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 |
|
|
649552 |
6pk9   |
30622 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pk9
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 34
_Distance_constraint_stats_list.Viol_count 70
_Distance_constraint_stats_list.Viol_total 30.442
_Distance_constraint_stats_list.Viol_max 0.178
_Distance_constraint_stats_list.Viol_rms 0.0257
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0435
_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 G 1.106 0.178 9 0 "[ . 1]"
1 2 G 0.071 0.035 7 0 "[ . 1]"
1 3 A 0.000 0.000 . 0 "[ . 1]"
1 4 G 0.347 0.050 9 0 "[ . 1]"
1 5 G 1.465 0.140 1 0 "[ . 1]"
1 6 G 0.056 0.024 10 0 "[ . 1]"
1 7 U 0.000 0.000 . 0 "[ . 1]"
1 14 G 0.000 0.000 . 0 "[ . 1]"
1 15 C 0.056 0.024 10 0 "[ . 1]"
1 16 U 1.465 0.140 1 0 "[ . 1]"
1 17 C 0.347 0.050 9 0 "[ . 1]"
1 18 U 0.000 0.000 . 0 "[ . 1]"
1 19 C 0.071 0.035 7 0 "[ . 1]"
1 20 C 1.106 0.178 9 0 "[ . 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 1 1 G H1 1 20 C N3 1.950 . 2.150 2.121 1.981 2.194 0.044 7 0 "[ . 1]" 1
2 1 1 G H21 1 20 C O2 1.860 . 2.060 2.085 1.976 2.238 0.178 9 0 "[ . 1]" 1
3 1 1 G N1 1 20 C N3 2.950 2.750 3.150 3.129 2.986 3.200 0.050 7 0 "[ . 1]" 1
4 1 1 G N2 1 20 C O2 2.860 2.660 3.060 3.084 2.978 3.218 0.158 9 0 "[ . 1]" 1
5 1 1 G O6 1 20 C H41 1.910 . 2.110 2.109 2.080 2.193 0.083 7 0 "[ . 1]" 1
6 1 1 G O6 1 20 C N4 2.910 2.710 3.110 3.104 2.954 3.195 0.085 7 0 "[ . 1]" 1
7 1 2 G H1 1 19 C N3 1.950 . 2.150 1.935 1.889 2.003 . 0 0 "[ . 1]" 1
8 1 2 G H21 1 19 C O2 1.860 . 2.060 1.785 1.694 1.873 . 0 0 "[ . 1]" 1
9 1 2 G N1 1 19 C N3 2.950 2.750 3.150 2.920 2.880 2.977 . 0 0 "[ . 1]" 1
10 1 2 G N2 1 19 C O2 2.860 2.660 3.060 2.717 2.632 2.789 0.028 9 0 "[ . 1]" 1
11 1 2 G O6 1 19 C H41 1.910 . 2.110 2.083 2.066 2.145 0.035 7 0 "[ . 1]" 1
12 1 2 G O6 1 19 C N4 2.910 2.710 3.110 3.071 3.043 3.118 0.008 7 0 "[ . 1]" 1
13 1 3 A H61 1 18 U O4 1.920 . 2.120 1.983 1.918 2.051 . 0 0 "[ . 1]" 1
14 1 3 A N1 1 18 U H3 1.730 . 1.930 1.853 1.791 1.909 . 0 0 "[ . 1]" 1
15 1 3 A N1 1 18 U N3 2.730 2.530 2.930 2.846 2.788 2.908 . 0 0 "[ . 1]" 1
16 1 3 A N6 1 18 U O4 2.920 2.720 3.120 2.978 2.907 3.040 . 0 0 "[ . 1]" 1
17 1 4 G H1 1 17 C N3 1.950 . 2.150 1.759 1.739 1.791 0.011 8 0 "[ . 1]" 1
18 1 4 G H21 1 17 C O2 1.860 . 2.060 1.694 1.681 1.706 . 0 0 "[ . 1]" 1
19 1 4 G N1 1 17 C N3 2.950 2.750 3.150 2.768 2.752 2.800 . 0 0 "[ . 1]" 1
20 1 4 G N2 1 17 C O2 2.860 2.660 3.060 2.627 2.610 2.641 0.050 9 0 "[ . 1]" 1
21 1 4 G O6 1 17 C H41 1.910 . 2.110 2.004 1.973 2.031 . 0 0 "[ . 1]" 1
22 1 4 G O6 1 17 C N4 2.910 2.710 3.110 2.993 2.966 3.025 . 0 0 "[ . 1]" 1
23 1 5 G H1 1 16 U O2 1.900 . 2.200 2.081 1.991 2.151 . 0 0 "[ . 1]" 1
24 1 5 G N1 1 16 U O2 3.000 2.720 3.080 2.975 2.882 3.046 . 0 0 "[ . 1]" 1
25 1 5 G O6 1 16 U H3 1.900 . 2.200 2.234 2.203 2.270 0.070 1 0 "[ . 1]" 1
26 1 5 G O6 1 16 U N3 3.000 2.720 3.080 3.192 3.175 3.220 0.140 1 0 "[ . 1]" 1
27 1 6 G H1 1 15 C N3 1.950 . 2.150 1.931 1.847 1.980 . 0 0 "[ . 1]" 1
28 1 6 G H21 1 15 C O2 1.860 . 2.060 1.718 1.669 1.802 . 0 0 "[ . 1]" 1
29 1 6 G N1 1 15 C N3 2.950 2.750 3.150 2.932 2.856 2.974 . 0 0 "[ . 1]" 1
30 1 6 G N2 1 15 C O2 2.860 2.660 3.060 2.688 2.636 2.757 0.024 10 0 "[ . 1]" 1
31 1 6 G O6 1 15 C H41 1.910 . 2.110 2.091 2.071 2.113 0.003 8 0 "[ . 1]" 1
32 1 6 G O6 1 15 C N4 2.910 2.710 3.110 3.097 3.072 3.120 0.010 8 0 "[ . 1]" 1
33 1 7 U N3 1 14 G O6 2.950 2.640 3.170 3.092 3.063 3.120 . 0 0 "[ . 1]" 1
34 1 7 U O2 1 14 G N1 2.950 2.640 3.170 2.776 2.668 3.015 . 0 0 "[ . 1]" 1
stop_
save_
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