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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639121 |
5zvn   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5zvn
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 429
_Distance_constraint_stats_list.Viol_total 13793.599
_Distance_constraint_stats_list.Viol_max 9.195
_Distance_constraint_stats_list.Viol_rms 1.3539
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6386
_Distance_constraint_stats_list.Viol_average_violations_only 1.6076
_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 6.080 0.567 5 2 "[ + 1 . -]"
1 2 LEU 181.015 9.195 11 20 [**********+********-]
1 4 TRP 40.391 3.455 15 17 "[* *** ***** **+**-**]"
1 5 LYS 74.741 3.455 15 20 [*******-******+*****]
1 6 TRP 186.154 9.195 11 20 [*******-**+*********]
1 7 LYS 90.113 3.619 11 20 [**********+*****-***]
1 8 TRP 45.993 3.619 11 20 [**********+*****-***]
1 9 THR 135.093 7.759 17 20 [*********-******+***]
1 10 PRO 45.970 4.470 19 18 "[* ***** -*********+*]"
1 11 TRP 39.491 3.697 10 16 "[* ***** +* **-*****]"
1 12 ARG 242.774 7.759 17 20 [****************+-**]
1 13 ARG 118.040 3.901 10 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 1 ILE HA 1 1 ILE MG . . 3.220 2.499 2.327 3.325 0.105 20 0 "[ . 1 . 2]" 1
2 1 1 ILE HA 1 2 LEU H . . 2.970 2.509 2.403 2.678 . 0 0 "[ . 1 . 2]" 1
3 1 1 ILE HB 1 1 ILE MD . . 3.620 2.509 2.307 3.310 . 0 0 "[ . 1 . 2]" 1
4 1 1 ILE HB 1 2 LEU H . . 3.500 3.129 2.197 4.067 0.567 5 2 "[ + 1 . -]" 1
5 1 1 ILE QG 1 2 LEU H . . 4.630 3.826 2.206 4.743 0.113 19 0 "[ . 1 . 2]" 1
6 1 1 ILE MG 1 2 LEU H . . 3.630 3.272 2.290 3.872 0.242 10 0 "[ . 1 . 2]" 1
7 1 2 LEU H 1 2 LEU QB . . 3.210 2.566 2.232 2.818 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU H 1 2 LEU QD . . 4.260 3.494 2.377 4.115 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU H 1 6 TRP QB . . 4.580 10.876 6.275 13.775 9.195 11 20 [**-*******+*********] 1
10 1 2 LEU QD 1 6 TRP QB . . 4.340 6.765 3.827 10.632 6.292 7 17 "[* ****+****** * -***]" 1
11 1 4 TRP H 1 4 TRP QB . . 3.090 2.476 2.111 3.213 0.123 14 0 "[ . 1 . 2]" 1
12 1 4 TRP H 1 5 LYS QB . . 5.000 5.408 4.169 6.382 1.382 11 7 "[ . 1+ *** -**]" 1
13 1 4 TRP H 1 5 LYS QG . . 3.590 5.119 3.183 7.045 3.455 15 17 "[* *** ***** **+**-**]" 1
14 1 4 TRP QB 1 5 LYS H . . 3.950 3.222 2.048 3.971 0.021 12 0 "[ . 1 . 2]" 1
15 1 5 LYS H 1 5 LYS QB . . 3.440 3.040 2.338 3.566 0.126 2 0 "[ . 1 . 2]" 1
16 1 5 LYS H 1 5 LYS QD . . 3.400 4.406 2.872 5.407 2.007 8 16 "[-******+** * *.****2]" 1
17 1 5 LYS H 1 5 LYS QG . . 3.460 3.081 2.243 4.251 0.791 8 3 "[ -. + 1 * 2]" 1
18 1 5 LYS HA 1 5 LYS QG . . 3.460 2.724 2.100 3.537 0.077 13 0 "[ . 1 . 2]" 1
19 1 5 LYS HA 1 6 TRP H . . 2.670 2.387 2.104 3.469 0.799 1 2 "[+ - . 1 . 2]" 1
20 1 5 LYS QG 1 6 TRP H . . 3.850 4.271 3.087 4.970 1.120 3 9 "[**+ .* - * ** . *]" 1
21 1 6 TRP H 1 6 TRP QB . . 3.080 2.520 2.041 3.269 0.189 6 0 "[ . 1 . 2]" 1
22 1 7 LYS H 1 7 LYS QB . . 3.560 3.045 2.356 3.555 . 0 0 "[ . 1 . 2]" 1
23 1 7 LYS H 1 7 LYS QD . . 3.410 4.721 3.641 5.528 2.118 12 18 "[***** ****+****-***]" 1
24 1 7 LYS H 1 7 LYS QE . . 4.170 4.930 2.102 6.069 1.899 17 15 "[****** **1 ** **+-*2]" 1
25 1 7 LYS H 1 7 LYS QG . . 3.600 3.282 2.386 4.262 0.662 15 2 "[ . 1 + - 2]" 1
26 1 7 LYS HA 1 7 LYS QG . . 3.860 2.744 2.256 3.493 . 0 0 "[ . 1 . 2]" 1
27 1 7 LYS QD 1 8 TRP QB . . 3.600 5.713 4.120 7.219 3.619 11 20 [**********+*****-***] 1
28 1 7 LYS QG 1 8 TRP H . . 4.360 4.111 2.517 4.585 0.225 7 0 "[ . 1 . 2]" 1
29 1 8 TRP H 1 8 TRP QB . . 3.270 2.389 2.011 3.132 . 0 0 "[ . 1 . 2]" 1
30 1 8 TRP QB 1 9 THR H . . 4.210 3.448 2.603 4.125 . 0 0 "[ . 1 . 2]" 1
31 1 8 TRP QB 1 9 THR MG . . 4.900 4.704 2.913 5.446 0.546 20 2 "[ . - . +]" 1
32 1 9 THR H 1 9 THR HB . . 3.710 3.406 2.919 3.895 0.185 16 0 "[ . 1 . 2]" 1
33 1 9 THR H 1 9 THR MG . . 3.730 2.701 2.282 3.511 . 0 0 "[ . 1 . 2]" 1
34 1 9 THR HA 1 9 THR MG . . 3.260 2.887 2.257 3.343 0.083 17 0 "[ . 1 . 2]" 1
35 1 9 THR HB 1 12 ARG QG . . 4.480 9.119 6.050 12.239 7.759 17 20 [-***************+***] 1
36 1 9 THR MG 1 11 TRP H . . 3.550 5.496 3.522 7.247 3.697 10 16 "[* ***** +* **-*****]" 1
37 1 10 PRO HA 1 11 TRP H . . 3.210 2.380 2.145 3.388 0.178 12 0 "[ . 1 . 2]" 1
38 1 10 PRO HA 1 12 ARG QG . . 3.750 6.008 3.480 8.220 4.470 19 18 "[* ***** -*********+*]" 1
39 1 10 PRO QB 1 11 TRP H . . 3.940 3.491 2.873 4.056 0.116 5 0 "[ . 1 . 2]" 1
40 1 11 TRP H 1 11 TRP QB . . 3.260 2.252 1.976 2.873 . 0 0 "[ . 1 . 2]" 1
41 1 12 ARG H 1 12 ARG QB . . 3.300 2.716 2.023 3.466 0.166 8 0 "[ . 1 . 2]" 1
42 1 12 ARG H 1 12 ARG QG . . 3.250 2.991 1.850 4.090 0.840 4 4 "[ +* 1 *. - 2]" 1
43 1 12 ARG HA 1 12 ARG HE . . 3.640 5.347 4.130 6.265 2.625 18 19 "[**-** ***********+**]" 1
44 1 12 ARG HA 1 12 ARG QG . . 2.960 3.022 2.379 3.583 0.623 1 8 "[+** . * ** * . - 2]" 1
45 1 12 ARG HA 1 13 ARG H . . 2.710 2.317 2.091 3.201 0.491 19 0 "[ . 1 . 2]" 1
46 1 12 ARG QB 1 12 ARG QD . . 3.460 2.347 2.142 2.818 . 0 0 "[ . 1 . 2]" 1
47 1 12 ARG HE 1 12 ARG QG . . 3.860 2.396 2.178 3.003 . 0 0 "[ . 1 . 2]" 1
48 1 12 ARG QG 1 13 ARG QD . . 4.210 7.216 5.936 8.111 3.901 10 20 [****-****+**********] 1
49 1 13 ARG H 1 13 ARG QB . . 3.280 2.350 2.077 2.949 . 0 0 "[ . 1 . 2]" 1
50 1 13 ARG H 1 13 ARG QD . . 3.930 4.292 3.773 5.135 1.205 19 5 "[ -* ** . +2]" 1
51 1 13 ARG H 1 13 ARG QG . . 3.110 3.079 2.137 4.122 1.012 19 9 "[ **** ***- . +2]" 1
52 1 13 ARG HA 1 13 ARG HE . . 3.140 5.206 3.901 6.449 3.309 18 20 [*********-*******+**] 1
53 1 13 ARG QB 1 13 ARG QD . . 3.350 2.300 2.146 2.807 . 0 0 "[ . 1 . 2]" 1
54 1 13 ARG QB 1 13 ARG HE . . 3.960 3.549 2.440 4.241 0.281 18 0 "[ . 1 . 2]" 1
stop_
save_
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