NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
621378 |
5lue   |
34039 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lue
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 6
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 3.848
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0176
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.1924
_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 5 ASN 0.192 0.192 1 0 "[ . 1 . 2]"
1 61 ASN 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 61 ASN HA 1 61 ASN HD22 . . 5.500 5.439 5.405 5.445 . 0 0 "[ . 1 . 2]" 1
2 1 61 ASN HB3 1 61 ASN HD22 . . 4.260 3.605 3.534 3.706 . 0 0 "[ . 1 . 2]" 1
3 1 61 ASN HB3 1 61 ASN HD21 . . 3.520 2.480 2.316 2.697 . 0 0 "[ . 1 . 2]" 1
4 1 5 ASN HB2 1 5 ASN HD21 . . 3.520 3.464 3.432 3.712 0.192 1 0 "[ . 1 . 2]" 1
5 1 5 ASN HB3 1 5 ASN HD22 . . 3.920 3.027 2.337 3.289 . 0 0 "[ . 1 . 2]" 1
6 1 5 ASN HA 1 5 ASN HD22 . . 5.500 4.408 4.378 4.538 . 0 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 66
_Distance_constraint_stats_list.Viol_count 1320
_Distance_constraint_stats_list.Viol_total 130354.375
_Distance_constraint_stats_list.Viol_max 8.000
_Distance_constraint_stats_list.Viol_rms 1.5197
_Distance_constraint_stats_list.Viol_average_all_restraints 4.9377
_Distance_constraint_stats_list.Viol_average_violations_only 4.9377
_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 1 MET 265.495 6.107 19 20 [*************-****+*]
1 2 LEU 286.111 6.450 19 20 [*********-********+*]
1 3 LYS 632.475 7.162 11 20 [**********+******-**]
1 5 ASN 208.735 4.845 11 20 [**********+****-****]
1 10 ILE 208.735 4.845 11 20 [**********+****-****]
1 12 TYR 632.475 7.162 11 20 [**********+******-**]
1 14 THR 265.495 6.107 19 20 [*************-****+*]
1 15 CYS 209.181 4.393 2 20 [*+***-**************]
1 18 GLY 209.181 4.393 2 20 [*+***-**************]
1 19 LYS 259.177 5.547 9 20 [******-*+***********]
1 20 ASN 487.299 6.735 19 20 [*******-**********+*]
1 21 LEU 658.448 6.985 16 20 [-**************+****]
1 22 CYS 761.962 8.000 8 20 [*******+*********-**]
1 23 TYR 710.942 7.867 2 20 [-+******************]
1 24 LYS 645.636 7.938 18 20 [***-*************+**]
1 25 MET 655.152 6.908 9 20 [********+**-********]
1 27 MET 353.491 6.944 17 20 [-***************+***]
1 34 PRO 82.305 4.166 14 20 [*-***********+******]
1 35 VAL 563.332 7.938 18 20 [***-*************+**]
1 37 ARG 761.962 8.000 8 20 [*******+*********-**]
1 39 CYS 746.476 6.735 19 20 [*******-**********+*]
1 46 ASN 265.958 6.833 18 20 [***-*************+**]
1 48 LEU 353.491 6.944 17 20 [-***************+***]
1 49 LEU 265.958 6.833 18 20 [***-*************+**]
1 50 VAL 655.152 6.908 9 20 [********+**-********]
1 52 TYR 710.942 7.867 2 20 [-+******************]
1 54 CYS 776.102 6.985 16 20 [-**************+****]
1 56 ASN 117.654 2.840 2 20 [-+******************]
1 58 ASP 286.111 6.450 19 20 [*********-********+*]
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 LYS H 1 12 TYR O . . 2.200 8.918 8.609 9.362 7.162 11 20 [**********+******-**] 2
2 1 3 LYS H 1 12 TYR C . . 3.500 8.122 7.907 8.539 5.039 11 20 [**********+**-******] 2
3 1 3 LYS N 1 12 TYR O . . 3.300 8.297 8.038 8.680 5.380 11 20 [**********+******-**] 2
4 1 5 ASN H 1 10 ILE O . . 2.200 6.396 5.884 7.045 4.845 11 20 [**********+****-****] 2
5 1 5 ASN H 1 10 ILE C . . 3.500 7.270 6.848 7.883 4.383 11 20 [**********+****-****] 2
6 1 5 ASN N 1 10 ILE O . . 3.300 5.770 5.330 6.327 3.027 11 20 [**********+****-****] 2
7 1 3 LYS O 1 12 TYR H . . 2.200 8.503 8.179 9.013 6.813 15 20 [**************+**-**] 2
8 1 3 LYS C 1 12 TYR H . . 3.500 7.777 7.573 8.186 4.686 15 20 [**************+**-**] 2
9 1 3 LYS O 1 12 TYR N . . 3.300 8.006 7.717 8.516 5.216 15 20 [**************+**-**] 2
10 1 1 MET O 1 14 THR H . . 2.200 7.504 7.130 8.307 6.107 19 20 [*************-****+*] 2
11 1 1 MET C 1 14 THR H . . 3.500 7.945 7.654 8.371 4.871 19 20 [*******-**********+*] 2
12 1 1 MET O 1 14 THR N . . 3.300 6.825 6.440 7.600 4.300 19 20 [*************-****+*] 2
13 1 15 CYS O 1 18 GLY H . . 2.200 6.394 6.176 6.593 4.393 2 20 [*+***-**************] 2
14 1 15 CYS C 1 18 GLY H . . 3.500 6.563 6.372 6.728 3.228 2 20 [*+***-**************] 2
15 1 15 CYS O 1 18 GLY N . . 3.300 6.503 6.360 6.632 3.332 9 20 [*****-**+***********] 2
16 1 19 LYS H 1 39 CYS O . . 2.200 7.494 7.253 7.747 5.547 9 20 [******-*+***********] 2
17 1 19 LYS H 1 39 CYS C . . 3.500 7.075 6.881 7.221 3.721 4 20 [***+**-*************] 2
18 1 19 LYS N 1 39 CYS O . . 3.300 7.390 7.209 7.621 4.321 9 20 [********+********-**] 2
19 1 20 ASN H 1 39 CYS O . . 2.200 6.160 6.015 6.309 4.109 9 20 [*******-+***********] 2
20 1 20 ASN H 1 39 CYS C . . 3.500 5.228 5.113 5.340 1.840 17 20 [*******-********+***] 2
21 1 20 ASN N 1 39 CYS O . . 3.300 6.777 6.590 6.990 3.690 9 20 [*******-+***********] 2
22 1 21 LEU H 1 54 CYS O . . 2.200 9.136 9.021 9.185 6.985 16 20 [-**************+****] 2
23 1 21 LEU H 1 54 CYS C . . 3.500 8.075 7.949 8.139 4.639 16 20 [-**************+****] 2
24 1 21 LEU N 1 54 CYS O . . 3.300 8.805 8.704 8.890 5.590 8 20 [-******+************] 2
25 1 22 CYS H 1 37 ARG O . . 2.200 10.111 9.996 10.200 8.000 8 20 [*******+********-***] 2
26 1 22 CYS H 1 37 ARG C . . 3.500 9.101 9.034 9.170 5.670 8 20 [*******+********-***] 2
27 1 22 CYS N 1 37 ARG O . . 3.300 9.365 9.262 9.430 6.130 8 20 [*******+********-***] 2
28 1 23 TYR H 1 52 TYR O . . 2.200 9.251 9.144 9.576 7.376 2 20 [-+******************] 2
29 1 23 TYR H 1 52 TYR C . . 3.500 8.380 8.256 8.676 5.176 2 20 [-+******************] 2
30 1 23 TYR N 1 52 TYR O . . 3.300 8.574 8.471 8.820 5.520 2 20 [-+******************] 2
31 1 24 LYS H 1 35 VAL O . . 2.200 9.992 9.869 10.138 7.938 18 20 [********-********+**] 2
32 1 24 LYS H 1 35 VAL C . . 3.500 9.029 8.912 9.182 5.682 18 20 [**************-**+**] 2
33 1 24 LYS N 1 35 VAL O . . 3.300 9.261 9.122 9.410 6.110 18 20 [********-********+**] 2
34 1 25 MET H 1 50 VAL O . . 2.200 8.973 8.817 9.108 6.908 9 20 [********+**-********] 2
35 1 25 MET H 1 50 VAL C . . 3.500 8.198 8.054 8.325 4.825 9 20 [********+**-********] 2
36 1 25 MET N 1 50 VAL O . . 3.300 8.201 8.045 8.360 5.060 2 20 [*+*********-********] 2
37 1 27 MET H 1 48 LEU O . . 2.200 9.038 8.801 9.144 6.944 17 20 [-***************+***] 2
38 1 27 MET H 1 48 LEU C . . 3.500 9.403 9.261 9.474 5.974 17 20 [-***************+***] 2
39 1 27 MET N 1 48 LEU O . . 3.300 8.234 8.035 8.329 5.029 17 20 [-***************+***] 2
40 1 24 LYS O 1 34 PRO N . . 3.300 7.415 7.319 7.466 4.166 14 20 [*-***********+******] 2
41 1 24 LYS O 1 35 VAL H . . 2.200 5.956 5.880 6.065 3.865 18 20 [***-*************+**] 2
42 1 24 LYS C 1 35 VAL H . . 3.500 5.121 5.041 5.240 1.740 18 20 [***-*************+**] 2
43 1 24 LYS O 1 35 VAL N . . 3.300 6.807 6.729 6.900 3.600 18 20 [-****************+**] 2
44 1 22 CYS O 1 37 ARG H . . 2.200 9.676 9.515 9.782 7.582 2 20 [*+***************-**] 2
45 1 22 CYS C 1 37 ARG H . . 3.500 8.887 8.805 8.961 5.461 6 20 [*****+***********-**] 2
46 1 22 CYS O 1 37 ARG N . . 3.300 8.958 8.865 9.058 5.758 16 20 [***************+*-**] 2
47 1 20 ASN O 1 39 CYS H . . 2.200 8.373 8.066 8.935 6.735 19 20 [*******-**********+*] 2
48 1 20 ASN C 1 39 CYS H . . 3.500 8.156 7.959 8.431 4.931 19 20 [*******-**********+*] 2
49 1 20 ASN O 1 39 CYS N . . 3.300 7.670 7.384 8.196 4.896 19 20 [**********-*******+*] 2
50 1 46 ASN H 1 49 LEU C . . 3.500 10.012 9.987 10.060 6.560 18 20 [***-*************+**] 2
51 1 46 ASN N 1 49 LEU O . . 3.300 10.086 10.051 10.133 6.833 18 20 [*******-*********+**] 2
52 1 25 MET O 1 50 VAL H . . 2.200 8.968 8.831 9.084 6.884 9 20 [********+**-********] 2
53 1 25 MET C 1 50 VAL H . . 3.500 8.044 7.911 8.153 4.653 9 20 [********+**-********] 2
54 1 25 MET O 1 50 VAL N . . 3.300 8.373 8.248 8.485 5.185 9 20 [********+**-********] 2
55 1 23 TYR O 1 52 TYR H . . 2.200 9.727 9.602 10.067 7.867 2 20 [*+-*****************] 2
56 1 23 TYR C 1 52 TYR H . . 3.500 8.720 8.609 9.009 5.509 2 20 [*+*************-****] 2
57 1 23 TYR O 1 52 TYR N . . 3.300 8.895 8.769 9.227 5.927 2 20 [*+-*****************] 2
58 1 21 LEU O 1 54 CYS H . . 2.200 8.766 8.672 8.870 6.670 2 20 [*+********-*********] 2
59 1 21 LEU C 1 54 CYS H . . 3.500 8.062 8.002 8.148 4.648 3 20 [**+*******-*********] 2
60 1 21 LEU O 1 54 CYS N . . 3.300 8.078 7.980 8.179 4.879 19 20 [**********-*******+*] 2
61 1 54 CYS O 1 56 ASN H . . 2.200 4.993 4.834 5.040 2.840 2 20 [-+******************] 2
62 1 54 CYS C 1 56 ASN H . . 3.500 4.887 4.777 4.923 1.423 15 20 [-*************+*****] 2
63 1 54 CYS O 1 56 ASN N . . 3.300 5.002 4.906 5.043 1.743 2 20 [*+***************-**] 2
64 1 2 LEU O 1 58 ASP H . . 2.200 8.345 8.109 8.650 6.450 19 20 [****************-*+*] 2
65 1 2 LEU C 1 58 ASP H . . 3.500 7.139 6.894 7.447 3.947 19 20 [*********-********+*] 2
66 1 2 LEU O 1 58 ASP N . . 3.300 7.822 7.545 8.188 4.888 6 20 [*****+**********-***] 2
stop_
save_
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