NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
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607962 |
5lff   |
34016 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lff
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 61
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 652.107
_Distance_constraint_stats_list.Viol_max 1.568
_Distance_constraint_stats_list.Viol_rms 0.2654
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1069
_Distance_constraint_stats_list.Viol_average_violations_only 0.4795
_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 ARG 16.672 1.197 6 10 [*****+-***]
1 2 ALA 16.384 1.197 6 10 [*****+***-]
1 3 CYS 14.330 0.700 5 9 "[ ***+****-]"
1 4 ARG 31.230 1.568 2 10 [*+****-***]
1 5 PHE 18.507 1.568 2 10 [*+****-***]
1 6 PHE 26.652 1.334 10 10 [********-+]
1 7 CYS 2.165 0.232 9 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 ARG HA 1 2 ALA H . . 2.560 2.198 2.146 2.278 . 0 0 "[ . 1]" 1
2 1 1 ARG HA 1 2 ALA MB . . 6.030 4.130 4.062 4.220 . 0 0 "[ . 1]" 1
3 1 1 ARG HA 1 3 CYS H . . 4.600 4.795 4.614 4.931 0.331 5 0 "[ . 1]" 1
4 1 1 ARG QB 1 1 ARG HE . . 5.000 2.409 2.254 2.679 . 0 0 "[ . 1]" 1
5 1 1 ARG QB 1 2 ALA H . . 2.910 3.985 3.807 4.107 1.197 6 10 [-****+****] 1
6 1 1 ARG QB 1 3 CYS H . . 3.830 4.210 3.879 4.530 0.700 5 2 "[ + - 1]" 1
7 1 1 ARG QD 1 2 ALA H . . 5.880 5.298 4.785 5.768 . 0 0 "[ . 1]" 1
8 1 1 ARG QG 1 3 CYS HA . . 4.870 4.081 3.887 4.384 . 0 0 "[ . 1]" 1
9 1 1 ARG HG2 1 2 ALA H . . 5.000 3.705 3.054 4.332 . 0 0 "[ . 1]" 1
10 1 1 ARG HG2 1 3 CYS H . . 5.000 3.354 3.219 3.530 . 0 0 "[ . 1]" 1
11 1 1 ARG HG3 1 2 ALA H . . 5.000 3.733 3.366 4.228 . 0 0 "[ . 1]" 1
12 1 1 ARG HG3 1 3 CYS H . . 5.000 4.845 4.605 5.148 0.148 5 0 "[ . 1]" 1
13 1 2 ALA H 1 3 CYS H . . 3.320 3.884 3.807 3.990 0.670 5 9 "[ ***+****-]" 1
14 1 2 ALA HA 1 3 CYS H . . 2.600 2.349 2.286 2.428 . 0 0 "[ . 1]" 1
15 1 2 ALA HA 1 3 CYS QB . . 4.520 3.936 3.825 4.104 . 0 0 "[ . 1]" 1
16 1 2 ALA MB 1 3 CYS H . . 6.030 3.730 3.690 3.826 . 0 0 "[ . 1]" 1
17 1 3 CYS H 1 3 CYS HA . . 2.680 2.324 2.256 2.371 . 0 0 "[ . 1]" 1
18 1 3 CYS H 1 3 CYS QB . . 3.160 3.042 2.915 3.216 0.056 9 0 "[ . 1]" 1
19 1 3 CYS HA 1 4 ARG H . . 2.640 2.558 2.192 3.108 0.468 4 0 "[ . 1]" 1
20 1 3 CYS QB 1 4 ARG H . . 3.240 2.986 2.297 3.420 0.180 7 0 "[ . 1]" 1
21 1 3 CYS QB 1 5 PHE H . . 3.770 3.860 3.486 4.415 0.645 3 1 "[ + . 1]" 1
22 1 4 ARG H 1 4 ARG QB . . 2.730 2.629 2.293 2.939 0.209 4 0 "[ . 1]" 1
23 1 4 ARG H 1 4 ARG QD . . 5.880 4.394 4.060 4.854 . 0 0 "[ . 1]" 1
24 1 4 ARG H 1 4 ARG HG2 . . 5.000 4.280 4.024 4.695 . 0 0 "[ . 1]" 1
25 1 4 ARG H 1 4 ARG HG3 . . 5.000 3.255 2.894 3.811 . 0 0 "[ . 1]" 1
26 1 4 ARG H 1 5 PHE H . . 2.760 2.505 2.280 2.815 0.055 7 0 "[ . 1]" 1
27 1 4 ARG H 1 5 PHE QB . . 5.880 5.422 4.954 5.650 . 0 0 "[ . 1]" 1
28 1 4 ARG H 1 5 PHE QD . . 7.120 5.204 4.963 5.492 . 0 0 "[ . 1]" 1
29 1 4 ARG H 1 6 PHE H . . 3.920 4.719 4.167 5.254 1.334 10 8 "[** *-***+]" 1
30 1 4 ARG HA 1 5 PHE H . . 3.360 3.587 3.554 3.636 0.276 2 0 "[ . 1]" 1
31 1 4 ARG HA 1 5 PHE QD . . 7.120 4.608 4.126 5.640 . 0 0 "[ . 1]" 1
32 1 4 ARG HA 1 6 PHE H . . 4.960 6.039 5.840 6.236 1.276 10 10 [-********+] 1
33 1 4 ARG QB 1 4 ARG HE . . 5.000 2.501 2.229 3.065 . 0 0 "[ . 1]" 1
34 1 4 ARG QB 1 5 PHE H . . 3.200 2.373 2.259 2.573 . 0 0 "[ . 1]" 1
35 1 4 ARG QB 1 5 PHE QB . . 5.880 3.937 3.798 4.137 . 0 0 "[ . 1]" 1
36 1 4 ARG QB 1 5 PHE QD . . 7.120 2.672 2.323 3.431 . 0 0 "[ . 1]" 1
37 1 4 ARG QB 1 5 PHE QE . . 7.120 3.790 3.287 5.068 . 0 0 "[ . 1]" 1
38 1 4 ARG QB 1 6 PHE H . . 4.290 4.103 3.746 4.348 0.058 2 0 "[ . 1]" 1
39 1 4 ARG QD 1 5 PHE H . . 5.880 4.767 4.638 5.026 . 0 0 "[ . 1]" 1
40 1 4 ARG QD 1 5 PHE QE . . 8.000 4.789 4.020 6.219 . 0 0 "[ . 1]" 1
41 1 4 ARG HE 1 5 PHE H . . 5.000 5.642 4.764 6.568 1.568 2 7 "[ + ** -***]" 1
42 1 4 ARG HG2 1 5 PHE H . . 5.000 4.991 4.889 5.144 0.144 2 0 "[ . 1]" 1
43 1 4 ARG HG2 1 5 PHE QD . . 7.120 5.188 4.298 6.232 . 0 0 "[ . 1]" 1
44 1 4 ARG HG2 1 5 PHE QE . . 7.120 6.201 4.429 8.042 0.922 4 1 "[ +. 1]" 1
45 1 4 ARG HG3 1 5 PHE H . . 5.000 4.560 4.430 4.769 . 0 0 "[ . 1]" 1
46 1 4 ARG HG3 1 5 PHE QD . . 7.120 5.595 5.298 6.294 . 0 0 "[ . 1]" 1
47 1 4 ARG HG3 1 5 PHE QE . . 7.120 6.450 5.810 7.878 0.758 4 1 "[ +. 1]" 1
48 1 5 PHE H 1 6 PHE H . . 2.920 2.557 2.352 2.867 . 0 0 "[ . 1]" 1
49 1 5 PHE H 1 6 PHE QD . . 7.120 6.269 6.103 6.452 . 0 0 "[ . 1]" 1
50 1 5 PHE HA 1 6 PHE H . . 3.000 3.589 3.522 3.643 0.643 7 10 [******+*-*] 1
51 1 5 PHE QB 1 6 PHE H . . 4.160 3.257 3.045 3.408 . 0 0 "[ . 1]" 1
52 1 5 PHE QB 1 6 PHE QB . . 5.700 4.012 3.759 4.131 . 0 0 "[ . 1]" 1
53 1 5 PHE QB 1 6 PHE QD . . 8.000 5.728 5.436 5.934 . 0 0 "[ . 1]" 1
54 1 5 PHE QD 1 6 PHE H . . 7.120 2.822 2.526 3.015 . 0 0 "[ . 1]" 1
55 1 6 PHE H 1 6 PHE HA . . 2.880 3.071 3.048 3.094 0.214 2 0 "[ . 1]" 1
56 1 6 PHE H 1 6 PHE HB2 . . 3.440 3.018 2.806 3.315 . 0 0 "[ . 1]" 1
57 1 6 PHE H 1 6 PHE QB . . 2.850 2.493 2.346 2.705 . 0 0 "[ . 1]" 1
58 1 6 PHE H 1 6 PHE HB3 . . 3.440 2.661 2.486 2.867 . 0 0 "[ . 1]" 1
59 1 6 PHE HA 1 7 CYS H . . 2.800 2.125 2.053 2.179 . 0 0 "[ . 1]" 1
60 1 7 CYS H 1 7 CYS HA . . 2.880 3.075 3.020 3.112 0.232 9 0 "[ . 1]" 1
61 1 7 CYS H 1 7 CYS QB . . 2.680 2.603 2.354 2.806 0.126 5 0 "[ . 1]" 1
stop_
save_
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