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 |
|
|
643321 |
6pqf   |
30630 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pqf
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 48
_Distance_constraint_stats_list.Viol_count 79
_Distance_constraint_stats_list.Viol_total 40.035
_Distance_constraint_stats_list.Viol_max 0.095
_Distance_constraint_stats_list.Viol_rms 0.0091
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0253
_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 CYS 0.163 0.090 7 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.074 0.069 19 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LYS 0.068 0.020 9 0 "[ . 1 . 2]"
1 12 CYS 1.206 0.095 13 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 1.035 0.095 13 0 "[ . 1 . 2]"
1 15 SER 0.005 0.004 14 0 "[ . 1 . 2]"
1 16 CYS 0.555 0.036 18 0 "[ . 1 . 2]"
1 17 ALA 0.270 0.045 19 0 "[ . 1 . 2]"
1 18 ALA 0.254 0.028 12 0 "[ . 1 . 2]"
1 19 SER 0.236 0.045 19 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 2 CYS HA 1 14 ALA HA . . 5.200 5.016 3.905 5.234 0.034 18 0 "[ . 1 . 2]" 1
2 1 2 CYS QB 1 14 ALA HA . . 3.470 2.540 2.223 3.560 0.090 7 0 "[ . 1 . 2]" 1
3 1 7 GLY H 1 8 CYS H . . 3.910 2.671 1.941 3.762 . 0 0 "[ . 1 . 2]" 1
4 1 8 CYS H 1 8 CYS HB2 . . 3.520 2.415 2.213 3.065 . 0 0 "[ . 1 . 2]" 1
5 1 8 CYS H 1 8 CYS QB . . 2.980 2.267 2.147 2.657 . 0 0 "[ . 1 . 2]" 1
6 1 8 CYS H 1 8 CYS HB3 . . 3.520 2.842 2.380 3.589 0.069 19 0 "[ . 1 . 2]" 1
7 1 8 CYS H 1 9 ALA H . . 5.030 4.552 4.355 4.647 . 0 0 "[ . 1 . 2]" 1
8 1 8 CYS HA 1 9 ALA H . . 2.940 2.286 2.138 2.515 . 0 0 "[ . 1 . 2]" 1
9 1 8 CYS QB 1 9 ALA H . . 3.910 3.378 2.803 3.840 . 0 0 "[ . 1 . 2]" 1
10 1 8 CYS QB 1 15 SER QB . . 4.760 4.437 3.572 4.764 0.004 14 0 "[ . 1 . 2]" 1
11 1 8 CYS HB2 1 9 ALA H . . 4.540 4.137 3.868 4.518 . 0 0 "[ . 1 . 2]" 1
12 1 8 CYS HB3 1 9 ALA H . . 4.540 3.602 2.877 4.332 . 0 0 "[ . 1 . 2]" 1
13 1 9 ALA H 1 9 ALA MB . . 3.070 2.193 2.080 2.304 . 0 0 "[ . 1 . 2]" 1
14 1 9 ALA HA 1 10 LYS H . . 2.840 2.377 2.147 2.649 . 0 0 "[ . 1 . 2]" 1
15 1 9 ALA MB 1 10 LYS H . . 3.450 2.489 1.922 3.163 . 0 0 "[ . 1 . 2]" 1
16 1 9 ALA MB 1 14 ALA H . . 5.000 3.583 3.044 4.043 . 0 0 "[ . 1 . 2]" 1
17 1 10 LYS H 1 10 LYS HB2 . . 3.710 2.842 2.202 3.717 0.007 16 0 "[ . 1 . 2]" 1
18 1 10 LYS H 1 10 LYS QB . . 3.020 2.528 2.178 3.040 0.020 9 0 "[ . 1 . 2]" 1
19 1 10 LYS H 1 10 LYS HB3 . . 3.710 3.247 2.586 3.722 0.012 5 0 "[ . 1 . 2]" 1
20 1 10 LYS H 1 10 LYS QD . . 4.840 4.045 1.923 4.773 . 0 0 "[ . 1 . 2]" 1
21 1 10 LYS H 1 10 LYS HG2 . . 4.750 3.676 2.106 4.757 0.007 18 0 "[ . 1 . 2]" 1
22 1 10 LYS H 1 10 LYS QG . . 4.070 3.034 1.933 4.084 0.014 6 0 "[ . 1 . 2]" 1
23 1 10 LYS H 1 10 LYS HG3 . . 4.750 3.427 1.946 4.493 . 0 0 "[ . 1 . 2]" 1
24 1 10 LYS HA 1 10 LYS HD2 . . 5.500 4.156 2.378 5.183 . 0 0 "[ . 1 . 2]" 1
25 1 10 LYS HA 1 10 LYS QD . . 4.420 3.553 1.993 4.261 . 0 0 "[ . 1 . 2]" 1
26 1 10 LYS HA 1 10 LYS HD3 . . 5.500 4.049 2.013 5.031 . 0 0 "[ . 1 . 2]" 1
27 1 10 LYS HA 1 15 SER HB2 . . 5.200 2.697 1.992 3.843 . 0 0 "[ . 1 . 2]" 1
28 1 10 LYS HA 1 15 SER QB . . 4.550 2.235 1.910 3.005 . 0 0 "[ . 1 . 2]" 1
29 1 10 LYS HA 1 15 SER HB3 . . 5.200 2.654 1.992 3.370 . 0 0 "[ . 1 . 2]" 1
30 1 12 CYS HA 1 14 ALA H . . 3.950 3.986 3.802 4.045 0.095 13 0 "[ . 1 . 2]" 1
31 1 12 CYS HA 1 16 CYS H . . 4.060 4.077 4.067 4.096 0.036 18 0 "[ . 1 . 2]" 1
32 1 12 CYS HA 1 16 CYS QB . . 3.590 2.939 2.841 3.038 . 0 0 "[ . 1 . 2]" 1
33 1 12 CYS HA 1 18 ALA HA . . 5.500 4.893 4.332 5.204 . 0 0 "[ . 1 . 2]" 1
34 1 13 ALA H 1 14 ALA H . . 4.580 1.897 1.812 2.866 . 0 0 "[ . 1 . 2]" 1
35 1 13 ALA MB 1 14 ALA H . . 4.680 2.640 2.517 2.671 . 0 0 "[ . 1 . 2]" 1
36 1 14 ALA H 1 15 SER H . . 5.210 2.001 1.885 2.409 . 0 0 "[ . 1 . 2]" 1
37 1 15 SER H 1 16 CYS H . . 3.630 2.977 2.878 3.259 . 0 0 "[ . 1 . 2]" 1
38 1 15 SER QB 1 16 CYS H . . 4.480 2.253 1.940 2.948 . 0 0 "[ . 1 . 2]" 1
39 1 15 SER HB2 1 16 CYS H . . 5.140 3.083 1.975 3.700 . 0 0 "[ . 1 . 2]" 1
40 1 15 SER HB3 1 16 CYS H . . 5.140 2.600 1.949 3.652 . 0 0 "[ . 1 . 2]" 1
41 1 16 CYS H 1 16 CYS QB . . 3.090 2.618 2.589 2.659 . 0 0 "[ . 1 . 2]" 1
42 1 16 CYS QB 1 17 ALA H . . 3.870 2.696 2.473 3.309 . 0 0 "[ . 1 . 2]" 1
43 1 16 CYS QB 1 17 ALA HA . . 5.340 4.259 4.137 4.676 . 0 0 "[ . 1 . 2]" 1
44 1 16 CYS QB 1 18 ALA H . . 3.750 3.677 2.426 3.778 0.028 12 0 "[ . 1 . 2]" 1
45 1 17 ALA H 1 18 ALA H . . 4.330 3.673 2.325 3.914 . 0 0 "[ . 1 . 2]" 1
46 1 17 ALA HA 1 18 ALA HA . . 5.500 4.601 4.497 5.368 . 0 0 "[ . 1 . 2]" 1
47 1 17 ALA MB 1 18 ALA H . . 3.640 3.538 2.255 3.666 0.026 18 0 "[ . 1 . 2]" 1
48 1 17 ALA MB 1 19 SER H . . 4.490 4.250 2.137 4.535 0.045 19 0 "[ . 1 . 2]" 1
stop_
save_
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