NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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401259 |
1vfc   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vfc
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 46
_Distance_constraint_stats_list.Viol_count 119
_Distance_constraint_stats_list.Viol_total 245.917
_Distance_constraint_stats_list.Viol_max 1.772
_Distance_constraint_stats_list.Viol_rms 0.0918
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0134
_Distance_constraint_stats_list.Viol_average_violations_only 0.1033
_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 DC 0.002 0.002 15 0 "[ . 1 . 2]"
2 2 DC 0.042 0.006 6 0 "[ . 1 . 2]"
2 3 DC 0.123 0.017 15 0 "[ . 1 . 2]"
2 4 DT 9.002 1.772 20 2 "[ . 1 - +]"
2 5 DA 9.430 1.772 20 2 "[ . 1 - +]"
2 6 DA 0.398 0.171 19 0 "[ . 1 . 2]"
2 7 DC 0.027 0.007 11 0 "[ . 1 . 2]"
2 8 DC 2.682 0.312 8 0 "[ . 1 . 2]"
2 9 DC 2.631 0.312 8 0 "[ . 1 . 2]"
2 10 DT 0.017 0.004 7 0 "[ . 1 . 2]"
2 11 DA 0.027 0.004 7 0 "[ . 1 . 2]"
2 12 DA 0.010 0.002 5 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 2 1 DC H1' 2 2 DC H6 3.000 . 3.000 2.963 2.906 3.002 0.002 15 0 "[ . 1 . 2]" 1
2 2 1 DC H2'' 2 2 DC H6 3.000 . 3.000 2.014 1.992 2.055 . 0 0 "[ . 1 . 2]" 1
3 2 2 DC H1' 2 2 DC H6 4.000 2.300 4.000 3.724 3.721 3.726 . 0 0 "[ . 1 . 2]" 1
4 2 2 DC H1' 2 3 DC H6 3.000 . 3.000 2.976 2.911 3.004 0.004 11 0 "[ . 1 . 2]" 1
5 2 2 DC H2'' 2 2 DC H6 4.000 2.300 4.000 3.625 3.577 3.667 . 0 0 "[ . 1 . 2]" 1
6 2 2 DC H2'' 2 3 DC H6 3.000 . 3.000 2.055 2.001 2.165 . 0 0 "[ . 1 . 2]" 1
7 2 2 DC H3' 2 2 DC H6 4.000 2.300 4.000 3.998 3.981 4.006 0.006 6 0 "[ . 1 . 2]" 1
8 2 2 DC H3' 2 3 DC H6 5.000 2.300 5.000 4.601 4.471 4.739 . 0 0 "[ . 1 . 2]" 1
9 2 2 DC H4' 2 2 DC H6 5.000 2.300 5.000 4.504 4.464 4.551 . 0 0 "[ . 1 . 2]" 1
10 2 3 DC H1' 2 3 DC H6 4.000 2.300 4.000 3.725 3.722 3.727 . 0 0 "[ . 1 . 2]" 1
11 2 3 DC H2'' 2 3 DC H6 4.000 2.300 4.000 3.725 3.661 3.761 . 0 0 "[ . 1 . 2]" 1
12 2 3 DC H3' 2 3 DC H6 4.000 2.300 4.000 4.000 3.941 4.017 0.017 15 0 "[ . 1 . 2]" 1
13 2 3 DC H4' 2 3 DC H6 5.000 2.300 5.000 4.404 4.377 4.448 . 0 0 "[ . 1 . 2]" 1
14 2 4 DT H1' 2 5 DA H8 3.000 . 3.000 3.450 3.108 4.772 1.772 20 2 "[ . 1 - +]" 1
15 2 4 DT H2'' 2 5 DA H8 3.000 . 3.000 2.163 1.959 2.912 . 0 0 "[ . 1 . 2]" 1
16 2 5 DA H1' 2 5 DA H8 4.000 2.300 4.000 3.855 3.825 3.881 . 0 0 "[ . 1 . 2]" 1
17 2 5 DA H2'' 2 5 DA H8 4.000 2.300 4.000 3.626 3.545 3.842 . 0 0 "[ . 1 . 2]" 1
18 2 5 DA H2'' 2 6 DA H8 3.000 . 3.000 2.225 1.834 2.370 . 0 0 "[ . 1 . 2]" 1
19 2 5 DA H3' 2 5 DA H8 5.000 2.300 5.000 4.037 3.434 4.238 . 0 0 "[ . 1 . 2]" 1
20 2 5 DA H3' 2 6 DA H8 6.000 2.300 6.000 4.934 4.581 5.016 . 0 0 "[ . 1 . 2]" 1
21 2 5 DA H4' 2 5 DA H8 5.000 2.300 5.000 4.861 4.765 5.021 0.021 15 0 "[ . 1 . 2]" 1
22 2 5 DA H8 2 6 DA H8 5.000 2.300 5.000 4.755 4.337 5.171 0.171 19 0 "[ . 1 . 2]" 1
23 2 6 DA H1' 2 6 DA H8 4.000 2.300 4.000 3.871 3.840 3.890 . 0 0 "[ . 1 . 2]" 1
24 2 6 DA H2'' 2 6 DA H8 4.000 2.300 4.000 3.705 3.621 3.825 . 0 0 "[ . 1 . 2]" 1
25 2 6 DA H3' 2 6 DA H8 5.000 2.300 5.000 4.180 3.886 4.361 . 0 0 "[ . 1 . 2]" 1
26 2 6 DA H4' 2 6 DA H8 5.000 2.300 5.000 4.821 4.683 4.914 . 0 0 "[ . 1 . 2]" 1
27 2 7 DC H1' 2 8 DC H6 3.000 . 3.000 2.999 2.965 3.007 0.007 11 0 "[ . 1 . 2]" 1
28 2 7 DC H2'' 2 8 DC H6 3.000 . 3.000 2.032 1.968 2.108 . 0 0 "[ . 1 . 2]" 1
29 2 8 DC H1' 2 8 DC H6 4.000 2.300 4.000 3.721 3.716 3.723 . 0 0 "[ . 1 . 2]" 1
30 2 8 DC H1' 2 9 DC H6 3.000 . 3.000 3.124 2.925 3.312 0.312 8 0 "[ . 1 . 2]" 1
31 2 8 DC H2'' 2 8 DC H6 4.000 2.300 4.000 3.571 3.484 3.612 . 0 0 "[ . 1 . 2]" 1
32 2 8 DC H2'' 2 9 DC H6 3.000 . 3.000 2.132 2.009 2.207 . 0 0 "[ . 1 . 2]" 1
33 2 8 DC H3' 2 8 DC H6 4.000 2.300 4.000 3.995 3.962 4.010 0.010 20 0 "[ . 1 . 2]" 1
34 2 8 DC H4' 2 8 DC H6 5.000 2.300 5.000 4.548 4.525 4.610 . 0 0 "[ . 1 . 2]" 1
35 2 8 DC H6 2 9 DC H6 5.500 2.800 5.500 4.972 4.800 5.183 . 0 0 "[ . 1 . 2]" 1
36 2 9 DC H1' 2 9 DC H6 4.000 2.300 4.000 3.721 3.715 3.726 . 0 0 "[ . 1 . 2]" 1
37 2 9 DC H3' 2 9 DC H6 4.000 2.300 4.000 3.979 3.950 4.001 0.001 13 0 "[ . 1 . 2]" 1
38 2 9 DC H4' 2 9 DC H6 5.000 2.300 5.000 4.518 4.448 4.567 . 0 0 "[ . 1 . 2]" 1
39 2 10 DT H1' 2 11 DA H8 3.000 . 3.000 2.995 2.961 3.004 0.004 7 0 "[ . 1 . 2]" 1
40 2 10 DT H2'' 2 11 DA H8 3.000 . 3.000 2.028 1.986 2.088 . 0 0 "[ . 1 . 2]" 1
41 2 11 DA H1' 2 11 DA H8 4.000 2.300 4.000 3.882 3.879 3.887 . 0 0 "[ . 1 . 2]" 1
42 2 11 DA H1' 2 12 DA H8 3.000 . 3.000 2.982 2.944 3.002 0.002 5 0 "[ . 1 . 2]" 1
43 2 11 DA H2'' 2 11 DA H8 4.000 2.300 4.000 3.730 3.701 3.765 . 0 0 "[ . 1 . 2]" 1
44 2 11 DA H2'' 2 12 DA H8 3.000 . 3.000 1.983 1.961 2.000 . 0 0 "[ . 1 . 2]" 1
45 2 12 DA H1' 2 12 DA H8 4.000 2.300 4.000 3.888 3.883 3.892 . 0 0 "[ . 1 . 2]" 1
46 2 12 DA H2'' 2 12 DA H8 4.000 2.300 4.000 3.805 3.755 3.860 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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