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 |
|
|
373951 |
1e75   |
4846 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e75
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 60
_Distance_constraint_stats_list.Viol_count 255
_Distance_constraint_stats_list.Viol_total 327.670
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0283
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0137
_Distance_constraint_stats_list.Viol_average_violations_only 0.0642
_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 GLY 0.652 0.080 15 0 "[ . 1 . 2]"
1 2 CYS 1.640 0.094 16 0 "[ . 1 . 2]"
1 3 CYS 2.134 0.086 13 0 "[ . 1 . 2]"
1 4 SER 1.291 0.085 16 0 "[ . 1 . 2]"
1 5 ASP 2.660 0.101 2 0 "[ . 1 . 2]"
1 6 PRO 0.998 0.072 18 0 "[ . 1 . 2]"
1 7 LEU 1.717 0.093 9 0 "[ . 1 . 2]"
1 8 CYS 3.158 0.093 11 0 "[ . 1 . 2]"
1 9 ALA 2.540 0.093 11 0 "[ . 1 . 2]"
1 10 TRP 2.939 0.090 15 0 "[ . 1 . 2]"
1 11 ARG 2.530 0.083 20 0 "[ . 1 . 2]"
1 12 CYS 1.482 0.086 13 0 "[ . 1 . 2]"
1 13 NH2 0.301 0.082 13 0 "[ . 1 . 2]"
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 GLY QA 1 3 CYS H . . 5.170 3.640 3.048 4.150 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY HA2 1 2 CYS H . . 3.020 2.747 2.245 3.100 0.080 15 0 "[ . 1 . 2]" 1
3 1 1 GLY HA3 1 2 CYS H . . 3.020 2.507 2.114 3.096 0.076 19 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HB2 . . 3.330 2.340 1.985 3.406 0.076 2 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 2 CYS HB3 . . 3.330 3.332 3.058 3.424 0.094 16 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 3 CYS H . . 3.520 2.715 1.781 3.357 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 8 CYS QB . . 4.990 3.013 1.920 4.480 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS QB 1 3 CYS H . . 4.050 2.963 2.386 3.664 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS QB 1 12 CYS HA . . 4.740 3.472 2.373 4.333 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 3 CYS HB2 . . 2.900 2.391 2.161 2.699 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 4 SER H . . 3.240 2.753 2.211 3.067 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 9 ALA HA . . 4.690 4.534 4.134 4.764 0.074 10 0 "[ . 1 . 2]" 1
13 1 3 CYS HA 1 3 CYS HB2 . . 2.930 2.884 2.466 3.008 0.078 15 0 "[ . 1 . 2]" 1
14 1 3 CYS HA 1 3 CYS HB3 . . 2.900 2.629 2.370 2.984 0.084 9 0 "[ . 1 . 2]" 1
15 1 3 CYS HA 1 9 ALA HA . . 2.620 2.248 1.935 2.629 0.009 10 0 "[ . 1 . 2]" 1
16 1 3 CYS HA 1 12 CYS H . . 4.010 3.729 3.006 4.096 0.086 13 0 "[ . 1 . 2]" 1
17 1 3 CYS HB2 1 4 SER H . . 4.820 3.432 2.453 4.403 . 0 0 "[ . 1 . 2]" 1
18 1 4 SER H 1 4 SER HB2 . . 3.730 3.577 3.387 3.703 . 0 0 "[ . 1 . 2]" 1
19 1 4 SER H 1 4 SER HB3 . . 3.730 2.896 2.630 3.209 . 0 0 "[ . 1 . 2]" 1
20 1 4 SER HA 1 4 SER HB2 . . 2.400 2.461 2.366 2.485 0.085 16 0 "[ . 1 . 2]" 1
21 1 4 SER HA 1 4 SER HB3 . . 2.400 2.317 2.197 2.444 0.044 4 0 "[ . 1 . 2]" 1
22 1 5 ASP H 1 5 ASP HB2 . . 3.450 3.532 3.445 3.551 0.101 2 0 "[ . 1 . 2]" 1
23 1 5 ASP H 1 5 ASP HB3 . . 3.140 2.717 2.330 3.209 0.069 12 0 "[ . 1 . 2]" 1
24 1 5 ASP H 1 9 ALA MB . . 6.530 3.897 2.739 5.306 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASP HA 1 5 ASP HB2 . . 2.490 2.364 2.140 2.556 0.066 12 0 "[ . 1 . 2]" 1
26 1 5 ASP HA 1 5 ASP HB3 . . 2.400 2.397 2.250 2.480 0.080 6 0 "[ . 1 . 2]" 1
27 1 5 ASP HA 1 6 PRO QD . . 3.520 2.105 2.004 2.262 . 0 0 "[ . 1 . 2]" 1
28 1 6 PRO HA 1 7 LEU H . . 3.330 2.663 2.016 3.394 0.064 1 0 "[ . 1 . 2]" 1
29 1 6 PRO HA 1 8 CYS H . . 3.520 3.362 2.891 3.592 0.072 18 0 "[ . 1 . 2]" 1
30 1 6 PRO HA 1 9 ALA H . . 3.950 3.021 2.441 3.631 . 0 0 "[ . 1 . 2]" 1
31 1 6 PRO HA 1 9 ALA MB . . 5.160 2.496 2.024 3.203 . 0 0 "[ . 1 . 2]" 1
32 1 6 PRO QD 1 7 LEU H . . 5.280 4.129 2.626 4.835 . 0 0 "[ . 1 . 2]" 1
33 1 6 PRO HD2 1 7 LEU H . . 5.500 4.574 2.671 5.563 0.063 17 0 "[ . 1 . 2]" 1
34 1 6 PRO HD3 1 7 LEU H . . 5.500 4.870 3.878 5.398 . 0 0 "[ . 1 . 2]" 1
35 1 7 LEU H 1 7 LEU HG . . 3.450 3.139 2.210 3.526 0.076 12 0 "[ . 1 . 2]" 1
36 1 7 LEU H 1 8 CYS H . . 2.740 2.555 1.658 2.833 0.093 9 0 "[ . 1 . 2]" 1
37 1 7 LEU HA 1 7 LEU HG . . 4.110 3.048 2.208 3.766 . 0 0 "[ . 1 . 2]" 1
38 1 8 CYS H 1 8 CYS HB2 . . 3.830 3.209 2.602 3.897 0.067 2 0 "[ . 1 . 2]" 1
39 1 8 CYS H 1 8 CYS QB . . 3.390 2.732 2.353 3.188 . 0 0 "[ . 1 . 2]" 1
40 1 8 CYS H 1 8 CYS HB3 . . 3.830 2.987 2.637 3.648 . 0 0 "[ . 1 . 2]" 1
41 1 8 CYS H 1 9 ALA H . . 2.520 1.896 1.653 2.234 . 0 0 "[ . 1 . 2]" 1
42 1 8 CYS HA 1 8 CYS HB2 . . 2.990 2.527 2.294 2.721 . 0 0 "[ . 1 . 2]" 1
43 1 8 CYS HA 1 8 CYS QB . . 2.580 2.335 2.119 2.451 . 0 0 "[ . 1 . 2]" 1
44 1 8 CYS HA 1 8 CYS HB3 . . 2.990 2.812 2.210 3.022 0.032 7 0 "[ . 1 . 2]" 1
45 1 8 CYS HA 1 9 ALA H . . 3.270 3.323 3.057 3.363 0.093 11 0 "[ . 1 . 2]" 1
46 1 8 CYS HA 1 10 TRP HD1 . . 5.500 3.050 2.124 3.911 . 0 0 "[ . 1 . 2]" 1
47 1 9 ALA H 1 10 TRP H . . 3.520 3.079 2.815 3.473 . 0 0 "[ . 1 . 2]" 1
48 1 9 ALA HA 1 11 ARG H . . 3.760 3.696 3.087 3.841 0.081 15 0 "[ . 1 . 2]" 1
49 1 9 ALA HA 1 12 CYS H . . 4.040 3.386 2.590 4.118 0.078 6 0 "[ . 1 . 2]" 1
50 1 10 TRP H 1 10 TRP HB2 . . 3.330 3.410 3.396 3.420 0.090 15 0 "[ . 1 . 2]" 1
51 1 10 TRP H 1 10 TRP QB . . 3.070 2.138 2.092 2.203 . 0 0 "[ . 1 . 2]" 1
52 1 10 TRP H 1 10 TRP HB3 . . 3.330 2.160 2.111 2.231 . 0 0 "[ . 1 . 2]" 1
53 1 10 TRP H 1 10 TRP HD1 . . 2.990 2.556 2.235 3.035 0.045 14 0 "[ . 1 . 2]" 1
54 1 10 TRP H 1 11 ARG H . . 3.020 2.860 2.675 3.042 0.022 12 0 "[ . 1 . 2]" 1
55 1 10 TRP HA 1 10 TRP HD1 . . 4.630 4.408 4.114 4.647 0.017 14 0 "[ . 1 . 2]" 1
56 1 10 TRP HA 1 11 ARG H . . 3.360 3.414 3.231 3.443 0.083 20 0 "[ . 1 . 2]" 1
57 1 11 ARG H 1 12 CYS H . . 3.020 2.378 1.875 3.072 0.052 5 0 "[ . 1 . 2]" 1
58 1 11 ARG HA 1 12 CYS H . . 3.420 3.031 2.355 3.499 0.079 15 0 "[ . 1 . 2]" 1
59 1 12 CYS H 1 12 CYS QB . . 3.860 2.674 2.136 3.344 . 0 0 "[ . 1 . 2]" 1
60 1 12 CYS H 1 13 NH2 HN2 . . 4.720 4.447 3.981 4.802 0.082 13 0 "[ . 1 . 2]" 1
stop_
save_
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