NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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373324 |
1dsj   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dsj
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 109
_Distance_constraint_stats_list.Viol_count 591
_Distance_constraint_stats_list.Viol_total 516.675
_Distance_constraint_stats_list.Viol_max 0.161
_Distance_constraint_stats_list.Viol_rms 0.0267
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0119
_Distance_constraint_stats_list.Viol_average_violations_only 0.0437
_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 3 GLY 0.562 0.108 13 0 "[ . 1 . 2]"
1 4 ASP 5.826 0.124 14 0 "[ . 1 . 2]"
1 5 THR 5.115 0.124 14 0 "[ . 1 . 2]"
1 6 TRP 0.754 0.042 1 0 "[ . 1 . 2]"
1 7 ALA 0.047 0.023 17 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 VAL 3.901 0.130 1 0 "[ . 1 . 2]"
1 10 GLU 0.620 0.050 4 0 "[ . 1 . 2]"
1 11 ALA 0.077 0.020 16 0 "[ . 1 . 2]"
1 12 ILE 2.421 0.130 1 0 "[ . 1 . 2]"
1 13 ILE 0.655 0.065 6 0 "[ . 1 . 2]"
1 14 ARG 0.978 0.098 1 0 "[ . 1 . 2]"
1 15 ILE 2.051 0.146 3 0 "[ . 1 . 2]"
1 16 LEU 1.811 0.143 19 0 "[ . 1 . 2]"
1 17 GLN 2.428 0.146 3 0 "[ . 1 . 2]"
1 18 GLN 2.840 0.143 19 0 "[ . 1 . 2]"
1 19 LEU 4.137 0.116 16 0 "[ . 1 . 2]"
1 20 LEU 3.855 0.161 14 0 "[ . 1 . 2]"
1 21 PHE 5.841 0.161 14 0 "[ . 1 . 2]"
1 22 ILE 3.454 0.102 9 0 "[ . 1 . 2]"
1 23 HIS 2.373 0.070 6 0 "[ . 1 . 2]"
1 24 PHE 0.840 0.050 16 0 "[ . 1 . 2]"
1 25 ARG 0.234 0.044 3 0 "[ . 1 . 2]"
1 26 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
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 3 GLY H 1 4 ASP H 0.000 . 3.400 2.503 1.729 3.270 . 0 0 "[ . 1 . 2]" 1
2 1 3 GLY H 1 4 ASP HA 0.000 . 4.700 4.650 4.235 4.808 0.108 13 0 "[ . 1 . 2]" 1
3 1 4 ASP H 1 5 THR HA 0.000 . 4.800 4.866 4.753 4.924 0.124 14 0 "[ . 1 . 2]" 1
4 1 4 ASP H 1 6 TRP H 0.000 . 4.200 4.113 3.768 4.242 0.042 1 0 "[ . 1 . 2]" 1
5 1 4 ASP HA 1 5 THR H 0.000 . 3.100 3.194 3.158 3.220 0.120 14 0 "[ . 1 . 2]" 1
6 1 4 ASP HA 1 5 THR HA 0.000 . 4.500 4.582 4.539 4.622 0.122 13 0 "[ . 1 . 2]" 1
7 1 4 ASP HA 1 6 TRP H 0.000 . 3.500 3.459 3.140 3.541 0.041 2 0 "[ . 1 . 2]" 1
8 1 4 ASP HA 1 7 ALA H 0.000 . 3.700 3.567 3.398 3.723 0.023 17 0 "[ . 1 . 2]" 1
9 1 5 THR H 1 6 TRP H 0.000 . 3.100 2.734 2.529 2.959 . 0 0 "[ . 1 . 2]" 1
10 1 5 THR H 1 6 TRP QB 0.000 . 7.200 4.713 4.395 5.134 . 0 0 "[ . 1 . 2]" 1
11 1 5 THR HA 1 6 TRP H 0.000 . 3.400 3.380 3.323 3.403 0.003 16 0 "[ . 1 . 2]" 1
12 1 5 THR HA 1 7 ALA H 0.000 . 4.000 3.663 3.410 3.841 . 0 0 "[ . 1 . 2]" 1
13 1 5 THR HA 1 9 VAL H 0.000 . 4.000 3.984 3.816 4.051 0.051 4 0 "[ . 1 . 2]" 1
14 1 6 TRP HA 1 7 ALA H 0.000 . 3.600 3.441 3.426 3.464 . 0 0 "[ . 1 . 2]" 1
15 1 6 TRP HA 1 9 VAL H 0.000 . 3.400 3.421 3.407 3.436 0.036 20 0 "[ . 1 . 2]" 1
16 1 6 TRP QB 1 9 VAL H 0.000 . 7.700 5.022 4.946 5.106 . 0 0 "[ . 1 . 2]" 1
17 1 7 ALA H 1 8 GLY H 0.000 . 3.100 2.416 2.281 2.528 . 0 0 "[ . 1 . 2]" 1
18 1 7 ALA H 1 9 VAL H 0.000 . 4.600 3.970 3.811 4.183 . 0 0 "[ . 1 . 2]" 1
19 1 7 ALA H 1 10 GLU QB 0.000 . 6.200 5.252 5.136 5.575 . 0 0 "[ . 1 . 2]" 1
20 1 8 GLY H 1 9 VAL H 0.000 . 3.100 2.878 2.623 3.006 . 0 0 "[ . 1 . 2]" 1
21 1 9 VAL H 1 10 GLU QB 0.000 . 6.200 4.674 4.537 5.000 . 0 0 "[ . 1 . 2]" 1
22 1 9 VAL H 1 12 ILE MD 0.000 . 6.700 5.470 3.804 5.608 . 0 0 "[ . 1 . 2]" 1
23 1 9 VAL HA 1 10 GLU H 0.000 . 3.400 3.431 3.406 3.450 0.050 4 0 "[ . 1 . 2]" 1
24 1 9 VAL HA 1 12 ILE H 0.000 . 3.400 3.142 2.871 3.404 0.004 6 0 "[ . 1 . 2]" 1
25 1 9 VAL HA 1 12 ILE HB 0.000 . 4.200 4.196 2.060 4.330 0.130 1 0 "[ . 1 . 2]" 1
26 1 9 VAL HA 1 12 ILE MD 0.000 . 4.200 3.163 2.155 3.339 . 0 0 "[ . 1 . 2]" 1
27 1 9 VAL HA 1 12 ILE HG13 0.000 . 4.200 2.130 2.027 3.120 . 0 0 "[ . 1 . 2]" 1
28 1 9 VAL HA 1 12 ILE MG 0.000 . 4.100 2.972 2.689 3.383 . 0 0 "[ . 1 . 2]" 1
29 1 9 VAL HA 1 13 ILE H 0.000 . 3.500 3.528 3.488 3.565 0.065 6 0 "[ . 1 . 2]" 1
30 1 10 GLU H 1 11 ALA H 0.000 . 3.200 2.369 2.274 2.469 . 0 0 "[ . 1 . 2]" 1
31 1 10 GLU HA 1 11 ALA H 0.000 . 3.600 3.358 3.309 3.400 . 0 0 "[ . 1 . 2]" 1
32 1 11 ALA H 1 12 ILE H 0.000 . 3.100 2.450 2.318 2.586 . 0 0 "[ . 1 . 2]" 1
33 1 11 ALA H 1 13 ILE H 0.000 . 3.700 3.567 3.334 3.720 0.020 16 0 "[ . 1 . 2]" 1
34 1 12 ILE H 1 12 ILE HB 0.000 . 4.100 3.484 2.199 3.572 . 0 0 "[ . 1 . 2]" 1
35 1 12 ILE H 1 12 ILE MD 0.000 . 4.500 3.732 1.821 3.852 . 0 0 "[ . 1 . 2]" 1
36 1 12 ILE H 1 12 ILE MG 0.000 . 4.100 1.946 1.811 3.596 . 0 0 "[ . 1 . 2]" 1
37 1 12 ILE H 1 13 ILE H 0.000 . 3.100 2.678 2.528 2.852 . 0 0 "[ . 1 . 2]" 1
38 1 12 ILE HA 1 12 ILE MD 0.000 . 4.100 3.363 2.750 3.411 . 0 0 "[ . 1 . 2]" 1
39 1 12 ILE HA 1 13 ILE H 0.000 . 3.600 3.532 3.376 3.601 0.001 16 0 "[ . 1 . 2]" 1
40 1 12 ILE HA 1 15 ILE H 0.000 . 3.300 3.204 2.936 3.370 0.070 4 0 "[ . 1 . 2]" 1
41 1 12 ILE HB 1 17 GLN QE 0.000 . 7.270 5.030 3.417 6.515 . 0 0 "[ . 1 . 2]" 1
42 1 12 ILE MD 1 13 ILE H 0.000 . 4.600 2.765 2.522 3.750 . 0 0 "[ . 1 . 2]" 1
43 1 14 ARG H 1 15 ILE H 0.000 . 3.100 2.035 1.814 2.416 . 0 0 "[ . 1 . 2]" 1
44 1 14 ARG HA 1 17 GLN H 0.000 . 3.700 3.655 3.395 3.791 0.091 9 0 "[ . 1 . 2]" 1
45 1 14 ARG HA 1 17 GLN HB3 0.000 . 3.600 2.611 1.991 3.625 0.025 18 0 "[ . 1 . 2]" 1
46 1 14 ARG HA 1 17 GLN HE21 0.000 . 6.100 4.405 2.556 5.927 . 0 0 "[ . 1 . 2]" 1
47 1 14 ARG HA 1 17 GLN QE 0.000 . 5.890 4.141 2.533 5.271 . 0 0 "[ . 1 . 2]" 1
48 1 14 ARG HA 1 17 GLN HE22 0.000 . 6.100 5.295 4.128 6.111 0.011 13 0 "[ . 1 . 2]" 1
49 1 14 ARG HA 1 18 GLN H 0.000 . 4.000 3.956 3.710 4.098 0.098 1 0 "[ . 1 . 2]" 1
50 1 15 ILE H 1 17 GLN H 0.000 . 3.400 3.343 2.779 3.546 0.146 3 0 "[ . 1 . 2]" 1
51 1 15 ILE HA 1 17 GLN H 0.000 . 3.900 3.914 3.817 3.971 0.071 16 0 "[ . 1 . 2]" 1
52 1 16 LEU H 1 16 LEU HB3 0.000 . 3.600 3.418 2.520 3.649 0.049 5 0 "[ . 1 . 2]" 1
53 1 16 LEU H 1 17 GLN H 0.000 . 3.100 2.736 2.368 3.120 0.020 12 0 "[ . 1 . 2]" 1
54 1 16 LEU HA 1 17 GLN H 0.000 . 3.400 3.239 3.080 3.339 . 0 0 "[ . 1 . 2]" 1
55 1 16 LEU HA 1 18 GLN H 0.000 . 3.700 3.769 3.721 3.843 0.143 19 0 "[ . 1 . 2]" 1
56 1 16 LEU HA 1 19 LEU H 0.000 . 3.300 2.830 2.687 3.085 . 0 0 "[ . 1 . 2]" 1
57 1 16 LEU HA 1 19 LEU HB3 0.000 . 3.600 1.937 1.840 2.053 . 0 0 "[ . 1 . 2]" 1
58 1 16 LEU HA 1 19 LEU QD 0.000 . 5.670 2.350 1.992 2.886 . 0 0 "[ . 1 . 2]" 1
59 1 16 LEU HA 1 19 LEU HG 0.000 . 3.900 3.178 2.630 3.790 . 0 0 "[ . 1 . 2]" 1
60 1 16 LEU HA 1 20 LEU H 0.000 . 3.800 3.415 3.105 3.810 0.010 14 0 "[ . 1 . 2]" 1
61 1 17 GLN H 1 17 GLN HB3 0.000 . 3.600 2.337 2.158 2.647 . 0 0 "[ . 1 . 2]" 1
62 1 17 GLN H 1 18 GLN H 0.000 . 3.100 2.305 2.130 2.502 . 0 0 "[ . 1 . 2]" 1
63 1 17 GLN H 1 19 LEU H 0.000 . 3.700 3.552 3.423 3.678 . 0 0 "[ . 1 . 2]" 1
64 1 17 GLN H 1 19 LEU HG 0.000 . 5.400 5.011 4.651 5.411 0.011 11 0 "[ . 1 . 2]" 1
65 1 17 GLN HA 1 20 LEU H 0.000 . 3.500 3.419 3.098 3.553 0.053 6 0 "[ . 1 . 2]" 1
66 1 18 GLN H 1 18 GLN HB3 0.000 . 3.600 3.021 2.406 3.665 0.065 19 0 "[ . 1 . 2]" 1
67 1 18 GLN H 1 19 LEU H 0.000 . 3.100 2.170 2.031 2.297 . 0 0 "[ . 1 . 2]" 1
68 1 18 GLN H 1 20 LEU H 0.000 . 4.000 3.750 3.637 3.912 . 0 0 "[ . 1 . 2]" 1
69 1 18 GLN HA 1 19 LEU H 0.000 . 3.400 3.394 3.315 3.434 0.034 15 0 "[ . 1 . 2]" 1
70 1 18 GLN HA 1 21 PHE H 0.000 . 3.400 3.417 3.364 3.447 0.047 15 0 "[ . 1 . 2]" 1
71 1 19 LEU H 1 19 LEU HB3 0.000 . 3.600 2.413 2.305 2.495 . 0 0 "[ . 1 . 2]" 1
72 1 19 LEU H 1 19 LEU HG 0.000 . 3.200 2.468 2.301 2.745 . 0 0 "[ . 1 . 2]" 1
73 1 19 LEU H 1 20 LEU H 0.000 . 3.100 2.464 2.282 2.596 . 0 0 "[ . 1 . 2]" 1
74 1 19 LEU H 1 21 PHE H 0.000 . 3.900 3.872 3.733 4.016 0.116 16 0 "[ . 1 . 2]" 1
75 1 19 LEU H 1 22 ILE H 0.000 . 4.300 4.352 4.311 4.402 0.102 9 0 "[ . 1 . 2]" 1
76 1 19 LEU HA 1 20 LEU H 0.000 . 3.600 3.484 3.426 3.537 . 0 0 "[ . 1 . 2]" 1
77 1 19 LEU HA 1 20 LEU HA 0.000 . 4.600 4.607 4.577 4.626 0.026 14 0 "[ . 1 . 2]" 1
78 1 19 LEU HA 1 21 PHE H 0.000 . 3.900 3.991 3.935 4.015 0.115 7 0 "[ . 1 . 2]" 1
79 1 19 LEU HA 1 22 ILE H 0.000 . 3.400 2.900 2.693 3.006 . 0 0 "[ . 1 . 2]" 1
80 1 19 LEU HA 1 23 HIS H 0.000 . 3.400 3.423 3.288 3.451 0.051 3 0 "[ . 1 . 2]" 1
81 1 19 LEU HB3 1 20 LEU H 0.000 . 3.700 2.713 2.569 2.879 . 0 0 "[ . 1 . 2]" 1
82 1 19 LEU HB3 1 20 LEU HA 0.000 . 4.600 4.306 4.101 4.516 . 0 0 "[ . 1 . 2]" 1
83 1 19 LEU HG 1 20 LEU H 0.000 . 4.600 4.432 4.272 4.608 0.008 15 0 "[ . 1 . 2]" 1
84 1 20 LEU H 1 21 PHE H 0.000 . 3.100 2.546 2.479 2.645 . 0 0 "[ . 1 . 2]" 1
85 1 20 LEU H 1 21 PHE HA 0.000 . 5.000 5.112 5.087 5.161 0.161 14 0 "[ . 1 . 2]" 1
86 1 20 LEU HA 1 21 PHE H 0.000 . 3.500 3.505 3.461 3.533 0.033 18 0 "[ . 1 . 2]" 1
87 1 20 LEU HA 1 22 ILE H 0.000 . 4.200 4.238 4.212 4.254 0.054 13 0 "[ . 1 . 2]" 1
88 1 20 LEU HA 1 23 HIS H 0.000 . 3.600 3.580 3.470 3.665 0.065 16 0 "[ . 1 . 2]" 1
89 1 20 LEU HA 1 23 HIS HB3 0.000 . 3.700 2.909 2.369 3.716 0.016 10 0 "[ . 1 . 2]" 1
90 1 20 LEU HA 1 24 PHE H 0.000 . 3.500 3.364 2.907 3.525 0.025 5 0 "[ . 1 . 2]" 1
91 1 21 PHE H 1 22 ILE H 0.000 . 3.100 2.300 2.209 2.394 . 0 0 "[ . 1 . 2]" 1
92 1 21 PHE HA 1 22 ILE H 0.000 . 3.500 3.418 3.344 3.471 . 0 0 "[ . 1 . 2]" 1
93 1 21 PHE HA 1 22 ILE HA 0.000 . 4.600 4.628 4.601 4.664 0.064 20 0 "[ . 1 . 2]" 1
94 1 21 PHE HA 1 23 HIS H 0.000 . 4.100 3.979 3.596 4.125 0.025 17 0 "[ . 1 . 2]" 1
95 1 21 PHE HA 1 24 PHE H 0.000 . 3.700 3.258 3.073 3.728 0.028 18 0 "[ . 1 . 2]" 1
96 1 21 PHE HA 1 24 PHE HB3 0.000 . 3.900 3.261 2.056 3.945 0.045 11 0 "[ . 1 . 2]" 1
97 1 21 PHE HA 1 25 ARG H 0.000 . 3.900 3.631 3.176 3.922 0.022 3 0 "[ . 1 . 2]" 1
98 1 22 ILE H 1 23 HIS HD1 0.000 . 9.700 4.605 3.981 5.355 . 0 0 "[ . 1 . 2]" 1
99 1 22 ILE H 1 24 PHE H 0.000 . 4.000 4.002 3.906 4.041 0.041 15 0 "[ . 1 . 2]" 1
100 1 22 ILE HA 1 23 HIS H 0.000 . 3.300 3.343 3.307 3.370 0.070 6 0 "[ . 1 . 2]" 1
101 1 23 HIS H 1 23 HIS HB3 0.000 . 3.600 2.339 2.229 2.618 . 0 0 "[ . 1 . 2]" 1
102 1 23 HIS H 1 24 PHE H 0.000 . 3.100 2.500 2.041 2.749 . 0 0 "[ . 1 . 2]" 1
103 1 23 HIS H 1 25 ARG H 0.000 . 4.100 3.941 3.390 4.144 0.044 3 0 "[ . 1 . 2]" 1
104 1 23 HIS HA 1 24 PHE H 0.000 . 3.500 3.525 3.507 3.550 0.050 16 0 "[ . 1 . 2]" 1
105 1 23 HIS HA 1 26 ILE H 0.000 . 4.000 3.365 3.084 3.737 . 0 0 "[ . 1 . 2]" 1
106 1 23 HIS HB3 1 24 PHE H 0.000 . 3.800 2.923 2.476 3.312 . 0 0 "[ . 1 . 2]" 1
107 1 23 HIS HD1 1 24 PHE H 0.000 . 8.100 4.500 4.335 4.626 . 0 0 "[ . 1 . 2]" 1
108 1 24 PHE H 1 24 PHE HB3 0.000 . 3.600 2.483 2.168 2.645 . 0 0 "[ . 1 . 2]" 1
109 1 24 PHE H 1 25 ARG H 0.000 . 3.100 2.810 2.620 3.021 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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