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 |
|
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374443 |
1egf   |
2201 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1egf
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 29
_Distance_constraint_stats_list.Viol_count 228
_Distance_constraint_stats_list.Viol_total 903.789
_Distance_constraint_stats_list.Viol_max 1.159
_Distance_constraint_stats_list.Viol_rms 0.2044
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1217
_Distance_constraint_stats_list.Viol_average_violations_only 0.2477
_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 6 CYS 5.029 0.472 12 0 "[ . 1 . ]"
1 10 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 13 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 14 CYS 14.292 0.993 2 6 "[ +- * *** . ]"
1 19 VAL 1.290 0.215 2 0 "[ . 1 . ]"
1 20 CYS 5.029 0.472 12 0 "[ . 1 . ]"
1 21 MET 3.305 0.248 5 0 "[ . 1 . ]"
1 23 ILE 3.467 0.320 15 0 "[ . 1 . ]"
1 28 SER 3.467 0.320 15 0 "[ . 1 . ]"
1 29 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 30 THR 3.305 0.248 5 0 "[ . 1 . ]"
1 31 CYS 14.292 0.993 2 6 "[ +- * *** . ]"
1 32 ASN 1.290 0.215 2 0 "[ . 1 . ]"
1 33 CYS 22.757 1.159 13 9 "[ **-*** ** + . ]"
1 34 VAL 4.480 0.528 11 1 "[ . 1+ . ]"
1 36 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 37 TYR 4.480 0.528 11 1 "[ . 1+ . ]"
1 38 SER 1.867 0.318 14 0 "[ . 1 . ]"
1 42 CYS 22.757 1.159 13 9 "[ **-*** ** + . ]"
1 44 THR 1.867 0.318 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 6 CYS CB 1 20 CYS SG . 3.000 3.100 2.873 2.784 3.041 0.216 11 0 "[ . 1 . ]" 1
2 1 6 CYS SG 1 20 CYS CB . 3.000 3.100 3.008 2.834 3.221 0.166 11 0 "[ . 1 . ]" 1
3 1 6 CYS SG 1 20 CYS SG . . 2.100 1.896 1.528 2.195 0.472 12 0 "[ . 1 . ]" 1
4 1 10 TYR CG 1 13 TYR CG . . 10.400 4.391 3.509 5.422 . 0 0 "[ . 1 . ]" 1
5 1 10 TYR CG 1 13 TYR CZ . . 10.400 5.160 4.001 6.601 . 0 0 "[ . 1 . ]" 1
6 1 10 TYR CG 1 29 TYR CG . . 10.400 4.850 3.727 5.548 . 0 0 "[ . 1 . ]" 1
7 1 10 TYR CG 1 29 TYR CZ . . 10.400 5.870 4.301 7.120 . 0 0 "[ . 1 . ]" 1
8 1 10 TYR CZ 1 13 TYR CG . . 10.400 5.540 4.946 6.449 . 0 0 "[ . 1 . ]" 1
9 1 10 TYR CZ 1 13 TYR CZ . . 10.400 5.107 4.217 6.489 . 0 0 "[ . 1 . ]" 1
10 1 10 TYR CZ 1 29 TYR CG . . 10.400 3.586 2.760 4.108 . 0 0 "[ . 1 . ]" 1
11 1 10 TYR CZ 1 29 TYR CZ . . 10.400 4.692 3.604 5.885 . 0 0 "[ . 1 . ]" 1
12 1 12 GLY CA 1 13 TYR CG . . 9.200 5.931 5.655 6.146 . 0 0 "[ . 1 . ]" 1
13 1 14 CYS CB 1 31 CYS SG . 3.000 3.100 2.738 2.454 2.902 0.546 2 1 "[ + . 1 . ]" 1
14 1 14 CYS SG 1 31 CYS CB . 3.000 3.100 2.907 2.335 3.170 0.665 2 1 "[ + . 1 . ]" 1
15 1 14 CYS SG 1 31 CYS SG . . 2.100 1.498 1.007 1.746 0.993 2 6 "[ +- * *** . ]" 1
16 1 19 VAL N 1 32 ASN O . 2.700 3.000 2.858 2.619 3.215 0.215 2 0 "[ . 1 . ]" 1
17 1 19 VAL O 1 32 ASN N . 2.700 3.000 2.772 2.502 3.055 0.198 12 0 "[ . 1 . ]" 1
18 1 21 MET N 1 30 THR O . 2.700 3.000 3.046 2.823 3.163 0.163 15 0 "[ . 1 . ]" 1
19 1 21 MET O 1 30 THR N . 2.700 3.000 2.576 2.452 2.999 0.248 5 0 "[ . 1 . ]" 1
20 1 23 ILE N 1 28 SER O . 2.700 3.000 2.483 2.380 2.689 0.320 15 0 "[ . 1 . ]" 1
21 1 33 CYS CB 1 42 CYS SG . 3.000 3.100 2.587 2.344 2.948 0.656 13 6 "[ -.** ** + . ]" 1
22 1 33 CYS SG 1 42 CYS CB . 3.000 3.100 2.611 2.203 2.974 0.797 10 5 "[ -.* *+ * . ]" 1
23 1 33 CYS SG 1 42 CYS SG . . 2.100 1.502 0.841 2.376 1.159 13 9 "[ ***-** ** + . ]" 1
24 1 34 VAL N 1 37 TYR O . 2.700 3.000 3.203 3.015 3.528 0.528 11 1 "[ . 1+ . ]" 1
25 1 34 VAL O 1 37 TYR N . 2.700 3.000 2.904 2.561 3.316 0.316 13 0 "[ . 1 . ]" 1
26 1 36 GLY CA 1 37 TYR CG . . 9.200 4.542 4.020 5.192 . 0 0 "[ . 1 . ]" 1
27 1 36 GLY CA 1 37 TYR CZ . . 9.200 5.817 4.773 6.856 . 0 0 "[ . 1 . ]" 1
28 1 38 SER N 1 44 THR O . 2.700 3.000 2.947 2.496 3.318 0.318 14 0 "[ . 1 . ]" 1
29 1 38 SER O 1 44 THR N . 2.700 3.000 2.895 2.567 3.163 0.163 5 0 "[ . 1 . ]" 1
stop_
save_
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