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 |
|
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412342 |
2bbl   |
6898 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2bbl
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 128
_Distance_constraint_stats_list.Viol_count 251
_Distance_constraint_stats_list.Viol_total 532.481
_Distance_constraint_stats_list.Viol_max 0.650
_Distance_constraint_stats_list.Viol_rms 0.1065
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0416
_Distance_constraint_stats_list.Viol_average_violations_only 0.2121
_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 1.008 0.186 1 0 "[ . 1]"
1 2 ALA 0.000 0.000 . 0 "[ . 1]"
1 3 TYR 4.058 0.380 2 0 "[ . 1]"
1 4 THR 0.523 0.205 2 0 "[ . 1]"
1 5 GLY 1.272 0.216 10 0 "[ . 1]"
1 6 LEU 3.362 0.560 7 1 "[ . + 1]"
1 7 PRO 2.921 0.560 7 2 "[ . + -1]"
1 8 ASN 4.748 0.508 9 1 "[ . +1]"
1 9 LYS 1.240 0.127 7 0 "[ . 1]"
1 10 LYS 1.008 0.186 1 0 "[ . 1]"
1 11 PRO 0.527 0.053 10 0 "[ . 1]"
1 12 ASN 4.955 0.650 7 1 "[ . + 1]"
1 13 VAL 0.031 0.031 7 0 "[ . 1]"
1 14 PRO 1.459 0.380 2 0 "[ . 1]"
1 15 THR 0.673 0.363 7 0 "[ . 1]"
1 16 ILE 14.290 0.622 10 4 "[* .- * +]"
1 17 ARG 12.675 0.433 9 0 "[ . 1]"
1 18 THR 5.914 0.355 2 0 "[ . 1]"
1 19 ALA 4.720 0.622 10 4 "[* .- * +]"
1 20 LYS 7.628 0.374 8 0 "[ . 1]"
1 21 VAL 2.316 0.307 7 0 "[ . 1]"
1 22 GLN 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 HA2 1 2 ALA H . . 4.480 3.011 2.511 3.629 . 0 0 "[ . 1]" 1
2 1 1 GLY HA2 1 10 LYS H . . 4.180 4.043 3.592 4.366 0.186 1 0 "[ . 1]" 1
3 1 1 GLY HA2 1 10 LYS HA . . 2.690 2.674 2.580 2.850 0.160 7 0 "[ . 1]" 1
4 1 2 ALA HA 1 3 TYR H . . 3.250 2.554 2.502 2.637 . 0 0 "[ . 1]" 1
5 1 2 ALA MB 1 3 TYR H . . 5.310 2.331 2.191 2.406 . 0 0 "[ . 1]" 1
6 1 2 ALA MB 1 3 TYR QD . . 6.000 3.581 3.124 4.023 . 0 0 "[ . 1]" 1
7 1 2 ALA MB 1 3 TYR QE . . 6.000 3.729 3.330 4.278 . 0 0 "[ . 1]" 1
8 1 2 ALA MB 1 4 THR H . . 6.000 2.559 2.380 3.082 . 0 0 "[ . 1]" 1
9 1 3 TYR H 1 3 TYR HB3 . . 3.280 3.017 2.892 3.206 . 0 0 "[ . 1]" 1
10 1 3 TYR H 1 4 THR H . . 4.470 2.556 2.233 2.961 . 0 0 "[ . 1]" 1
11 1 3 TYR HA 1 3 TYR HB3 . . 3.030 2.346 2.334 2.380 . 0 0 "[ . 1]" 1
12 1 3 TYR HA 1 3 TYR QD . . 3.480 3.615 3.251 3.731 0.251 2 0 "[ . 1]" 1
13 1 3 TYR HB3 1 3 TYR QD . . 2.900 2.374 2.346 2.462 . 0 0 "[ . 1]" 1
14 1 3 TYR HB3 1 3 TYR QE . . 5.000 4.485 4.478 4.509 . 0 0 "[ . 1]" 1
15 1 3 TYR HB3 1 4 THR H . . 4.290 4.261 3.795 4.495 0.205 2 0 "[ . 1]" 1
16 1 3 TYR HB3 1 14 PRO HA . . 5.000 5.095 4.844 5.380 0.380 2 0 "[ . 1]" 1
17 1 3 TYR HB3 1 15 THR HA . . 4.060 4.092 3.897 4.423 0.363 7 0 "[ . 1]" 1
18 1 3 TYR QD 1 4 THR H . . 3.830 2.570 2.372 3.250 . 0 0 "[ . 1]" 1
19 1 3 TYR QD 1 14 PRO QD . . 4.990 2.452 2.304 2.551 . 0 0 "[ . 1]" 1
20 1 3 TYR QE 1 7 PRO QD . . 4.220 3.675 3.189 3.990 . 0 0 "[ . 1]" 1
21 1 3 TYR QE 1 12 ASN HA . . 4.950 3.768 3.068 5.027 0.077 7 0 "[ . 1]" 1
22 1 4 THR H 1 4 THR HB . . 3.780 2.535 2.422 2.777 . 0 0 "[ . 1]" 1
23 1 4 THR HA 1 4 THR MG . . 3.170 2.490 2.349 3.215 0.045 10 0 "[ . 1]" 1
24 1 4 THR HA 1 16 ILE QG . . 5.620 4.626 4.009 5.285 . 0 0 "[ . 1]" 1
25 1 5 GLY H 1 6 LEU H . . 3.500 2.190 2.087 2.302 . 0 0 "[ . 1]" 1
26 1 5 GLY HA2 1 8 ASN HA . . 2.880 3.007 2.934 3.096 0.216 10 0 "[ . 1]" 1
27 1 6 LEU H 1 6 LEU MD1 . . 5.060 4.151 3.488 4.286 . 0 0 "[ . 1]" 1
28 1 6 LEU H 1 7 PRO QD . . 2.940 2.162 1.913 2.237 . 0 0 "[ . 1]" 1
29 1 6 LEU H 1 8 ASN H . . 4.520 3.876 3.270 4.058 . 0 0 "[ . 1]" 1
30 1 6 LEU H 1 8 ASN QB . . 6.000 5.304 5.179 5.427 . 0 0 "[ . 1]" 1
31 1 6 LEU HA 1 6 LEU HG . . 2.990 3.206 2.345 3.343 0.353 2 0 "[ . 1]" 1
32 1 6 LEU HG 1 7 PRO QD . . 3.600 2.834 2.527 4.160 0.560 7 1 "[ . + 1]" 1
33 1 7 PRO HA 1 8 ASN QB . . 4.910 4.118 3.972 4.892 . 0 0 "[ . 1]" 1
34 1 7 PRO HA 1 9 LYS QE . . 6.000 4.673 4.176 5.100 . 0 0 "[ . 1]" 1
35 1 7 PRO HA 1 9 LYS QG . . 6.000 4.608 4.202 4.950 . 0 0 "[ . 1]" 1
36 1 7 PRO QD 1 7 PRO HG2 . . 2.450 2.217 2.216 2.217 . 0 0 "[ . 1]" 1
37 1 7 PRO HG2 1 8 ASN H . . 4.800 2.812 2.634 3.237 . 0 0 "[ . 1]" 1
38 1 7 PRO HG3 1 8 ASN H . . 3.830 4.066 3.953 4.338 0.508 9 1 "[ . +1]" 1
39 1 8 ASN H 1 8 ASN HD21 . . 5.000 4.644 4.040 5.251 0.251 4 0 "[ . 1]" 1
40 1 8 ASN HA 1 8 ASN HD22 . . 5.000 4.001 3.589 5.168 0.168 9 0 "[ . 1]" 1
41 1 8 ASN HA 1 9 LYS H . . 3.000 2.324 2.252 2.466 . 0 0 "[ . 1]" 1
42 1 9 LYS H 1 10 LYS H . . 3.890 2.819 2.729 2.903 . 0 0 "[ . 1]" 1
43 1 9 LYS HA 1 9 LYS HB2 . . 2.890 3.014 3.011 3.017 0.127 7 0 "[ . 1]" 1
44 1 9 LYS HA 1 9 LYS HB3 . . 2.950 2.600 2.590 2.609 . 0 0 "[ . 1]" 1
45 1 9 LYS HA 1 9 LYS QG . . 3.720 2.270 2.253 2.283 . 0 0 "[ . 1]" 1
46 1 9 LYS HB2 1 10 LYS H . . 3.380 2.187 2.155 2.217 . 0 0 "[ . 1]" 1
47 1 9 LYS HB2 1 11 PRO QD . . 4.620 2.931 2.775 3.093 . 0 0 "[ . 1]" 1
48 1 9 LYS HB3 1 10 LYS H . . 3.110 2.512 2.424 2.631 . 0 0 "[ . 1]" 1
49 1 10 LYS H 1 10 LYS QG . . 4.420 4.077 4.073 4.083 . 0 0 "[ . 1]" 1
50 1 10 LYS H 1 11 PRO QD . . 5.970 2.060 1.927 2.134 . 0 0 "[ . 1]" 1
51 1 10 LYS HA 1 11 PRO QD . . 3.640 3.470 3.467 3.471 . 0 0 "[ . 1]" 1
52 1 11 PRO HA 1 11 PRO HB2 . . 2.680 2.733 2.732 2.733 0.053 10 0 "[ . 1]" 1
53 1 11 PRO HA 1 11 PRO QG . . 3.850 3.496 3.496 3.496 . 0 0 "[ . 1]" 1
54 1 11 PRO HA 1 12 ASN H . . 2.760 2.320 2.242 2.424 . 0 0 "[ . 1]" 1
55 1 11 PRO HB2 1 12 ASN H . . 4.100 3.028 2.737 3.261 . 0 0 "[ . 1]" 1
56 1 11 PRO HB2 1 12 ASN HA . . 5.000 4.015 3.966 4.172 . 0 0 "[ . 1]" 1
57 1 11 PRO HB2 1 13 VAL H . . 5.000 4.224 3.048 4.720 . 0 0 "[ . 1]" 1
58 1 11 PRO HB3 1 11 PRO QD . . 3.540 3.322 3.321 3.322 . 0 0 "[ . 1]" 1
59 1 11 PRO HB3 1 12 ASN H . . 4.530 3.571 3.411 3.707 . 0 0 "[ . 1]" 1
60 1 11 PRO QG 1 12 ASN H . . 4.930 4.588 4.409 4.724 . 0 0 "[ . 1]" 1
61 1 12 ASN H 1 12 ASN HB3 . . 3.220 3.674 3.614 3.870 0.650 7 1 "[ . + 1]" 1
62 1 12 ASN H 1 12 ASN HD21 . . 5.000 4.325 3.369 5.083 0.083 7 0 "[ . 1]" 1
63 1 12 ASN H 1 13 VAL H . . 3.950 3.302 2.880 3.444 . 0 0 "[ . 1]" 1
64 1 12 ASN H 1 13 VAL MG2 . . 5.440 3.846 3.496 4.020 . 0 0 "[ . 1]" 1
65 1 12 ASN HA 1 12 ASN HB2 . . 2.910 2.648 2.566 3.059 0.149 7 0 "[ . 1]" 1
66 1 12 ASN HA 1 12 ASN HB3 . . 2.860 2.404 2.368 2.449 . 0 0 "[ . 1]" 1
67 1 12 ASN HA 1 13 VAL H . . 2.650 2.377 2.304 2.681 0.031 7 0 "[ . 1]" 1
68 1 12 ASN HA 1 13 VAL MG2 . . 5.160 4.307 4.229 4.547 . 0 0 "[ . 1]" 1
69 1 13 VAL H 1 13 VAL HB . . 3.240 2.176 2.163 2.241 . 0 0 "[ . 1]" 1
70 1 13 VAL H 1 13 VAL MG2 . . 4.200 2.429 2.279 2.461 . 0 0 "[ . 1]" 1
71 1 13 VAL H 1 14 PRO QG . . 5.820 4.000 3.952 4.167 . 0 0 "[ . 1]" 1
72 1 13 VAL HB 1 14 PRO QD . . 3.550 1.663 1.467 1.714 . 0 0 "[ . 1]" 1
73 1 13 VAL MG1 1 14 PRO QD . . 4.490 2.554 2.400 2.608 . 0 0 "[ . 1]" 1
74 1 13 VAL MG2 1 14 PRO QD . . 4.610 3.287 3.158 3.318 . 0 0 "[ . 1]" 1
75 1 14 PRO HA 1 14 PRO HB2 . . 2.720 2.733 2.732 2.733 0.013 3 0 "[ . 1]" 1
76 1 14 PRO HA 1 14 PRO HB3 . . 2.880 2.302 2.302 2.303 . 0 0 "[ . 1]" 1
77 1 14 PRO HA 1 14 PRO QG . . 3.830 3.496 3.496 3.496 . 0 0 "[ . 1]" 1
78 1 14 PRO HA 1 15 THR H . . 2.660 2.371 2.305 2.397 . 0 0 "[ . 1]" 1
79 1 14 PRO HA 1 15 THR MG . . 6.000 4.668 4.329 5.380 . 0 0 "[ . 1]" 1
80 1 14 PRO HA 1 16 ILE H . . 4.130 4.018 3.898 4.195 0.065 7 0 "[ . 1]" 1
81 1 14 PRO HB2 1 15 THR H . . 4.020 2.877 2.807 3.059 . 0 0 "[ . 1]" 1
82 1 14 PRO HB2 1 16 ILE H . . 5.000 2.573 2.382 2.799 . 0 0 "[ . 1]" 1
83 1 14 PRO QG 1 15 THR H . . 4.750 4.499 4.455 4.611 . 0 0 "[ . 1]" 1
84 1 15 THR H 1 15 THR HB . . 3.270 2.423 2.358 2.505 . 0 0 "[ . 1]" 1
85 1 15 THR MG 1 16 ILE H . . 4.180 2.890 2.377 3.886 . 0 0 "[ . 1]" 1
86 1 16 ILE H 1 16 ILE HA . . 2.840 2.849 2.836 2.862 0.022 3 0 "[ . 1]" 1
87 1 16 ILE H 1 16 ILE HB . . 2.970 3.311 3.287 3.336 0.366 4 0 "[ . 1]" 1
88 1 16 ILE H 1 16 ILE QG . . 4.470 4.266 4.248 4.281 . 0 0 "[ . 1]" 1
89 1 16 ILE H 1 16 ILE MG . . 4.530 2.580 2.528 2.627 . 0 0 "[ . 1]" 1
90 1 16 ILE H 1 19 ALA H . . 3.580 4.052 3.917 4.202 0.622 10 4 "[* .- * +]" 1
91 1 16 ILE HA 1 17 ARG H . . 2.690 2.246 2.223 2.271 . 0 0 "[ . 1]" 1
92 1 16 ILE HA 1 17 ARG HB3 . . 4.120 4.363 4.338 4.392 0.272 4 0 "[ . 1]" 1
93 1 16 ILE HA 1 17 ARG HG2 . . 4.450 4.470 4.412 4.509 0.059 8 0 "[ . 1]" 1
94 1 16 ILE HB 1 18 THR H . . 3.980 4.310 4.279 4.335 0.355 2 0 "[ . 1]" 1
95 1 16 ILE QG 1 17 ARG H . . 5.860 2.244 2.121 2.378 . 0 0 "[ . 1]" 1
96 1 16 ILE QG 1 18 THR H . . 6.000 2.135 2.122 2.174 . 0 0 "[ . 1]" 1
97 1 16 ILE MG 1 17 ARG H . . 4.650 3.712 3.669 3.750 . 0 0 "[ . 1]" 1
98 1 16 ILE MG 1 18 THR H . . 5.190 2.339 2.274 2.371 . 0 0 "[ . 1]" 1
99 1 16 ILE MG 1 18 THR HA . . 5.180 4.047 3.991 4.088 . 0 0 "[ . 1]" 1
100 1 17 ARG H 1 17 ARG HB2 . . 3.350 3.522 3.516 3.527 0.177 10 0 "[ . 1]" 1
101 1 17 ARG H 1 17 ARG HB3 . . 3.350 2.305 2.287 2.320 . 0 0 "[ . 1]" 1
102 1 17 ARG H 1 17 ARG QD . . 6.000 3.701 3.657 3.797 . 0 0 "[ . 1]" 1
103 1 17 ARG H 1 17 ARG HG2 . . 3.680 2.439 2.407 2.481 . 0 0 "[ . 1]" 1
104 1 17 ARG H 1 17 ARG HG3 . . 3.760 3.677 3.643 3.722 . 0 0 "[ . 1]" 1
105 1 17 ARG H 1 18 THR H . . 4.000 2.612 2.594 2.632 . 0 0 "[ . 1]" 1
106 1 17 ARG HA 1 17 ARG HG2 . . 3.350 3.754 3.743 3.783 0.433 9 0 "[ . 1]" 1
107 1 17 ARG HA 1 17 ARG HG3 . . 3.400 3.696 3.664 3.714 0.314 7 0 "[ . 1]" 1
108 1 17 ARG HB3 1 18 THR H . . 4.020 4.050 4.037 4.088 0.068 10 0 "[ . 1]" 1
109 1 17 ARG HG2 1 18 THR H . . 4.070 2.602 2.523 2.718 . 0 0 "[ . 1]" 1
110 1 17 ARG HG3 1 18 THR HA . . 4.300 3.137 3.102 3.162 . 0 0 "[ . 1]" 1
111 1 17 ARG HG3 1 20 LYS H . . 5.000 5.097 5.016 5.194 0.194 7 0 "[ . 1]" 1
112 1 18 THR H 1 18 THR HB . . 3.410 2.503 2.447 2.626 . 0 0 "[ . 1]" 1
113 1 18 THR H 1 18 THR MG . . 4.490 3.659 3.626 3.673 . 0 0 "[ . 1]" 1
114 1 18 THR H 1 19 ALA MB . . 5.050 4.223 4.211 4.249 . 0 0 "[ . 1]" 1
115 1 18 THR HA 1 21 VAL H . . 2.870 3.102 3.054 3.177 0.307 7 0 "[ . 1]" 1
116 1 18 THR HA 1 21 VAL MG1 . . 5.720 3.823 3.669 4.014 . 0 0 "[ . 1]" 1
117 1 18 THR HB 1 19 ALA H . . 3.310 3.146 3.092 3.181 . 0 0 "[ . 1]" 1
118 1 18 THR MG 1 19 ALA H . . 4.390 4.074 3.990 4.194 . 0 0 "[ . 1]" 1
119 1 20 LYS H 1 20 LYS HA . . 2.460 2.816 2.807 2.834 0.374 8 0 "[ . 1]" 1
120 1 20 LYS H 1 20 LYS HB3 . . 3.200 3.509 3.493 3.536 0.336 3 0 "[ . 1]" 1
121 1 20 LYS H 1 20 LYS QD . . 5.450 3.797 3.692 4.007 . 0 0 "[ . 1]" 1
122 1 20 LYS HA 1 20 LYS HB3 . . 2.760 2.574 2.514 2.607 . 0 0 "[ . 1]" 1
123 1 20 LYS HA 1 20 LYS QD . . 4.600 3.938 3.830 3.982 . 0 0 "[ . 1]" 1
124 1 21 VAL H 1 21 VAL HB . . 3.620 2.248 2.240 2.256 . 0 0 "[ . 1]" 1
125 1 21 VAL H 1 21 VAL MG1 . . 4.650 3.662 3.658 3.665 . 0 0 "[ . 1]" 1
126 1 21 VAL H 1 22 GLN H . . 4.180 2.619 2.566 2.832 . 0 0 "[ . 1]" 1
127 1 21 VAL MG1 1 22 GLN H . . 5.020 3.226 2.812 3.336 . 0 0 "[ . 1]" 1
128 1 22 GLN H 1 22 GLN HB3 . . 4.380 2.484 2.350 2.529 . 0 0 "[ . 1]" 1
stop_
save_
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