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 |
|
|
648041 |
6ovj   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ovj
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 86
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 0.742
_Distance_constraint_stats_list.Viol_max 0.012
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0023
_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 ILE 0.005 0.002 14 0 "[ . 1 . 2]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASN 0.005 0.005 20 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASN 0.001 0.001 11 0 "[ . 1 . 2]"
1 11 TYR 0.027 0.012 20 0 "[ . 1 . 2]"
1 12 GLY 0.006 0.004 20 0 "[ . 1 . 2]"
1 13 CYS 0.022 0.012 20 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 CYS H 1 3 CYS HB3 . . 3.780 2.980 2.751 3.735 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HB3 1 3 CYS H . . 5.120 4.270 4.235 4.292 . 0 0 "[ . 1 . 2]" 1
3 1 3 CYS H 1 3 CYS HB2 . . 3.780 3.413 2.666 3.741 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 3 CYS H . . 3.050 2.141 2.140 2.142 . 0 0 "[ . 1 . 2]" 1
5 1 3 CYS H 1 4 ASN H . . 3.160 2.726 2.710 2.745 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS HA 1 4 ASN H . . 3.340 2.898 2.896 2.902 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS HB3 1 4 ASN H . . 4.890 4.479 4.113 4.621 . 0 0 "[ . 1 . 2]" 1
8 1 4 ASN H 1 4 ASN HB2 . . 4.170 2.203 2.197 2.206 . 0 0 "[ . 1 . 2]" 1
9 1 4 ASN H 1 4 ASN HB3 . . 3.850 3.489 3.481 3.491 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HB3 1 4 ASN H . . 5.160 3.926 3.805 4.004 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS H 1 2 CYS HB2 . . 3.810 2.541 2.395 2.621 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS H 1 2 CYS HB3 . . 3.810 2.606 2.552 2.673 . 0 0 "[ . 1 . 2]" 1
13 1 1 ILE HB 1 2 CYS H . . 4.460 4.414 4.252 4.455 . 0 0 "[ . 1 . 2]" 1
14 1 1 ILE HA 1 2 CYS H . . 2.910 2.469 2.369 2.778 . 0 0 "[ . 1 . 2]" 1
15 1 4 ASN HB3 1 5 PRO HD2 . . 3.880 1.999 1.995 2.000 . 0 0 "[ . 1 . 2]" 1
16 1 4 ASN HB3 1 5 PRO HD3 . . 3.880 3.446 3.442 3.447 . 0 0 "[ . 1 . 2]" 1
17 1 4 ASN HA 1 5 PRO HD2 . . 3.130 2.524 2.521 2.533 . 0 0 "[ . 1 . 2]" 1
18 1 4 ASN HA 1 5 PRO HD3 . . 3.130 2.356 2.354 2.361 . 0 0 "[ . 1 . 2]" 1
19 1 5 PRO HB2 1 6 ALA HA . . 4.880 4.120 4.112 4.140 . 0 0 "[ . 1 . 2]" 1
20 1 10 ASN HB3 1 11 TYR H . . 4.550 3.902 2.935 4.398 . 0 0 "[ . 1 . 2]" 1
21 1 11 TYR H 1 11 TYR HB3 . . 3.600 3.003 2.833 3.503 . 0 0 "[ . 1 . 2]" 1
22 1 11 TYR H 1 11 TYR HB2 . . 3.600 2.799 2.443 3.148 . 0 0 "[ . 1 . 2]" 1
23 1 11 TYR HB2 1 12 GLY H . . 4.160 3.922 3.713 4.164 0.004 20 0 "[ . 1 . 2]" 1
24 1 10 ASN H 1 10 ASN HB2 . . 3.660 2.978 2.241 3.593 . 0 0 "[ . 1 . 2]" 1
25 1 6 ALA H 1 6 ALA MB . . 3.150 2.231 2.083 2.282 . 0 0 "[ . 1 . 2]" 1
26 1 4 ASN HB3 1 6 ALA H . . 4.260 2.447 2.415 2.454 . 0 0 "[ . 1 . 2]" 1
27 1 4 ASN HB2 1 6 ALA H . . 4.390 3.868 3.840 3.873 . 0 0 "[ . 1 . 2]" 1
28 1 11 TYR HB3 1 12 GLY H . . 4.160 3.113 2.239 3.509 . 0 0 "[ . 1 . 2]" 1
29 1 10 ASN H 1 10 ASN HB3 . . 3.660 2.874 2.309 3.582 . 0 0 "[ . 1 . 2]" 1
30 1 9 PRO HA 1 10 ASN H . . 3.080 2.624 2.557 2.640 . 0 0 "[ . 1 . 2]" 1
31 1 11 TYR HA 1 12 GLY H . . 2.780 2.451 2.292 2.582 . 0 0 "[ . 1 . 2]" 1
32 1 10 ASN HB2 1 11 TYR H . . 4.550 3.742 2.829 4.551 0.001 11 0 "[ . 1 . 2]" 1
33 1 10 ASN HA 1 11 TYR H . . 3.260 2.182 2.139 2.307 . 0 0 "[ . 1 . 2]" 1
34 1 7 CYS H 1 7 CYS HB2 . . 3.520 2.137 2.126 2.172 . 0 0 "[ . 1 . 2]" 1
35 1 7 CYS H 1 7 CYS HB3 . . 3.520 3.451 3.438 3.485 . 0 0 "[ . 1 . 2]" 1
36 1 7 CYS HB2 1 8 GLY H . . 4.220 3.097 3.045 3.115 . 0 0 "[ . 1 . 2]" 1
37 1 7 CYS HB3 1 8 GLY H . . 4.220 3.444 3.423 3.507 . 0 0 "[ . 1 . 2]" 1
38 1 1 ILE HA 1 11 TYR QE . . 4.220 2.753 2.068 4.151 . 0 0 "[ . 1 . 2]" 1
39 1 11 TYR QD 1 12 GLY HA2 . . 5.090 4.775 4.192 5.036 . 0 0 "[ . 1 . 2]" 1
40 1 11 TYR QD 1 12 GLY HA3 . . 5.090 4.302 3.880 4.715 . 0 0 "[ . 1 . 2]" 1
41 1 1 ILE HA 1 11 TYR QD . . 4.050 3.774 2.638 4.052 0.002 14 0 "[ . 1 . 2]" 1
42 1 11 TYR HA 1 11 TYR QD . . 3.770 2.517 2.184 2.910 . 0 0 "[ . 1 . 2]" 1
43 1 11 TYR H 1 11 TYR QD . . 4.610 4.313 3.937 4.464 . 0 0 "[ . 1 . 2]" 1
44 1 4 ASN H 1 4 ASN HD21 . . 2.550 2.530 2.514 2.555 0.005 20 0 "[ . 1 . 2]" 1
45 1 3 CYS H 1 4 ASN HD21 . . 5.060 2.911 2.873 2.961 . 0 0 "[ . 1 . 2]" 1
46 1 2 CYS HB2 1 3 CYS H . . 5.120 4.424 4.406 4.451 . 0 0 "[ . 1 . 2]" 1
47 1 1 ILE MG 1 2 CYS H . . 5.130 3.790 3.542 4.328 . 0 0 "[ . 1 . 2]" 1
48 1 9 PRO QG 1 10 ASN H . . 4.730 3.781 3.752 3.899 . 0 0 "[ . 1 . 2]" 1
49 1 9 PRO HB3 1 10 ASN H . . 4.680 3.222 3.208 3.281 . 0 0 "[ . 1 . 2]" 1
50 1 4 ASN HA 1 6 ALA H . . 4.720 4.257 4.244 4.260 . 0 0 "[ . 1 . 2]" 1
51 1 11 TYR HA 1 13 CYS H . . 5.160 5.013 4.560 5.172 0.012 20 0 "[ . 1 . 2]" 1
52 1 5 PRO HA 1 7 CYS H . . 4.520 4.423 4.392 4.486 . 0 0 "[ . 1 . 2]" 1
53 1 4 ASN HB2 1 7 CYS H . . 4.800 2.981 2.937 3.017 . 0 0 "[ . 1 . 2]" 1
54 1 6 ALA MB 1 7 CYS H . . 3.750 2.744 2.719 2.837 . 0 0 "[ . 1 . 2]" 1
55 1 6 ALA MB 1 8 GLY H . . 4.640 4.463 4.459 4.470 . 0 0 "[ . 1 . 2]" 1
56 1 6 ALA HA 1 8 GLY H . . 4.570 4.037 4.035 4.051 . 0 0 "[ . 1 . 2]" 1
57 1 5 PRO HA 1 8 GLY H . . 4.430 3.796 3.758 3.845 . 0 0 "[ . 1 . 2]" 1
58 1 4 ASN HA 1 4 ASN HD21 . . 4.800 2.730 2.620 2.898 . 0 0 "[ . 1 . 2]" 1
59 1 3 CYS HA 1 4 ASN HD21 . . 4.720 4.658 4.617 4.715 . 0 0 "[ . 1 . 2]" 1
60 1 3 CYS HB2 1 4 ASN H . . 4.890 4.460 4.110 4.534 . 0 0 "[ . 1 . 2]" 1
61 1 2 CYS HB2 1 4 ASN H . . 5.160 4.706 4.702 4.710 . 0 0 "[ . 1 . 2]" 1
62 1 9 PRO HB2 1 10 ASN HA . . 4.850 4.506 4.492 4.569 . 0 0 "[ . 1 . 2]" 1
63 1 1 ILE MG 1 12 GLY QA . . 4.350 4.225 3.710 4.351 0.001 17 0 "[ . 1 . 2]" 1
64 1 2 CYS QB 1 3 CYS H . . 4.340 3.868 3.861 3.872 . 0 0 "[ . 1 . 2]" 1
65 1 2 CYS QB 1 4 ASN H . . 4.370 3.739 3.651 3.794 . 0 0 "[ . 1 . 2]" 1
66 1 3 CYS H 1 3 CYS QB . . 3.100 2.755 2.448 2.927 . 0 0 "[ . 1 . 2]" 1
67 1 3 CYS H 1 11 TYR QB . . 5.120 4.515 4.189 5.026 . 0 0 "[ . 1 . 2]" 1
68 1 3 CYS QB 1 11 TYR QB . . 2.980 2.651 2.077 2.980 . 0 0 "[ . 1 . 2]" 1
69 1 4 ASN H 1 5 PRO QD . . 4.860 4.363 4.362 4.364 . 0 0 "[ . 1 . 2]" 1
70 1 4 ASN H 1 7 CYS QB . . 4.050 2.538 2.483 2.578 . 0 0 "[ . 1 . 2]" 1
71 1 4 ASN HA 1 5 PRO QD . . 2.620 2.165 2.163 2.171 . 0 0 "[ . 1 . 2]" 1
72 1 4 ASN HB3 1 5 PRO QD . . 3.310 1.986 1.982 1.988 . 0 0 "[ . 1 . 2]" 1
73 1 5 PRO QG 1 6 ALA H . . 3.780 2.360 2.353 2.392 . 0 0 "[ . 1 . 2]" 1
74 1 5 PRO QD 1 6 ALA H . . 3.790 2.602 2.601 2.605 . 0 0 "[ . 1 . 2]" 1
75 1 7 CYS H 1 7 CYS QB . . 2.980 2.118 2.107 2.152 . 0 0 "[ . 1 . 2]" 1
76 1 7 CYS QB 1 8 GLY H . . 3.640 2.885 2.870 2.890 . 0 0 "[ . 1 . 2]" 1
77 1 10 ASN H 1 10 ASN QB . . 3.180 2.358 2.205 2.567 . 0 0 "[ . 1 . 2]" 1
78 1 10 ASN H 1 10 ASN QD . . 4.380 3.604 1.973 4.372 . 0 0 "[ . 1 . 2]" 1
79 1 10 ASN HA 1 10 ASN QD . . 4.030 3.784 2.900 4.025 . 0 0 "[ . 1 . 2]" 1
80 1 10 ASN QB 1 11 TYR H . . 3.890 3.250 2.771 3.869 . 0 0 "[ . 1 . 2]" 1
81 1 11 TYR H 1 11 TYR QB . . 3.150 2.562 2.325 2.806 . 0 0 "[ . 1 . 2]" 1
82 1 11 TYR QB 1 12 GLY H . . 3.440 2.992 2.221 3.308 . 0 0 "[ . 1 . 2]" 1
83 1 11 TYR QB 1 13 CYS H . . 5.070 3.885 2.915 4.569 . 0 0 "[ . 1 . 2]" 1
84 1 11 TYR QD 1 12 GLY QA . . 4.240 3.994 3.690 4.240 . 0 0 "[ . 1 . 2]" 1
85 1 12 GLY QA 1 13 CYS H . . 3.000 2.354 2.237 2.659 . 0 0 "[ . 1 . 2]" 1
86 1 13 CYS H 1 13 CYS QB . . 3.120 2.503 2.130 3.122 0.002 14 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 99
_Distance_constraint_stats_list.Viol_total 145.942
_Distance_constraint_stats_list.Viol_max 0.104
_Distance_constraint_stats_list.Viol_rms 0.0455
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0608
_Distance_constraint_stats_list.Viol_average_violations_only 0.0737
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 CYS 4.080 0.104 15 0 "[ . 1 . 2]"
1 3 CYS 3.217 0.103 20 0 "[ . 1 . 2]"
1 7 CYS 4.080 0.104 15 0 "[ . 1 . 2]"
1 13 CYS 3.217 0.103 20 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 CYS SG 1 13 CYS SG . . 2.000 2.045 1.999 2.100 0.100 19 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 13 CYS CB . . 3.000 3.087 3.038 3.103 0.103 20 0 "[ . 1 . 2]" 2
3 1 3 CYS CB 1 13 CYS SG . . 3.000 3.028 2.999 3.100 0.100 6 0 "[ . 1 . 2]" 2
4 1 2 CYS SG 1 7 CYS SG . . 2.000 2.101 2.099 2.102 0.102 20 0 "[ . 1 . 2]" 2
5 1 2 CYS SG 1 7 CYS CB . . 3.000 3.000 2.999 3.000 0.000 10 0 "[ . 1 . 2]" 2
6 1 2 CYS CB 1 7 CYS SG . . 3.000 3.103 3.102 3.104 0.104 15 0 "[ . 1 . 2]" 2
stop_
save_
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