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 |
|
|
617400 |
5nce   |
34113 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nce
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 12
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 71.097
_Distance_constraint_stats_list.Viol_max 0.116
_Distance_constraint_stats_list.Viol_rms 0.0290
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0263
_Distance_constraint_stats_list.Viol_average_violations_only 0.0349
_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 1.015 0.083 14 0 "[ . 1 .]"
1 14 CYS 2.788 0.116 1 0 "[ . 1 .]"
1 20 CYS 0.352 0.043 10 0 "[ . 1 .]"
1 24 CYS 0.585 0.027 7 0 "[ . 1 .]"
1 34 CYS 2.788 0.116 1 0 "[ . 1 .]"
1 43 CYS 0.352 0.043 10 0 "[ . 1 .]"
1 45 CYS 0.585 0.027 7 0 "[ . 1 .]"
1 49 CYS 1.015 0.083 14 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 3 CYS SG 1 49 CYS SG . . 2.000 2.022 2.015 2.035 0.035 14 0 "[ . 1 .]" 1
2 1 3 CYS SG 1 49 CYS CB . . 3.000 3.002 2.972 3.037 0.037 14 0 "[ . 1 .]" 1
3 1 3 CYS CB 1 49 CYS SG . . 3.000 3.030 2.993 3.083 0.083 14 0 "[ . 1 .]" 1
4 1 14 CYS SG 1 34 CYS SG . . 2.000 2.031 2.023 2.038 0.038 1 0 "[ . 1 .]" 1
5 1 14 CYS SG 1 34 CYS CB . . 3.000 3.063 3.025 3.082 0.082 9 0 "[ . 1 .]" 1
6 1 14 CYS CB 1 34 CYS SG . . 3.000 3.092 3.067 3.116 0.116 1 0 "[ . 1 .]" 1
7 1 20 CYS SG 1 43 CYS SG . . 2.000 2.003 1.990 2.010 0.010 12 0 "[ . 1 .]" 1
8 1 20 CYS SG 1 43 CYS CB . . 3.000 3.010 2.982 3.043 0.043 10 0 "[ . 1 .]" 1
9 1 20 CYS CB 1 43 CYS SG . . 3.000 2.999 2.973 3.023 0.023 7 0 "[ . 1 .]" 1
10 1 24 CYS SG 1 45 CYS SG . . 2.000 2.024 2.022 2.027 0.027 7 0 "[ . 1 .]" 1
11 1 24 CYS SG 1 45 CYS CB . . 3.000 3.015 3.000 3.026 0.026 7 0 "[ . 1 .]" 1
12 1 24 CYS CB 1 45 CYS SG . . 3.000 2.978 2.962 2.997 . 0 0 "[ . 1 .]" 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 33
_Distance_constraint_stats_list.Viol_count 412
_Distance_constraint_stats_list.Viol_total 1070.988
_Distance_constraint_stats_list.Viol_max 1.261
_Distance_constraint_stats_list.Viol_rms 0.2112
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1442
_Distance_constraint_stats_list.Viol_average_violations_only 0.1733
_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 1 ARG 5.124 0.273 6 0 "[ . 1 .]"
1 3 CYS 4.669 0.332 10 0 "[ . 1 .]"
1 5 THR 0.000 0.000 . 0 "[ . 1 .]"
1 16 ASN 4.250 0.835 2 2 "[ + . 1 - .]"
1 17 ASN 3.748 0.544 8 1 "[ . + 1 .]"
1 18 THR 4.250 0.835 2 2 "[ + . 1 - .]"
1 19 ASN 7.411 0.332 6 0 "[ . 1 .]"
1 20 CYS 0.518 0.072 10 0 "[ . 1 .]"
1 21 LYS 2.204 0.133 8 0 "[ . 1 .]"
1 22 ASN 5.808 0.257 15 0 "[ . 1 .]"
1 23 VAL 9.047 0.332 6 0 "[ . 1 .]"
1 24 CYS 9.466 0.264 12 0 "[ . 1 .]"
1 25 ARG 0.724 0.133 8 0 "[ . 1 .]"
1 26 THR 5.808 0.257 15 0 "[ . 1 .]"
1 27 GLU 1.636 0.257 12 0 "[ . 1 .]"
1 28 GLY 4.648 0.264 12 0 "[ . 1 .]"
1 29 PHE 4.300 0.232 14 0 "[ . 1 .]"
1 31 THR 3.721 0.203 6 0 "[ . 1 .]"
1 33 SER 3.069 0.210 8 0 "[ . 1 .]"
1 34 CYS 2.268 0.544 8 1 "[ . + 1 .]"
1 35 ASP 21.775 1.261 8 14 "[****-**+**** **]"
1 36 PHE 17.117 1.261 8 14 "[****-**+**** **]"
1 42 LYS 4.658 0.226 4 0 "[ . 1 .]"
1 44 TYR 3.069 0.210 8 0 "[ . 1 .]"
1 45 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 46 TYR 3.721 0.203 6 0 "[ . 1 .]"
1 47 LYS 4.669 0.332 10 0 "[ . 1 .]"
1 49 CYS 5.124 0.273 6 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 16 ASN OD1 1 18 THR H . . 1.800 2.083 1.816 2.635 0.835 2 2 "[ + . 1 - .]" 2
2 1 17 ASN O 1 21 LYS H . . 1.800 1.843 1.754 1.902 0.102 11 0 "[ . 1 .]" 2
3 1 17 ASN O 1 21 LYS N . . 2.700 2.749 2.691 2.827 0.127 8 0 "[ . 1 .]" 2
4 1 19 ASN O 1 23 VAL H . . 1.800 2.014 1.893 2.079 0.279 6 0 "[ . 1 .]" 2
5 1 19 ASN O 1 23 VAL N . . 2.700 2.980 2.861 3.032 0.332 6 0 "[ . 1 .]" 2
6 1 24 CYS O 1 28 GLY H . . 1.800 1.954 1.852 2.064 0.264 12 0 "[ . 1 .]" 2
7 1 24 CYS O 1 28 GLY N . . 2.700 2.856 2.811 2.907 0.207 9 0 "[ . 1 .]" 2
8 1 17 ASN OD1 1 34 CYS H . . 1.800 1.951 1.799 2.344 0.544 8 1 "[ . + 1 .]" 2
9 1 35 ASP H 1 42 LYS O . . 1.800 1.798 1.752 1.840 0.040 6 0 "[ . 1 .]" 2
10 1 35 ASP N 1 42 LYS O . . 2.700 2.734 2.709 2.757 0.057 13 0 "[ . 1 .]" 2
11 1 35 ASP OD2 1 36 PHE H . . 1.800 2.941 2.082 3.061 1.261 8 14 "[****-**+**** **]" 2
12 1 35 ASP O 1 42 LYS H . . 1.800 1.909 1.829 2.014 0.214 13 0 "[ . 1 .]" 2
13 1 35 ASP O 1 42 LYS N . . 2.700 2.855 2.802 2.926 0.226 4 0 "[ . 1 .]" 2
14 1 33 SER O 1 44 TYR H . . 1.800 1.874 1.804 2.003 0.203 8 0 "[ . 1 .]" 2
15 1 33 SER O 1 44 TYR N . . 2.700 2.811 2.760 2.910 0.210 8 0 "[ . 1 .]" 2
16 1 1 ARG O 1 49 CYS H . . 1.800 1.951 1.831 2.036 0.236 14 0 "[ . 1 .]" 2
17 1 1 ARG O 1 49 CYS N . . 2.700 2.890 2.800 2.973 0.273 6 0 "[ . 1 .]" 2
18 1 20 CYS O 1 24 CYS H . . 1.800 1.754 1.717 1.788 . 0 0 "[ . 1 .]" 2
19 1 20 CYS O 1 24 CYS N . . 2.700 2.734 2.694 2.772 0.072 10 0 "[ . 1 .]" 2
20 1 21 LYS O 1 25 ARG H . . 1.800 1.805 1.754 1.915 0.115 8 0 "[ . 1 .]" 2
21 1 21 LYS O 1 25 ARG N . . 2.700 2.729 2.684 2.833 0.133 8 0 "[ . 1 .]" 2
22 1 22 ASN O 1 26 THR H . . 1.800 2.034 2.012 2.057 0.257 15 0 "[ . 1 .]" 2
23 1 22 ASN O 1 26 THR N . . 2.700 2.853 2.828 2.897 0.197 12 0 "[ . 1 .]" 2
24 1 23 VAL O 1 27 GLU N . . 2.700 2.809 2.712 2.957 0.257 12 0 "[ . 1 .]" 2
25 1 24 CYS O 1 29 PHE H . . 1.800 1.978 1.848 2.032 0.232 14 0 "[ . 1 .]" 2
26 1 24 CYS O 1 29 PHE N . . 2.700 2.809 2.743 2.844 0.144 9 0 "[ . 1 .]" 2
27 1 33 SER H 1 44 TYR O . . 1.800 1.746 1.720 1.785 . 0 0 "[ . 1 .]" 2
28 1 33 SER N 1 44 TYR O . . 2.700 2.719 2.693 2.757 0.057 9 0 "[ . 1 .]" 2
29 1 5 THR O 1 45 CYS H . . 1.800 1.649 1.626 1.678 . 0 0 "[ . 1 .]" 2
30 1 5 THR O 1 45 CYS N . . 2.700 2.611 2.590 2.633 . 0 0 "[ . 1 .]" 2
31 1 31 THR O 1 46 TYR H . . 1.800 1.896 1.864 1.965 0.165 6 0 "[ . 1 .]" 2
32 1 31 THR O 1 46 TYR N . . 2.700 2.852 2.830 2.903 0.203 6 0 "[ . 1 .]" 2
33 1 3 CYS O 1 47 LYS N . . 2.700 3.011 2.971 3.032 0.332 10 0 "[ . 1 .]" 2
stop_
save_
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