NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
376864 |
1fvl   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fvl
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 22
_Distance_constraint_stats_list.Viol_count 52
_Distance_constraint_stats_list.Viol_total 41.668
_Distance_constraint_stats_list.Viol_max 0.369
_Distance_constraint_stats_list.Viol_rms 0.0261
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0445
_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 4 CYS 0.135 0.044 14 0 "[ . 1 . ]"
1 6 CYS 0.080 0.044 18 0 "[ . 1 . ]"
1 13 CYS 0.744 0.089 5 0 "[ . 1 . ]"
1 14 CYS 0.080 0.044 18 0 "[ . 1 . ]"
1 19 CYS 0.135 0.044 14 0 "[ . 1 . ]"
1 22 ARG 0.647 0.369 13 0 "[ . 1 . ]"
1 25 ALA 0.647 0.369 13 0 "[ . 1 . ]"
1 27 CYS 0.218 0.101 10 0 "[ . 1 . ]"
1 32 CYS 0.005 0.003 9 0 "[ . 1 . ]"
1 33 CYS 0.218 0.101 10 0 "[ . 1 . ]"
1 34 ASP 0.163 0.163 17 0 "[ . 1 . ]"
1 36 CYS 0.744 0.089 5 0 "[ . 1 . ]"
1 37 ARG 0.163 0.163 17 0 "[ . 1 . ]"
1 43 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 45 CYS 0.322 0.058 1 0 "[ . 1 . ]"
1 55 ASP 0.021 0.021 9 0 "[ . 1 . ]"
1 57 CYS 0.005 0.003 9 0 "[ . 1 . ]"
1 64 CYS 0.301 0.058 1 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 4 CYS CB 1 19 CYS SG . . 3.100 3.051 2.998 3.144 0.044 14 0 "[ . 1 . ]" 1
2 1 4 CYS SG 1 19 CYS CB . . 3.100 3.023 2.942 3.120 0.020 3 0 "[ . 1 . ]" 1
3 1 4 CYS SG 1 19 CYS SG . . 2.100 2.041 1.930 2.120 0.020 4 0 "[ . 1 . ]" 1
4 1 6 CYS CB 1 14 CYS SG . . 3.100 3.051 2.999 3.137 0.037 12 0 "[ . 1 . ]" 1
5 1 6 CYS SG 1 14 CYS CB . . 3.100 3.051 2.989 3.144 0.044 18 0 "[ . 1 . ]" 1
6 1 6 CYS SG 1 14 CYS SG . . 2.100 2.041 1.992 2.092 . 0 0 "[ . 1 . ]" 1
7 1 13 CYS CB 1 36 CYS SG . . 3.100 3.011 2.947 3.122 0.022 11 0 "[ . 1 . ]" 1
8 1 13 CYS SG 1 36 CYS CB . . 3.100 3.121 2.904 3.189 0.089 5 0 "[ . 1 . ]" 1
9 1 13 CYS SG 1 36 CYS SG . . 2.100 2.025 1.920 2.100 . 0 0 "[ . 1 . ]" 1
10 1 22 ARG O 1 25 ALA N . . 3.400 3.188 2.973 3.769 0.369 13 0 "[ . 1 . ]" 1
11 1 27 CYS CB 1 33 CYS SG . . 3.100 3.054 2.987 3.176 0.076 4 0 "[ . 1 . ]" 1
12 1 27 CYS SG 1 33 CYS CB . . 3.100 3.024 2.880 3.201 0.101 10 0 "[ . 1 . ]" 1
13 1 27 CYS SG 1 33 CYS SG . . 2.100 2.018 1.906 2.120 0.020 11 0 "[ . 1 . ]" 1
14 1 32 CYS CB 1 57 CYS SG . . 3.100 3.047 2.988 3.086 . 0 0 "[ . 1 . ]" 1
15 1 32 CYS SG 1 57 CYS CB . . 3.100 3.028 2.929 3.102 0.002 18 0 "[ . 1 . ]" 1
16 1 32 CYS SG 1 57 CYS SG . . 2.100 2.041 1.984 2.103 0.003 9 0 "[ . 1 . ]" 1
17 1 34 ASP N 1 37 ARG O . . 3.400 2.668 2.446 3.563 0.163 17 0 "[ . 1 . ]" 1
18 1 43 THR O 1 57 CYS N . . 3.400 2.821 2.533 3.013 . 0 0 "[ . 1 . ]" 1
19 1 45 CYS CB 1 64 CYS SG . . 3.100 3.069 3.035 3.105 0.005 6 0 "[ . 1 . ]" 1
20 1 45 CYS N 1 55 ASP O . . 3.400 3.223 3.080 3.421 0.021 9 0 "[ . 1 . ]" 1
21 1 45 CYS SG 1 64 CYS CB . . 3.100 3.110 3.063 3.158 0.058 1 0 "[ . 1 . ]" 1
22 1 45 CYS SG 1 64 CYS SG . . 2.100 1.977 1.911 2.043 . 0 0 "[ . 1 . ]" 1
stop_
save_
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