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 |
|
|
406874 |
1xy5   |
6423 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xy5
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 58
_Distance_constraint_stats_list.Viol_count 69
_Distance_constraint_stats_list.Viol_total 168.639
_Distance_constraint_stats_list.Viol_max 0.909
_Distance_constraint_stats_list.Viol_rms 0.1240
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0291
_Distance_constraint_stats_list.Viol_average_violations_only 0.2444
_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 1 TYR 1.491 0.254 6 0 "[ . 1]"
1 2 CYS 2.516 0.652 9 1 "[ . +1]"
1 3 LYS 0.011 0.008 5 0 "[ . 1]"
1 4 PHE 1.926 0.629 10 1 "[ . +]"
1 6 DTR 1.461 0.361 5 0 "[ . 1]"
1 7 IAM 0.000 0.000 . 0 "[ . 1]"
1 8 THR 0.229 0.073 5 0 "[ . 1]"
1 9 PHE 0.753 0.248 5 0 "[ . 1]"
1 10 193 1.108 0.248 5 0 "[ . 1]"
1 11 SER 8.134 0.909 7 10 [******+**-]
1 12 CYS 10.585 0.909 7 10 [******+**-]
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 1 TYR HA 1 1 TYR HB2 . . 2.430 2.579 2.445 2.684 0.254 6 0 "[ . 1]" 1
2 1 1 TYR HA 1 1 TYR HB3 . . 2.710 2.479 2.395 2.614 . 0 0 "[ . 1]" 1
3 1 1 TYR HA 1 2 CYS H . . 3.170 2.395 2.188 2.862 . 0 0 "[ . 1]" 1
4 1 1 TYR HB3 1 2 CYS H . . 5.500 4.303 3.803 4.729 . 0 0 "[ . 1]" 1
5 1 1 TYR QD 1 3 LYS HA . . 7.640 6.073 4.471 7.361 . 0 0 "[ . 1]" 1
6 1 1 TYR QD 1 3 LYS QB . . 8.520 5.399 4.247 7.190 . 0 0 "[ . 1]" 1
7 1 1 TYR QD 1 3 LYS QG . . 8.520 5.602 3.510 7.145 . 0 0 "[ . 1]" 1
8 1 1 TYR QE 1 3 LYS QB . . 8.510 6.332 4.051 8.485 . 0 0 "[ . 1]" 1
9 1 1 TYR QE 1 3 LYS QG . . 8.510 6.464 4.476 8.042 . 0 0 "[ . 1]" 1
10 1 2 CYS H 1 3 LYS H . . 5.500 4.382 4.036 4.645 . 0 0 "[ . 1]" 1
11 1 2 CYS HA 1 3 LYS H . . 2.770 2.377 2.260 2.491 . 0 0 "[ . 1]" 1
12 1 2 CYS HA 1 3 LYS QB . . 5.540 4.087 3.856 4.430 . 0 0 "[ . 1]" 1
13 1 2 CYS HA 1 3 LYS QE . . 6.380 5.521 4.181 6.263 . 0 0 "[ . 1]" 1
14 1 2 CYS HA 1 3 LYS QG . . 6.380 4.839 3.441 6.011 . 0 0 "[ . 1]" 1
15 1 2 CYS HA 1 12 CYS HA . . 4.200 3.798 1.994 4.208 0.008 9 0 "[ . 1]" 1
16 1 2 CYS HA 1 12 CYS QB . . 4.450 2.217 1.980 3.581 . 0 0 "[ . 1]" 1
17 1 2 CYS HB2 1 3 LYS H . . 4.040 3.927 3.723 4.044 0.004 6 0 "[ . 1]" 1
18 1 2 CYS HB2 1 12 CYS HA . . 5.500 5.519 3.953 6.152 0.652 9 1 "[ . +1]" 1
19 1 2 CYS HB3 1 3 LYS H . . 3.920 2.831 2.529 3.252 . 0 0 "[ . 1]" 1
20 1 3 LYS H 1 3 LYS QE . . 6.380 4.635 4.278 5.149 . 0 0 "[ . 1]" 1
21 1 3 LYS H 1 3 LYS QG . . 4.670 3.642 2.505 4.359 . 0 0 "[ . 1]" 1
22 1 3 LYS H 1 12 CYS QB . . 5.160 3.264 2.538 3.955 . 0 0 "[ . 1]" 1
23 1 3 LYS HA 1 3 LYS QD . . 4.610 3.709 2.012 4.228 . 0 0 "[ . 1]" 1
24 1 3 LYS HA 1 3 LYS QE . . 6.310 4.322 3.494 4.963 . 0 0 "[ . 1]" 1
25 1 3 LYS HA 1 4 PHE H . . 2.430 2.267 2.177 2.366 . 0 0 "[ . 1]" 1
26 1 3 LYS QB 1 4 PHE H . . 4.020 3.320 2.786 4.028 0.008 5 0 "[ . 1]" 1
27 1 3 LYS QB 1 4 PHE QD . . 8.500 4.756 2.567 5.617 . 0 0 "[ . 1]" 1
28 1 3 LYS QB 1 11 SER QB . . 6.380 4.786 2.979 5.656 . 0 0 "[ . 1]" 1
29 1 3 LYS QE 1 11 SER QB . . 6.380 4.934 3.876 5.545 . 0 0 "[ . 1]" 1
30 1 3 LYS QG 1 4 PHE H . . 6.000 3.285 2.216 4.318 . 0 0 "[ . 1]" 1
31 1 4 PHE H 1 4 PHE QB . . 2.770 2.892 2.477 3.399 0.629 10 1 "[ . +]" 1
32 1 4 PHE HA 1 4 PHE QB . . 2.620 2.271 2.229 2.390 . 0 0 "[ . 1]" 1
33 1 4 PHE HA 1 9 PHE H . . 5.500 4.665 4.277 4.955 . 0 0 "[ . 1]" 1
34 1 4 PHE HA 1 9 PHE HA . . 2.930 2.715 2.222 2.936 0.006 8 0 "[ . 1]" 1
35 1 4 PHE HA 1 9 PHE HB3 . . 5.500 4.420 3.986 5.249 . 0 0 "[ . 1]" 1
36 1 6 DTR HA 1 6 DTR HB3 . . 2.710 2.793 2.497 3.071 0.361 5 0 "[ . 1]" 1
37 1 6 DTR HA 1 6 DTR HD1 . . 5.190 4.338 3.342 4.825 . 0 0 "[ . 1]" 1
38 1 6 DTR HA 1 6 DTR HE3 . . 4.450 3.018 2.027 4.491 0.041 9 0 "[ . 1]" 1
39 1 6 DTR HB3 1 6 DTR HD1 . . 3.920 3.083 2.605 3.874 . 0 0 "[ . 1]" 1
40 1 7 IAM HA 1 8 THR H . . 3.270 3.152 2.979 3.256 . 0 0 "[ . 1]" 1
41 1 8 THR H 1 9 PHE H . . 5.000 2.040 1.896 2.167 . 0 0 "[ . 1]" 1
42 1 8 THR HA 1 9 PHE H . . 3.420 3.223 3.194 3.278 . 0 0 "[ . 1]" 1
43 1 8 THR HB 1 9 PHE H . . 3.830 3.836 3.726 3.903 0.073 5 0 "[ . 1]" 1
44 1 8 THR MG 1 9 PHE H . . 4.480 4.273 4.062 4.437 . 0 0 "[ . 1]" 1
45 1 8 THR MG 1 9 PHE QD . . 8.650 6.016 5.790 6.316 . 0 0 "[ . 1]" 1
46 1 9 PHE H 1 9 PHE HB2 . . 2.930 2.583 2.434 2.717 . 0 0 "[ . 1]" 1
47 1 9 PHE H 1 9 PHE HB3 . . 2.650 2.247 2.138 2.364 . 0 0 "[ . 1]" 1
48 1 9 PHE HA 1 9 PHE HB2 . . 2.620 2.400 2.360 2.454 . 0 0 "[ . 1]" 1
49 1 9 PHE HA 1 10 193 HZ2 . . 5.440 4.712 3.503 5.688 0.248 5 0 "[ . 1]" 1
50 1 10 193 HA 1 11 SER H . . 2.960 2.631 2.392 2.963 0.003 3 0 "[ . 1]" 1
51 1 10 193 HT2 1 10 193 HZ2 . . 2.430 2.489 2.487 2.490 0.060 10 0 "[ . 1]" 1
52 1 11 SER H 1 11 SER HA . . 2.900 2.545 2.249 2.953 0.053 1 0 "[ . 1]" 1
53 1 11 SER HA 1 11 SER QB . . 2.550 2.214 2.210 2.220 . 0 0 "[ . 1]" 1
54 1 11 SER HA 1 12 CYS H . . 2.960 2.663 2.477 2.803 . 0 0 "[ . 1]" 1
55 1 11 SER HA 1 12 CYS QB . . 3.670 4.477 4.321 4.579 0.909 7 10 [******+**-] 1
56 1 11 SER QB 1 12 CYS H . . 3.830 2.156 1.969 2.387 . 0 0 "[ . 1]" 1
57 1 11 SER QB 1 12 CYS QB . . 4.510 3.698 3.411 3.991 . 0 0 "[ . 1]" 1
58 1 12 CYS H 1 12 CYS QB . . 3.550 2.594 2.164 2.926 . 0 0 "[ . 1]" 1
stop_
save_
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