QB 4.000 . 5.000 4.092 3.853 4.546 . 0 0 "[ .]" 1
27 2 3 LYS QB 2 4 PRO HA 4.000 . 5.000 4.190 3.872 4.445 . 0 0 "[ .]" 1
28 2 3 LYS QB 2 4 PRO QD 4.000 . 5.000 1.908 1.842 2.003 . 0 0 "[ .]" 1
29 2 3 LYS QE 2 4 PRO QD 4.000 . 5.000 3.976 3.169 5.020 0.020 1 0 "[ .]" 1
30 2 3 LYS QG 2 4 PRO HA 4.000 . 5.000 4.056 3.305 4.760 . 0 0 "[ .]" 1
31 2 3 LYS QG 2 4 PRO QB 4.000 . 5.000 5.053 4.291 5.624 0.624 5 1 "[ +]" 1
32 2 3 LYS QG 2 4 PRO QD 4.000 . 5.000 3.542 3.022 3.863 . 0 0 "[ .]" 1
33 2 3 LYS QG 2 4 PRO QG 4.000 . 4.000 5.256 4.692 5.646 1.646 5 5 [*-**+] 1
34 2 3 LYS QG 2 6 GLN QB 4.000 . 6.000 4.106 3.844 4.389 . 0 0 "[ .]" 1
35 2 4 PRO HA 2 5 GLN H 4.000 . 4.000 3.533 3.533 3.535 . 0 0 "[ .]" 1
36 2 4 PRO HA 2 6 GLN H 4.000 . 4.000 3.813 3.812 3.813 . 0 0 "[ .]" 1
37 2 4 PRO QB 2 5 GLN QB 4.000 . 5.000 4.585 4.285 4.799 . 0 0 "[ .]" 1
38 2 4 PRO QB 2 5 GLN QG 4.000 . 6.000 4.331 3.325 5.285 . 0 0 "[ .]" 1
39 2 4 PRO QB 2 6 GLN QG 4.000 . 6.000 7.124 6.320 7.578 1.578 2 4 "[*+* -]" 1
40 2 4 PRO QG 2 5 GLN QG 4.000 . 4.000 4.294 3.017 5.224 1.224 3 3 "[ +-*]" 1
41 2 5 GLN H 2 5 GLN QG 4.000 . 5.000 3.601 2.822 4.093 . 0 0 "[ .]" 1
42 2 5 GLN H 2 7 PHE H 4.000 . 5.000 4.830 4.829 4.830 . 0 0 "[ .]" 1
43 2 5 GLN HA 2 5 GLN QE 4.000 . 6.000 4.069 3.429 4.612 . 0 0 "[ .]" 1
44 2 5 GLN HA 2 5 GLN QG 4.000 . 4.000 2.080 1.979 2.296 . 0 0 "[ .]" 1
45 2 5 GLN HA 2 6 GLN QE 4.000 . 4.000 6.037 5.238 7.012 3.012 5 5 [**-*+] 1
46 2 5 GLN HA 2 7 PHE HA 4.000 . 5.000 5.343 5.342 5.344 0.344 5 0 "[ .]" 1
47 2 5 GLN QB 2 6 GLN QE 4.000 . 5.000 5.605 4.465 7.068 2.068 5 2 "[ -+]" 1
48 2 5 GLN QB 2 7 PHE HA 4.000 . 6.000 6.223 6.070 6.475 0.475 3 0 "[ .]" 1
49 2 5 GLN QE 2 7 PHE QD 4.000 . 5.000 5.053 4.628 5.871 0.871 3 1 "[ + .]" 1
50 2 5 GLN QE 2 7 PHE QE 4.000 . 6.000 5.729 4.222 7.539 1.539 3 2 "[- + .]" 1
51 2 5 GLN QE 2 8 PHE HA 4.000 . 6.000 8.660 7.515 9.609 3.609 2 5 [-+***] 1
52 2 5 GLN QE 2 8 PHE QE 4.000 . 6.000 6.153 4.045 7.027 1.027 4 2 "[ - +.]" 1
53 2 6 GLN H 2 6 GLN QG 3.000 . 3.500 3.926 3.341 4.164 0.664 3 3 "[*-+ .]" 1
54 2 6 GLN H 2 7 PHE H 4.000 . 5.000 2.599 2.599 2.600 . 0 0 "[ .]" 1
55 2 6 GLN H 2 8 PHE QE 4.000 . 5.000 6.222 5.518 6.885 1.885 3 5 [-*+**] 1
56 2 6 GLN HA 2 6 GLN QE 4.000 . 5.000 3.277 2.293 4.410 . 0 0 "[ .]" 1
57 2 6 GLN HA 2 7 PHE HA 4.000 . 5.000 4.758 4.757 4.758 . 0 0 "[ .]" 1
58 2 6 GLN HA 2 7 PHE QB 4.000 . 5.000 5.090 4.881 5.287 0.287 5 0 "[ .]" 1
59 2 6 GLN HA 2 8 PHE HA 4.000 . 6.000 5.605 5.604 5.606 . 0 0 "[ .]" 1
60 2 6 GLN HA 2 8 PHE QB 4.000 . 5.000 3.726 3.566 4.101 . 0 0 "[ .]" 1
61 2 6 GLN QE 2 7 PHE H 4.000 . 5.000 5.335 4.822 6.115 1.115 4 2 "[- +.]" 1
62 2 6 GLN QE 2 7 PHE QE 4.000 . 5.000 7.616 6.200 9.425 4.425 3 5 [**+*-] 1
63 2 6 GLN QE 2 9 GLY H 4.000 . 6.000 7.098 4.320 8.618 2.618 4 4 [**-+.] 1
64 2 6 GLN QG 2 7 PHE HA 4.000 . 5.000 5.314 4.847 5.788 0.788 4 1 "[ +.]" 1
65 2 6 GLN QG 2 7 PHE QE 4.000 . 5.000 7.113 6.372 8.206 3.206 3 5 [**+*-] 1
66 2 7 PHE H 2 7 PHE QD 4.000 . 4.000 3.128 2.619 4.079 0.079 3 0 "[ .]" 1
67 2 7 PHE H 2 8 PHE QD 4.000 . 5.000 4.217 3.521 4.712 . 0 0 "[ .]" 1
68 2 7 PHE HA 2 7 PHE QE 4.000 . 5.000 4.342 4.202 4.485 . 0 0 "[ .]" 1
69 2 7 PHE QD 2 9 GLY H 4.000 . 6.000 4.608 4.324 4.882 . 0 0 "[ .]" 1
70 2 8 PHE H 2 8 PHE QD 4.000 . 4.000 3.011 2.615 3.365 . 0 0 "[ .]" 1
71 2 8 PHE HA 2 8 PHE QD 4.000 . 4.000 2.394 1.890 2.954 . 0 0 "[ .]" 1
72 2 8 PHE HA 2 10 LEU HA 4.000 . 6.000 5.746 5.745 5.747 . 0 0 "[ .]" 1
73 2 8 PHE QB 2 10 LEU QB 4.000 . 6.000 4.933 4.807 5.053 . 0 0 "[ .]" 1
74 2 8 PHE QB 2 10 LEU HG 4.000 . 6.000 7.294 6.388 7.763 1.763 5 4 "[* -*+]" 1
75 2 8 PHE QB 2 11 MET HA 4.000 . 6.000 6.078 5.953 6.157 0.157 2 0 "[ .]" 1
76 2 8 PHE QB 2 11 MET QG 4.000 . 5.000 3.530 2.534 5.423 0.423 2 0 "[ .]" 1
77 2 8 PHE QD 2 9 GLY H 4.000 . 5.000 4.796 4.512 4.925 . 0 0 "[ .]" 1
78 2 9 GLY QA 2 10 LEU HA 4.000 . 5.000 4.172 4.171 4.172 . 0 0 "[ .]" 1
79 2 9 GLY QA 2 11 MET H 4.000 . 5.000 4.098 4.098 4.099 . 0 0 "[ .]" 1
80 2 10 LEU H 2 10 LEU HG 4.000 . 4.000 3.933 2.567 4.536 0.536 5 1 "[ +]" 1
81 2 10 LEU HA 2 10 LEU HG 4.000 . 4.000 2.958 2.141 3.587 . 0 0 "[ .]" 1
82 2 10 LEU QD 2 11 MET QB 4.000 . 5.000 5.098 4.762 5.466 0.466 5 0 "[ .]" 1
83 2 10 LEU QD 2 11 MET QG 4.000 . 5.000 4.568 3.454 6.057 1.057 2 1 "[ + .]" 1
stop_
save_
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