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 |
|
|
576371 |
2mkv   |
19797 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mkv
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 38
_Distance_constraint_stats_list.Viol_count 281
_Distance_constraint_stats_list.Viol_total 393.301
_Distance_constraint_stats_list.Viol_max 0.347
_Distance_constraint_stats_list.Viol_rms 0.1004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1035
_Distance_constraint_stats_list.Viol_average_violations_only 0.1400
_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 26 ASN 0.690 0.077 1 0 "[ . 1]"
1 27 GLY 0.000 0.000 . 0 "[ . 1]"
1 28 GLY 0.000 0.000 . 0 "[ . 1]"
1 29 LEU 0.361 0.087 4 0 "[ . 1]"
1 30 ILE 2.218 0.139 7 0 "[ . 1]"
1 31 PHE 0.000 0.000 . 0 "[ . 1]"
1 32 ALA 0.000 0.000 . 0 "[ . 1]"
1 33 GLY 1.007 0.115 1 0 "[ . 1]"
1 34 LEU 2.318 0.139 7 0 "[ . 1]"
1 35 ALA 3.966 0.347 2 0 "[ . 1]"
1 36 PHE 1.946 0.190 5 0 "[ . 1]"
1 37 ILE 5.046 0.263 7 0 "[ . 1]"
1 38 VAL 4.340 0.214 5 0 "[ . 1]"
1 39 GLY 7.993 0.347 2 0 "[ . 1]"
1 40 LEU 6.081 0.263 6 0 "[ . 1]"
1 41 LEU 7.513 0.282 9 0 "[ . 1]"
1 42 ILE 7.259 0.335 2 0 "[ . 1]"
1 43 LEU 7.818 0.261 9 0 "[ . 1]"
1 44 LEU 6.812 0.321 10 0 "[ . 1]"
1 45 SER 3.112 0.282 9 0 "[ . 1]"
1 46 ARG 3.709 0.335 2 0 "[ . 1]"
1 47 ARG 3.791 0.261 9 0 "[ . 1]"
1 48 PHE 2.678 0.321 10 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 26 ASN O 1 30 ILE H 2.000 . 2.250 2.297 2.274 2.327 0.077 1 0 "[ . 1]" 1
2 1 26 ASN O 1 30 ILE N 3.000 2.750 3.250 3.272 3.249 3.304 0.054 1 0 "[ . 1]" 1
3 1 27 GLY O 1 31 PHE H 2.000 . 2.250 2.091 2.004 2.153 . 0 0 "[ . 1]" 1
4 1 27 GLY O 1 31 PHE N 3.000 2.750 3.250 3.039 2.960 3.111 . 0 0 "[ . 1]" 1
5 1 28 GLY O 1 32 ALA H 2.000 . 2.250 1.968 1.935 1.998 . 0 0 "[ . 1]" 1
6 1 28 GLY O 1 32 ALA N 3.000 2.750 3.250 2.931 2.899 2.960 . 0 0 "[ . 1]" 1
7 1 29 LEU O 1 33 GLY H 2.000 . 2.250 2.271 2.141 2.337 0.087 4 0 "[ . 1]" 1
8 1 29 LEU O 1 33 GLY N 3.000 2.750 3.250 3.215 3.079 3.279 0.029 4 0 "[ . 1]" 1
9 1 30 ILE O 1 34 LEU H 2.000 . 2.250 2.365 2.331 2.389 0.139 7 0 "[ . 1]" 1
10 1 30 ILE O 1 34 LEU N 3.000 2.750 3.250 3.288 3.256 3.314 0.064 1 0 "[ . 1]" 1
11 1 31 PHE O 1 35 ALA H 2.000 . 2.250 1.970 1.886 2.051 . 0 0 "[ . 1]" 1
12 1 31 PHE O 1 35 ALA N 3.000 2.750 3.250 2.877 2.810 2.928 . 0 0 "[ . 1]" 1
13 1 32 ALA O 1 36 PHE H 2.000 . 2.250 1.945 1.826 2.093 . 0 0 "[ . 1]" 1
14 1 32 ALA O 1 36 PHE N 3.000 2.750 3.250 2.913 2.798 3.050 . 0 0 "[ . 1]" 1
15 1 33 GLY O 1 37 ILE H 2.000 . 2.250 2.295 2.213 2.365 0.115 1 0 "[ . 1]" 1
16 1 33 GLY O 1 37 ILE N 3.000 2.750 3.250 3.253 3.176 3.314 0.064 1 0 "[ . 1]" 1
17 1 34 LEU O 1 38 VAL H 2.000 . 2.250 2.308 2.277 2.339 0.089 7 0 "[ . 1]" 1
18 1 34 LEU O 1 38 VAL N 3.000 2.750 3.250 3.269 3.230 3.300 0.050 7 0 "[ . 1]" 1
19 1 35 ALA O 1 39 GLY H 3.000 2.750 3.250 2.429 2.403 2.451 0.347 2 0 "[ . 1]" 1
20 1 35 ALA O 1 39 GLY N 3.000 2.750 3.250 3.326 3.301 3.347 0.097 4 0 "[ . 1]" 1
21 1 36 PHE O 1 40 LEU H 2.000 . 2.250 2.413 2.389 2.440 0.190 5 0 "[ . 1]" 1
22 1 36 PHE O 1 40 LEU N 3.000 2.750 3.250 3.282 3.254 3.303 0.053 5 0 "[ . 1]" 1
23 1 37 ILE O 1 41 LEU H 3.000 2.750 3.250 2.541 2.509 2.579 0.241 3 0 "[ . 1]" 1
24 1 37 ILE O 1 41 LEU N 3.000 2.750 3.250 3.481 3.448 3.513 0.263 7 0 "[ . 1]" 1
25 1 38 VAL O 1 42 ILE H 3.000 2.750 3.250 2.554 2.536 2.568 0.214 5 0 "[ . 1]" 1
26 1 38 VAL O 1 42 ILE N 3.000 2.750 3.250 3.409 3.377 3.432 0.182 10 0 "[ . 1]" 1
27 1 39 GLY O 1 43 LEU H 3.000 2.750 3.250 2.571 2.542 2.594 0.208 10 0 "[ . 1]" 1
28 1 39 GLY O 1 43 LEU N 3.000 2.750 3.250 3.474 3.452 3.501 0.251 9 0 "[ . 1]" 1
29 1 40 LEU O 1 44 LEU H 3.000 2.750 3.250 2.563 2.541 2.597 0.209 8 0 "[ . 1]" 1
30 1 40 LEU O 1 44 LEU N 3.000 2.750 3.250 3.476 3.456 3.513 0.263 6 0 "[ . 1]" 1
31 1 41 LEU O 1 45 SER H 3.000 2.750 3.250 2.531 2.468 2.581 0.282 9 0 "[ . 1]" 1
32 1 41 LEU O 1 45 SER N 3.000 2.750 3.250 3.342 3.302 3.374 0.124 10 0 "[ . 1]" 1
33 1 42 ILE O 1 46 ARG H 3.000 2.750 3.250 2.698 2.677 2.717 0.073 9 0 "[ . 1]" 1
34 1 42 ILE O 1 46 ARG N 3.000 2.750 3.250 3.569 3.536 3.585 0.335 2 0 "[ . 1]" 1
35 1 43 LEU O 1 47 ARG H 3.000 2.750 3.250 2.570 2.532 2.621 0.218 10 0 "[ . 1]" 1
36 1 43 LEU O 1 47 ARG N 3.000 2.750 3.250 3.449 3.353 3.511 0.261 9 0 "[ . 1]" 1
37 1 44 LEU O 1 48 PHE H 3.000 2.750 3.250 2.683 2.589 2.820 0.161 6 0 "[ . 1]" 1
38 1 44 LEU O 1 48 PHE N 3.000 2.750 3.250 3.440 3.327 3.571 0.321 10 0 "[ . 1]" 1
stop_
save_
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