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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374680 |
1ekd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ekd
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 86
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.088
_Distance_constraint_stats_list.Viol_max 0.047
_Distance_constraint_stats_list.Viol_rms 0.0058
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0221
_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 G 0.000 0.000 . 0 "[ ]"
1 2 G 0.000 0.000 . 0 "[ ]"
1 3 C 0.024 0.024 1 0 "[ ]"
1 4 G 0.041 0.024 1 0 "[ ]"
1 5 U 0.056 0.047 1 0 "[ ]"
1 6 G 0.047 0.047 1 0 "[ ]"
1 7 C 0.000 0.000 . 0 "[ ]"
1 8 C 0.000 0.000 . 0 "[ ]"
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 G H1' 1 1 G H2' . . 3.404 2.733 2.733 2.733 . 0 0 "[ ]" 1
2 1 1 G H1' 1 1 G H3' . 2.228 4.137 3.753 3.753 3.753 . 0 0 "[ ]" 1
3 1 1 G H1' 1 1 G H4' . 2.300 4.271 3.344 3.344 3.344 . 0 0 "[ ]" 1
4 1 1 G H1' 1 1 G H8 . 2.245 4.169 3.739 3.739 3.739 . 0 0 "[ ]" 1
5 1 1 G H2' 1 1 G H8 . 2.411 4.478 4.150 4.150 4.150 . 0 0 "[ ]" 1
6 1 1 G H2' 1 2 G H1' . 2.841 5.276 4.039 4.039 4.039 . 0 0 "[ ]" 1
7 1 1 G H2' 1 2 G H8 . . 3.081 2.426 2.426 2.426 . 0 0 "[ ]" 1
8 1 1 G H3' 1 1 G H8 . . 3.697 3.016 3.016 3.016 . 0 0 "[ ]" 1
9 1 1 G H3' 1 2 G H8 . . 6.000 3.136 3.136 3.136 . 0 0 "[ ]" 1
10 1 1 G H5' 1 1 G H8 . 2.202 4.090 3.627 3.627 3.627 . 0 0 "[ ]" 1
11 1 2 G H1' 1 2 G H2' . . 3.151 2.737 2.737 2.737 . 0 0 "[ ]" 1
12 1 2 G H1' 1 2 G H3' . . 4.043 3.806 3.806 3.806 . 0 0 "[ ]" 1
13 1 2 G H1' 1 2 G H4' . 3.013 5.595 3.297 3.297 3.297 . 0 0 "[ ]" 1
14 1 2 G H1' 1 2 G H8 . 2.372 4.406 3.808 3.808 3.808 . 0 0 "[ ]" 1
15 1 2 G H2' 1 2 G H8 . . 6.000 3.965 3.965 3.965 . 0 0 "[ ]" 1
16 1 2 G H2' 1 3 C H5 . 2.178 6.000 3.889 3.889 3.889 . 0 0 "[ ]" 1
17 1 2 G H2' 1 3 C H6 . . 4.500 2.247 2.247 2.247 . 0 0 "[ ]" 1
18 1 2 G H3' 1 2 G H8 . . 3.479 2.945 2.945 2.945 . 0 0 "[ ]" 1
19 1 2 G H3' 1 3 C H5 . . 4.395 3.932 3.932 3.932 . 0 0 "[ ]" 1
20 1 2 G H5' 1 2 G H8 . 2.304 4.279 4.044 4.044 4.044 . 0 0 "[ ]" 1
21 1 2 G H8 1 3 C H5 . 3.048 5.661 4.407 4.407 4.407 . 0 0 "[ ]" 1
22 1 3 C H1' 1 3 C H2' . . 3.250 2.742 2.742 2.742 . 0 0 "[ ]" 1
23 1 3 C H1' 1 3 C H3' . 2.040 3.789 3.788 3.788 3.788 . 0 0 "[ ]" 1
24 1 3 C H1' 1 3 C H4' . 2.170 4.029 3.269 3.269 3.269 . 0 0 "[ ]" 1
25 1 3 C H1' 1 3 C H6 . 2.401 4.458 3.675 3.675 3.675 . 0 0 "[ ]" 1
26 1 3 C H1' 1 4 G H5' . 2.873 5.335 4.929 4.929 4.929 . 0 0 "[ ]" 1
27 1 3 C H1' 1 4 G H8 . 2.663 4.946 4.715 4.715 4.715 . 0 0 "[ ]" 1
28 1 3 C H2' 1 3 C H6 . . 6.000 3.772 3.772 3.772 . 0 0 "[ ]" 1
29 1 3 C H2' 1 4 G H1' . 2.138 3.971 3.995 3.995 3.995 0.024 1 0 "[ ]" 1
30 1 3 C H2' 1 4 G H8 . . 3.418 2.193 2.193 2.193 . 0 0 "[ ]" 1
31 1 3 C H3' 1 3 C H5 . 2.178 6.000 4.448 4.448 4.448 . 0 0 "[ ]" 1
32 1 3 C H3' 1 3 C H6 . . 6.000 2.605 2.605 2.605 . 0 0 "[ ]" 1
33 1 3 C H3' 1 4 G H8 . 2.007 3.727 3.140 3.140 3.140 . 0 0 "[ ]" 1
34 1 3 C H5 1 3 C H6 . . 3.157 2.410 2.410 2.410 . 0 0 "[ ]" 1
35 1 4 G H1' 1 4 G H2' . . 4.181 2.741 2.741 2.741 . 0 0 "[ ]" 1
36 1 4 G H1' 1 4 G H3' . 2.088 3.877 3.817 3.817 3.817 . 0 0 "[ ]" 1
37 1 4 G H1' 1 4 G H4' . 2.027 3.764 3.301 3.301 3.301 . 0 0 "[ ]" 1
38 1 4 G H1' 1 4 G H8 . 2.328 4.323 3.763 3.763 3.763 . 0 0 "[ ]" 1
39 1 4 G H1' 1 5 U H6 . 2.658 4.936 4.944 4.944 4.944 0.008 1 0 "[ ]" 1
40 1 4 G H2' 1 4 G H8 . . 6.000 4.081 4.081 4.081 . 0 0 "[ ]" 1
41 1 4 G H2' 1 5 U H6 . . 6.000 2.381 2.381 2.381 . 0 0 "[ ]" 1
42 1 4 G H3' 1 4 G H8 . . 6.000 3.165 3.165 3.165 . 0 0 "[ ]" 1
43 1 4 G H3' 1 5 U H5 . 2.165 4.022 3.533 3.533 3.533 . 0 0 "[ ]" 1
44 1 4 G H3' 1 5 U H6 . . 3.330 3.031 3.031 3.031 . 0 0 "[ ]" 1
45 1 4 G H5' 1 4 G H8 . 2.189 4.065 4.074 4.074 4.074 0.009 1 0 "[ ]" 1
46 1 4 G H5'' 1 4 G H8 . . 4.500 4.403 4.403 4.403 . 0 0 "[ ]" 1
47 1 4 G H8 1 5 U H5 . 2.533 4.705 3.990 3.990 3.990 . 0 0 "[ ]" 1
48 1 5 U H1' 1 5 U H2' . . 3.300 2.767 2.767 2.767 . 0 0 "[ ]" 1
49 1 5 U H1' 1 5 U H3' . 2.284 4.241 3.809 3.809 3.809 . 0 0 "[ ]" 1
50 1 5 U H1' 1 5 U H4' . 2.150 3.994 3.246 3.246 3.246 . 0 0 "[ ]" 1
51 1 5 U H1' 1 5 U H6 . 2.188 4.063 3.685 3.685 3.685 . 0 0 "[ ]" 1
52 1 5 U H1' 1 6 G H8 . 2.238 4.156 4.203 4.203 4.203 0.047 1 0 "[ ]" 1
53 1 5 U H2' 1 6 G H8 . . 3.336 2.105 2.105 2.105 . 0 0 "[ ]" 1
54 1 5 U H3' 1 5 U H6 . . 6.000 2.665 2.665 2.665 . 0 0 "[ ]" 1
55 1 5 U H3' 1 6 G H8 . . 6.000 4.056 4.056 4.056 . 0 0 "[ ]" 1
56 1 5 U H5 1 5 U H6 . . 3.305 2.416 2.416 2.416 . 0 0 "[ ]" 1
57 1 6 G H1' 1 6 G H2' . . 6.000 2.726 2.726 2.726 . 0 0 "[ ]" 1
58 1 6 G H1' 1 6 G H3' . . 6.000 3.803 3.803 3.803 . 0 0 "[ ]" 1
59 1 6 G H1' 1 6 G H4' . 2.015 3.742 3.350 3.350 3.350 . 0 0 "[ ]" 1
60 1 6 G H1' 1 6 G H8 . 2.313 4.296 3.778 3.778 3.778 . 0 0 "[ ]" 1
61 1 6 G H2' 1 6 G H8 . . 6.000 4.054 4.054 4.054 . 0 0 "[ ]" 1
62 1 6 G H2' 1 7 C H1' . 2.544 4.725 4.140 4.140 4.140 . 0 0 "[ ]" 1
63 1 6 G H2' 1 7 C H5 . 2.126 6.000 3.797 3.797 3.797 . 0 0 "[ ]" 1
64 1 6 G H2' 1 7 C H6 . . 6.000 2.245 2.245 2.245 . 0 0 "[ ]" 1
65 1 6 G H3' 1 6 G H8 . . 6.000 2.999 2.999 2.999 . 0 0 "[ ]" 1
66 1 6 G H3' 1 7 C H5 . 2.126 6.000 3.803 3.803 3.803 . 0 0 "[ ]" 1
67 1 6 G H3' 1 7 C H6 . . 6.000 3.329 3.329 3.329 . 0 0 "[ ]" 1
68 1 6 G H5' 1 6 G H8 . 2.293 4.258 3.855 3.855 3.855 . 0 0 "[ ]" 1
69 1 6 G H8 1 7 C H5 . 2.387 4.433 4.311 4.311 4.311 . 0 0 "[ ]" 1
70 1 7 C H1' 1 7 C H2' . . 4.500 2.756 2.756 2.756 . 0 0 "[ ]" 1
71 1 7 C H1' 1 7 C H3' . . 4.500 3.808 3.808 3.808 . 0 0 "[ ]" 1
72 1 7 C H2' 1 8 C H1' . 2.463 6.000 4.481 4.481 4.481 . 0 0 "[ ]" 1
73 1 7 C H2' 1 8 C H5 . . 6.000 3.472 3.472 3.472 . 0 0 "[ ]" 1
74 1 7 C H2' 1 8 C H6 . . 3.150 2.205 2.205 2.205 . 0 0 "[ ]" 1
75 1 7 C H3' 1 7 C H5 . 2.532 4.703 4.699 4.699 4.699 . 0 0 "[ ]" 1
76 1 7 C H3' 1 7 C H6 . . 3.080 2.754 2.754 2.754 . 0 0 "[ ]" 1
77 1 7 C H3' 1 8 C H5 . . 6.000 3.946 3.946 3.946 . 0 0 "[ ]" 1
78 1 7 C H5 1 7 C H6 . . 3.114 2.411 2.411 2.411 . 0 0 "[ ]" 1
79 1 7 C H5 1 8 C H5 . 2.669 4.957 4.102 4.102 4.102 . 0 0 "[ ]" 1
80 1 8 C H1' 1 8 C H2' . . 3.176 2.786 2.786 2.786 . 0 0 "[ ]" 1
81 1 8 C H1' 1 8 C H4' . 2.463 6.000 3.168 3.168 3.168 . 0 0 "[ ]" 1
82 1 8 C H1' 1 8 C H5' . 2.592 4.814 4.662 4.662 4.662 . 0 0 "[ ]" 1
83 1 8 C H1' 1 8 C H6 . 2.295 4.262 3.704 3.704 3.704 . 0 0 "[ ]" 1
84 1 8 C H2' 1 8 C H6 . . 3.572 3.526 3.526 3.526 . 0 0 "[ ]" 1
85 1 8 C H3' 1 8 C H6 . . 3.084 2.440 2.440 2.440 . 0 0 "[ ]" 1
86 1 8 C H5 1 8 C H6 . . 2.940 2.414 2.414 2.414 . 0 0 "[ ]" 1
stop_
save_
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