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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398883 |
1ttn   |
6609 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ttn
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 337
_Distance_constraint_stats_list.Viol_total 220.762
_Distance_constraint_stats_list.Viol_max 0.144
_Distance_constraint_stats_list.Viol_rms 0.0304
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0164
_Distance_constraint_stats_list.Viol_average_violations_only 0.0437
_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 24 CYS 0.261 0.035 12 0 "[ . 1 .]"
1 26 LEU 1.102 0.077 3 0 "[ . 1 .]"
1 27 ARG 1.114 0.139 10 0 "[ . 1 .]"
1 28 LEU 0.851 0.086 14 0 "[ . 1 .]"
1 29 ARG 0.468 0.042 5 0 "[ . 1 .]"
1 30 LEU 0.430 0.063 14 0 "[ . 1 .]"
1 34 LYS 0.430 0.063 14 0 "[ . 1 .]"
1 36 LEU 0.851 0.086 14 0 "[ . 1 .]"
1 38 LEU 1.102 0.077 3 0 "[ . 1 .]"
1 40 VAL 0.261 0.035 12 0 "[ . 1 .]"
1 41 ARG 0.720 0.082 5 0 "[ . 1 .]"
1 44 ASP 0.720 0.082 5 0 "[ . 1 .]"
1 45 THR 1.612 0.144 10 0 "[ . 1 .]"
1 46 VAL 0.472 0.062 12 0 "[ . 1 .]"
1 47 PHE 0.100 0.021 8 0 "[ . 1 .]"
1 48 HIS 0.197 0.050 13 0 "[ . 1 .]"
1 49 MET 1.744 0.144 10 0 "[ . 1 .]"
1 50 LYS 0.496 0.062 12 0 "[ . 1 .]"
1 51 ARG 1.852 0.136 11 0 "[ . 1 .]"
1 52 ARG 0.741 0.077 6 0 "[ . 1 .]"
1 53 LEU 0.132 0.026 6 0 "[ . 1 .]"
1 54 HIS 0.025 0.012 4 0 "[ . 1 .]"
1 55 ALA 1.752 0.136 11 0 "[ . 1 .]"
1 56 ALA 0.544 0.077 6 0 "[ . 1 .]"
1 65 ARG 1.464 0.095 5 0 "[ . 1 .]"
1 66 TRP 0.981 0.094 12 0 "[ . 1 .]"
1 67 PHE 0.176 0.027 11 0 "[ . 1 .]"
1 68 PHE 0.332 0.041 7 0 "[ . 1 .]"
1 71 ARG 0.332 0.041 7 0 "[ . 1 .]"
1 73 LEU 0.981 0.094 12 0 "[ . 1 .]"
1 77 MET 1.529 0.144 5 0 "[ . 1 .]"
1 78 LYS 0.456 0.110 5 0 "[ . 1 .]"
1 80 GLU 1.529 0.144 5 0 "[ . 1 .]"
1 82 LEU 0.456 0.110 5 0 "[ . 1 .]"
1 88 TYR 1.055 0.139 10 0 "[ . 1 .]"
1 90 VAL 0.259 0.042 5 0 "[ . 1 .]"
1 91 GLN 0.176 0.027 11 0 "[ . 1 .]"
1 92 VAL 0.269 0.035 2 0 "[ . 1 .]"
1 93 ILE 1.464 0.095 5 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 24 CYS H 1 40 VAL O 2.200 . 2.200 2.137 1.807 2.227 0.027 2 0 "[ . 1 .]" 1
2 1 24 CYS N 1 40 VAL O 3.300 2.200 3.300 2.838 2.576 2.972 . 0 0 "[ . 1 .]" 1
3 1 24 CYS O 1 40 VAL H 2.200 . 2.200 1.843 1.765 2.176 0.035 12 0 "[ . 1 .]" 1
4 1 24 CYS O 1 40 VAL N 3.300 2.200 3.300 2.725 2.544 3.133 . 0 0 "[ . 1 .]" 1
5 1 26 LEU H 1 38 LEU O 2.200 . 2.200 2.259 2.232 2.277 0.077 3 0 "[ . 1 .]" 1
6 1 26 LEU N 1 38 LEU O 3.300 2.200 3.300 3.164 3.043 3.217 . 0 0 "[ . 1 .]" 1
7 1 26 LEU O 1 38 LEU H 2.200 . 2.200 2.191 2.052 2.240 0.040 4 0 "[ . 1 .]" 1
8 1 26 LEU O 1 38 LEU N 3.300 2.200 3.300 2.922 2.810 3.061 . 0 0 "[ . 1 .]" 1
9 1 27 ARG H 1 88 TYR O 2.200 . 2.200 2.270 2.230 2.339 0.139 10 0 "[ . 1 .]" 1
10 1 27 ARG N 1 88 TYR O 3.300 2.200 3.300 3.222 3.181 3.284 . 0 0 "[ . 1 .]" 1
11 1 27 ARG O 1 90 VAL H 2.200 . 2.200 1.878 1.770 2.179 0.030 2 0 "[ . 1 .]" 1
12 1 27 ARG O 1 90 VAL N 3.300 2.200 3.300 2.671 2.588 2.801 . 0 0 "[ . 1 .]" 1
13 1 28 LEU H 1 36 LEU O 2.200 . 2.200 2.204 1.793 2.279 0.079 1 0 "[ . 1 .]" 1
14 1 28 LEU N 1 36 LEU O 3.300 2.200 3.300 3.038 2.611 3.169 . 0 0 "[ . 1 .]" 1
15 1 28 LEU O 1 36 LEU H 2.200 . 2.200 2.163 1.801 2.286 0.086 14 0 "[ . 1 .]" 1
16 1 28 LEU O 1 36 LEU N 3.300 2.200 3.300 2.981 2.652 3.125 . 0 0 "[ . 1 .]" 1
17 1 29 ARG H 1 90 VAL O 2.200 . 2.200 2.147 1.943 2.242 0.042 5 0 "[ . 1 .]" 1
18 1 29 ARG N 1 90 VAL O 3.300 2.200 3.300 3.026 2.888 3.187 . 0 0 "[ . 1 .]" 1
19 1 29 ARG O 1 92 VAL H 2.200 . 2.200 2.035 1.771 2.235 0.035 2 0 "[ . 1 .]" 1
20 1 29 ARG O 1 92 VAL N 3.300 2.200 3.300 2.905 2.554 3.180 . 0 0 "[ . 1 .]" 1
21 1 30 LEU H 1 34 LYS O 2.200 . 2.200 1.868 1.755 2.217 0.045 2 0 "[ . 1 .]" 1
22 1 30 LEU N 1 34 LYS O 3.300 2.200 3.300 2.790 2.623 3.160 . 0 0 "[ . 1 .]" 1
23 1 30 LEU O 1 34 LYS H 2.200 . 2.200 2.034 1.785 2.263 0.063 14 0 "[ . 1 .]" 1
24 1 30 LEU O 1 34 LYS N 3.300 2.200 3.300 2.867 2.428 3.175 . 0 0 "[ . 1 .]" 1
25 1 41 ARG O 1 44 ASP H 2.200 . 2.200 2.221 1.796 2.282 0.082 5 0 "[ . 1 .]" 1
26 1 41 ARG O 1 44 ASP N 3.300 2.200 3.300 3.057 2.580 3.133 . 0 0 "[ . 1 .]" 1
27 1 45 THR O 1 49 MET H 2.200 . 2.200 1.693 1.656 1.723 0.144 10 0 "[ . 1 .]" 1
28 1 45 THR O 1 49 MET N 3.300 2.200 3.300 2.639 2.580 2.690 . 0 0 "[ . 1 .]" 1
29 1 46 VAL O 1 50 LYS H 2.200 . 2.200 1.769 1.738 1.796 0.062 12 0 "[ . 1 .]" 1
30 1 46 VAL O 1 50 LYS N 3.300 2.200 3.300 2.541 2.456 2.643 . 0 0 "[ . 1 .]" 1
31 1 47 PHE O 1 51 ARG H 2.200 . 2.200 1.850 1.779 2.202 0.021 8 0 "[ . 1 .]" 1
32 1 47 PHE O 1 51 ARG N 3.300 2.200 3.300 2.672 2.590 2.950 . 0 0 "[ . 1 .]" 1
33 1 48 HIS O 1 52 ARG H 2.200 . 2.200 1.860 1.750 2.218 0.050 13 0 "[ . 1 .]" 1
34 1 48 HIS O 1 52 ARG N 3.300 2.200 3.300 2.770 2.665 3.028 . 0 0 "[ . 1 .]" 1
35 1 49 MET O 1 53 LEU H 2.200 . 2.200 2.152 1.952 2.226 0.026 6 0 "[ . 1 .]" 1
36 1 49 MET O 1 53 LEU N 3.300 2.200 3.300 2.854 2.605 3.024 . 0 0 "[ . 1 .]" 1
37 1 50 LYS O 1 54 HIS H 2.200 . 2.200 2.104 1.963 2.212 0.012 4 0 "[ . 1 .]" 1
38 1 50 LYS O 1 54 HIS N 3.300 2.200 3.300 3.015 2.884 3.144 . 0 0 "[ . 1 .]" 1
39 1 51 ARG O 1 55 ALA H 2.200 . 2.200 2.317 2.303 2.336 0.136 11 0 "[ . 1 .]" 1
40 1 51 ARG O 1 55 ALA N 3.300 2.200 3.300 3.251 3.184 3.302 0.002 11 0 "[ . 1 .]" 1
41 1 52 ARG O 1 56 ALA H 2.200 . 2.200 1.764 1.723 1.792 0.077 6 0 "[ . 1 .]" 1
42 1 52 ARG O 1 56 ALA N 3.300 2.200 3.300 2.585 2.393 2.712 . 0 0 "[ . 1 .]" 1
43 1 65 ARG H 1 93 ILE O 2.200 . 2.200 2.255 2.212 2.295 0.095 5 0 "[ . 1 .]" 1
44 1 65 ARG N 1 93 ILE O 3.300 2.200 3.300 3.150 3.020 3.235 . 0 0 "[ . 1 .]" 1
45 1 65 ARG O 1 93 ILE H 2.200 . 2.200 2.242 2.210 2.280 0.080 13 0 "[ . 1 .]" 1
46 1 65 ARG O 1 93 ILE N 3.300 2.200 3.300 2.949 2.851 3.073 . 0 0 "[ . 1 .]" 1
47 1 66 TRP O 1 73 LEU H 2.200 . 2.200 2.265 2.233 2.294 0.094 12 0 "[ . 1 .]" 1
48 1 66 TRP O 1 73 LEU N 3.300 2.200 3.300 3.155 3.083 3.204 . 0 0 "[ . 1 .]" 1
49 1 67 PHE H 1 91 GLN O 2.200 . 2.200 1.964 1.773 2.218 0.027 11 0 "[ . 1 .]" 1
50 1 67 PHE N 1 91 GLN O 3.300 2.200 3.300 2.628 2.496 2.822 . 0 0 "[ . 1 .]" 1
51 1 67 PHE O 1 91 GLN H 2.200 . 2.200 1.884 1.779 2.224 0.024 10 0 "[ . 1 .]" 1
52 1 67 PHE O 1 91 GLN N 3.300 2.200 3.300 2.555 2.469 2.990 . 0 0 "[ . 1 .]" 1
53 1 68 PHE H 1 71 ARG O 2.200 . 2.200 1.820 1.759 2.008 0.041 7 0 "[ . 1 .]" 1
54 1 68 PHE N 1 71 ARG O 3.300 2.200 3.300 2.718 2.630 2.791 . 0 0 "[ . 1 .]" 1
55 1 68 PHE O 1 71 ARG H 2.200 . 2.200 2.192 2.084 2.216 0.016 7 0 "[ . 1 .]" 1
56 1 68 PHE O 1 71 ARG N 3.300 2.200 3.300 3.063 2.997 3.125 . 0 0 "[ . 1 .]" 1
57 1 77 MET O 1 80 GLU H 2.200 . 2.200 2.302 2.256 2.344 0.144 5 0 "[ . 1 .]" 1
58 1 77 MET O 1 80 GLU N 3.300 2.200 3.300 3.031 2.992 3.080 . 0 0 "[ . 1 .]" 1
59 1 78 LYS O 1 82 LEU H 2.200 . 2.200 2.222 2.135 2.310 0.110 5 0 "[ . 1 .]" 1
60 1 78 LYS O 1 82 LEU N 3.300 2.200 3.300 3.053 2.945 3.154 . 0 0 "[ . 1 .]" 1
stop_
save_
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