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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385184 |
1kwd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kwd
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 286
_Distance_constraint_stats_list.Viol_total 1355.361
_Distance_constraint_stats_list.Viol_max 0.894
_Distance_constraint_stats_list.Viol_rms 0.1737
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0980
_Distance_constraint_stats_list.Viol_average_violations_only 0.2962
_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 3.623 0.392 7 0 "[ . 1 . ]"
1 3 SER 14.177 0.707 7 16 [******+*******-*]
1 4 ILE 24.376 0.707 7 16 [****-*+*********]
1 5 CYS 19.409 0.894 16 12 "[** *-****1 ***.+]"
1 6 SER 15.357 0.894 16 6 "[* * -1 * *.+]"
1 7 ASN 8.965 0.566 1 1 "[+ . 1 . ]"
1 8 ASN 1.728 0.245 8 0 "[ . 1 . ]"
1 9 PRO 2.341 0.248 16 0 "[ . 1 . ]"
1 10 THR 8.007 0.570 16 1 "[ . 1 .+]"
1 11 CYS 8.862 0.570 16 1 "[ . 1 .+]"
1 12 TRP 14.665 0.588 16 1 "[ . 1 .+]"
1 13 ALA 11.546 0.588 16 1 "[ . 1 .+]"
1 14 ILE 16.805 0.544 2 3 "[ + . 1 - * ]"
1 15 CYS 12.011 0.543 15 2 "[ . 1 - + ]"
1 16 LYS 2.624 0.362 6 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 2.167 2.155 2.181 . 0 0 "[ . 1 . ]" 1
2 1 1 PRO QG 1 2 CYS H 5.150 . 5.150 4.592 4.568 4.693 . 0 0 "[ . 1 . ]" 1
3 1 2 CYS H 1 3 SER H 4.110 . 4.110 4.336 4.204 4.502 0.392 7 0 "[ . 1 . ]" 1
4 1 2 CYS HA 1 3 SER H 2.890 . 2.890 2.123 2.097 2.142 . 0 0 "[ . 1 . ]" 1
5 1 2 CYS QB 1 3 SER H 4.460 . 4.460 3.527 3.051 3.880 . 0 0 "[ . 1 . ]" 1
6 1 3 SER H 1 3 SER QB 3.710 . 3.710 2.370 2.228 2.573 . 0 0 "[ . 1 . ]" 1
7 1 3 SER H 1 4 ILE H 3.920 . 3.920 4.580 4.511 4.627 0.707 7 16 [******+*******-*] 1
8 1 3 SER HA 1 4 ILE H 3.060 . 3.060 2.144 2.086 2.282 . 0 0 "[ . 1 . ]" 1
9 1 3 SER QB 1 4 ILE H 4.190 . 4.190 3.251 2.761 3.642 . 0 0 "[ . 1 . ]" 1
10 1 4 ILE H 1 4 ILE HB 3.210 . 3.210 3.053 2.702 3.778 0.568 11 5 "[ . *-*1+ * ]" 1
11 1 4 ILE H 1 5 CYS H 3.440 . 3.440 3.950 3.859 4.000 0.560 7 11 "[** *-*+* 1 ***.*]" 1
12 1 4 ILE HA 1 5 CYS H 2.740 . 2.740 2.139 2.097 2.205 . 0 0 "[ . 1 . ]" 1
13 1 4 ILE HB 1 5 CYS H 4.150 . 4.150 4.294 3.938 4.432 0.282 1 0 "[ . 1 . ]" 1
14 1 5 CYS H 1 5 CYS QB 3.520 . 3.520 2.482 2.294 2.706 . 0 0 "[ . 1 . ]" 1
15 1 5 CYS H 1 6 SER H 3.530 . 3.530 4.025 3.862 4.424 0.894 16 6 "[* * -1 * *.+]" 1
16 1 5 CYS HA 1 6 SER H 2.970 . 2.970 2.105 2.008 2.221 . 0 0 "[ . 1 . ]" 1
17 1 5 CYS QB 1 6 SER H 3.890 . 3.890 3.739 3.408 3.977 0.087 4 0 "[ . 1 . ]" 1
18 1 5 CYS QB 1 12 TRP HD1 4.220 . 4.220 2.368 2.150 2.706 . 0 0 "[ . 1 . ]" 1
19 1 5 CYS QB 1 12 TRP HE1 4.370 . 4.370 3.982 3.680 4.290 . 0 0 "[ . 1 . ]" 1
20 1 6 SER H 1 6 SER HA 3.050 . 3.050 3.010 2.969 3.079 0.029 14 0 "[ . 1 . ]" 1
21 1 6 SER H 1 6 SER QB 3.910 . 3.910 2.585 2.360 3.274 . 0 0 "[ . 1 . ]" 1
22 1 6 SER H 1 7 ASN H 3.650 . 3.650 3.363 2.646 4.216 0.566 1 1 "[+ . 1 . ]" 1
23 1 6 SER HA 1 7 ASN H 3.140 . 3.140 2.926 2.046 3.599 0.459 10 0 "[ . 1 . ]" 1
24 1 6 SER QB 1 7 ASN H 3.840 . 3.840 3.295 2.503 3.913 0.073 5 0 "[ . 1 . ]" 1
25 1 7 ASN H 1 7 ASN HA 2.980 . 2.980 2.716 2.302 3.037 0.057 4 0 "[ . 1 . ]" 1
26 1 7 ASN H 1 7 ASN QB 3.880 . 3.880 3.106 2.832 3.553 . 0 0 "[ . 1 . ]" 1
27 1 7 ASN H 1 8 ASN H 3.350 . 3.350 3.455 3.327 3.595 0.245 8 0 "[ . 1 . ]" 1
28 1 7 ASN HA 1 8 ASN H 3.590 . 3.590 2.201 2.151 2.245 . 0 0 "[ . 1 . ]" 1
29 1 8 ASN H 1 9 PRO QD 3.510 . 3.510 3.300 3.136 3.518 0.008 11 0 "[ . 1 . ]" 1
30 1 8 ASN HA 1 9 PRO QD 3.120 . 3.120 2.323 2.198 2.348 . 0 0 "[ . 1 . ]" 1
31 1 9 PRO HA 1 10 THR H 3.330 . 3.330 3.281 2.253 3.578 0.248 16 0 "[ . 1 . ]" 1
32 1 9 PRO QB 1 10 THR H 3.980 . 3.980 3.178 2.762 3.916 . 0 0 "[ . 1 . ]" 1
33 1 10 THR H 1 11 CYS H 2.990 . 2.990 2.781 2.431 3.117 0.127 16 0 "[ . 1 . ]" 1
34 1 10 THR HA 1 11 CYS H 3.690 . 3.690 3.531 2.203 3.650 . 0 0 "[ . 1 . ]" 1
35 1 10 THR HA 1 12 TRP H 4.050 . 4.050 4.223 4.116 4.314 0.264 14 0 "[ . 1 . ]" 1
36 1 10 THR HB 1 11 CYS H 3.460 . 3.460 3.353 2.595 4.030 0.570 16 1 "[ . 1 .+]" 1
37 1 11 CYS H 1 11 CYS QB 3.690 . 3.690 2.498 2.245 2.941 . 0 0 "[ . 1 . ]" 1
38 1 11 CYS H 1 12 TRP H 3.340 . 3.340 2.988 2.774 3.164 . 0 0 "[ . 1 . ]" 1
39 1 11 CYS HA 1 12 TRP H 3.040 . 3.040 3.412 3.326 3.526 0.486 16 0 "[ . 1 . ]" 1
40 1 11 CYS QB 1 12 TRP H 4.020 . 4.020 3.530 3.041 3.863 . 0 0 "[ . 1 . ]" 1
41 1 12 TRP H 1 12 TRP QB 3.890 . 3.890 2.387 2.284 2.960 . 0 0 "[ . 1 . ]" 1
42 1 12 TRP H 1 13 ALA H 3.250 . 3.250 2.884 2.734 3.838 0.588 16 1 "[ . 1 .+]" 1
43 1 12 TRP HA 1 13 ALA H 3.180 . 3.180 3.430 2.242 3.551 0.371 7 0 "[ . 1 . ]" 1
44 1 12 TRP QB 1 13 ALA H 4.610 . 4.610 2.927 2.642 3.783 . 0 0 "[ . 1 . ]" 1
45 1 12 TRP HE3 1 13 ALA HA 4.230 . 4.230 3.554 3.199 4.637 0.407 16 0 "[ . 1 . ]" 1
46 1 13 ALA H 1 14 ILE H 3.020 . 3.020 3.002 2.886 3.174 0.154 12 0 "[ . 1 . ]" 1
47 1 13 ALA HA 1 14 ILE H 3.080 . 3.080 3.402 3.128 3.560 0.480 16 0 "[ . 1 . ]" 1
48 1 14 ILE H 1 14 ILE HB 3.240 . 3.240 3.260 2.676 3.784 0.544 2 1 "[ + . 1 . ]" 1
49 1 14 ILE H 1 15 CYS H 3.240 . 3.240 3.470 2.810 3.669 0.429 1 0 "[ . 1 . ]" 1
50 1 14 ILE HA 1 15 CYS H 2.990 . 2.990 2.339 2.096 3.533 0.543 15 2 "[ . 1 - + ]" 1
51 1 14 ILE HB 1 15 CYS H 4.150 . 4.150 4.371 3.962 4.493 0.343 10 0 "[ . 1 . ]" 1
52 1 15 CYS H 1 16 LYS H 4.020 . 4.020 4.184 4.114 4.382 0.362 6 0 "[ . 1 . ]" 1
53 1 15 CYS HA 1 16 LYS H 2.690 . 2.690 2.120 2.095 2.159 . 0 0 "[ . 1 . ]" 1
54 1 15 CYS QB 1 16 LYS H 4.310 . 4.310 3.747 3.309 3.933 . 0 0 "[ . 1 . ]" 1
stop_
save_
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