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 |
|
|
586321 |
2mlj   |
19823 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mlj
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 125
_Distance_constraint_stats_list.Viol_count 1148
_Distance_constraint_stats_list.Viol_total 4437.081
_Distance_constraint_stats_list.Viol_max 1.787
_Distance_constraint_stats_list.Viol_rms 0.2249
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1578
_Distance_constraint_stats_list.Viol_average_violations_only 0.2577
_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 SER 47.463 0.778 8 15 [**-****+*******]
1 2 ILE 27.991 0.499 10 0 "[ . 1 .]"
1 3 GLY 20.445 0.493 2 0 "[ . 1 .]"
1 4 ASP 10.793 0.341 12 0 "[ . 1 .]"
1 5 SER 7.706 0.293 15 0 "[ . 1 .]"
1 6 GLY 13.970 0.671 13 15 [******-*****+**]
1 7 LEU 14.546 0.671 13 15 [******-*****+**]
1 8 ARG 9.449 0.598 15 3 "[* . 1 -+]"
1 9 GLU 33.656 0.778 8 15 [*******+-******]
1 10 SER 27.038 0.848 8 15 [******-+*******]
1 11 MET 16.736 0.605 9 15 [********+****-*]
1 12 SER 24.798 0.782 5 15 [****+********-*]
1 13 SER 23.147 0.848 8 5 "[ *.*-+*1 .]"
1 14 GLN 22.567 1.129 8 13 "[*-*****+**** *]"
1 15 THR 48.239 1.787 3 15 [**+***********-]
1 16 TYR 55.801 1.787 3 15 [*-+************]
1 17 TRP 37.724 0.563 10 4 "[ . * *+ - .]"
1 18 PRO 19.387 0.541 9 1 "[ . +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 SER CA 1 1 SER H1 . . 2.090 2.137 2.131 2.140 0.050 8 0 "[ . 1 .]" 1
2 1 1 SER CA 1 9 GLU CD . . 2.420 2.443 2.439 2.447 0.027 7 0 "[ . 1 .]" 1
3 1 1 SER CA 1 9 GLU OE1 . . 2.780 2.752 2.745 2.760 . 0 0 "[ . 1 .]" 1
4 1 1 SER H1 1 1 SER HA . . 2.680 2.925 2.902 2.960 0.280 8 0 "[ . 1 .]" 1
5 1 1 SER H1 1 1 SER QB . . 2.860 3.344 3.279 3.383 0.523 6 6 "[ -*.+* ** .]" 1
6 1 1 SER H1 1 2 ILE H . . 2.680 2.762 2.657 2.857 0.177 10 0 "[ . 1 .]" 1
7 1 1 SER H1 1 3 GLY H . . 2.860 2.635 2.600 2.708 . 0 0 "[ . 1 .]" 1
8 1 1 SER H1 1 9 GLU CD . . 2.060 2.056 2.053 2.059 . 0 0 "[ . 1 .]" 1
9 1 1 SER H1 1 9 GLU QB . . 3.240 3.994 3.976 4.018 0.778 8 15 [*****-*+*******] 1
10 1 1 SER H1 1 9 GLU QG . . 3.340 2.352 2.335 2.361 . 0 0 "[ . 1 .]" 1
11 1 1 SER H1 1 9 GLU OE1 . . 3.170 3.151 3.147 3.154 . 0 0 "[ . 1 .]" 1
12 1 1 SER H1 1 17 TRP HA . . 2.680 3.092 2.810 3.243 0.563 10 3 "[ . * + - .]" 1
13 1 1 SER HA 1 1 SER QB . . 2.400 2.224 2.214 2.240 . 0 0 "[ . 1 .]" 1
14 1 1 SER HA 1 2 ILE H . . 3.170 3.657 3.646 3.669 0.499 10 0 "[ . 1 .]" 1
15 1 1 SER QB 1 2 ILE H . . 2.550 2.885 2.836 2.934 0.384 13 0 "[ . 1 .]" 1
16 1 1 SER QB 1 2 ILE MD . . 4.010 4.192 4.149 4.230 0.220 13 0 "[ . 1 .]" 1
17 1 1 SER QB 1 17 TRP HZ3 . . 2.650 2.617 2.498 2.726 0.076 13 0 "[ . 1 .]" 1
18 1 1 SER N 1 9 GLU CD . . 1.330 1.355 1.354 1.356 0.026 7 0 "[ . 1 .]" 1
19 1 1 SER N 1 9 GLU CG . . 2.410 2.468 2.465 2.472 0.062 10 0 "[ . 1 .]" 1
20 1 1 SER N 1 9 GLU OE1 . . 2.260 2.257 2.254 2.261 0.001 9 0 "[ . 1 .]" 1
21 1 2 ILE H 1 2 ILE HA . . 2.710 2.997 2.993 3.001 0.291 5 0 "[ . 1 .]" 1
22 1 2 ILE H 1 2 ILE QG . . 2.400 2.431 2.411 2.455 0.055 2 0 "[ . 1 .]" 1
23 1 2 ILE H 1 2 ILE MG . . 3.450 3.218 3.181 3.269 . 0 0 "[ . 1 .]" 1
24 1 2 ILE H 1 3 GLY H . . 2.400 2.491 2.455 2.540 0.140 8 0 "[ . 1 .]" 1
25 1 2 ILE H 1 18 PRO HD3 . . 3.480 2.966 2.858 3.037 . 0 0 "[ . 1 .]" 1
26 1 2 ILE HA 1 2 ILE HB . . 2.400 2.537 2.521 2.549 0.149 2 0 "[ . 1 .]" 1
27 1 2 ILE HA 1 2 ILE MD . . 3.420 3.627 3.625 3.630 0.210 8 0 "[ . 1 .]" 1
28 1 2 ILE HA 1 3 GLY H . . 2.930 2.951 2.894 3.019 0.089 7 0 "[ . 1 .]" 1
29 1 3 GLY H 1 3 GLY HA2 . . 2.520 3.008 3.000 3.013 0.493 2 0 "[ . 1 .]" 1
30 1 3 GLY H 1 3 GLY HA3 . . 2.400 2.416 2.397 2.438 0.038 2 0 "[ . 1 .]" 1
31 1 3 GLY HA2 1 4 ASP H . . 2.400 2.408 2.399 2.421 0.021 9 0 "[ . 1 .]" 1
32 1 3 GLY HA3 1 4 ASP H . . 2.490 2.824 2.808 2.831 0.341 12 0 "[ . 1 .]" 1
33 1 3 GLY HA3 1 16 TYR HB2 . . 2.960 3.359 3.299 3.412 0.452 8 0 "[ . 1 .]" 1
34 1 4 ASP H 1 4 ASP HA . . 2.680 2.948 2.947 2.949 0.269 4 0 "[ . 1 .]" 1
35 1 4 ASP H 1 4 ASP QB . . 3.780 2.503 2.381 3.048 . 0 0 "[ . 1 .]" 1
36 1 4 ASP H 1 5 SER H . . 2.400 2.246 2.243 2.248 . 0 0 "[ . 1 .]" 1
37 1 4 ASP HA 1 5 SER H . . 2.990 3.099 3.097 3.103 0.113 15 0 "[ . 1 .]" 1
38 1 4 ASP HA 1 16 TYR QD . . 4.650 2.586 2.532 2.619 . 0 0 "[ . 1 .]" 1
39 1 5 SER H 1 5 SER HA . . 2.680 2.797 2.797 2.798 0.118 15 0 "[ . 1 .]" 1
40 1 5 SER H 1 16 TYR HB2 . . 2.930 2.455 2.417 2.496 . 0 0 "[ . 1 .]" 1
41 1 5 SER H 1 16 TYR HB3 . . 3.110 3.001 2.975 3.017 . 0 0 "[ . 1 .]" 1
42 1 5 SER HA 1 6 GLY H . . 2.400 2.687 2.685 2.693 0.293 15 0 "[ . 1 .]" 1
43 1 5 SER HA 1 16 TYR QD . . 5.830 5.076 5.056 5.106 . 0 0 "[ . 1 .]" 1
44 1 5 SER QB 1 6 GLY H . . 3.560 2.349 1.978 2.700 . 0 0 "[ . 1 .]" 1
45 1 6 GLY H 1 6 GLY QA . . 2.400 2.281 2.279 2.285 . 0 0 "[ . 1 .]" 1
46 1 6 GLY H 1 16 TYR QD . . 6.570 4.363 4.336 4.403 . 0 0 "[ . 1 .]" 1
47 1 6 GLY QA 1 7 LEU H . . 2.400 3.044 3.014 3.071 0.671 13 15 [******-*****+**] 1
48 1 7 LEU H 1 7 LEU HA . . 2.710 3.005 2.993 3.013 0.303 1 0 "[ . 1 .]" 1
49 1 7 LEU H 1 7 LEU QB . . 3.370 2.422 2.313 2.564 . 0 0 "[ . 1 .]" 1
50 1 7 LEU H 1 16 TYR QD . . 6.360 2.647 2.565 2.787 . 0 0 "[ . 1 .]" 1
51 1 7 LEU HA 1 8 ARG H . . 2.400 2.371 2.346 2.412 0.012 7 0 "[ . 1 .]" 1
52 1 7 LEU QB 1 8 ARG H . . 4.400 3.728 3.443 4.151 . 0 0 "[ . 1 .]" 1
53 1 7 LEU QB 1 17 TRP HD1 . . 3.440 3.418 3.266 3.807 0.367 5 0 "[ . 1 .]" 1
54 1 8 ARG H 1 8 ARG HA . . 2.680 2.823 2.781 2.880 0.200 1 0 "[ . 1 .]" 1
55 1 8 ARG H 1 8 ARG QB . . 2.490 2.527 2.478 2.622 0.132 10 0 "[ . 1 .]" 1
56 1 8 ARG H 1 8 ARG QG . . 2.930 2.652 2.306 3.528 0.598 15 3 "[* . 1 -+]" 1
57 1 8 ARG H 1 16 TYR QD . . 6.300 3.349 3.139 3.693 . 0 0 "[ . 1 .]" 1
58 1 8 ARG HA 1 8 ARG QB . . 2.460 2.435 2.383 2.469 0.009 3 0 "[ . 1 .]" 1
59 1 8 ARG HA 1 9 GLU H . . 2.400 2.450 2.416 2.492 0.092 15 0 "[ . 1 .]" 1
60 1 8 ARG HA 1 16 TYR HA . . 2.400 2.493 2.446 2.589 0.189 15 0 "[ . 1 .]" 1
61 1 8 ARG HA 1 16 TYR QD . . 5.330 2.647 2.597 2.699 . 0 0 "[ . 1 .]" 1
62 1 8 ARG QB 1 9 GLU H . . 2.990 2.699 2.634 2.734 . 0 0 "[ . 1 .]" 1
63 1 8 ARG QB 1 10 SER H . . 2.770 2.875 2.788 2.991 0.221 14 0 "[ . 1 .]" 1
64 1 8 ARG HD2 1 8 ARG HE . . 2.650 2.527 2.292 2.874 0.224 11 0 "[ . 1 .]" 1
65 1 9 GLU H 1 9 GLU HA . . 2.550 2.885 2.876 2.892 0.342 14 0 "[ . 1 .]" 1
66 1 9 GLU H 1 9 GLU QB . . 2.400 2.615 2.575 2.644 0.244 14 0 "[ . 1 .]" 1
67 1 9 GLU H 1 9 GLU QG . . 3.410 2.408 2.371 2.440 . 0 0 "[ . 1 .]" 1
68 1 9 GLU H 1 16 TYR HA . . 2.400 2.595 2.539 2.664 0.264 13 0 "[ . 1 .]" 1
69 1 9 GLU HA 1 9 GLU QB . . 2.400 2.372 2.360 2.385 . 0 0 "[ . 1 .]" 1
70 1 9 GLU HA 1 10 SER H . . 3.080 3.653 3.634 3.677 0.597 3 15 [**+*****-******] 1
71 1 9 GLU HA 1 17 TRP HD1 . . 3.700 2.941 2.858 3.006 . 0 0 "[ . 1 .]" 1
72 1 9 GLU HA 1 17 TRP HE1 . . 2.460 2.464 2.426 2.504 0.044 15 0 "[ . 1 .]" 1
73 1 9 GLU QB 1 10 SER H . . 2.740 2.518 2.426 2.596 . 0 0 "[ . 1 .]" 1
74 1 10 SER H 1 10 SER HA . . 2.590 3.004 2.989 3.017 0.427 7 0 "[ . 1 .]" 1
75 1 10 SER H 1 10 SER QB . . 2.830 3.024 2.948 3.138 0.308 13 0 "[ . 1 .]" 1
76 1 10 SER H 1 13 SER QB . . 3.330 3.749 3.437 4.178 0.848 8 5 "[ *.*-+*1 .]" 1
77 1 10 SER HA 1 11 MET H . . 2.400 2.453 2.389 2.555 0.155 9 0 "[ . 1 .]" 1
78 1 10 SER QB 1 11 MET H . . 2.490 2.522 2.413 2.623 0.133 3 0 "[ . 1 .]" 1
79 1 11 MET H 1 11 MET HA . . 2.740 2.860 2.795 2.915 0.175 9 0 "[ . 1 .]" 1
80 1 11 MET H 1 11 MET QB . . 3.470 2.504 2.393 2.763 . 0 0 "[ . 1 .]" 1
81 1 11 MET H 1 11 MET HG2 . . 3.830 2.532 2.327 3.648 . 0 0 "[ . 1 .]" 1
82 1 11 MET H 1 12 SER H . . 2.430 2.762 2.635 2.904 0.474 11 0 "[ . 1 .]" 1
83 1 11 MET HA 1 12 SER H . . 3.080 3.646 3.620 3.685 0.605 9 15 [********+****-*] 1
84 1 12 SER H 1 12 SER HA . . 2.680 2.929 2.879 2.967 0.287 6 0 "[ . 1 .]" 1
85 1 12 SER H 1 12 SER HB2 . . 2.930 2.819 2.559 3.712 0.782 5 2 "[ + - 1 .]" 1
86 1 12 SER H 1 12 SER HB3 . . 3.020 2.728 2.532 3.658 0.638 14 2 "[ . - +.]" 1
87 1 12 SER H 1 13 SER H . . 2.400 2.722 2.595 3.009 0.609 9 1 "[ . +1 .]" 1
88 1 13 SER H 1 13 SER HA . . 2.490 2.863 2.783 2.907 0.417 14 0 "[ . 1 .]" 1
89 1 13 SER H 1 13 SER QB . . 2.770 2.300 2.284 2.318 . 0 0 "[ . 1 .]" 1
90 1 13 SER HA 1 14 GLN H . . 2.400 2.580 2.406 2.736 0.336 13 0 "[ . 1 .]" 1
91 1 13 SER QB 1 15 THR H . . 2.960 3.206 2.920 3.609 0.649 9 2 "[ . -+1 .]" 1
92 1 14 GLN H 1 14 GLN HA . . 2.520 3.012 2.988 3.025 0.505 4 2 "[ - +. 1 .]" 1
93 1 14 GLN H 1 14 GLN QB . . 3.780 2.672 2.429 3.081 . 0 0 "[ . 1 .]" 1
94 1 14 GLN H 1 14 GLN QG . . 4.550 2.967 2.220 4.155 . 0 0 "[ . 1 .]" 1
95 1 14 GLN H 1 15 THR H . . 2.400 3.128 2.772 3.529 1.129 8 13 "[*******+**** -]" 1
96 1 14 GLN HA 1 15 THR H . . 2.620 2.712 2.523 2.873 0.253 10 0 "[ . 1 .]" 1
97 1 15 THR H 1 15 THR HA . . 2.590 3.012 2.987 3.022 0.432 7 0 "[ . 1 .]" 1
98 1 15 THR H 1 15 THR MG . . 3.760 2.291 2.229 2.373 . 0 0 "[ . 1 .]" 1
99 1 15 THR HA 1 15 THR MG . . 3.510 3.290 3.278 3.303 . 0 0 "[ . 1 .]" 1
100 1 15 THR HA 1 16 TYR H . . 2.400 2.580 2.522 2.660 0.260 15 0 "[ . 1 .]" 1
101 1 15 THR HB 1 16 TYR H . . 2.400 3.933 3.818 4.187 1.787 3 15 [*-+************] 1
102 1 15 THR MG 1 16 TYR H . . 4.410 3.477 3.321 3.624 . 0 0 "[ . 1 .]" 1
103 1 16 TYR H 1 16 TYR HA . . 2.800 3.006 2.998 3.017 0.217 3 0 "[ . 1 .]" 1
104 1 16 TYR H 1 16 TYR HB2 . . 2.400 2.744 2.655 2.804 0.404 1 0 "[ . 1 .]" 1
105 1 16 TYR H 1 16 TYR QD . . 5.180 2.512 2.413 2.566 . 0 0 "[ . 1 .]" 1
106 1 16 TYR HA 1 16 TYR HB2 . . 2.710 3.058 3.050 3.063 0.353 10 0 "[ . 1 .]" 1
107 1 16 TYR HA 1 16 TYR HB3 . . 2.400 2.463 2.453 2.474 0.074 10 0 "[ . 1 .]" 1
108 1 16 TYR HA 1 17 TRP H . . 2.400 2.453 2.432 2.469 0.069 14 0 "[ . 1 .]" 1
109 1 16 TYR HB3 1 17 TRP H . . 2.400 2.706 2.673 2.734 0.334 9 0 "[ . 1 .]" 1
110 1 17 TRP H 1 17 TRP HA . . 2.680 2.944 2.939 2.947 0.267 2 0 "[ . 1 .]" 1
111 1 17 TRP H 1 17 TRP QB . . 2.400 2.414 2.405 2.431 0.031 9 0 "[ . 1 .]" 1
112 1 17 TRP H 1 17 TRP HD1 . . 2.830 3.220 3.155 3.281 0.451 8 0 "[ . 1 .]" 1
113 1 17 TRP HA 1 17 TRP HE3 . . 2.400 2.608 2.510 2.691 0.291 3 0 "[ . 1 .]" 1
114 1 17 TRP HA 1 18 PRO HD2 . . 2.400 2.558 2.539 2.574 0.174 2 0 "[ . 1 .]" 1
115 1 17 TRP HA 1 18 PRO HD3 . . 2.400 2.473 2.453 2.489 0.089 13 0 "[ . 1 .]" 1
116 1 17 TRP QB 1 17 TRP HD1 . . 2.400 2.560 2.547 2.574 0.174 9 0 "[ . 1 .]" 1
117 1 17 TRP QB 1 17 TRP HE3 . . 2.930 2.908 2.853 2.958 0.028 14 0 "[ . 1 .]" 1
118 1 17 TRP QB 1 18 PRO HD2 . . 2.400 2.328 2.303 2.366 . 0 0 "[ . 1 .]" 1
119 1 17 TRP HE3 1 18 PRO HD2 . . 2.400 2.363 2.337 2.389 . 0 0 "[ . 1 .]" 1
120 1 17 TRP HE3 1 18 PRO HD3 . . 2.650 3.043 2.927 3.191 0.541 9 1 "[ . +1 .]" 1
121 1 18 PRO HA 1 18 PRO HB2 . . 2.550 2.749 2.742 2.759 0.209 6 0 "[ . 1 .]" 1
122 1 18 PRO HA 1 18 PRO HB3 . . 2.490 2.410 2.394 2.420 . 0 0 "[ . 1 .]" 1
123 1 18 PRO HB3 1 18 PRO HD3 . . 2.460 2.820 2.809 2.849 0.389 6 0 "[ . 1 .]" 1
124 1 18 PRO HD2 1 18 PRO HG3 . . 2.680 2.734 2.727 2.740 0.060 7 0 "[ . 1 .]" 1
125 1 18 PRO HD3 1 18 PRO HG3 . . 2.400 2.455 2.449 2.466 0.066 15 0 "[ . 1 .]" 1
stop_
save_
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