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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385178 |
1kwe   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kwe
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 54
_Distance_constraint_stats_list.Viol_count 181
_Distance_constraint_stats_list.Viol_total 565.359
_Distance_constraint_stats_list.Viol_max 0.714
_Distance_constraint_stats_list.Viol_rms 0.1567
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0865
_Distance_constraint_stats_list.Viol_average_violations_only 0.2840
_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 PRO 0.000 0.000 . 0 "[ . 1 ]"
1 2 CYS 1.083 0.229 1 0 "[ . 1 ]"
1 3 SER 6.500 0.533 7 3 "[- . + *1 ]"
1 4 ILE 13.860 0.576 9 4 "[- . * +* ]"
1 5 CYS 8.982 0.455 10 0 "[ . 1 ]"
1 6 SER 6.564 0.457 9 0 "[ . 1 ]"
1 7 ASN 6.409 0.714 8 1 "[ . + 1 ]"
1 8 ASN 2.568 0.714 8 2 "[ . + - ]"
1 9 PRO 1.336 0.583 10 1 "[ . + ]"
1 10 THR 4.210 0.424 10 0 "[ . 1 ]"
1 11 CYS 5.516 0.448 10 0 "[ . 1 ]"
1 12 TRP 10.116 0.448 10 0 "[ . 1 ]"
1 13 ALA 9.022 0.512 3 1 "[ + . 1 ]"
1 14 ILE 12.118 0.699 7 4 "[ ** - + 1 ]"
1 15 CYS 8.360 0.570 2 2 "[ + - 1 ]"
1 16 LYS 2.532 0.431 5 0 "[ . 1 ]"
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 PRO HA 1 2 CYS H 3.090 . 3.090 2.157 2.143 2.165 . 0 0 "[ . 1 ]" 1
2 1 1 PRO QG 1 2 CYS H 5.150 . 5.150 4.597 4.575 4.767 . 0 0 "[ . 1 ]" 1
3 1 2 CYS H 1 3 SER H 4.110 . 4.110 4.178 3.917 4.339 0.229 1 0 "[ . 1 ]" 1
4 1 2 CYS HA 1 3 SER H 2.890 . 2.890 2.166 2.118 2.323 . 0 0 "[ . 1 ]" 1
5 1 2 CYS QB 1 3 SER H 4.460 . 4.460 3.611 3.115 3.988 . 0 0 "[ . 1 ]" 1
6 1 3 SER H 1 3 SER QB 3.710 . 3.710 2.501 2.305 2.669 . 0 0 "[ . 1 ]" 1
7 1 3 SER H 1 4 ILE H 3.920 . 3.920 2.883 2.820 2.996 . 0 0 "[ . 1 ]" 1
8 1 3 SER HA 1 4 ILE H 3.060 . 3.060 3.553 3.511 3.593 0.533 7 3 "[- . + *1 ]" 1
9 1 3 SER QB 1 4 ILE H 4.190 . 4.190 2.989 2.553 3.539 . 0 0 "[ . 1 ]" 1
10 1 4 ILE H 1 4 ILE HB 3.210 . 3.210 3.045 2.734 3.786 0.576 9 3 "[ . - +* ]" 1
11 1 4 ILE H 1 5 CYS H 3.440 . 3.440 3.793 3.666 3.895 0.455 10 0 "[ . 1 ]" 1
12 1 4 ILE HA 1 5 CYS H 2.740 . 2.740 2.269 2.202 2.367 . 0 0 "[ . 1 ]" 1
13 1 4 ILE HB 1 5 CYS H 4.150 . 4.150 4.400 4.051 4.561 0.411 11 0 "[ . 1 ]" 1
14 1 5 CYS H 1 5 CYS QB 3.520 . 3.520 2.833 2.695 3.022 . 0 0 "[ . 1 ]" 1
15 1 5 CYS H 1 6 SER H 3.530 . 3.530 3.711 3.612 3.826 0.296 10 0 "[ . 1 ]" 1
16 1 5 CYS HA 1 6 SER H 2.970 . 2.970 2.128 2.085 2.199 . 0 0 "[ . 1 ]" 1
17 1 5 CYS QB 1 6 SER H 3.890 . 3.890 3.843 3.630 3.972 0.082 6 0 "[ . 1 ]" 1
18 1 5 CYS QB 1 12 TRP HD1 4.220 . 4.220 2.446 2.105 3.631 . 0 0 "[ . 1 ]" 1
19 1 5 CYS QB 1 12 TRP HE1 4.370 . 4.370 3.904 3.613 4.178 . 0 0 "[ . 1 ]" 1
20 1 6 SER H 1 6 SER HA 3.050 . 3.050 3.018 2.975 3.068 0.018 5 0 "[ . 1 ]" 1
21 1 6 SER H 1 6 SER QB 3.910 . 3.910 3.008 2.404 3.361 . 0 0 "[ . 1 ]" 1
22 1 6 SER H 1 7 ASN H 3.650 . 3.650 2.980 2.013 4.107 0.457 9 0 "[ . 1 ]" 1
23 1 6 SER HA 1 7 ASN H 3.140 . 3.140 3.015 2.045 3.593 0.453 2 0 "[ . 1 ]" 1
24 1 6 SER QB 1 7 ASN H 3.840 . 3.840 3.200 2.559 3.795 . 0 0 "[ . 1 ]" 1
25 1 7 ASN H 1 7 ASN HA 2.980 . 2.980 2.746 2.291 3.044 0.064 5 0 "[ . 1 ]" 1
26 1 7 ASN H 1 7 ASN QB 3.880 . 3.880 2.964 2.352 3.643 . 0 0 "[ . 1 ]" 1
27 1 7 ASN H 1 8 ASN H 3.350 . 3.350 3.390 2.744 4.064 0.714 8 1 "[ . + 1 ]" 1
28 1 7 ASN HA 1 8 ASN H 3.590 . 3.590 2.547 2.080 3.594 0.004 7 0 "[ . 1 ]" 1
29 1 8 ASN H 1 9 PRO QD 3.510 . 3.510 3.295 2.902 3.578 0.068 7 0 "[ . 1 ]" 1
30 1 8 ASN HA 1 9 PRO QD 3.120 . 3.120 2.412 2.200 3.703 0.583 10 1 "[ . + ]" 1
31 1 9 PRO HA 1 10 THR H 3.330 . 3.330 2.627 2.105 3.507 0.177 5 0 "[ . 1 ]" 1
32 1 9 PRO QB 1 10 THR H 3.980 . 3.980 3.479 3.026 3.751 . 0 0 "[ . 1 ]" 1
33 1 10 THR H 1 11 CYS H 2.990 . 2.990 2.708 2.329 3.414 0.424 10 0 "[ . 1 ]" 1
34 1 10 THR HA 1 11 CYS H 3.690 . 3.690 3.612 3.519 3.656 . 0 0 "[ . 1 ]" 1
35 1 10 THR HA 1 12 TRP H 4.050 . 4.050 4.218 4.086 4.447 0.397 10 0 "[ . 1 ]" 1
36 1 10 THR HB 1 11 CYS H 3.460 . 3.460 3.218 2.502 3.863 0.403 2 0 "[ . 1 ]" 1
37 1 11 CYS H 1 11 CYS QB 3.690 . 3.690 2.546 2.339 2.684 . 0 0 "[ . 1 ]" 1
38 1 11 CYS H 1 12 TRP H 3.340 . 3.340 2.982 2.612 3.217 . 0 0 "[ . 1 ]" 1
39 1 11 CYS HA 1 12 TRP H 3.040 . 3.040 3.388 3.308 3.488 0.448 10 0 "[ . 1 ]" 1
40 1 11 CYS QB 1 12 TRP H 4.020 . 4.020 3.703 2.938 3.872 . 0 0 "[ . 1 ]" 1
41 1 12 TRP H 1 12 TRP QB 3.890 . 3.890 2.359 2.275 2.443 . 0 0 "[ . 1 ]" 1
42 1 12 TRP H 1 13 ALA H 3.250 . 3.250 2.822 2.718 3.003 . 0 0 "[ . 1 ]" 1
43 1 12 TRP HA 1 13 ALA H 3.180 . 3.180 3.555 3.542 3.570 0.390 7 0 "[ . 1 ]" 1
44 1 12 TRP QB 1 13 ALA H 4.610 . 4.610 2.672 2.570 2.763 . 0 0 "[ . 1 ]" 1
45 1 12 TRP HE3 1 13 ALA HA 4.230 . 4.230 3.433 2.763 4.531 0.301 2 0 "[ . 1 ]" 1
46 1 13 ALA H 1 14 ILE H 3.020 . 3.020 2.888 2.803 2.964 . 0 0 "[ . 1 ]" 1
47 1 13 ALA HA 1 14 ILE H 3.080 . 3.080 3.497 3.416 3.592 0.512 3 1 "[ + . 1 ]" 1
48 1 14 ILE H 1 14 ILE HB 3.240 . 3.240 3.274 2.586 3.939 0.699 7 1 "[ . + 1 ]" 1
49 1 14 ILE H 1 15 CYS H 3.240 . 3.240 3.407 2.676 3.593 0.353 6 0 "[ . 1 ]" 1
50 1 14 ILE HA 1 15 CYS H 2.990 . 2.990 2.384 2.101 3.560 0.570 2 2 "[ + - 1 ]" 1
51 1 14 ILE HB 1 15 CYS H 4.150 . 4.150 4.154 2.497 4.480 0.330 8 0 "[ . 1 ]" 1
52 1 15 CYS H 1 16 LYS H 4.020 . 4.020 4.250 4.110 4.451 0.431 5 0 "[ . 1 ]" 1
53 1 15 CYS HA 1 16 LYS H 2.690 . 2.690 2.118 2.089 2.169 . 0 0 "[ . 1 ]" 1
54 1 15 CYS QB 1 16 LYS H 4.310 . 4.310 3.679 3.245 4.008 . 0 0 "[ . 1 ]" 1
stop_
save_
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