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 |
|
|
548638 |
2rsw   |
21019 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rsw
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 96
_Distance_constraint_stats_list.Viol_count 712
_Distance_constraint_stats_list.Viol_total 2675.937
_Distance_constraint_stats_list.Viol_max 0.530
_Distance_constraint_stats_list.Viol_rms 0.1220
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0697
_Distance_constraint_stats_list.Viol_average_violations_only 0.1879
_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 VAL 0.319 0.033 19 0 "[ . 1 . 2]"
1 2 TYR 1.176 0.070 20 0 "[ . 1 . 2]"
1 3 PRO 10.421 0.289 18 0 "[ . 1 . 2]"
1 4 PHE 37.114 0.364 3 0 "[ . 1 . 2]"
1 5 MET 16.430 0.364 3 0 "[ . 1 . 2]"
1 6 TRP 23.147 0.342 20 0 "[ . 1 . 2]"
1 7 GLY 12.879 0.342 20 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 10.833 0.433 3 0 "[ . 1 . 2]"
1 10 TYR 26.578 0.433 3 0 "[ . 1 . 2]"
1 11 CYS 9.627 0.270 16 0 "[ . 1 . 2]"
1 12 PHE 28.459 0.270 16 0 "[ . 1 . 2]"
1 13 CYS 25.903 0.397 20 0 "[ . 1 . 2]"
1 14 ASP 21.807 0.530 18 20 [**************-**+**]
1 15 ALA 19.907 0.530 18 20 [**************-**+**]
1 16 GLU 11.586 0.451 15 0 "[ . 1 . 2]"
1 17 ASN 11.406 0.451 15 0 "[ . 1 . 2]"
1 18 THR 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 1 VAL QG 1 2 TYR H . . 3.000 2.502 2.135 2.717 . 0 0 "[ . 1 . 2]" 1
2 1 1 VAL QG 1 4 PHE QE . . 4.000 4.016 4.011 4.033 0.033 19 0 "[ . 1 . 2]" 1
3 1 2 TYR H 1 2 TYR HA . . 3.000 2.948 2.947 2.949 . 0 0 "[ . 1 . 2]" 1
4 1 2 TYR H 1 3 PRO QD . . 3.500 2.889 2.869 2.964 . 0 0 "[ . 1 . 2]" 1
5 1 2 TYR HB3 1 4 PHE H . . 5.000 4.150 4.055 4.169 . 0 0 "[ . 1 . 2]" 1
6 1 2 TYR HD1 1 4 PHE HD1 . . 3.500 3.520 3.518 3.524 0.024 19 0 "[ . 1 . 2]" 1
7 1 2 TYR HD2 1 4 PHE HB2 . . 4.000 3.111 3.057 3.136 . 0 0 "[ . 1 . 2]" 1
8 1 2 TYR HD2 1 4 PHE HD1 . . 3.500 3.246 3.231 3.300 . 0 0 "[ . 1 . 2]" 1
9 1 2 TYR HD2 1 6 TRP HA . . 5.000 4.807 4.784 4.816 . 0 0 "[ . 1 . 2]" 1
10 1 2 TYR HD2 1 6 TRP HB2 . . 3.500 3.539 3.533 3.570 0.070 20 0 "[ . 1 . 2]" 1
11 1 2 TYR HE2 1 4 PHE HB2 . . 5.000 2.527 2.505 2.550 . 0 0 "[ . 1 . 2]" 1
12 1 2 TYR HE2 1 12 PHE HZ . . 4.000 2.857 2.743 2.890 . 0 0 "[ . 1 . 2]" 1
13 1 3 PRO HA 1 4 PHE H . . 3.000 3.286 3.277 3.289 0.289 18 0 "[ . 1 . 2]" 1
14 1 3 PRO QB 1 4 PHE H . . 3.500 3.735 3.731 3.746 0.246 20 0 "[ . 1 . 2]" 1
15 1 4 PHE H 1 4 PHE HA . . 3.000 2.831 2.828 2.848 . 0 0 "[ . 1 . 2]" 1
16 1 4 PHE H 1 5 MET H . . 3.500 3.677 3.666 3.682 0.182 16 0 "[ . 1 . 2]" 1
17 1 4 PHE H 1 6 TRP HB2 . . 5.000 3.629 3.587 3.637 . 0 0 "[ . 1 . 2]" 1
18 1 4 PHE H 1 10 TYR HE1 . . 4.000 3.881 3.858 4.001 0.001 19 0 "[ . 1 . 2]" 1
19 1 4 PHE HA 1 5 MET H . . 3.000 3.362 3.354 3.364 0.364 3 0 "[ . 1 . 2]" 1
20 1 4 PHE QB 1 5 MET H . . 4.000 1.627 1.622 1.631 . 0 0 "[ . 1 . 2]" 1
21 1 4 PHE QD 1 6 TRP HB2 . . 6.000 5.005 4.998 5.010 . 0 0 "[ . 1 . 2]" 1
22 1 4 PHE HD1 1 6 TRP HD1 . . 5.000 5.192 5.191 5.193 0.193 19 0 "[ . 1 . 2]" 1
23 1 4 PHE HD2 1 9 ALA MB . . 4.500 3.573 3.541 3.578 . 0 0 "[ . 1 . 2]" 1
24 1 4 PHE HD2 1 10 TYR HA . . 5.000 5.346 5.345 5.347 0.347 7 0 "[ . 1 . 2]" 1
25 1 4 PHE HD2 1 11 CYS H . . 5.000 2.806 2.803 2.808 . 0 0 "[ . 1 . 2]" 1
26 1 4 PHE HD2 1 12 PHE HB3 . . 4.800 5.022 5.020 5.026 0.226 20 0 "[ . 1 . 2]" 1
27 1 4 PHE HD2 1 12 PHE HD1 . . 4.800 2.857 2.845 2.860 . 0 0 "[ . 1 . 2]" 1
28 1 4 PHE HD2 1 12 PHE HE1 . . 4.500 3.193 3.170 3.203 . 0 0 "[ . 1 . 2]" 1
29 1 4 PHE QE 1 10 TYR QD . . 5.000 3.998 3.971 4.006 . 0 0 "[ . 1 . 2]" 1
30 1 5 MET H 1 5 MET HA . . 3.000 2.701 2.692 2.703 . 0 0 "[ . 1 . 2]" 1
31 1 5 MET H 1 6 TRP H . . 3.500 2.916 2.913 2.939 . 0 0 "[ . 1 . 2]" 1
32 1 5 MET HB2 1 6 TRP H . . 3.000 3.141 3.122 3.144 0.144 15 0 "[ . 1 . 2]" 1
33 1 5 MET HB2 1 12 PHE HZ . . 5.000 2.939 2.921 2.961 . 0 0 "[ . 1 . 2]" 1
34 1 5 MET HB3 1 6 TRP H . . 3.000 3.141 3.122 3.145 0.145 18 0 "[ . 1 . 2]" 1
35 1 6 TRP H 1 7 GLY H . . 3.000 3.332 3.327 3.342 0.342 20 0 "[ . 1 . 2]" 1
36 1 6 TRP H 1 8 GLY H . . 4.200 3.723 3.719 3.729 . 0 0 "[ . 1 . 2]" 1
37 1 6 TRP HA 1 7 GLY H . . 3.500 3.561 3.560 3.562 0.062 8 0 "[ . 1 . 2]" 1
38 1 6 TRP HA 1 8 GLY H . . 4.500 4.416 4.409 4.422 . 0 0 "[ . 1 . 2]" 1
39 1 6 TRP HB2 1 7 GLY H . . 3.000 2.669 2.660 2.679 . 0 0 "[ . 1 . 2]" 1
40 1 6 TRP HB3 1 7 GLY H . . 3.000 2.153 2.151 2.157 . 0 0 "[ . 1 . 2]" 1
41 1 6 TRP HE3 1 7 GLY H . . 4.000 4.251 4.249 4.255 0.255 19 0 "[ . 1 . 2]" 1
42 1 7 GLY H 1 8 GLY H . . 3.000 2.313 2.304 2.319 . 0 0 "[ . 1 . 2]" 1
43 1 8 GLY H 1 9 ALA H . . 4.000 3.086 3.077 3.094 . 0 0 "[ . 1 . 2]" 1
44 1 8 GLY QA 1 9 ALA H . . 3.000 2.219 2.217 2.222 . 0 0 "[ . 1 . 2]" 1
45 1 9 ALA H 1 9 ALA HA . . 3.000 2.745 2.744 2.747 . 0 0 "[ . 1 . 2]" 1
46 1 9 ALA HA 1 10 TYR H . . 3.000 2.161 2.160 2.161 . 0 0 "[ . 1 . 2]" 1
47 1 9 ALA HA 1 10 TYR HD1 . . 4.500 3.478 3.473 3.505 . 0 0 "[ . 1 . 2]" 1
48 1 9 ALA HA 1 11 CYS H . . 4.500 3.622 3.621 3.625 . 0 0 "[ . 1 . 2]" 1
49 1 9 ALA MB 1 10 TYR H . . 3.800 3.042 3.040 3.043 . 0 0 "[ . 1 . 2]" 1
50 1 9 ALA MB 1 10 TYR HD1 . . 4.000 4.432 4.428 4.433 0.433 3 0 "[ . 1 . 2]" 1
51 1 9 ALA MB 1 10 TYR QE . . 5.000 5.066 5.062 5.088 0.088 20 0 "[ . 1 . 2]" 1
52 1 9 ALA MB 1 12 PHE QD . . 5.000 2.994 2.986 2.998 . 0 0 "[ . 1 . 2]" 1
53 1 9 ALA MB 1 12 PHE HE1 . . 5.000 1.749 1.747 1.751 . 0 0 "[ . 1 . 2]" 1
54 1 9 ALA MB 1 13 CYS H . . 3.000 3.043 3.037 3.047 0.047 18 0 "[ . 1 . 2]" 1
55 1 10 TYR H 1 10 TYR HA . . 3.000 2.938 2.937 2.939 . 0 0 "[ . 1 . 2]" 1
56 1 10 TYR H 1 11 CYS H . . 3.500 2.116 2.114 2.125 . 0 0 "[ . 1 . 2]" 1
57 1 10 TYR H 1 11 CYS QB . . 4.000 3.599 3.598 3.604 . 0 0 "[ . 1 . 2]" 1
58 1 10 TYR HA 1 11 CYS H . . 3.000 3.055 3.052 3.056 0.056 13 0 "[ . 1 . 2]" 1
59 1 10 TYR HB2 1 11 CYS H . . 4.000 4.165 4.162 4.181 0.181 19 0 "[ . 1 . 2]" 1
60 1 10 TYR HB3 1 11 CYS H . . 4.800 4.654 4.653 4.655 . 0 0 "[ . 1 . 2]" 1
61 1 10 TYR HD1 1 11 CYS QB . . 4.500 3.460 3.420 3.467 . 0 0 "[ . 1 . 2]" 1
62 1 10 TYR HD1 1 12 PHE QD . . 5.000 5.054 5.036 5.058 0.058 11 0 "[ . 1 . 2]" 1
63 1 10 TYR HD1 1 12 PHE QE . . 5.000 5.210 5.206 5.221 0.221 19 0 "[ . 1 . 2]" 1
64 1 11 CYS H 1 11 CYS HA . . 3.000 2.942 2.941 2.943 . 0 0 "[ . 1 . 2]" 1
65 1 11 CYS H 1 12 PHE H . . 3.500 3.162 3.154 3.169 . 0 0 "[ . 1 . 2]" 1
66 1 11 CYS HA 1 12 PHE H . . 3.500 3.455 3.452 3.457 . 0 0 "[ . 1 . 2]" 1
67 1 11 CYS QB 1 12 PHE H . . 4.500 1.829 1.825 1.832 . 0 0 "[ . 1 . 2]" 1
68 1 11 CYS QB 1 12 PHE QE . . 4.000 4.261 4.251 4.270 0.270 16 0 "[ . 1 . 2]" 1
69 1 12 PHE H 1 12 PHE HA . . 3.000 2.750 2.748 2.752 . 0 0 "[ . 1 . 2]" 1
70 1 12 PHE HA 1 13 CYS H . . 3.800 3.407 3.403 3.411 . 0 0 "[ . 1 . 2]" 1
71 1 12 PHE HB2 1 13 CYS H . . 4.000 4.187 4.180 4.197 0.197 16 0 "[ . 1 . 2]" 1
72 1 12 PHE HB3 1 13 CYS H . . 4.000 4.095 4.089 4.102 0.102 16 0 "[ . 1 . 2]" 1
73 1 12 PHE QD 1 15 ALA H . . 5.000 5.165 5.157 5.175 0.175 19 0 "[ . 1 . 2]" 1
74 1 12 PHE QE 1 13 CYS QB . . 3.000 3.228 3.223 3.234 0.234 16 0 "[ . 1 . 2]" 1
75 1 13 CYS H 1 13 CYS HA . . 3.000 2.939 2.938 2.940 . 0 0 "[ . 1 . 2]" 1
76 1 13 CYS H 1 14 ASP H . . 3.000 2.047 2.038 2.057 . 0 0 "[ . 1 . 2]" 1
77 1 13 CYS H 1 15 ALA MB . . 4.000 4.236 4.234 4.240 0.240 18 0 "[ . 1 . 2]" 1
78 1 13 CYS HA 1 14 ASP H . . 3.000 3.395 3.390 3.397 0.397 20 0 "[ . 1 . 2]" 1
79 1 13 CYS QB 1 14 ASP H . . 3.000 3.110 3.107 3.123 0.123 15 0 "[ . 1 . 2]" 1
80 1 14 ASP H 1 14 ASP HA . . 3.000 2.947 2.946 2.947 . 0 0 "[ . 1 . 2]" 1
81 1 14 ASP H 1 15 ALA H . . 3.000 2.144 2.125 2.153 . 0 0 "[ . 1 . 2]" 1
82 1 14 ASP H 1 15 ALA MB . . 3.000 3.521 3.515 3.530 0.530 18 20 [**************-**+**] 1
83 1 14 ASP HA 1 15 ALA H . . 3.500 3.563 3.561 3.565 0.065 2 0 "[ . 1 . 2]" 1
84 1 14 ASP HB2 1 15 ALA H . . 3.000 2.831 2.824 2.841 . 0 0 "[ . 1 . 2]" 1
85 1 14 ASP HB3 1 15 ALA H . . 3.000 2.802 2.786 2.835 . 0 0 "[ . 1 . 2]" 1
86 1 15 ALA H 1 15 ALA HA . . 3.000 2.699 2.690 2.717 . 0 0 "[ . 1 . 2]" 1
87 1 15 ALA H 1 16 GLU H . . 3.000 3.004 2.985 3.032 0.032 15 0 "[ . 1 . 2]" 1
88 1 15 ALA H 1 17 ASN H . . 4.000 3.897 3.880 3.909 . 0 0 "[ . 1 . 2]" 1
89 1 15 ALA MB 1 16 GLU H . . 4.000 2.601 2.493 2.668 . 0 0 "[ . 1 . 2]" 1
90 1 15 ALA MB 1 17 ASN H . . 5.000 4.211 4.161 4.238 . 0 0 "[ . 1 . 2]" 1
91 1 16 GLU H 1 16 GLU HA . . 3.000 2.922 2.878 2.942 . 0 0 "[ . 1 . 2]" 1
92 1 16 GLU HA 1 17 ASN H . . 3.000 3.445 3.442 3.451 0.451 15 0 "[ . 1 . 2]" 1
93 1 16 GLU HB2 1 17 ASN H . . 3.800 3.839 3.826 3.843 0.043 2 0 "[ . 1 . 2]" 1
94 1 16 GLU HB3 1 17 ASN H . . 3.000 3.086 3.060 3.094 0.094 3 0 "[ . 1 . 2]" 1
95 1 17 ASN H 1 17 ASN HA . . 3.000 2.926 2.822 2.948 . 0 0 "[ . 1 . 2]" 1
96 1 17 ASN HA 1 18 THR H . . 4.500 2.714 2.411 3.569 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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