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 |
|
|
634118 |
5yz6   |
36142 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5yz6
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 4
_Distance_constraint_stats_list.Viol_count 67
_Distance_constraint_stats_list.Viol_total 73.211
_Distance_constraint_stats_list.Viol_max 0.102
_Distance_constraint_stats_list.Viol_rms 0.0413
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0458
_Distance_constraint_stats_list.Viol_average_violations_only 0.0546
_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 3 CYS 3.573 0.102 1 0 "[ . 1 . 2]"
1 9 PRO 0.088 0.010 11 0 "[ . 1 . 2]"
1 49 CYS 3.573 0.102 1 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 3 CYS SG 1 49 CYS SG . . 2.000 2.012 1.998 2.066 0.066 16 0 "[ . 1 . 2]" 1
2 1 3 CYS CB 1 49 CYS SG . . 3.000 3.087 3.064 3.101 0.101 1 0 "[ . 1 . 2]" 1
3 1 3 CYS SG 1 49 CYS CB . . 3.000 3.080 3.022 3.102 0.102 1 0 "[ . 1 . 2]" 1
4 1 9 PRO CG 1 9 PRO N . . 2.330 2.330 2.304 2.340 0.010 11 0 "[ . 1 . 2]" 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 42
_Distance_constraint_stats_list.Viol_count 835
_Distance_constraint_stats_list.Viol_total 2613.478
_Distance_constraint_stats_list.Viol_max 0.311
_Distance_constraint_stats_list.Viol_rms 0.0758
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1556
_Distance_constraint_stats_list.Viol_average_violations_only 0.1565
_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 3 CYS 8.734 0.273 19 0 "[ . 1 . 2]"
1 5 TYR 8.313 0.222 12 0 "[ . 1 . 2]"
1 7 ILE 15.768 0.230 1 0 "[ . 1 . 2]"
1 8 GLN 12.728 0.288 20 0 "[ . 1 . 2]"
1 11 ASP 12.728 0.288 20 0 "[ . 1 . 2]"
1 12 THR 4.767 0.255 13 0 "[ . 1 . 2]"
1 13 PHE 6.255 0.238 18 0 "[ . 1 . 2]"
1 14 TRP 9.072 0.276 16 0 "[ . 1 . 2]"
1 16 ILE 8.716 0.255 13 0 "[ . 1 . 2]"
1 17 ALA 10.120 0.238 18 0 "[ . 1 . 2]"
1 18 GLN 9.072 0.276 16 0 "[ . 1 . 2]"
1 20 ARG 3.949 0.202 11 0 "[ . 1 . 2]"
1 22 THR 3.865 0.202 12 0 "[ . 1 . 2]"
1 23 THR 10.030 0.311 12 0 "[ . 1 . 2]"
1 24 VAL 7.153 0.273 8 0 "[ . 1 . 2]"
1 25 ASP 7.552 0.211 20 0 "[ . 1 . 2]"
1 26 VAL 8.509 0.273 13 0 "[ . 1 . 2]"
1 27 ILE 17.446 0.311 12 0 "[ . 1 . 2]"
1 28 GLN 12.359 0.273 8 0 "[ . 1 . 2]"
1 29 SER 7.552 0.211 20 0 "[ . 1 . 2]"
1 30 LEU 8.509 0.273 13 0 "[ . 1 . 2]"
1 31 ASN 23.979 0.281 19 0 "[ . 1 . 2]"
1 42 GLY 5.020 0.211 20 0 "[ . 1 . 2]"
1 43 GLN 10.748 0.230 1 0 "[ . 1 . 2]"
1 45 ILE 8.313 0.222 12 0 "[ . 1 . 2]"
1 46 ASN 11.358 0.281 19 0 "[ . 1 . 2]"
1 47 VAL 8.734 0.273 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 3 CYS O 1 47 VAL H . . 1.800 1.991 1.932 2.001 0.201 12 0 "[ . 1 . 2]" 2
2 1 3 CYS O 1 47 VAL N . . 2.700 2.945 2.888 2.973 0.273 19 0 "[ . 1 . 2]" 2
3 1 5 TYR O 1 45 ILE H . . 1.800 1.809 1.799 1.859 0.059 2 0 "[ . 1 . 2]" 2
4 1 5 TYR O 1 45 ILE N . . 2.700 2.755 2.749 2.776 0.076 12 0 "[ . 1 . 2]" 2
5 1 7 ILE O 1 43 GLN H . . 1.800 2.002 1.999 2.009 0.209 20 0 "[ . 1 . 2]" 2
6 1 7 ILE O 1 43 GLN N . . 2.700 2.882 2.849 2.930 0.230 1 0 "[ . 1 . 2]" 2
7 1 7 ILE O 1 42 GLY H . . 1.800 2.002 1.999 2.011 0.211 20 0 "[ . 1 . 2]" 2
8 1 7 ILE O 1 42 GLY N . . 2.700 2.749 2.744 2.751 0.051 15 0 "[ . 1 . 2]" 2
9 1 8 GLN O 1 11 ASP H . . 1.800 1.956 1.841 2.014 0.214 20 0 "[ . 1 . 2]" 2
10 1 8 GLN O 1 11 ASP N . . 2.700 2.920 2.813 2.988 0.288 20 0 "[ . 1 . 2]" 2
11 1 12 THR O 1 16 ILE H . . 1.800 1.887 1.800 1.980 0.180 15 0 "[ . 1 . 2]" 2
12 1 12 THR O 1 16 ILE N . . 2.700 2.852 2.770 2.955 0.255 13 0 "[ . 1 . 2]" 2
13 1 13 PHE O 1 17 ALA H . . 1.800 1.970 1.829 2.001 0.201 16 0 "[ . 1 . 2]" 2
14 1 13 PHE O 1 17 ALA N . . 2.700 2.843 2.751 2.938 0.238 18 0 "[ . 1 . 2]" 2
15 1 14 TRP O 1 18 GLN H . . 1.800 1.994 1.932 2.003 0.203 11 0 "[ . 1 . 2]" 2
16 1 14 TRP O 1 18 GLN N . . 2.700 2.959 2.901 2.976 0.276 16 0 "[ . 1 . 2]" 2
17 1 16 ILE O 1 20 ARG H . . 1.800 1.918 1.800 2.002 0.202 11 0 "[ . 1 . 2]" 2
18 1 16 ILE O 1 20 ARG N . . 2.700 2.779 2.748 2.896 0.196 14 0 "[ . 1 . 2]" 2
19 1 17 ALA O 1 22 THR H . . 1.800 1.921 1.818 2.002 0.202 12 0 "[ . 1 . 2]" 2
20 1 17 ALA O 1 22 THR N . . 2.700 2.772 2.749 2.876 0.176 13 0 "[ . 1 . 2]" 2
21 1 23 THR O 1 27 ILE H . . 1.800 2.014 2.000 2.034 0.234 12 0 "[ . 1 . 2]" 2
22 1 23 THR O 1 27 ILE N . . 2.700 2.988 2.968 3.011 0.311 12 0 "[ . 1 . 2]" 2
23 1 24 VAL O 1 28 GLN H . . 1.800 1.977 1.802 2.002 0.202 15 0 "[ . 1 . 2]" 2
24 1 24 VAL O 1 28 GLN N . . 2.700 2.880 2.769 2.973 0.273 8 0 "[ . 1 . 2]" 2
25 1 25 ASP O 1 29 SER H . . 1.800 1.993 1.867 2.005 0.205 16 0 "[ . 1 . 2]" 2
26 1 25 ASP O 1 29 SER N . . 2.700 2.884 2.772 2.911 0.211 20 0 "[ . 1 . 2]" 2
27 1 26 VAL O 1 30 LEU H . . 1.800 2.001 1.993 2.005 0.205 11 0 "[ . 1 . 2]" 2
28 1 26 VAL O 1 30 LEU N . . 2.700 2.924 2.814 2.973 0.273 13 0 "[ . 1 . 2]" 2
29 1 28 GLN O 1 31 ASN H . . 1.800 2.003 1.999 2.008 0.208 19 0 "[ . 1 . 2]" 2
30 1 28 GLN O 1 31 ASN N . . 2.700 2.757 2.746 2.886 0.186 11 0 "[ . 1 . 2]" 2
31 1 7 ILE H 1 43 GLN O . . 1.800 1.903 1.886 1.928 0.128 7 0 "[ . 1 . 2]" 2
32 1 7 ILE N 1 43 GLN O . . 2.700 2.751 2.749 2.761 0.061 3 0 "[ . 1 . 2]" 2
33 1 5 TYR H 1 45 ILE O . . 1.800 1.990 1.929 2.001 0.201 1 0 "[ . 1 . 2]" 2
34 1 5 TYR N 1 45 ILE O . . 2.700 2.860 2.792 2.922 0.222 12 0 "[ . 1 . 2]" 2
35 1 8 GLN H 1 11 ASP OD2 . . 1.800 1.949 1.847 2.001 0.201 8 0 "[ . 1 . 2]" 2
36 1 8 GLN N 1 11 ASP OD2 . . 2.700 2.810 2.750 2.964 0.264 9 0 "[ . 1 . 2]" 2
37 1 27 ILE O 1 31 ASN HD21 . . 1.800 1.986 1.828 2.001 0.201 19 0 "[ . 1 . 2]" 2
38 1 27 ILE O 1 31 ASN ND2 . . 2.700 2.884 2.747 2.947 0.247 19 0 "[ . 1 . 2]" 2
39 1 31 ASN OD1 1 46 ASN H . . 1.800 1.869 1.799 1.995 0.195 2 0 "[ . 1 . 2]" 2
40 1 31 ASN OD1 1 46 ASN N . . 2.700 2.802 2.749 2.938 0.238 2 0 "[ . 1 . 2]" 2
41 1 31 ASN HD22 1 46 ASN O . . 1.800 1.976 1.801 2.001 0.201 14 0 "[ . 1 . 2]" 2
42 1 31 ASN ND2 1 46 ASN O . . 2.700 2.921 2.753 2.981 0.281 19 0 "[ . 1 . 2]" 2
stop_
save_
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