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 |
|
|
376302 |
1fht   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fht
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 19
_Distance_constraint_stats_list.Viol_count 55
_Distance_constraint_stats_list.Viol_total 31.873
_Distance_constraint_stats_list.Viol_max 0.043
_Distance_constraint_stats_list.Viol_rms 0.0043
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0135
_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 9 HIS 0.074 0.034 13 0 "[ . 1 . 2 . 3 . 4 ]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 12 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 29 LEU 0.316 0.043 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 30 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 33 PHE 0.316 0.043 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 38 GLN 0.065 0.025 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 40 LEU 0.007 0.007 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 41 ASP 0.013 0.013 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 43 LEU 0.029 0.022 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 54 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 55 PHE 0.029 0.022 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 56 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 57 ILE 0.021 0.013 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 58 PHE 0.074 0.034 13 0 "[ . 1 . 2 . 3 . 4 ]"
1 59 LYS 0.065 0.025 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 63 SER 0.227 0.030 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 64 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 65 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 67 ALA 0.227 0.030 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 68 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 69 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 84 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 89 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 90 SER 0.009 0.009 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 91 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 93 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 94 ALA 0.009 0.009 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 95 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
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 9 HIS O 1 58 PHE N 3.000 2.500 3.300 3.233 3.039 3.334 0.034 13 0 "[ . 1 . 2 . 3 . 4 ]" 1
2 1 11 ILE N 1 56 VAL O 3.000 2.500 3.300 3.205 3.125 3.295 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
3 1 11 ILE O 1 56 VAL N 3.000 2.500 3.300 3.100 2.869 3.246 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
4 1 12 TYR N 1 84 GLN O 3.000 2.500 3.300 2.781 2.536 3.023 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
5 1 13 ILE N 1 54 ALA O 3.000 2.500 3.300 2.824 2.501 3.145 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
6 1 13 ILE O 1 54 ALA N 3.000 2.500 3.300 3.170 3.053 3.241 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
7 1 26 LYS O 1 30 TYR N 3.000 2.500 3.300 2.965 2.783 3.128 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
8 1 29 LEU O 1 33 PHE N 3.000 2.500 3.300 3.261 3.043 3.343 0.043 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
9 1 38 GLN O 1 59 LYS N 3.000 2.500 3.300 3.221 3.011 3.325 0.025 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
10 1 40 LEU N 1 57 ILE O 3.000 2.500 3.300 3.024 2.595 3.307 0.007 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
11 1 41 ASP O 1 57 ILE N 3.000 2.500 3.300 3.174 2.922 3.313 0.013 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
12 1 43 LEU N 1 55 PHE O 3.000 2.500 3.300 3.056 2.590 3.322 0.022 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
13 1 43 LEU O 1 55 PHE N 3.000 2.500 3.300 3.053 2.746 3.306 0.006 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
14 1 63 SER O 1 67 ALA N 3.000 2.500 3.300 3.255 3.068 3.330 0.030 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
15 1 64 ALA O 1 68 LEU N 3.000 2.500 3.300 2.905 2.823 2.968 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
16 1 65 THR O 1 69 ARG N 3.000 2.500 3.300 2.931 2.782 3.148 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
17 1 89 ASP O 1 93 ILE N 3.000 2.500 3.300 3.053 2.535 3.278 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
18 1 90 SER O 1 94 ALA N 3.000 2.500 3.300 3.131 2.885 3.309 0.009 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
19 1 91 ASP O 1 95 LYS N 3.000 2.500 3.300 2.923 2.606 3.192 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
stop_
save_
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