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 |
|
|
554752 |
2lx6   |
18661 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lx6
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 107
_Distance_constraint_stats_list.Viol_count 590
_Distance_constraint_stats_list.Viol_total 4906.966
_Distance_constraint_stats_list.Viol_max 2.092
_Distance_constraint_stats_list.Viol_rms 0.4170
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2038
_Distance_constraint_stats_list.Viol_average_violations_only 0.5545
_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 GLY 6.685 0.388 7 0 "[ . 1 .]"
1 2 ALA 12.834 1.050 7 15 [******+-*******]
1 3 PHE 22.292 0.824 11 15 [****-*****+****]
1 4 VAL 7.333 0.450 7 0 "[ . 1 .]"
1 5 GLY 38.133 2.092 6 15 [*****+*****-***]
1 6 GLN 40.114 1.038 12 15 [*******-***+***]
1 7 PRO 4.806 0.350 5 0 "[ . 1 .]"
1 8 GLU 40.397 1.202 14 15 [******-******+*]
1 9 ALA 33.350 1.202 14 15 [*************+-]
1 10 VAL 44.208 1.347 7 15 [******+-*******]
1 11 ASN 23.997 1.051 7 15 [******+-*******]
1 12 PRO 5.598 0.362 7 0 "[ . 1 .]"
1 13 LEU 24.500 1.347 7 15 [******+***-****]
1 14 GLY 19.784 1.051 7 15 [******+-*******]
1 15 ARG 86.745 2.092 6 15 [****-+*********]
1 16 GLU 70.786 1.853 7 15 [******+-*******]
1 17 ILE 78.287 1.791 8 15 [******-+*******]
1 18 GLN 27.197 1.218 2 15 [*+*****-*******]
1 19 GLY 0.000 0.000 . 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 1 GLY CA 1 1 GLY H1 . . 2.090 2.144 2.139 2.147 0.057 15 0 "[ . 1 .]" 1
2 1 1 GLY CA 1 8 GLU CD . . 2.420 2.453 2.451 2.456 0.036 5 0 "[ . 1 .]" 1
3 1 1 GLY CA 1 8 GLU OE1 . . 2.780 2.780 2.777 2.784 0.004 5 0 "[ . 1 .]" 1
4 1 1 GLY H1 1 1 GLY HA3 . . 3.000 2.957 2.945 2.966 . 0 0 "[ . 1 .]" 1
5 1 1 GLY H1 1 2 ALA H . . 2.500 2.281 2.257 2.318 . 0 0 "[ . 1 .]" 1
6 1 1 GLY H1 1 8 GLU CD . . 2.060 2.037 2.033 2.044 . 0 0 "[ . 1 .]" 1
7 1 1 GLY H1 1 8 GLU HG2 . . 2.500 2.777 2.704 2.888 0.388 7 0 "[ . 1 .]" 1
8 1 1 GLY H1 1 8 GLU HG3 . . 2.500 2.449 2.400 2.485 . 0 0 "[ . 1 .]" 1
9 1 1 GLY H1 1 8 GLU OE1 . . 3.170 3.141 3.139 3.147 . 0 0 "[ . 1 .]" 1
10 1 1 GLY H1 1 16 GLU QB . . 3.000 2.956 2.907 3.035 0.035 7 0 "[ . 1 .]" 1
11 1 1 GLY N 1 8 GLU CD . . 1.330 1.356 1.355 1.357 0.027 2 0 "[ . 1 .]" 1
12 1 1 GLY N 1 8 GLU CG . . 2.410 2.458 2.453 2.462 0.052 7 0 "[ . 1 .]" 1
13 1 1 GLY N 1 8 GLU OE1 . . 2.260 2.265 2.263 2.266 0.006 10 0 "[ . 1 .]" 1
14 1 2 ALA H 1 2 ALA HA . . 3.080 2.941 2.903 2.960 . 0 0 "[ . 1 .]" 1
15 1 2 ALA H 1 15 ARG H . . 2.500 2.213 2.199 2.231 . 0 0 "[ . 1 .]" 1
16 1 2 ALA H 1 16 GLU QB . . 3.500 4.350 4.248 4.550 1.050 7 15 [******+-*******] 1
17 1 2 ALA HA 1 3 PHE H . . 2.900 2.810 2.735 2.987 0.087 8 0 "[ . 1 .]" 1
18 1 3 PHE H 1 3 PHE HA . . 3.000 2.849 2.815 2.904 . 0 0 "[ . 1 .]" 1
19 1 3 PHE H 1 3 PHE QB . . 3.000 2.600 2.564 2.611 . 0 0 "[ . 1 .]" 1
20 1 3 PHE H 1 4 VAL H . . 2.500 2.858 2.664 2.950 0.450 7 0 "[ . 1 .]" 1
21 1 3 PHE HA 1 4 VAL H . . 3.500 3.631 3.621 3.649 0.149 7 0 "[ . 1 .]" 1
22 1 3 PHE HA 1 15 ARG H . . 4.500 5.223 5.099 5.324 0.824 11 15 [******-***+****] 1
23 1 3 PHE HA 1 15 ARG HE . . 3.000 3.268 2.989 3.664 0.664 7 4 "[** - + 1 .]" 1
24 1 4 VAL H 1 4 VAL HB . . 3.500 3.412 3.385 3.430 . 0 0 "[ . 1 .]" 1
25 1 4 VAL H 1 15 ARG QB . . 3.500 3.338 3.221 3.451 . 0 0 "[ . 1 .]" 1
26 1 4 VAL HA 1 4 VAL HB . . 3.000 2.470 2.458 2.477 . 0 0 "[ . 1 .]" 1
27 1 4 VAL HA 1 15 ARG QB . . 3.500 2.340 2.310 2.368 . 0 0 "[ . 1 .]" 1
28 1 4 VAL QG 1 5 GLY H . . 3.800 2.274 2.255 2.320 . 0 0 "[ . 1 .]" 1
29 1 5 GLY H 1 5 GLY HA3 . . 2.500 2.978 2.975 2.982 0.482 5 0 "[ . 1 .]" 1
30 1 5 GLY H 1 15 ARG QD . . 3.500 5.564 5.533 5.592 2.092 6 15 [*****+*****-***] 1
31 1 5 GLY HA3 1 6 GLN H . . 2.800 2.354 2.347 2.361 . 0 0 "[ . 1 .]" 1
32 1 6 GLN H 1 6 GLN HA . . 3.000 2.942 2.933 2.953 . 0 0 "[ . 1 .]" 1
33 1 6 GLN H 1 6 GLN QB . . 2.500 3.176 3.132 3.206 0.706 15 15 [*******-******+] 1
34 1 6 GLN H 1 6 GLN QG . . 3.500 2.520 2.468 2.585 . 0 0 "[ . 1 .]" 1
35 1 6 GLN H 1 16 GLU H . . 3.000 2.722 2.690 2.765 . 0 0 "[ . 1 .]" 1
36 1 6 GLN H 1 17 ILE HA . . 3.000 3.902 3.749 4.038 1.038 12 15 [******-****+***] 1
37 1 6 GLN HA 1 6 GLN QB . . 2.800 2.246 2.237 2.252 . 0 0 "[ . 1 .]" 1
38 1 6 GLN HA 1 6 GLN QG . . 2.800 3.575 3.536 3.612 0.812 5 15 [****+*****-****] 1
39 1 6 GLN HA 1 7 PRO HD2 . . 2.800 2.615 2.567 2.650 . 0 0 "[ . 1 .]" 1
40 1 6 GLN HA 1 7 PRO HD3 . . 2.500 2.820 2.792 2.850 0.350 5 0 "[ . 1 .]" 1
41 1 6 GLN QB 1 6 GLN QG . . 2.400 2.025 2.014 2.036 . 0 0 "[ . 1 .]" 1
42 1 7 PRO HA 1 8 GLU H . . 2.500 2.336 2.327 2.342 . 0 0 "[ . 1 .]" 1
43 1 7 PRO HB3 1 12 PRO HA . . 3.200 2.388 2.371 2.404 . 0 0 "[ . 1 .]" 1
44 1 8 GLU H 1 8 GLU HB2 . . 2.500 2.464 2.460 2.467 . 0 0 "[ . 1 .]" 1
45 1 8 GLU H 1 15 ARG HA . . 3.000 4.052 3.927 4.176 1.176 8 15 [******-+*******] 1
46 1 8 GLU HA 1 8 GLU HB3 . . 2.800 2.552 2.543 2.567 . 0 0 "[ . 1 .]" 1
47 1 8 GLU HA 1 8 GLU HG2 . . 3.300 2.529 2.502 2.563 . 0 0 "[ . 1 .]" 1
48 1 8 GLU HA 1 8 GLU HG3 . . 2.800 2.854 2.830 2.870 0.070 15 0 "[ . 1 .]" 1
49 1 8 GLU HA 1 9 ALA H . . 2.500 3.699 3.694 3.702 1.202 14 15 [******-******+*] 1
50 1 8 GLU HB2 1 9 ALA H . . 5.000 2.493 2.478 2.516 . 0 0 "[ . 1 .]" 1
51 1 8 GLU HB3 1 9 ALA H . . 3.500 3.415 3.391 3.434 . 0 0 "[ . 1 .]" 1
52 1 9 ALA H 1 9 ALA HA . . 2.800 2.959 2.955 2.966 0.166 8 0 "[ . 1 .]" 1
53 1 9 ALA H 1 9 ALA MB . . 3.000 2.355 2.349 2.362 . 0 0 "[ . 1 .]" 1
54 1 9 ALA H 1 10 VAL H . . 3.000 2.591 2.581 2.598 . 0 0 "[ . 1 .]" 1
55 1 9 ALA HA 1 10 VAL H . . 2.800 3.666 3.663 3.670 0.870 8 15 [*******+******-] 1
56 1 9 ALA MB 1 10 VAL H . . 3.800 2.333 2.326 2.335 . 0 0 "[ . 1 .]" 1
57 1 10 VAL H 1 10 VAL HA . . 3.000 2.810 2.805 2.819 . 0 0 "[ . 1 .]" 1
58 1 10 VAL H 1 10 VAL HB . . 3.200 3.762 3.752 3.770 0.570 15 15 [*******-******+] 1
59 1 10 VAL H 1 10 VAL MG1 . . 3.800 2.877 2.860 2.888 . 0 0 "[ . 1 .]" 1
60 1 10 VAL H 1 11 ASN H . . 2.500 2.351 2.342 2.357 . 0 0 "[ . 1 .]" 1
61 1 10 VAL H 1 13 LEU HG . . 3.500 4.828 4.806 4.847 1.347 7 15 [******+***-****] 1
62 1 10 VAL HA 1 10 VAL HB . . 3.000 2.411 2.408 2.416 . 0 0 "[ . 1 .]" 1
63 1 10 VAL HA 1 11 ASN H . . 3.500 3.692 3.691 3.693 0.193 14 0 "[ . 1 .]" 1
64 1 11 ASN H 1 11 ASN QB . . 3.000 2.274 2.267 2.277 . 0 0 "[ . 1 .]" 1
65 1 11 ASN H 1 13 LEU HG . . 3.800 4.106 4.061 4.135 0.335 10 0 "[ . 1 .]" 1
66 1 11 ASN HA 1 12 PRO HD2 . . 2.500 2.434 2.422 2.442 . 0 0 "[ . 1 .]" 1
67 1 11 ASN HA 1 12 PRO HD3 . . 2.500 2.582 2.574 2.589 0.089 7 0 "[ . 1 .]" 1
68 1 11 ASN QB 1 11 ASN QD . . 3.000 2.455 2.452 2.459 . 0 0 "[ . 1 .]" 1
69 1 11 ASN QB 1 14 GLY H . . 4.800 5.821 5.751 5.851 1.051 7 15 [******+-*******] 1
70 1 12 PRO HA 1 14 GLY H . . 3.600 3.892 3.841 3.962 0.362 7 0 "[ . 1 .]" 1
71 1 13 LEU H 1 13 LEU QB . . 2.800 2.539 2.533 2.548 . 0 0 "[ . 1 .]" 1
72 1 13 LEU H 1 13 LEU HG . . 3.640 2.534 2.522 2.544 . 0 0 "[ . 1 .]" 1
73 1 13 LEU H 1 14 GLY H . . 2.500 2.416 2.400 2.422 . 0 0 "[ . 1 .]" 1
74 1 13 LEU HA 1 13 LEU MD2 . . 3.200 2.260 2.253 2.264 . 0 0 "[ . 1 .]" 1
75 1 13 LEU QB 1 14 GLY H . . 3.760 2.347 2.337 2.354 . 0 0 "[ . 1 .]" 1
76 1 14 GLY H 1 14 GLY QA . . 2.500 2.309 2.292 2.316 . 0 0 "[ . 1 .]" 1
77 1 14 GLY QA 1 15 ARG H . . 2.500 2.297 2.286 2.303 . 0 0 "[ . 1 .]" 1
78 1 14 GLY QA 1 15 ARG HE . . 4.200 4.094 3.813 4.247 0.047 8 0 "[ . 1 .]" 1
79 1 15 ARG H 1 15 ARG QB . . 2.800 2.664 2.580 2.713 . 0 0 "[ . 1 .]" 1
80 1 15 ARG H 1 16 GLU QB . . 3.500 5.169 4.993 5.353 1.853 7 15 [******+-*******] 1
81 1 15 ARG HA 1 16 GLU H . . 2.500 2.418 2.395 2.466 . 0 0 "[ . 1 .]" 1
82 1 15 ARG QB 1 16 GLU H . . 4.000 3.861 3.820 3.920 . 0 0 "[ . 1 .]" 1
83 1 15 ARG QD 1 15 ARG HG2 . . 2.800 2.440 2.409 2.461 . 0 0 "[ . 1 .]" 1
84 1 16 GLU H 1 16 GLU QG . . 3.500 3.493 3.456 3.540 0.040 12 0 "[ . 1 .]" 1
85 1 16 GLU H 1 17 ILE MG . . 3.500 5.205 5.146 5.291 1.791 8 15 [*******+******-] 1
86 1 16 GLU H 1 18 GLN QE . . 4.000 4.242 4.129 4.346 0.346 1 0 "[ . 1 .]" 1
87 1 16 GLU HA 1 16 GLU QB . . 2.800 2.512 2.502 2.522 . 0 0 "[ . 1 .]" 1
88 1 16 GLU HA 1 16 GLU QG . . 3.800 2.410 2.397 2.416 . 0 0 "[ . 1 .]" 1
89 1 16 GLU HA 1 17 ILE H . . 2.500 2.359 2.331 2.397 . 0 0 "[ . 1 .]" 1
90 1 16 GLU QB 1 17 ILE H . . 3.200 2.903 2.672 3.191 . 0 0 "[ . 1 .]" 1
91 1 16 GLU QG 1 17 ILE H . . 3.500 3.739 3.588 3.925 0.425 8 0 "[ . 1 .]" 1
92 1 17 ILE H 1 17 ILE HB . . 2.800 3.789 3.764 3.821 1.021 1 15 [+******-*******] 1
93 1 17 ILE HA 1 17 ILE HG13 . . 3.500 3.767 3.762 3.776 0.276 8 0 "[ . 1 .]" 1
94 1 17 ILE HA 1 17 ILE MG . . 3.200 2.314 2.284 2.348 . 0 0 "[ . 1 .]" 1
95 1 17 ILE HA 1 18 GLN H . . 2.500 2.347 2.325 2.370 . 0 0 "[ . 1 .]" 1
96 1 17 ILE HB 1 18 GLN HA . . 3.500 4.593 4.454 4.718 1.218 2 15 [*+*****-*******] 1
97 1 17 ILE MG 1 18 GLN H . . 4.000 3.983 3.876 4.076 0.076 7 0 "[ . 1 .]" 1
98 1 18 GLN H 1 18 GLN HB2 . . 3.200 2.846 2.832 2.854 . 0 0 "[ . 1 .]" 1
99 1 18 GLN H 1 18 GLN HB3 . . 3.500 3.922 3.917 3.926 0.426 6 0 "[ . 1 .]" 1
100 1 18 GLN H 1 18 GLN QG . . 4.000 3.149 3.090 3.206 . 0 0 "[ . 1 .]" 1
101 1 18 GLN HA 1 18 GLN HB3 . . 2.800 2.513 2.497 2.532 . 0 0 "[ . 1 .]" 1
102 1 18 GLN HA 1 18 GLN QG . . 3.500 2.495 2.486 2.512 . 0 0 "[ . 1 .]" 1
103 1 18 GLN HA 1 19 GLY H . . 2.800 2.499 2.495 2.505 . 0 0 "[ . 1 .]" 1
104 1 18 GLN HB3 1 18 GLN QE . . 3.500 3.520 3.435 3.610 0.110 8 0 "[ . 1 .]" 1
105 1 18 GLN HB3 1 19 GLY H . . 3.760 2.574 2.568 2.583 . 0 0 "[ . 1 .]" 1
106 1 19 GLY H 1 19 GLY HA2 . . 3.000 2.918 2.887 2.950 . 0 0 "[ . 1 .]" 1
107 1 19 GLY H 1 19 GLY HA3 . . 3.000 2.351 2.342 2.358 . 0 0 "[ . 1 .]" 1
stop_
save_
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