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 |
|
|
577951 |
2mmt   |
19865 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mmt
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 114
_Distance_constraint_stats_list.Viol_count 718
_Distance_constraint_stats_list.Viol_total 2939.396
_Distance_constraint_stats_list.Viol_max 1.493
_Distance_constraint_stats_list.Viol_rms 0.2245
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1146
_Distance_constraint_stats_list.Viol_average_violations_only 0.2729
_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 7.296 0.494 11 0 "[ . 1 .]"
1 2 GLY 37.652 1.493 4 15 [***+**-********]
1 3 ALA 7.004 0.506 14 2 "[ . 1 - +.]"
1 4 GLY 12.404 0.506 14 2 "[ . 1 - +.]"
1 5 HIS 8.477 0.425 2 0 "[ . 1 .]"
1 6 VAL 16.833 0.822 7 15 [*-****+********]
1 7 PRO 14.056 0.822 7 15 [*-****+********]
1 8 GLU 24.872 0.904 7 15 [****-*+********]
1 9 TYR 27.473 0.904 7 15 [****-*+********]
1 10 PHE 14.647 0.596 1 6 "[+***. 1* -.]"
1 11 VAL 3.584 0.244 10 0 "[ . 1 .]"
1 12 ARG 18.868 0.589 5 15 [**-*+**********]
1 13 GLY 13.213 0.589 5 15 [**-*+**********]
1 14 ASP 15.957 0.554 11 15 [*******-**+****]
1 15 PHE 19.025 0.554 11 15 [*******-**+****]
1 16 PRO 11.438 0.596 1 6 "[+***. 1* -.]"
1 17 ILE 3.109 0.293 7 0 "[ . 1 .]"
1 18 SER 23.158 0.900 2 15 [*+**-**********]
1 19 PHE 41.647 1.493 4 15 [-**+***********]
1 20 TYR 17.558 0.469 5 0 "[ . 1 .]"
1 21 GLY 9.165 0.469 5 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 2.121 2.116 2.126 0.036 14 0 "[ . 1 .]" 1
2 1 1 GLY CA 1 8 GLU CD . . 2.420 2.455 2.449 2.459 0.039 7 0 "[ . 1 .]" 1
3 1 1 GLY CA 1 8 GLU OE1 . . 2.780 2.790 2.774 2.798 0.018 5 0 "[ . 1 .]" 1
4 1 1 GLY H1 1 1 GLY HA2 . . 2.680 2.480 2.421 2.633 . 0 0 "[ . 1 .]" 1
5 1 1 GLY H1 1 1 GLY HA3 . . 2.990 3.021 2.986 3.036 0.046 7 0 "[ . 1 .]" 1
6 1 1 GLY H1 1 2 GLY H . . 2.830 3.116 2.766 3.324 0.494 11 0 "[ . 1 .]" 1
7 1 1 GLY H1 1 8 GLU CD . . 2.060 2.060 2.054 2.063 0.003 8 0 "[ . 1 .]" 1
8 1 1 GLY H1 1 8 GLU QB . . 3.520 2.878 2.675 3.407 . 0 0 "[ . 1 .]" 1
9 1 1 GLY H1 1 8 GLU QG . . 2.800 2.403 2.305 2.458 . 0 0 "[ . 1 .]" 1
10 1 1 GLY H1 1 8 GLU OE1 . . 3.170 3.160 3.154 3.163 . 0 0 "[ . 1 .]" 1
11 1 1 GLY H1 1 18 SER QB . . 3.700 2.674 2.578 2.869 . 0 0 "[ . 1 .]" 1
12 1 1 GLY HA2 1 2 GLY H . . 3.830 3.676 3.665 3.682 . 0 0 "[ . 1 .]" 1
13 1 1 GLY N 1 8 GLU CD . . 1.330 1.354 1.353 1.356 0.026 11 0 "[ . 1 .]" 1
14 1 1 GLY N 1 8 GLU CG . . 2.410 2.468 2.461 2.477 0.067 15 0 "[ . 1 .]" 1
15 1 1 GLY N 1 8 GLU OE1 . . 2.260 2.266 2.261 2.269 0.009 5 0 "[ . 1 .]" 1
16 1 2 GLY H 1 2 GLY HA2 . . 2.860 2.918 2.900 2.934 0.074 8 0 "[ . 1 .]" 1
17 1 2 GLY H 1 2 GLY HA3 . . 2.900 2.329 2.324 2.342 . 0 0 "[ . 1 .]" 1
18 1 2 GLY H 1 18 SER QB . . 3.640 4.392 4.291 4.540 0.900 2 15 [*+****-********] 1
19 1 2 GLY H 1 19 PHE H . . 2.710 4.120 4.043 4.203 1.493 4 15 [-**+***********] 1
20 1 2 GLY HA2 1 3 ALA H . . 3.200 2.877 2.832 2.950 . 0 0 "[ . 1 .]" 1
21 1 2 GLY HA3 1 3 ALA H . . 2.530 2.450 2.425 2.476 . 0 0 "[ . 1 .]" 1
22 1 3 ALA H 1 3 ALA HA . . 3.080 3.021 3.012 3.028 . 0 0 "[ . 1 .]" 1
23 1 3 ALA HA 1 4 GLY H . . 2.430 2.897 2.869 2.936 0.506 14 2 "[ . 1 - +.]" 1
24 1 3 ALA MB 1 4 GLY H . . 4.410 3.808 3.801 3.822 . 0 0 "[ . 1 .]" 1
25 1 4 GLY H 1 4 GLY QA . . 2.740 2.236 2.229 2.249 . 0 0 "[ . 1 .]" 1
26 1 4 GLY H 1 19 PHE QB . . 2.860 2.366 2.355 2.386 . 0 0 "[ . 1 .]" 1
27 1 4 GLY QA 1 5 HIS H . . 2.400 2.216 2.210 2.221 . 0 0 "[ . 1 .]" 1
28 1 4 GLY QA 1 19 PHE QB . . 2.770 3.130 2.987 3.185 0.415 5 0 "[ . 1 .]" 1
29 1 5 HIS H 1 5 HIS HA . . 2.800 2.941 2.940 2.942 0.142 11 0 "[ . 1 .]" 1
30 1 5 HIS H 1 5 HIS HB2 . . 2.550 2.404 2.401 2.406 . 0 0 "[ . 1 .]" 1
31 1 5 HIS H 1 5 HIS HB3 . . 3.210 3.634 3.632 3.635 0.425 2 0 "[ . 1 .]" 1
32 1 5 HIS HA 1 5 HIS HD2 . . 4.880 3.012 2.211 3.834 . 0 0 "[ . 1 .]" 1
33 1 6 VAL H 1 6 VAL HB . . 2.680 2.458 2.450 2.467 . 0 0 "[ . 1 .]" 1
34 1 6 VAL H 1 19 PHE QB . . 2.830 3.015 2.893 3.137 0.307 5 0 "[ . 1 .]" 1
35 1 6 VAL H 1 20 TYR H . . 2.680 2.589 2.560 2.627 . 0 0 "[ . 1 .]" 1
36 1 6 VAL H 1 20 TYR QB . . 4.420 2.866 2.792 2.938 . 0 0 "[ . 1 .]" 1
37 1 6 VAL HA 1 7 PRO HD2 . . 2.620 2.377 2.365 2.385 . 0 0 "[ . 1 .]" 1
38 1 6 VAL HA 1 7 PRO HD3 . . 2.400 2.547 2.531 2.566 0.166 11 0 "[ . 1 .]" 1
39 1 6 VAL HB 1 20 TYR H . . 4.320 3.698 3.650 3.764 . 0 0 "[ . 1 .]" 1
40 1 6 VAL QG 1 7 PRO QB . . 3.510 4.300 4.287 4.332 0.822 7 15 [*-****+********] 1
41 1 7 PRO HA 1 8 GLU H . . 2.400 2.350 2.339 2.371 . 0 0 "[ . 1 .]" 1
42 1 7 PRO HA 1 19 PHE HA . . 2.430 2.217 2.206 2.232 . 0 0 "[ . 1 .]" 1
43 1 7 PRO HA 1 19 PHE QD . . 4.300 2.496 2.456 2.555 . 0 0 "[ . 1 .]" 1
44 1 7 PRO HA 1 20 TYR H . . 4.300 3.957 3.860 4.027 . 0 0 "[ . 1 .]" 1
45 1 7 PRO HG2 1 10 PHE QE . . 3.510 3.127 3.085 3.161 . 0 0 "[ . 1 .]" 1
46 1 8 GLU H 1 8 GLU QB . . 2.830 2.394 2.381 2.404 . 0 0 "[ . 1 .]" 1
47 1 8 GLU H 1 8 GLU QG . . 2.930 2.556 2.533 2.631 . 0 0 "[ . 1 .]" 1
48 1 8 GLU H 1 9 TYR H . . 3.000 2.441 2.422 2.472 . 0 0 "[ . 1 .]" 1
49 1 8 GLU H 1 19 PHE HA . . 2.490 2.838 2.602 2.956 0.466 5 0 "[ . 1 .]" 1
50 1 8 GLU HA 1 8 GLU QB . . 2.590 2.433 2.426 2.442 . 0 0 "[ . 1 .]" 1
51 1 8 GLU HA 1 8 GLU QG . . 2.650 2.388 2.370 2.416 . 0 0 "[ . 1 .]" 1
52 1 8 GLU HA 1 9 TYR H . . 2.770 3.666 3.657 3.674 0.904 7 15 [****-*+********] 1
53 1 8 GLU HA 1 20 TYR QD . . 3.920 2.808 2.715 2.908 . 0 0 "[ . 1 .]" 1
54 1 8 GLU HA 1 20 TYR QE . . 4.300 3.580 3.327 3.782 . 0 0 "[ . 1 .]" 1
55 1 8 GLU QB 1 20 TYR QD . . 3.860 4.141 4.076 4.212 0.352 10 0 "[ . 1 .]" 1
56 1 8 GLU QG 1 19 PHE HA . . 3.080 2.847 2.638 3.026 . 0 0 "[ . 1 .]" 1
57 1 8 GLU QG 1 20 TYR QD . . 3.990 2.417 2.387 2.453 . 0 0 "[ . 1 .]" 1
58 1 9 TYR H 1 9 TYR HB2 . . 3.600 3.846 3.825 3.864 0.264 5 0 "[ . 1 .]" 1
59 1 9 TYR H 1 9 TYR HB3 . . 3.200 3.395 3.355 3.431 0.231 11 0 "[ . 1 .]" 1
60 1 9 TYR HA 1 10 PHE H . . 2.400 2.572 2.509 2.602 0.202 5 0 "[ . 1 .]" 1
61 1 9 TYR HB3 1 10 PHE H . . 3.450 3.774 3.739 3.807 0.357 7 0 "[ . 1 .]" 1
62 1 10 PHE H 1 10 PHE HA . . 2.990 3.001 2.993 3.007 0.017 2 0 "[ . 1 .]" 1
63 1 10 PHE H 1 10 PHE HB2 . . 3.000 2.655 2.604 2.682 . 0 0 "[ . 1 .]" 1
64 1 10 PHE H 1 10 PHE HB3 . . 3.800 3.802 3.773 3.815 0.015 4 0 "[ . 1 .]" 1
65 1 10 PHE HA 1 11 VAL H . . 2.400 2.263 2.246 2.293 . 0 0 "[ . 1 .]" 1
66 1 10 PHE HA 1 16 PRO HA . . 3.200 3.663 3.581 3.796 0.596 1 6 "[+***. 1* -.]" 1
67 1 10 PHE HE2 1 16 PRO HG3 . . 3.500 3.086 2.841 3.509 0.009 4 0 "[ . 1 .]" 1
68 1 11 VAL H 1 11 VAL HB . . 3.320 2.644 2.642 2.646 . 0 0 "[ . 1 .]" 1
69 1 11 VAL HA 1 12 ARG H . . 2.600 2.416 2.413 2.418 . 0 0 "[ . 1 .]" 1
70 1 11 VAL HB 1 12 ARG H . . 3.200 3.439 3.433 3.444 0.244 10 0 "[ . 1 .]" 1
71 1 12 ARG H 1 12 ARG HA . . 2.800 2.870 2.868 2.871 0.071 10 0 "[ . 1 .]" 1
72 1 12 ARG H 1 12 ARG HB2 . . 2.960 2.415 2.316 2.626 . 0 0 "[ . 1 .]" 1
73 1 12 ARG H 1 12 ARG HB3 . . 3.210 3.591 3.566 3.611 0.401 12 0 "[ . 1 .]" 1
74 1 12 ARG H 1 12 ARG HG2 . . 4.630 3.667 3.313 3.806 . 0 0 "[ . 1 .]" 1
75 1 12 ARG H 1 12 ARG HG3 . . 3.920 2.433 2.024 2.646 . 0 0 "[ . 1 .]" 1
76 1 12 ARG HA 1 12 ARG HB2 . . 3.020 3.020 3.012 3.024 0.004 12 0 "[ . 1 .]" 1
77 1 12 ARG HA 1 13 GLY H . . 2.400 2.967 2.930 2.989 0.589 5 15 [**-*+**********] 1
78 1 13 GLY H 1 13 GLY HA2 . . 3.000 2.943 2.942 2.944 . 0 0 "[ . 1 .]" 1
79 1 13 GLY HA2 1 14 ASP H . . 2.990 3.304 3.300 3.307 0.317 11 0 "[ . 1 .]" 1
80 1 13 GLY HA3 1 14 ASP H . . 2.590 2.139 2.139 2.140 . 0 0 "[ . 1 .]" 1
81 1 14 ASP H 1 14 ASP HA . . 2.930 2.948 2.947 2.949 0.019 12 0 "[ . 1 .]" 1
82 1 14 ASP H 1 14 ASP HB2 . . 3.800 3.083 3.067 3.104 . 0 0 "[ . 1 .]" 1
83 1 14 ASP H 1 14 ASP HB3 . . 3.000 2.559 2.545 2.570 . 0 0 "[ . 1 .]" 1
84 1 14 ASP HA 1 14 ASP HB2 . . 2.550 2.427 2.417 2.435 . 0 0 "[ . 1 .]" 1
85 1 14 ASP HA 1 15 PHE H . . 3.000 3.552 3.550 3.554 0.554 11 15 [*******-**+****] 1
86 1 14 ASP HB2 1 15 PHE H . . 3.330 3.510 3.504 3.519 0.189 9 0 "[ . 1 .]" 1
87 1 14 ASP HB3 1 15 PHE H . . 3.600 1.955 1.946 1.971 . 0 0 "[ . 1 .]" 1
88 1 15 PHE H 1 15 PHE HA . . 3.050 2.946 2.945 2.947 . 0 0 "[ . 1 .]" 1
89 1 15 PHE H 1 15 PHE HB2 . . 2.520 2.453 2.436 2.481 . 0 0 "[ . 1 .]" 1
90 1 15 PHE H 1 15 PHE HB3 . . 3.210 3.655 3.646 3.669 0.459 11 0 "[ . 1 .]" 1
91 1 15 PHE HA 1 16 PRO HD2 . . 2.460 2.552 2.534 2.609 0.149 6 0 "[ . 1 .]" 1
92 1 15 PHE HA 1 16 PRO HD3 . . 2.400 2.366 2.354 2.379 . 0 0 "[ . 1 .]" 1
93 1 16 PRO HA 1 17 ILE H . . 2.400 2.607 2.565 2.693 0.293 7 0 "[ . 1 .]" 1
94 1 16 PRO HB2 1 17 ILE H . . 3.790 2.546 2.465 2.630 . 0 0 "[ . 1 .]" 1
95 1 16 PRO HG2 1 17 ILE H . . 4.440 4.191 4.102 4.276 . 0 0 "[ . 1 .]" 1
96 1 17 ILE H 1 17 ILE HB . . 2.830 2.535 2.484 2.665 . 0 0 "[ . 1 .]" 1
97 1 17 ILE H 1 18 SER H . . 2.620 2.504 2.443 2.554 . 0 0 "[ . 1 .]" 1
98 1 18 SER H 1 18 SER HA . . 2.400 2.997 2.966 3.013 0.613 12 15 [****-******+***] 1
99 1 18 SER H 1 18 SER QB . . 2.830 2.693 2.539 2.766 . 0 0 "[ . 1 .]" 1
100 1 18 SER HA 1 18 SER QB . . 2.490 2.213 2.195 2.229 . 0 0 "[ . 1 .]" 1
101 1 18 SER HA 1 19 PHE H . . 2.430 2.625 2.592 2.660 0.230 2 0 "[ . 1 .]" 1
102 1 18 SER HA 1 19 PHE QD . . 3.580 3.239 3.053 3.504 . 0 0 "[ . 1 .]" 1
103 1 18 SER QB 1 19 PHE H . . 2.430 2.397 2.379 2.416 . 0 0 "[ . 1 .]" 1
104 1 19 PHE H 1 19 PHE QB . . 2.770 2.802 2.730 3.011 0.241 7 0 "[ . 1 .]" 1
105 1 19 PHE HA 1 19 PHE QB . . 2.400 2.358 2.320 2.371 . 0 0 "[ . 1 .]" 1
106 1 19 PHE HA 1 20 TYR H . . 2.400 2.642 2.600 2.687 0.287 7 0 "[ . 1 .]" 1
107 1 19 PHE QB 1 20 TYR H . . 2.490 2.310 2.266 2.339 . 0 0 "[ . 1 .]" 1
108 1 20 TYR H 1 20 TYR HA . . 2.800 2.866 2.854 2.874 0.074 9 0 "[ . 1 .]" 1
109 1 20 TYR H 1 20 TYR QB . . 3.170 2.224 2.206 2.240 . 0 0 "[ . 1 .]" 1
110 1 20 TYR H 1 20 TYR QD . . 3.740 3.822 3.675 3.952 0.212 5 0 "[ . 1 .]" 1
111 1 20 TYR HA 1 20 TYR QB . . 2.800 2.557 2.531 2.588 . 0 0 "[ . 1 .]" 1
112 1 20 TYR HA 1 21 GLY H . . 2.400 2.653 2.559 2.761 0.361 7 0 "[ . 1 .]" 1
113 1 20 TYR QB 1 21 GLY H . . 2.680 2.918 2.662 3.149 0.469 5 0 "[ . 1 .]" 1
114 1 21 GLY H 1 21 GLY HA3 . . 2.800 2.899 2.658 3.009 0.209 2 0 "[ . 1 .]" 1
stop_
save_
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