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 |
|
|
651920 |
6xfl   |
30765 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xfl
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 1146
_Distance_constraint_stats_list.Viol_total 4578.618
_Distance_constraint_stats_list.Viol_max 0.427
_Distance_constraint_stats_list.Viol_rms 0.1224
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1846
_Distance_constraint_stats_list.Viol_average_violations_only 0.1998
_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 22 LYS 5.242 0.302 18 0 "[ . 1 . 2]"
1 23 TYR 8.972 0.298 5 0 "[ . 1 . 2]"
1 24 LYS 9.768 0.309 15 0 "[ . 1 . 2]"
1 25 GLN 8.770 0.254 6 0 "[ . 1 . 2]"
1 26 THR 13.453 0.302 18 0 "[ . 1 . 2]"
1 27 LYS 19.929 0.321 4 0 "[ . 1 . 2]"
1 28 GLU 17.677 0.309 15 0 "[ . 1 . 2]"
1 29 GLN 21.527 0.345 20 0 "[ . 1 . 2]"
1 30 ALA 11.055 0.256 6 0 "[ . 1 . 2]"
1 31 LEU 11.823 0.321 4 0 "[ . 1 . 2]"
1 32 THR 7.909 0.239 13 0 "[ . 1 . 2]"
1 33 PHE 12.756 0.345 20 0 "[ . 1 . 2]"
1 34 PHE 2.844 0.147 12 0 "[ . 1 . 2]"
1 35 GLN 0.867 0.058 18 0 "[ . 1 . 2]"
1 46 ASP 6.994 0.286 3 0 "[ . 1 . 2]"
1 47 GLU 5.271 0.232 5 0 "[ . 1 . 2]"
1 48 GLU 9.412 0.285 4 0 "[ . 1 . 2]"
1 49 GLN 11.680 0.351 9 0 "[ . 1 . 2]"
1 50 LEU 8.753 0.286 3 0 "[ . 1 . 2]"
1 51 MET 16.378 0.374 17 0 "[ . 1 . 2]"
1 52 THR 23.148 0.427 13 0 "[ . 1 . 2]"
1 53 GLU 14.113 0.370 11 0 "[ . 1 . 2]"
1 54 PHE 1.759 0.186 9 0 "[ . 1 . 2]"
1 55 LYS 11.108 0.374 17 0 "[ . 1 . 2]"
1 56 LYS 13.736 0.427 13 0 "[ . 1 . 2]"
1 57 VAL 2.434 0.370 11 0 "[ . 1 . 2]"
1 69 TYR 12.149 0.372 20 0 "[ . 1 . 2]"
1 70 GLN 0.651 0.062 16 0 "[ . 1 . 2]"
1 71 THR 10.963 0.330 20 0 "[ . 1 . 2]"
1 72 LEU 3.098 0.256 19 0 "[ . 1 . 2]"
1 73 LEU 22.750 0.372 20 0 "[ . 1 . 2]"
1 74 ALA 1.818 0.178 1 0 "[ . 1 . 2]"
1 75 ALA 10.963 0.330 20 0 "[ . 1 . 2]"
1 76 HIS 3.098 0.256 19 0 "[ . 1 . 2]"
1 77 GLU 10.602 0.327 20 0 "[ . 1 . 2]"
1 78 ARG 1.167 0.178 1 0 "[ . 1 . 2]"
2 31 LEU 13.251 0.397 16 0 "[ . 1 . 2]"
2 32 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 33 LYS 15.167 0.423 13 0 "[ . 1 . 2]"
2 34 TRP 9.657 0.316 13 0 "[ . 1 . 2]"
2 35 VAL 20.436 0.397 16 0 "[ . 1 . 2]"
2 36 ARG 4.744 0.235 20 0 "[ . 1 . 2]"
2 37 VAL 16.777 0.423 13 0 "[ . 1 . 2]"
2 38 TYR 16.842 0.379 7 0 "[ . 1 . 2]"
2 40 ASP 4.744 0.235 20 0 "[ . 1 . 2]"
2 41 ARG 1.610 0.083 19 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 22 LYS O 1 26 THR H . . 1.800 1.895 1.804 2.027 0.227 18 0 "[ . 1 . 2]" 1
2 1 22 LYS O 1 26 THR N . . 2.700 2.867 2.770 3.002 0.302 18 0 "[ . 1 . 2]" 1
3 1 23 TYR O 1 27 LYS H . . 1.800 2.005 1.929 2.042 0.242 5 0 "[ . 1 . 2]" 1
4 1 23 TYR O 1 27 LYS N . . 2.700 2.943 2.859 2.998 0.298 5 0 "[ . 1 . 2]" 1
5 1 24 LYS O 1 28 GLU H . . 1.800 2.011 1.904 2.038 0.238 15 0 "[ . 1 . 2]" 1
6 1 24 LYS O 1 28 GLU N . . 2.700 2.977 2.867 3.009 0.309 15 0 "[ . 1 . 2]" 1
7 1 25 GLN O 1 29 GLN H . . 1.800 2.004 1.983 2.015 0.215 15 0 "[ . 1 . 2]" 1
8 1 25 GLN O 1 29 GLN N . . 2.700 2.934 2.914 2.954 0.254 6 0 "[ . 1 . 2]" 1
9 1 26 THR O 1 30 ALA H . . 1.800 2.016 1.877 2.056 0.256 6 0 "[ . 1 . 2]" 1
10 1 26 THR O 1 30 ALA N . . 2.700 2.895 2.750 2.939 0.239 6 0 "[ . 1 . 2]" 1
11 1 27 LYS O 1 31 LEU H . . 1.800 2.039 2.022 2.053 0.253 4 0 "[ . 1 . 2]" 1
12 1 27 LYS O 1 31 LEU N . . 2.700 3.009 2.992 3.021 0.321 4 0 "[ . 1 . 2]" 1
13 1 28 GLU O 1 32 THR H . . 1.800 1.994 1.859 2.028 0.228 17 0 "[ . 1 . 2]" 1
14 1 28 GLU O 1 32 THR N . . 2.700 2.901 2.777 2.939 0.239 13 0 "[ . 1 . 2]" 1
15 1 29 GLN O 1 33 PHE H . . 1.800 2.108 2.091 2.122 0.322 20 0 "[ . 1 . 2]" 1
16 1 29 GLN O 1 33 PHE N . . 2.700 3.029 3.017 3.045 0.345 20 0 "[ . 1 . 2]" 1
17 1 30 ALA O 1 34 PHE H . . 1.800 1.901 1.867 1.947 0.147 12 0 "[ . 1 . 2]" 1
18 1 30 ALA O 1 34 PHE N . . 2.700 2.741 2.722 2.792 0.092 14 0 "[ . 1 . 2]" 1
19 1 31 LEU O 1 35 GLN H . . 1.800 1.831 1.781 1.858 0.058 18 0 "[ . 1 . 2]" 1
20 1 31 LEU O 1 35 GLN N . . 2.700 2.710 2.685 2.738 0.038 13 0 "[ . 1 . 2]" 1
21 1 46 ASP O 1 50 LEU H . . 1.800 1.952 1.796 2.040 0.240 5 0 "[ . 1 . 2]" 1
22 1 46 ASP O 1 50 LEU N . . 2.700 2.898 2.753 2.986 0.286 3 0 "[ . 1 . 2]" 1
23 1 47 GLU O 1 51 MET H . . 1.800 1.946 1.838 2.032 0.232 5 0 "[ . 1 . 2]" 1
24 1 47 GLU O 1 51 MET N . . 2.700 2.818 2.744 2.886 0.186 13 0 "[ . 1 . 2]" 1
25 1 48 GLU O 1 52 THR H . . 1.800 2.007 1.948 2.032 0.232 20 0 "[ . 1 . 2]" 1
26 1 48 GLU O 1 52 THR N . . 2.700 2.964 2.901 2.985 0.285 4 0 "[ . 1 . 2]" 1
27 1 49 GLN O 1 53 GLU H . . 1.800 2.071 2.046 2.101 0.301 9 0 "[ . 1 . 2]" 1
28 1 49 GLN O 1 53 GLU N . . 2.700 3.013 2.984 3.051 0.351 9 0 "[ . 1 . 2]" 1
29 1 50 LEU O 1 54 PHE H . . 1.800 1.873 1.818 1.986 0.186 9 0 "[ . 1 . 2]" 1
30 1 50 LEU O 1 54 PHE N . . 2.700 2.713 2.693 2.774 0.074 9 0 "[ . 1 . 2]" 1
31 1 51 MET O 1 55 LYS H . . 1.800 2.128 2.083 2.174 0.374 17 0 "[ . 1 . 2]" 1
32 1 51 MET O 1 55 LYS N . . 2.700 2.927 2.882 2.972 0.272 5 0 "[ . 1 . 2]" 1
33 1 52 THR O 1 56 LYS H . . 1.800 2.164 2.090 2.227 0.427 13 0 "[ . 1 . 2]" 1
34 1 52 THR O 1 56 LYS N . . 2.700 3.023 2.898 3.057 0.357 17 0 "[ . 1 . 2]" 1
35 1 53 GLU O 1 57 VAL H . . 1.800 1.858 1.791 2.170 0.370 11 0 "[ . 1 . 2]" 1
36 1 53 GLU O 1 57 VAL N . . 2.700 2.763 2.707 3.048 0.348 11 0 "[ . 1 . 2]" 1
37 1 69 TYR O 1 73 LEU H . . 1.800 2.109 2.085 2.172 0.372 20 0 "[ . 1 . 2]" 1
38 1 69 TYR O 1 73 LEU N . . 2.700 2.999 2.971 3.058 0.358 20 0 "[ . 1 . 2]" 1
39 1 70 GLN O 1 74 ALA H . . 1.800 1.787 1.761 1.811 0.011 9 0 "[ . 1 . 2]" 1
40 1 70 GLN O 1 74 ALA N . . 2.700 2.732 2.707 2.762 0.062 16 0 "[ . 1 . 2]" 1
41 1 71 THR O 1 75 ALA H . . 1.800 2.052 2.026 2.099 0.299 20 0 "[ . 1 . 2]" 1
42 1 71 THR O 1 75 ALA N . . 2.700 2.996 2.959 3.030 0.330 20 0 "[ . 1 . 2]" 1
43 1 72 LEU O 1 76 HIS H . . 1.800 1.873 1.797 1.993 0.193 12 0 "[ . 1 . 2]" 1
44 1 72 LEU O 1 76 HIS N . . 2.700 2.781 2.730 2.956 0.256 19 0 "[ . 1 . 2]" 1
45 1 73 LEU O 1 77 GLU H . . 1.800 2.034 1.914 2.074 0.274 20 0 "[ . 1 . 2]" 1
46 1 73 LEU O 1 77 GLU N . . 2.700 2.996 2.850 3.027 0.327 20 0 "[ . 1 . 2]" 1
47 1 74 ALA O 1 78 ARG H . . 1.800 1.827 1.795 1.978 0.178 1 0 "[ . 1 . 2]" 1
48 1 74 ALA O 1 78 ARG N . . 2.700 2.730 2.699 2.857 0.157 1 0 "[ . 1 . 2]" 1
49 2 31 LEU O 2 35 VAL H . . 1.800 2.106 2.076 2.143 0.343 20 0 "[ . 1 . 2]" 1
50 2 31 LEU O 2 35 VAL N . . 2.700 3.057 3.030 3.097 0.397 16 0 "[ . 1 . 2]" 1
51 2 32 GLN O 2 36 ARG H . . 1.800 1.704 1.696 1.715 . 0 0 "[ . 1 . 2]" 1
52 2 32 GLN O 2 36 ARG N . . 2.700 2.636 2.613 2.657 . 0 0 "[ . 1 . 2]" 1
53 2 33 LYS O 2 37 VAL H . . 1.800 2.185 2.160 2.223 0.423 13 0 "[ . 1 . 2]" 1
54 2 33 LYS O 2 37 VAL N . . 2.700 3.073 3.054 3.094 0.394 11 0 "[ . 1 . 2]" 1
55 2 34 TRP O 2 38 TYR H . . 1.800 2.044 2.003 2.112 0.312 13 0 "[ . 1 . 2]" 1
56 2 34 TRP O 2 38 TYR N . . 2.700 2.939 2.887 3.016 0.316 13 0 "[ . 1 . 2]" 1
57 2 35 VAL O 2 38 TYR H . . 1.800 2.157 2.116 2.179 0.379 7 0 "[ . 1 . 2]" 1
58 2 35 VAL O 2 38 TYR N . . 2.700 2.698 2.686 2.714 0.014 18 0 "[ . 1 . 2]" 1
59 2 36 ARG O 2 40 ASP H . . 1.800 1.979 1.909 2.035 0.235 20 0 "[ . 1 . 2]" 1
60 2 36 ARG O 2 40 ASP N . . 2.700 2.757 2.677 2.828 0.128 20 0 "[ . 1 . 2]" 1
61 2 37 VAL O 2 41 ARG H . . 1.800 1.857 1.801 1.883 0.083 19 0 "[ . 1 . 2]" 1
62 2 37 VAL O 2 41 ARG N . . 2.700 2.723 2.688 2.751 0.051 13 0 "[ . 1 . 2]" 1
stop_
save_
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