NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587056 |
2mtx   |
25190 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mtx
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 87
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 2.055
_Distance_constraint_stats_list.Viol_max 0.397
_Distance_constraint_stats_list.Viol_rms 0.0596
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0236
_Distance_constraint_stats_list.Viol_average_violations_only 0.1082
_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 MET 0.000 0.000 . 0 "[ ]"
1 2 ILE 0.004 0.004 1 0 "[ ]"
1 3 LYS 0.122 0.122 1 0 "[ ]"
1 4 SER 0.000 0.000 . 0 "[ ]"
1 5 ALA 0.084 0.084 1 0 "[ ]"
1 6 PHE 0.417 0.186 1 0 "[ ]"
1 7 LEU 0.042 0.042 1 0 "[ ]"
1 8 PRO 0.000 0.000 . 0 "[ ]"
1 9 THR 0.114 0.114 1 0 "[ ]"
1 10 GLY 0.000 0.000 . 0 "[ ]"
1 11 ALA 0.076 0.076 1 0 "[ ]"
1 12 PHE 0.179 0.093 1 0 "[ ]"
1 13 LYS 0.126 0.126 1 0 "[ ]"
1 14 ALA 0.044 0.044 1 0 "[ ]"
1 15 ASP 0.516 0.397 1 0 "[ ]"
1 16 ARG 0.094 0.075 1 0 "[ ]"
1 17 TYR 0.670 0.397 1 0 "[ ]"
1 18 LYS 0.102 0.102 1 0 "[ ]"
1 19 SER 0.000 0.000 . 0 "[ ]"
1 20 HIS 0.000 0.000 . 0 "[ ]"
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 8 PRO HA 1 9 THR H 2.800 . 2.800 2.229 2.229 2.229 . 0 0 "[ ]" 1
2 1 12 PHE HA 1 13 LYS H 2.800 . 2.800 2.192 2.192 2.192 . 0 0 "[ ]" 1
3 1 12 PHE H 1 12 PHE HA 2.800 . 2.800 2.886 2.886 2.886 0.086 1 0 "[ ]" 1
4 1 15 ASP HA 1 16 ARG H 2.800 . 2.800 2.055 2.055 2.055 . 0 0 "[ ]" 1
5 1 17 TYR H 1 17 TYR HA 2.800 . 2.800 2.868 2.868 2.868 0.068 1 0 "[ ]" 1
6 1 17 TYR HA 1 18 LYS H 2.800 . 2.800 2.171 2.171 2.171 . 0 0 "[ ]" 1
7 1 15 ASP HA 1 17 TYR H 3.500 2.800 3.500 3.897 3.897 3.897 0.397 1 0 "[ ]" 1
8 1 6 PHE HA 1 7 LEU H 2.800 . 2.800 2.124 2.124 2.124 . 0 0 "[ ]" 1
9 1 6 PHE H 1 6 PHE HA 2.800 . 2.800 2.882 2.882 2.882 0.082 1 0 "[ ]" 1
10 1 15 ASP H 1 15 ASP HA 2.800 . 2.800 2.230 2.230 2.230 . 0 0 "[ ]" 1
11 1 1 MET HA 1 2 ILE H 2.800 . 2.800 2.119 2.119 2.119 . 0 0 "[ ]" 1
12 1 2 ILE H 1 2 ILE HA 3.500 2.800 3.500 2.991 2.991 2.991 . 0 0 "[ ]" 1
13 1 2 ILE HA 1 3 LYS H 2.800 . 2.800 2.116 2.116 2.116 . 0 0 "[ ]" 1
14 1 19 SER HA 1 20 HIS H 2.800 . 2.800 2.144 2.144 2.144 . 0 0 "[ ]" 1
15 1 9 THR HA 1 10 GLY H 2.800 . 2.800 2.157 2.157 2.157 . 0 0 "[ ]" 1
16 1 14 ALA HA 1 15 ASP H 3.500 2.800 3.500 2.881 2.881 2.881 . 0 0 "[ ]" 1
17 1 5 ALA H 1 5 ALA HA 2.800 . 2.800 2.884 2.884 2.884 0.084 1 0 "[ ]" 1
18 1 4 SER HA 1 5 ALA H 2.800 . 2.800 2.133 2.133 2.133 . 0 0 "[ ]" 1
19 1 18 LYS HA 1 19 SER H 2.800 . 2.800 2.156 2.156 2.156 . 0 0 "[ ]" 1
20 1 3 LYS HA 1 4 SER H 2.800 . 2.800 2.157 2.157 2.157 . 0 0 "[ ]" 1
21 1 18 LYS H 1 18 LYS HA 2.800 . 2.800 2.902 2.902 2.902 0.102 1 0 "[ ]" 1
22 1 16 ARG HA 1 17 TYR H 2.800 . 2.800 2.819 2.819 2.819 0.019 1 0 "[ ]" 1
23 1 16 ARG H 1 16 ARG HA 2.800 . 2.800 2.314 2.314 2.314 . 0 0 "[ ]" 1
24 1 11 ALA H 1 11 ALA HA 2.800 . 2.800 2.876 2.876 2.876 0.076 1 0 "[ ]" 1
25 1 13 LYS H 1 13 LYS HA 2.800 . 2.800 2.415 2.415 2.415 . 0 0 "[ ]" 1
26 1 9 THR H 1 9 THR HA 2.800 . 2.800 2.914 2.914 2.914 0.114 1 0 "[ ]" 1
27 1 5 ALA HA 1 6 PHE H 2.800 . 2.800 2.159 2.159 2.159 . 0 0 "[ ]" 1
28 1 13 LYS HA 1 14 ALA H 2.800 . 2.800 2.422 2.422 2.422 . 0 0 "[ ]" 1
29 1 20 HIS H 1 20 HIS HA 3.500 2.800 3.500 3.065 3.065 3.065 . 0 0 "[ ]" 1
30 1 10 GLY QA 1 11 ALA H 2.800 . 3.800 2.274 2.274 2.274 . 0 0 "[ ]" 1
31 1 15 ASP H 1 15 ASP QB 2.800 . 3.800 3.106 3.106 3.106 . 0 0 "[ ]" 1
32 1 15 ASP QB 1 16 ARG H 3.500 2.800 4.500 4.015 4.015 4.015 . 0 0 "[ ]" 1
33 1 6 PHE H 1 6 PHE HB3 2.800 . 2.800 2.490 2.490 2.490 . 0 0 "[ ]" 1
34 1 17 TYR H 1 17 TYR HB3 2.800 . 2.800 2.768 2.768 2.768 . 0 0 "[ ]" 1
35 1 17 TYR H 1 17 TYR HB2 2.800 . 2.800 2.478 2.478 2.478 . 0 0 "[ ]" 1
36 1 16 ARG H 1 16 ARG QD 3.500 2.800 4.500 3.395 3.395 3.395 . 0 0 "[ ]" 1
37 1 6 PHE H 1 6 PHE HB2 2.800 . 2.800 2.603 2.603 2.603 . 0 0 "[ ]" 1
38 1 12 PHE H 1 12 PHE HB3 2.800 . 2.800 2.575 2.575 2.575 . 0 0 "[ ]" 1
39 1 6 PHE HB3 1 6 PHE QD 2.800 . 4.800 2.405 2.405 2.405 . 0 0 "[ ]" 1
40 1 6 PHE HB2 1 6 PHE QD 2.800 . 4.800 2.606 2.606 2.606 . 0 0 "[ ]" 1
41 1 17 TYR HB3 1 17 TYR QD 2.800 . 4.800 2.424 2.424 2.424 . 0 0 "[ ]" 1
42 1 17 TYR HB2 1 17 TYR QD 2.800 . 4.800 2.539 2.539 2.539 . 0 0 "[ ]" 1
43 1 12 PHE H 1 12 PHE HB2 3.500 2.800 3.500 3.593 3.593 3.593 0.093 1 0 "[ ]" 1
44 1 3 LYS H 1 3 LYS HB3 2.800 . 2.800 2.680 2.680 2.680 . 0 0 "[ ]" 1
45 1 3 LYS H 1 3 LYS HB2 2.800 . 2.800 2.730 2.730 2.730 . 0 0 "[ ]" 1
46 1 2 ILE H 1 2 ILE HB 2.800 . 2.800 2.804 2.804 2.804 0.004 1 0 "[ ]" 1
47 1 5 ALA H 1 5 ALA MB 2.800 . 3.800 2.297 2.297 2.297 . 0 0 "[ ]" 1
48 1 11 ALA H 1 11 ALA MB 2.800 . 3.800 2.308 2.308 2.308 . 0 0 "[ ]" 1
49 1 14 ALA H 1 14 ALA MB 2.800 . 3.800 2.915 2.915 2.915 . 0 0 "[ ]" 1
50 1 13 LYS H 1 13 LYS QG 5.000 3.500 6.000 4.340 4.340 4.340 . 0 0 "[ ]" 1
51 1 18 LYS H 1 18 LYS QG 5.000 3.500 6.000 4.064 4.064 4.064 . 0 0 "[ ]" 1
52 1 7 LEU H 1 7 LEU QB 2.800 . 3.800 2.564 2.564 2.564 . 0 0 "[ ]" 1
53 1 18 LYS H 1 18 LYS HB3 2.800 . 2.800 2.573 2.573 2.573 . 0 0 "[ ]" 1
54 1 18 LYS H 1 18 LYS HB2 2.800 . 2.800 2.504 2.504 2.504 . 0 0 "[ ]" 1
55 1 13 LYS H 1 13 LYS HB2 2.800 . 2.800 2.679 2.679 2.679 . 0 0 "[ ]" 1
56 1 13 LYS H 1 13 LYS HB3 2.800 . 2.800 2.926 2.926 2.926 0.126 1 0 "[ ]" 1
57 1 16 ARG H 1 16 ARG QB 2.800 . 3.800 3.173 3.173 3.173 . 0 0 "[ ]" 1
58 1 9 THR H 1 9 THR HG1 2.800 . 2.800 2.373 2.373 2.373 . 0 0 "[ ]" 1
59 1 7 LEU H 1 7 LEU QD 2.800 . 5.200 3.659 3.659 3.659 . 0 0 "[ ]" 1
60 1 12 PHE HA 1 12 PHE QD 2.800 . 4.800 3.842 3.842 3.842 . 0 0 "[ ]" 1
61 1 6 PHE HA 1 6 PHE QD 3.500 2.800 5.500 2.651 2.651 2.651 0.149 1 0 "[ ]" 1
62 1 17 TYR HA 1 17 TYR QD 2.800 . 4.800 2.778 2.778 2.778 . 0 0 "[ ]" 1
63 1 12 PHE HA 1 12 PHE HB2 2.800 . 2.800 2.361 2.361 2.361 . 0 0 "[ ]" 1
64 1 6 PHE HA 1 6 PHE HB2 2.800 . 2.800 2.417 2.417 2.417 . 0 0 "[ ]" 1
65 1 6 PHE HA 1 6 PHE HB3 2.800 . 2.800 2.986 2.986 2.986 0.186 1 0 "[ ]" 1
66 1 17 TYR HA 1 17 TYR HB3 2.800 . 2.800 2.986 2.986 2.986 0.186 1 0 "[ ]" 1
67 1 12 PHE HA 1 12 PHE HB3 2.800 . 2.800 2.431 2.431 2.431 . 0 0 "[ ]" 1
68 1 17 TYR HA 1 17 TYR HB2 2.800 . 2.800 2.494 2.494 2.494 . 0 0 "[ ]" 1
69 1 8 PRO HA 1 8 PRO QG 2.800 . 3.800 3.542 3.542 3.542 . 0 0 "[ ]" 1
70 1 7 LEU HA 1 7 LEU HG 2.800 . 2.800 2.842 2.842 2.842 0.042 1 0 "[ ]" 1
71 1 3 LYS HA 1 3 LYS HB2 3.500 2.800 3.500 2.678 2.678 2.678 0.122 1 0 "[ ]" 1
72 1 3 LYS HA 1 3 LYS HB3 3.500 2.800 3.500 3.105 3.105 3.105 . 0 0 "[ ]" 1
73 1 18 LYS HA 1 18 LYS HB2 2.800 . 2.800 2.504 2.504 2.504 . 0 0 "[ ]" 1
74 1 18 LYS HA 1 18 LYS HB3 3.500 2.800 3.500 3.075 3.075 3.075 . 0 0 "[ ]" 1
75 1 2 ILE HA 1 2 ILE HB 2.800 . 2.800 2.432 2.432 2.432 . 0 0 "[ ]" 1
76 1 13 LYS HA 1 13 LYS HB2 2.800 . 2.800 2.331 2.331 2.331 . 0 0 "[ ]" 1
77 1 13 LYS HA 1 13 LYS HB3 3.500 2.800 3.500 3.019 3.019 3.019 . 0 0 "[ ]" 1
78 1 13 LYS HA 1 13 LYS QD 2.800 . 3.800 2.487 2.487 2.487 . 0 0 "[ ]" 1
79 1 8 PRO HA 1 8 PRO HB3 2.800 . 2.800 2.268 2.268 2.268 . 0 0 "[ ]" 1
80 1 13 LYS HA 1 13 LYS QG 2.800 . 3.800 3.327 3.327 3.327 . 0 0 "[ ]" 1
81 1 2 ILE HA 1 2 ILE MD 2.800 . 3.800 2.217 2.217 2.217 . 0 0 "[ ]" 1
82 1 7 LEU HA 1 7 LEU QD 2.800 . 5.200 2.202 2.202 2.202 . 0 0 "[ ]" 1
83 1 7 LEU HA 1 8 PRO HD2 2.800 . 2.800 2.244 2.244 2.244 . 0 0 "[ ]" 1
84 1 7 LEU HA 1 8 PRO HD3 2.800 . 2.800 2.597 2.597 2.597 . 0 0 "[ ]" 1
85 1 15 ASP H 1 16 ARG H 2.800 . 2.800 2.875 2.875 2.875 0.075 1 0 "[ ]" 1
86 1 13 LYS H 1 14 ALA H 3.500 2.800 3.500 3.467 3.467 3.467 . 0 0 "[ ]" 1
87 1 14 ALA H 1 15 ASP H 2.800 . 2.800 2.844 2.844 2.844 0.044 1 0 "[ ]" 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 2
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.023
_Distance_constraint_stats_list.Viol_max 0.013
_Distance_constraint_stats_list.Viol_rms 0.0035
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0113
_Distance_constraint_stats_list.Viol_average_violations_only 0.0113
_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 12 PHE 0.013 0.013 1 0 "[ ]"
1 13 LYS 0.009 0.009 1 0 "[ ]"
1 16 ARG 0.013 0.013 1 0 "[ ]"
1 17 TYR 0.009 0.009 1 0 "[ ]"
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 12 PHE O 1 16 ARG H . . 2.500 2.513 2.513 2.513 0.013 1 0 "[ ]" 2
2 1 13 LYS O 1 17 TYR H . . 2.500 2.509 2.509 2.509 0.009 1 0 "[ ]" 2
stop_
save_
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