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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376795 |
1fv7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fv7
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 72
_Distance_constraint_stats_list.Viol_count 112
_Distance_constraint_stats_list.Viol_total 15.863
_Distance_constraint_stats_list.Viol_max 0.055
_Distance_constraint_stats_list.Viol_rms 0.0058
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0129
_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 5CM 0.004 0.004 6 0 "[ . 1 ]"
1 2 DG 0.144 0.031 2 0 "[ . 1 ]"
1 3 5CM 0.291 0.031 2 0 "[ . 1 ]"
1 4 DG 0.166 0.027 9 0 "[ . 1 ]"
1 7 5CM 0.129 0.027 6 0 "[ . 1 ]"
1 8 DG 0.252 0.027 6 0 "[ . 1 ]"
1 9 5CM 0.110 0.025 9 0 "[ . 1 ]"
1 10 DG 0.014 0.008 2 0 "[ . 1 ]"
2 1 5CM 0.028 0.018 3 0 "[ . 1 ]"
2 2 DG 0.186 0.034 5 0 "[ . 1 ]"
2 3 5CM 0.304 0.055 6 0 "[ . 1 ]"
2 4 DG 0.172 0.055 6 0 "[ . 1 ]"
2 7 5CM 0.247 0.027 2 0 "[ . 1 ]"
2 8 DG 0.502 0.033 7 0 "[ . 1 ]"
2 9 5CM 0.289 0.043 5 0 "[ . 1 ]"
2 10 DG 0.048 0.043 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 1 5CM H1' 1 2 DG H8 2.900 . 4.000 3.856 3.572 4.004 0.004 6 0 "[ . 1 ]" 1
2 1 1 5CM H2' 1 2 DG H8 2.900 . 4.000 3.162 2.674 3.981 . 0 0 "[ . 1 ]" 1
3 1 1 5CM H2'' 1 2 DG H8 2.400 . 3.000 2.163 2.051 2.411 . 0 0 "[ . 1 ]" 1
4 1 1 5CM H3' 1 2 DG H8 3.400 . 5.000 4.480 4.267 4.710 . 0 0 "[ . 1 ]" 1
5 1 1 5CM H6 1 2 DG H8 4.600 . 7.200 4.763 4.016 5.650 . 0 0 "[ . 1 ]" 1
6 1 2 DG H1 2 8 DG H1 3.400 . 5.000 4.003 3.698 4.334 . 0 0 "[ . 1 ]" 1
7 1 2 DG H1 2 10 DG H1 3.400 . 5.000 3.652 3.145 4.190 . 0 0 "[ . 1 ]" 1
8 1 2 DG H1' 1 3 5CM H6 2.900 . 4.000 3.841 3.589 4.006 0.006 4 0 "[ . 1 ]" 1
9 1 2 DG H2' 1 3 5CM H6 2.900 . 4.000 3.997 3.908 4.031 0.031 2 0 "[ . 1 ]" 1
10 1 2 DG H2'' 1 3 5CM H6 2.400 . 3.000 2.370 2.327 2.419 . 0 0 "[ . 1 ]" 1
11 1 2 DG H3' 1 3 5CM H6 3.400 . 5.000 4.663 4.563 4.773 . 0 0 "[ . 1 ]" 1
12 1 2 DG H4' 1 3 5CM H6 4.400 . 7.000 5.813 5.563 6.120 . 0 0 "[ . 1 ]" 1
13 1 2 DG H8 1 3 5CM H6 4.600 . 7.200 5.650 5.354 5.895 . 0 0 "[ . 1 ]" 1
14 1 3 5CM H1' 1 4 DG H8 2.900 . 4.000 3.993 3.780 4.027 0.027 9 0 "[ . 1 ]" 1
15 1 3 5CM H2' 1 4 DG H8 2.900 . 4.000 3.569 2.949 4.004 0.004 2 0 "[ . 1 ]" 1
16 1 3 5CM H2'' 1 4 DG H8 2.400 . 3.000 2.234 2.020 2.373 . 0 0 "[ . 1 ]" 1
17 1 3 5CM H3' 1 4 DG H8 3.400 . 5.000 4.478 4.196 4.764 . 0 0 "[ . 1 ]" 1
18 1 3 5CM H4' 1 4 DG H8 4.400 . 7.000 6.008 5.633 6.277 . 0 0 "[ . 1 ]" 1
19 1 3 5CM H6 1 4 DG H8 4.600 . 7.200 5.118 4.400 5.819 . 0 0 "[ . 1 ]" 1
20 1 4 DG H1 2 8 DG H1 3.400 . 5.000 4.401 3.492 5.012 0.012 8 0 "[ . 1 ]" 1
21 1 7 5CM H1' 1 8 DG H8 2.900 . 4.000 4.000 3.872 4.027 0.027 6 0 "[ . 1 ]" 1
22 1 7 5CM H2' 1 8 DG H8 2.900 . 4.000 3.380 2.576 3.977 . 0 0 "[ . 1 ]" 1
23 1 7 5CM H2'' 1 8 DG H8 2.400 . 3.000 2.290 2.026 2.736 . 0 0 "[ . 1 ]" 1
24 1 7 5CM H4' 1 8 DG H8 4.400 . 7.000 5.989 5.291 6.346 . 0 0 "[ . 1 ]" 1
25 1 7 5CM H6 1 8 DG H8 4.600 . 7.200 5.310 4.084 6.020 . 0 0 "[ . 1 ]" 1
26 1 8 DG H1 2 2 DG H1 3.400 . 5.000 4.087 3.522 4.911 . 0 0 "[ . 1 ]" 1
27 1 8 DG H1 2 4 DG H1 3.400 . 5.000 4.501 3.648 5.017 0.017 10 0 "[ . 1 ]" 1
28 1 8 DG H1' 1 9 5CM H6 2.900 . 4.000 3.946 3.704 4.025 0.025 9 0 "[ . 1 ]" 1
29 1 8 DG H2' 1 9 5CM H6 2.900 . 4.000 3.500 2.071 4.008 0.008 4 0 "[ . 1 ]" 1
30 1 8 DG H2'' 1 9 5CM H6 2.400 . 3.000 2.268 2.079 2.462 . 0 0 "[ . 1 ]" 1
31 1 8 DG H3' 1 9 5CM H6 3.400 . 5.000 4.583 4.068 5.010 0.010 10 0 "[ . 1 ]" 1
32 1 8 DG H4' 1 9 5CM H6 4.400 . 7.000 6.027 5.410 6.300 . 0 0 "[ . 1 ]" 1
33 1 8 DG H8 1 9 5CM H6 4.600 . 7.200 5.087 4.233 5.712 . 0 0 "[ . 1 ]" 1
34 1 9 5CM H1' 1 10 DG H8 2.900 . 4.000 3.718 3.099 4.008 0.008 2 0 "[ . 1 ]" 1
35 1 9 5CM H2' 1 10 DG H8 2.900 . 4.000 3.517 2.217 3.783 . 0 0 "[ . 1 ]" 1
36 1 9 5CM H2'' 1 10 DG H8 2.400 . 3.000 2.079 1.967 2.252 . 0 0 "[ . 1 ]" 1
37 1 9 5CM H3' 1 10 DG H8 3.400 . 5.000 4.393 4.078 4.582 . 0 0 "[ . 1 ]" 1
38 1 9 5CM H6 1 10 DG H8 4.600 . 7.200 5.250 4.480 5.595 . 0 0 "[ . 1 ]" 1
39 1 10 DG H1 2 2 DG H1 3.400 . 5.000 3.578 3.284 4.022 . 0 0 "[ . 1 ]" 1
40 2 1 5CM H1' 2 2 DG H8 2.900 . 4.000 3.836 3.417 4.018 0.018 3 0 "[ . 1 ]" 1
41 2 1 5CM H2' 2 2 DG H8 2.900 . 4.000 3.002 2.524 3.496 . 0 0 "[ . 1 ]" 1
42 2 1 5CM H2'' 2 2 DG H8 2.400 . 3.000 2.194 2.018 2.352 . 0 0 "[ . 1 ]" 1
43 2 1 5CM H3' 2 2 DG H8 3.400 . 5.000 4.558 4.342 4.843 . 0 0 "[ . 1 ]" 1
44 2 1 5CM H6 2 2 DG H8 4.600 . 7.200 4.492 4.044 5.006 . 0 0 "[ . 1 ]" 1
45 2 2 DG H1' 2 3 5CM H6 2.900 . 4.000 3.789 3.339 4.020 0.020 5 0 "[ . 1 ]" 1
46 2 2 DG H2' 2 3 5CM H6 2.900 . 4.000 3.993 3.812 4.034 0.034 5 0 "[ . 1 ]" 1
47 2 2 DG H2'' 2 3 5CM H6 2.400 . 3.000 2.357 2.136 2.453 . 0 0 "[ . 1 ]" 1
48 2 2 DG H3' 2 3 5CM H6 3.400 . 5.000 4.683 4.574 4.933 . 0 0 "[ . 1 ]" 1
49 2 2 DG H4' 2 3 5CM H6 4.400 . 7.000 5.694 5.505 6.115 . 0 0 "[ . 1 ]" 1
50 2 2 DG H8 2 3 5CM H6 4.600 . 7.200 5.646 5.331 5.947 . 0 0 "[ . 1 ]" 1
51 2 3 5CM H1' 2 4 DG H8 2.900 . 4.000 3.986 3.797 4.055 0.055 6 0 "[ . 1 ]" 1
52 2 3 5CM H2' 2 4 DG H8 2.900 . 4.000 3.506 2.465 4.011 0.011 4 0 "[ . 1 ]" 1
53 2 3 5CM H2'' 2 4 DG H8 2.400 . 3.000 2.280 2.006 2.524 . 0 0 "[ . 1 ]" 1
54 2 3 5CM H3' 2 4 DG H8 3.400 . 5.000 4.602 4.155 4.993 . 0 0 "[ . 1 ]" 1
55 2 3 5CM H4' 2 4 DG H8 4.400 . 7.000 6.110 5.754 6.335 . 0 0 "[ . 1 ]" 1
56 2 3 5CM H6 2 4 DG H8 4.600 . 7.200 5.112 3.903 5.771 . 0 0 "[ . 1 ]" 1
57 2 7 5CM H1' 2 8 DG H8 2.900 . 4.000 4.009 3.991 4.021 0.021 4 0 "[ . 1 ]" 1
58 2 7 5CM H2' 2 8 DG H8 2.900 . 4.000 3.827 3.297 4.027 0.027 9 0 "[ . 1 ]" 1
59 2 7 5CM H2'' 2 8 DG H8 2.400 . 3.000 2.308 2.072 2.437 . 0 0 "[ . 1 ]" 1
60 2 7 5CM H4' 2 8 DG H8 3.400 . 6.000 5.626 5.164 6.027 0.027 2 0 "[ . 1 ]" 1
61 2 7 5CM H6 2 8 DG H8 4.600 . 7.200 5.771 4.830 6.157 . 0 0 "[ . 1 ]" 1
62 2 8 DG H1' 2 9 5CM H6 2.900 . 4.000 3.947 3.775 4.018 0.018 6 0 "[ . 1 ]" 1
63 2 8 DG H2' 2 9 5CM H6 2.900 . 4.000 3.454 2.745 3.975 . 0 0 "[ . 1 ]" 1
64 2 8 DG H2'' 2 9 5CM H6 2.400 . 3.000 2.161 2.021 2.378 . 0 0 "[ . 1 ]" 1
65 2 8 DG H3' 2 9 5CM H6 3.400 . 5.000 4.454 4.236 4.783 . 0 0 "[ . 1 ]" 1
66 2 8 DG H4' 2 9 5CM H6 3.400 . 6.000 6.018 6.005 6.033 0.033 7 0 "[ . 1 ]" 1
67 2 8 DG H8 2 9 5CM H6 4.600 . 7.200 5.061 4.223 5.571 . 0 0 "[ . 1 ]" 1
68 2 9 5CM H1' 2 10 DG H8 2.900 . 4.000 3.800 3.410 4.043 0.043 5 0 "[ . 1 ]" 1
69 2 9 5CM H2' 2 10 DG H8 2.900 . 4.000 3.632 3.292 3.725 . 0 0 "[ . 1 ]" 1
70 2 9 5CM H2'' 2 10 DG H8 2.400 . 3.000 2.101 2.003 2.275 . 0 0 "[ . 1 ]" 1
71 2 9 5CM H3' 2 10 DG H8 3.400 . 5.000 4.452 4.292 4.755 . 0 0 "[ . 1 ]" 1
72 2 9 5CM H6 2 10 DG H8 4.600 . 7.200 5.225 4.770 5.477 . 0 0 "[ . 1 ]" 1
stop_
save_
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