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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639125 |
5zvf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5zvf
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 62
_Distance_constraint_stats_list.Viol_count 441
_Distance_constraint_stats_list.Viol_total 29852.170
_Distance_constraint_stats_list.Viol_max 14.785
_Distance_constraint_stats_list.Viol_rms 2.8035
_Distance_constraint_stats_list.Viol_average_all_restraints 1.2037
_Distance_constraint_stats_list.Viol_average_violations_only 3.3846
_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 530.602 12.225 20 20 [********-**********+]
1 2 LEU 290.802 8.412 12 20 [****-******+********]
1 3 PRO 1.033 0.259 19 0 "[ . 1 . 2]"
1 4 TRP 95.984 4.236 11 20 [******-***+*********]
1 5 LYS 585.386 14.785 10 20 [-********+**********]
1 6 TRP 708.387 12.225 20 20 [-******************+]
1 7 LYS 147.626 9.097 5 20 [****+*************-*]
1 8 TRP 7.145 0.708 17 5 "[ .* * 1 . +*-2]"
1 9 THR 20.621 2.351 7 13 "[** **-+* ** **. * *]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 TRP 153.267 9.097 5 20 [****+*********-*****]
1 12 ARG 382.382 14.785 10 20 [*********+****-*****]
1 13 ARG 28.204 1.925 18 13 "[***** *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 ILE HA 1 1 ILE MD . . 4.260 3.560 2.281 4.283 0.023 6 0 "[ . 1 . 2]" 1
2 1 1 ILE HA 1 2 LEU H . . 3.440 2.445 2.274 2.591 . 0 0 "[ . 1 . 2]" 1
3 1 1 ILE HB 1 2 LEU H . . 4.060 3.555 2.327 4.461 0.401 7 0 "[ . 1 . 2]" 1
4 1 1 ILE HB 1 5 LYS HA . . 3.740 12.333 9.883 14.382 10.642 20 20 [*********-*********+] 1
5 1 1 ILE HB 1 6 TRP H . . 4.540 13.607 9.305 16.713 12.173 20 20 [********-**********+] 1
6 1 1 ILE HB 1 6 TRP QB . . 4.670 13.486 7.692 16.895 12.225 20 20 [********-**********+] 1
7 1 1 ILE QG 1 2 LEU H . . 5.290 3.983 2.254 4.861 . 0 0 "[ . 1 . 2]" 1
8 1 1 ILE MG 1 2 LEU H . . 4.210 3.267 2.357 4.462 0.252 7 0 "[ . 1 . 2]" 1
9 1 2 LEU H 1 2 LEU QB . . 3.720 2.801 2.364 3.371 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU H 1 2 LEU QD . . 4.940 3.553 2.418 4.140 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU H 1 3 PRO HA . . 5.010 4.540 3.891 5.269 0.259 19 0 "[ . 1 . 2]" 1
12 1 2 LEU H 1 6 TRP QB . . 5.310 11.501 7.047 13.722 8.412 12 20 [******-****+********] 1
13 1 2 LEU QB 1 4 TRP H . . 4.780 4.664 2.597 6.147 1.367 15 6 "[* * -* *1 + 2]" 1
14 1 2 LEU QB 1 6 TRP QB . . 4.150 9.255 5.382 11.962 7.812 15 20 [*******-******+*****] 1
15 1 2 LEU QD 1 3 PRO HA . . 5.500 5.024 3.935 5.718 0.218 12 0 "[ . 1 . 2]" 1
16 1 2 LEU QD 1 6 TRP QB . . 5.030 7.739 2.509 10.560 5.530 5 18 "[* **+** *-**********]" 1
17 1 4 TRP H 1 4 TRP QB . . 3.580 2.363 2.071 3.115 . 0 0 "[ . 1 . 2]" 1
18 1 4 TRP H 1 5 LYS QG . . 4.150 5.879 4.711 7.205 3.055 17 20 [***************-+***] 1
19 1 4 TRP H 1 6 TRP H . . 4.070 6.834 4.092 8.306 4.236 11 19 "[******-* *+*********]" 1
20 1 4 TRP QB 1 5 LYS H . . 4.580 3.373 2.550 4.085 . 0 0 "[ . 1 . 2]" 1
21 1 5 LYS H 1 5 LYS QD . . 3.940 3.325 1.590 4.939 0.999 17 2 "[ . 1- . + 2]" 1
22 1 5 LYS H 1 5 LYS QG . . 4.010 3.352 2.381 4.067 0.057 18 0 "[ . 1 . 2]" 1
23 1 5 LYS H 1 6 TRP H . . 4.040 4.064 2.584 4.656 0.616 15 4 "[ -.* * 1 + 2]" 1
24 1 5 LYS HA 1 5 LYS QD . . 3.940 3.589 2.318 4.499 0.559 15 1 "[ . 1 + 2]" 1
25 1 5 LYS HA 1 5 LYS QG . . 3.990 2.796 2.230 3.619 . 0 0 "[ . 1 . 2]" 1
26 1 5 LYS HA 1 6 TRP H . . 3.090 2.539 2.118 3.293 0.203 7 0 "[ . 1 . 2]" 1
27 1 5 LYS HA 1 6 TRP QB . . 4.530 4.486 3.756 5.017 0.487 7 0 "[ . 1 . 2]" 1
28 1 5 LYS QB 1 5 LYS QD . . 3.010 2.418 2.106 3.009 . 0 0 "[ . 1 . 2]" 1
29 1 5 LYS QB 1 12 ARG HE . . 4.370 14.442 8.045 19.155 14.785 10 20 [*****-***+**********] 1
30 1 5 LYS QD 1 6 TRP H . . 4.970 4.972 4.044 6.219 1.249 16 4 "[- . * 1 .+* 2]" 1
31 1 5 LYS QG 1 6 TRP H . . 4.450 3.975 2.784 4.873 0.423 2 0 "[ . 1 . 2]" 1
32 1 5 LYS QG 1 12 ARG QD . . 5.120 13.186 7.834 18.450 13.330 9 20 [********+*-*********] 1
33 1 6 TRP H 1 6 TRP QB . . 3.570 2.564 2.046 3.235 . 0 0 "[ . 1 . 2]" 1
34 1 6 TRP H 1 7 LYS H . . 4.440 3.685 2.051 4.646 0.206 15 0 "[ . 1 . 2]" 1
35 1 7 LYS H 1 7 LYS QD . . 3.950 3.838 2.457 5.453 1.503 11 5 "[ * * -1+ .* 2]" 1
36 1 7 LYS H 1 7 LYS QE . . 4.650 4.765 2.536 6.410 1.760 5 3 "[ + -1* . 2]" 1
37 1 7 LYS H 1 7 LYS QG . . 4.170 3.103 1.924 4.523 0.353 3 0 "[ . 1 . 2]" 1
38 1 7 LYS H 1 8 TRP H . . 3.930 3.932 2.096 4.638 0.708 17 5 "[ .* * 1 . +*-2]" 1
39 1 7 LYS H 1 11 TRP H . . 4.030 10.523 6.491 13.127 9.097 5 20 [****+*********-*****] 1
40 1 7 LYS QG 1 8 TRP H . . 5.050 4.005 2.475 4.737 . 0 0 "[ . 1 . 2]" 1
41 1 8 TRP H 1 8 TRP QB . . 3.780 2.664 2.141 3.284 . 0 0 "[ . 1 . 2]" 1
42 1 8 TRP QB 1 9 THR H . . 4.860 3.376 2.091 4.118 . 0 0 "[ . 1 . 2]" 1
43 1 8 TRP QB 1 9 THR MG . . 5.500 4.912 2.563 5.918 0.418 18 0 "[ . 1 . 2]" 1
44 1 9 THR H 1 9 THR MG . . 4.320 3.261 2.014 4.101 . 0 0 "[ . 1 . 2]" 1
45 1 9 THR HB 1 11 TRP H . . 5.140 5.853 3.304 7.491 2.351 7 13 "[** **-+* ** **. * *]" 1
46 1 10 PRO QB 1 11 TRP H . . 4.560 3.455 2.346 4.132 . 0 0 "[ . 1 . 2]" 1
47 1 11 TRP H 1 11 TRP QB . . 3.760 2.600 2.092 3.379 . 0 0 "[ . 1 . 2]" 1
48 1 11 TRP H 1 12 ARG H . . 4.100 3.846 2.015 4.670 0.570 9 4 "[ . * +1 - *]" 1
49 1 12 ARG H 1 12 ARG QB . . 3.830 2.765 2.080 3.573 . 0 0 "[ . 1 . 2]" 1
50 1 12 ARG H 1 12 ARG QD . . 4.730 4.104 2.529 4.845 0.115 10 0 "[ . 1 . 2]" 1
51 1 12 ARG H 1 12 ARG QG . . 3.770 2.862 2.216 3.842 0.072 14 0 "[ . 1 . 2]" 1
52 1 12 ARG H 1 13 ARG H . . 4.090 3.743 2.676 4.614 0.524 12 1 "[ . 1 + . 2]" 1
53 1 12 ARG HA 1 12 ARG QD . . 4.520 3.131 2.246 4.311 . 0 0 "[ . 1 . 2]" 1
54 1 12 ARG HA 1 12 ARG HE . . 4.240 3.663 2.324 4.826 0.586 10 2 "[ . + . - 2]" 1
55 1 12 ARG HA 1 12 ARG QG . . 3.450 2.799 2.348 3.237 . 0 0 "[ . 1 . 2]" 1
56 1 12 ARG HA 1 13 ARG H . . 3.140 2.670 2.216 3.470 0.330 10 0 "[ . 1 . 2]" 1
57 1 12 ARG QD 1 13 ARG H . . 4.560 4.871 3.486 6.127 1.567 5 9 "[****+ 1 -** * 2]" 1
58 1 13 ARG H 1 13 ARG QB . . 3.800 2.744 2.225 3.572 . 0 0 "[ . 1 . 2]" 1
59 1 13 ARG H 1 13 ARG HE . . 4.300 4.587 3.624 6.225 1.925 18 5 "[ . *1 *. +*-]" 1
60 1 13 ARG H 1 13 ARG QG . . 3.600 2.661 2.162 3.878 0.278 13 0 "[ . 1 . 2]" 1
61 1 13 ARG HA 1 13 ARG HE . . 3.640 3.701 2.227 4.977 1.337 9 4 "[ . +1 -*. * 2]" 1
62 1 13 ARG QB 1 13 ARG HE . . 4.590 2.697 2.290 3.934 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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