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 |
|
|
640171 |
6ht4   |
30037 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ht4
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 97
_Distance_constraint_stats_list.Viol_count 327
_Distance_constraint_stats_list.Viol_total 1061.687
_Distance_constraint_stats_list.Viol_max 0.493
_Distance_constraint_stats_list.Viol_rms 0.0784
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0207
_Distance_constraint_stats_list.Viol_average_violations_only 0.1412
_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 2 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 LEU 0.183 0.026 9 0 "[ . 1 . 2 ]"
1 7 PRO 0.183 0.026 9 0 "[ . 1 . 2 ]"
1 8 ALA 26.374 0.493 18 0 "[ . 1 . 2 ]"
1 9 TRP 20.463 0.492 15 0 "[ . 1 . 2 ]"
1 10 ALA 16.289 0.493 18 0 "[ . 1 . 2 ]"
1 11 ARG 3.265 0.121 4 0 "[ . 1 . 2 ]"
1 12 PRO 11.447 0.303 14 0 "[ . 1 . 2 ]"
1 13 ASP 8.380 0.303 14 0 "[ . 1 . 2 ]"
1 14 TYR 1.126 0.128 20 0 "[ . 1 . 2 ]"
1 15 ASN 0.970 0.128 20 0 "[ . 1 . 2 ]"
1 16 PRO 0.428 0.037 3 0 "[ . 1 . 2 ]"
1 17 PRO 1.663 0.087 23 0 "[ . 1 . 2 ]"
1 18 LEU 1.436 0.087 23 0 "[ . 1 . 2 ]"
1 19 VAL 0.057 0.010 15 0 "[ . 1 . 2 ]"
1 20 GLU 0.057 0.010 15 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 2 PHE H 1 3 PRO HD3 5.000 . 5.500 3.905 1.873 4.842 . 0 0 "[ . 1 . 2 ]" 1
2 1 2 PHE HA 1 3 PRO HD2 5.000 . 5.500 3.420 2.584 4.456 . 0 0 "[ . 1 . 2 ]" 1
3 1 2 PHE HA 1 3 PRO HD3 5.000 . 5.500 2.535 2.033 3.837 . 0 0 "[ . 1 . 2 ]" 1
4 1 3 PRO HA 1 4 ARG H 5.000 . 5.500 2.686 2.157 3.550 . 0 0 "[ . 1 . 2 ]" 1
5 1 4 ARG H 1 4 ARG HA 2.800 . 3.100 2.910 2.264 2.949 . 0 0 "[ . 1 . 2 ]" 1
6 1 4 ARG HA 1 5 ALA H 5.000 . 5.500 2.490 2.119 3.552 . 0 0 "[ . 1 . 2 ]" 1
7 1 5 ALA H 1 5 ALA HA 2.800 . 3.100 2.909 2.266 2.950 . 0 0 "[ . 1 . 2 ]" 1
8 1 5 ALA HA 1 6 LEU H 5.000 . 6.500 2.675 2.121 3.589 . 0 0 "[ . 1 . 2 ]" 1
9 1 5 ALA MB 1 6 LEU H 5.000 . 6.500 2.754 2.242 3.515 . 0 0 "[ . 1 . 2 ]" 1
10 1 6 LEU H 1 7 PRO HD2 5.000 . 5.500 5.333 5.106 5.455 . 0 0 "[ . 1 . 2 ]" 1
11 1 6 LEU H 1 7 PRO HD3 5.000 . 5.500 4.503 3.962 4.825 . 0 0 "[ . 1 . 2 ]" 1
12 1 6 LEU HA 1 7 PRO HD2 2.800 . 3.100 2.900 2.663 3.126 0.026 9 0 "[ . 1 . 2 ]" 1
13 1 6 LEU HA 1 7 PRO HD3 2.800 . 3.100 2.029 1.964 2.079 . 0 0 "[ . 1 . 2 ]" 1
14 1 6 LEU HA 1 7 PRO QG 5.000 . 6.500 3.840 3.777 3.901 . 0 0 "[ . 1 . 2 ]" 1
15 1 7 PRO HA 1 8 ALA H 2.800 . 3.100 2.447 2.438 2.459 . 0 0 "[ . 1 . 2 ]" 1
16 1 7 PRO HA 1 9 TRP H 3.900 . 4.300 3.917 3.905 3.934 . 0 0 "[ . 1 . 2 ]" 1
17 1 7 PRO HB2 1 8 ALA H 2.800 . 3.100 2.856 2.841 2.877 . 0 0 "[ . 1 . 2 ]" 1
18 1 7 PRO HB2 1 9 TRP H 5.000 . 5.500 2.894 2.882 2.908 . 0 0 "[ . 1 . 2 ]" 1
19 1 7 PRO HB2 1 9 TRP HD1 5.000 . 5.500 3.643 3.615 3.680 . 0 0 "[ . 1 . 2 ]" 1
20 1 7 PRO HB2 1 9 TRP HE1 3.900 . 4.300 3.454 3.424 3.478 . 0 0 "[ . 1 . 2 ]" 1
21 1 7 PRO HB3 1 8 ALA H 2.800 . 3.100 2.909 2.882 2.939 . 0 0 "[ . 1 . 2 ]" 1
22 1 7 PRO HB3 1 9 TRP H 5.000 . 5.500 3.529 3.498 3.562 . 0 0 "[ . 1 . 2 ]" 1
23 1 7 PRO HB3 1 9 TRP HE1 3.900 . 4.300 2.362 2.346 2.376 . 0 0 "[ . 1 . 2 ]" 1
24 1 7 PRO HD2 1 10 ALA MB 3.900 . 4.300 2.106 2.083 2.119 . 0 0 "[ . 1 . 2 ]" 1
25 1 7 PRO HD3 1 10 ALA MB 5.000 . 5.500 3.437 3.412 3.450 . 0 0 "[ . 1 . 2 ]" 1
26 1 8 ALA H 1 9 TRP QB 2.800 . 3.100 3.584 3.580 3.592 0.492 15 0 "[ . 1 . 2 ]" 1
27 1 8 ALA H 1 10 ALA MB 2.800 . 3.100 3.586 3.580 3.593 0.493 18 0 "[ . 1 . 2 ]" 1
28 1 8 ALA HA 1 9 TRP H 2.800 . 3.100 3.277 3.276 3.278 0.178 14 0 "[ . 1 . 2 ]" 1
29 1 8 ALA HA 1 10 ALA H 5.000 . 5.500 3.432 3.426 3.441 . 0 0 "[ . 1 . 2 ]" 1
30 1 8 ALA HA 1 11 ARG H 5.000 . 5.500 4.959 4.189 5.360 . 0 0 "[ . 1 . 2 ]" 1
31 1 8 ALA MB 1 10 ALA H 5.000 . 8.500 4.030 4.026 4.034 . 0 0 "[ . 1 . 2 ]" 1
32 1 8 ALA MB 1 11 ARG H 5.000 . 8.500 5.386 4.861 5.689 . 0 0 "[ . 1 . 2 ]" 1
33 1 9 TRP HA 1 10 ALA H 2.800 . 3.100 3.205 3.201 3.210 0.110 20 0 "[ . 1 . 2 ]" 1
34 1 9 TRP HA 1 14 TYR QD 5.000 . 5.500 3.203 2.680 3.886 . 0 0 "[ . 1 . 2 ]" 1
35 1 9 TRP HA 1 14 TYR QE 5.000 . 5.500 4.085 2.998 4.456 . 0 0 "[ . 1 . 2 ]" 1
36 1 9 TRP HB2 1 10 ALA H 5.000 . 5.500 4.217 4.209 4.222 . 0 0 "[ . 1 . 2 ]" 1
37 1 9 TRP HB2 1 14 TYR QD 5.000 . 5.500 5.062 4.826 5.514 0.014 17 0 "[ . 1 . 2 ]" 1
38 1 9 TRP HB2 1 14 TYR QE 5.000 . 5.500 5.439 4.869 5.520 0.020 2 0 "[ . 1 . 2 ]" 1
39 1 9 TRP HB3 1 10 ALA H 5.000 . 5.500 3.911 3.901 3.922 . 0 0 "[ . 1 . 2 ]" 1
40 1 9 TRP HB3 1 14 TYR QD 5.000 . 5.500 5.128 4.481 5.524 0.024 15 0 "[ . 1 . 2 ]" 1
41 1 9 TRP HB3 1 14 TYR QE 5.000 . 5.500 5.002 4.122 5.516 0.016 20 0 "[ . 1 . 2 ]" 1
42 1 9 TRP HE3 1 10 ALA HA 3.900 . 4.300 2.930 2.897 2.955 . 0 0 "[ . 1 . 2 ]" 1
43 1 9 TRP HE3 1 10 ALA MB 2.800 . 4.100 3.922 3.908 3.936 . 0 0 "[ . 1 . 2 ]" 1
44 1 9 TRP HH2 1 10 ALA HA 5.000 . 5.500 4.779 4.750 4.813 . 0 0 "[ . 1 . 2 ]" 1
45 1 9 TRP HH2 1 10 ALA MB 2.800 . 4.100 4.209 4.203 4.213 0.113 22 0 "[ . 1 . 2 ]" 1
46 1 10 ALA H 1 11 ARG H 3.900 . 4.300 2.923 2.518 3.143 . 0 0 "[ . 1 . 2 ]" 1
47 1 10 ALA HA 1 11 ARG H 2.800 . 3.100 3.000 2.854 3.208 0.108 20 0 "[ . 1 . 2 ]" 1
48 1 10 ALA MB 1 11 ARG H 3.900 . 5.300 3.567 3.305 3.661 . 0 0 "[ . 1 . 2 ]" 1
49 1 11 ARG H 1 12 PRO HD2 3.900 . 4.300 4.409 4.374 4.421 0.121 4 0 "[ . 1 . 2 ]" 1
50 1 11 ARG H 1 12 PRO HD3 3.900 . 4.300 4.323 4.275 4.356 0.056 4 0 "[ . 1 . 2 ]" 1
51 1 11 ARG HA 1 12 PRO HD2 2.800 . 3.100 1.877 1.859 1.905 . 0 0 "[ . 1 . 2 ]" 1
52 1 11 ARG HA 1 12 PRO HD3 2.800 . 3.100 2.850 2.810 2.920 . 0 0 "[ . 1 . 2 ]" 1
53 1 12 PRO HA 1 13 ASP H 2.800 . 3.100 3.398 3.382 3.403 0.303 14 0 "[ . 1 . 2 ]" 1
54 1 12 PRO HB2 1 13 ASP H 2.800 . 3.100 3.166 3.157 3.183 0.083 15 0 "[ . 1 . 2 ]" 1
55 1 12 PRO HB3 1 13 ASP H 3.900 . 4.300 4.165 4.136 4.212 . 0 0 "[ . 1 . 2 ]" 1
56 1 12 PRO HD2 1 13 ASP H 3.900 . 4.300 3.287 3.217 3.401 . 0 0 "[ . 1 . 2 ]" 1
57 1 12 PRO HD3 1 13 ASP H 3.900 . 4.300 4.143 4.101 4.203 . 0 0 "[ . 1 . 2 ]" 1
58 1 12 PRO QG 1 13 ASP H 3.900 . 5.300 2.791 2.666 3.019 . 0 0 "[ . 1 . 2 ]" 1
59 1 13 ASP H 1 14 TYR H 3.900 . 4.300 2.554 2.232 3.029 . 0 0 "[ . 1 . 2 ]" 1
60 1 13 ASP HA 1 14 TYR H 3.900 . 5.300 3.257 2.903 3.505 . 0 0 "[ . 1 . 2 ]" 1
61 1 13 ASP QB 1 14 TYR H 3.900 . 5.300 3.368 2.781 3.836 . 0 0 "[ . 1 . 2 ]" 1
62 1 14 TYR H 1 15 ASN H 3.900 . 4.300 4.295 3.791 4.428 0.128 20 0 "[ . 1 . 2 ]" 1
63 1 14 TYR HA 1 15 ASN H 2.800 . 3.100 2.129 2.092 2.206 . 0 0 "[ . 1 . 2 ]" 1
64 1 14 TYR HB2 1 15 ASN H 5.000 . 5.500 4.335 3.346 4.497 . 0 0 "[ . 1 . 2 ]" 1
65 1 14 TYR HB3 1 15 ASN H 5.000 . 5.500 4.209 3.954 4.311 . 0 0 "[ . 1 . 2 ]" 1
66 1 14 TYR QD 1 15 ASN H 5.000 . 7.500 3.819 3.428 4.337 . 0 0 "[ . 1 . 2 ]" 1
67 1 14 TYR QD 1 15 ASN HA 5.000 . 7.500 4.359 3.872 4.791 . 0 0 "[ . 1 . 2 ]" 1
68 1 14 TYR QD 1 15 ASN HB2 5.000 . 7.500 5.704 4.959 6.341 . 0 0 "[ . 1 . 2 ]" 1
69 1 14 TYR QD 1 15 ASN HB3 5.000 . 7.500 6.043 5.607 6.399 . 0 0 "[ . 1 . 2 ]" 1
70 1 14 TYR QD 1 16 PRO HB2 5.000 . 7.500 6.560 5.711 7.505 0.005 16 0 "[ . 1 . 2 ]" 1
71 1 14 TYR QD 1 16 PRO HD2 5.000 . 7.500 5.848 4.694 6.697 . 0 0 "[ . 1 . 2 ]" 1
72 1 14 TYR QD 1 16 PRO HD3 5.000 . 7.500 4.529 2.949 5.719 . 0 0 "[ . 1 . 2 ]" 1
73 1 14 TYR QE 1 16 PRO HB2 5.000 . 7.500 6.211 5.039 7.504 0.004 20 0 "[ . 1 . 2 ]" 1
74 1 14 TYR QE 1 16 PRO HB3 5.000 . 7.500 5.047 3.635 6.293 . 0 0 "[ . 1 . 2 ]" 1
75 1 14 TYR QE 1 16 PRO HD2 5.000 . 7.500 6.470 5.090 7.497 . 0 0 "[ . 1 . 2 ]" 1
76 1 14 TYR QE 1 16 PRO HD3 5.000 . 7.500 5.557 3.852 6.565 . 0 0 "[ . 1 . 2 ]" 1
77 1 14 TYR QE 1 17 PRO HD3 5.000 . 7.500 4.178 2.593 5.383 . 0 0 "[ . 1 . 2 ]" 1
78 1 15 ASN H 1 16 PRO HD2 5.000 . 5.500 5.335 4.929 5.512 0.012 15 0 "[ . 1 . 2 ]" 1
79 1 15 ASN H 1 16 PRO HD3 5.000 . 5.500 4.624 4.052 5.125 . 0 0 "[ . 1 . 2 ]" 1
80 1 15 ASN HA 1 16 PRO HD2 2.800 . 3.100 2.884 2.436 3.129 0.029 8 0 "[ . 1 . 2 ]" 1
81 1 15 ASN HA 1 16 PRO HD3 2.800 . 3.100 2.070 1.954 2.457 . 0 0 "[ . 1 . 2 ]" 1
82 1 15 ASN HB2 1 16 PRO HD2 5.000 . 5.500 4.406 3.724 5.068 . 0 0 "[ . 1 . 2 ]" 1
83 1 15 ASN HB3 1 16 PRO HD2 5.000 . 5.500 3.433 2.329 4.900 . 0 0 "[ . 1 . 2 ]" 1
84 1 15 ASN HB3 1 16 PRO HD3 5.000 . 5.500 3.820 3.077 4.793 . 0 0 "[ . 1 . 2 ]" 1
85 1 16 PRO HA 1 17 PRO HD2 2.800 . 3.100 2.777 2.296 3.137 0.037 3 0 "[ . 1 . 2 ]" 1
86 1 16 PRO HA 1 17 PRO HD3 2.800 . 3.100 2.133 1.931 2.374 . 0 0 "[ . 1 . 2 ]" 1
87 1 17 PRO HA 1 18 LEU H 2.800 . 3.100 2.210 2.112 3.134 0.034 8 0 "[ . 1 . 2 ]" 1
88 1 17 PRO HB2 1 18 LEU H 5.000 . 5.500 3.763 2.562 4.087 . 0 0 "[ . 1 . 2 ]" 1
89 1 17 PRO HB3 1 18 LEU H 5.000 . 5.500 3.967 3.427 4.661 . 0 0 "[ . 1 . 2 ]" 1
90 1 17 PRO HD2 1 18 LEU H 5.000 . 5.500 5.221 3.249 5.538 0.038 18 0 "[ . 1 . 2 ]" 1
91 1 17 PRO HD3 1 18 LEU H 5.000 . 5.500 5.492 4.065 5.587 0.087 23 0 "[ . 1 . 2 ]" 1
92 1 17 PRO QG 1 18 LEU H 5.000 . 5.500 4.739 4.141 4.958 . 0 0 "[ . 1 . 2 ]" 1
93 1 18 LEU HA 1 19 VAL H 2.800 . 3.100 2.197 2.120 2.282 . 0 0 "[ . 1 . 2 ]" 1
94 1 19 VAL H 1 20 GLU H 3.900 . 4.300 4.254 4.048 4.310 0.010 15 0 "[ . 1 . 2 ]" 1
95 1 19 VAL HA 1 20 GLU H 2.800 . 3.100 2.140 2.117 2.170 . 0 0 "[ . 1 . 2 ]" 1
96 1 19 VAL HB 1 20 GLU H 3.900 . 5.300 3.361 3.052 4.228 . 0 0 "[ . 1 . 2 ]" 1
97 1 19 VAL QG 1 20 GLU H 5.000 . 6.500 3.400 2.522 3.558 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
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