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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476212 |
1buf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1buf
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 31
_Distance_constraint_stats_list.Viol_total 23.832
_Distance_constraint_stats_list.Viol_max 4.204
_Distance_constraint_stats_list.Viol_rms 0.8261
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3972
_Distance_constraint_stats_list.Viol_average_violations_only 0.7688
_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 2 DA 1.393 0.349 1 0 "[ ]"
1 3 DA 0.160 0.160 1 0 "[ ]"
1 4 DT 6.300 2.934 1 1 [+]
1 5 DT 1.065 1.044 1 1 [+]
1 6 DG 6.392 2.934 1 1 [+]
2 2 DA 9.223 4.204 1 1 [+]
2 4 DT 11.955 4.204 1 1 [+]
2 6 DG 5.032 2.243 1 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 2 DA H1' 1 2 DA H2' 3.653 3.432 5.653 3.083 3.083 3.083 0.349 1 0 "[ ]" 1
2 1 2 DA H1' 1 2 DA H2'' 2.667 2.567 4.667 2.301 2.301 2.301 0.266 1 0 "[ ]" 1
3 1 2 DA H1' 1 2 DA H3' 4.245 4.045 6.245 3.779 3.779 3.779 0.266 1 0 "[ ]" 1
4 1 2 DA H1' 1 2 DA H4' 3.216 3.109 5.216 3.261 3.261 3.261 . 0 0 "[ ]" 1
5 1 2 DA H2' 1 2 DA H3' 2.685 2.585 4.685 2.303 2.303 2.303 0.282 1 0 "[ ]" 1
6 1 2 DA H2'' 1 2 DA H4' 3.596 3.234 5.596 4.038 4.038 4.038 . 0 0 "[ ]" 1
7 1 2 DA H3' 1 2 DA H4' 3.220 3.020 5.220 2.790 2.790 2.790 0.230 1 0 "[ ]" 1
8 1 3 DA H1' 1 4 DT C7 5.367 4.798 7.367 5.270 5.270 5.270 . 0 0 "[ ]" 1
9 1 3 DA H2' 1 4 DT C7 4.044 3.422 6.044 3.262 3.262 3.262 0.160 1 0 "[ ]" 1
10 1 3 DA H3' 1 4 DT C7 4.867 4.268 6.867 5.046 5.046 5.046 . 0 0 "[ ]" 1
11 1 4 DT H1' 1 4 DT Q2' 3.057 2.637 5.057 2.125 2.125 2.125 0.512 1 1 [+] 1
12 1 4 DT H1' 1 4 DT H4' 3.217 2.829 5.217 2.809 2.809 2.809 0.020 1 0 "[ ]" 1
13 1 4 DT H1' 1 5 DT C7 4.990 4.390 6.990 5.182 5.182 5.182 . 0 0 "[ ]" 1
14 1 4 DT H1' 1 6 DG H8 3.213 2.927 5.213 8.147 8.147 8.147 2.934 1 1 [+] 1
15 1 4 DT Q2' 1 4 DT H3' 2.507 2.370 4.507 2.048 2.048 2.048 0.322 1 0 "[ ]" 1
16 1 4 DT Q2' 1 4 DT H4' 4.490 4.090 6.490 3.259 3.259 3.259 0.831 1 1 [+] 1
17 1 4 DT Q2' 1 5 DT C7 4.439 3.541 6.439 2.497 2.497 2.497 1.044 1 1 [+] 1
18 1 4 DT Q2' 1 6 DG H8 3.468 2.742 5.468 5.926 5.926 5.926 0.458 1 0 "[ ]" 1
19 1 4 DT H3' 1 4 DT H4' 2.805 2.705 4.805 2.782 2.782 2.782 . 0 0 "[ ]" 1
20 1 4 DT H3' 1 5 DT C7 4.642 4.138 6.642 4.117 4.117 4.117 0.021 1 0 "[ ]" 1
21 1 6 DG H1' 1 6 DG H2' 2.857 2.649 4.857 3.073 3.073 3.073 . 0 0 "[ ]" 1
22 1 6 DG H1' 1 6 DG H2'' 2.430 2.330 4.430 2.312 2.312 2.312 0.018 1 0 "[ ]" 1
23 1 6 DG H1' 1 6 DG H3' 4.015 3.915 6.015 3.764 3.764 3.764 0.151 1 0 "[ ]" 1
24 1 6 DG H1' 1 6 DG H4' 3.003 2.903 5.003 3.109 3.109 3.109 . 0 0 "[ ]" 1
25 1 6 DG H1' 1 6 DG H8 3.653 3.507 5.653 3.838 3.838 3.838 . 0 0 "[ ]" 1
26 1 6 DG H1' 2 2 DA H4' 3.943 3.662 5.943 8.775 8.775 8.775 2.832 1 1 [+] 1
27 1 6 DG H2' 1 6 DG H3' 2.273 2.173 4.273 2.281 2.281 2.281 . 0 0 "[ ]" 1
28 1 6 DG H2' 1 6 DG H4' 4.422 3.752 6.422 3.977 3.977 3.977 . 0 0 "[ ]" 1
29 1 6 DG H2' 1 6 DG H8 2.185 2.085 4.185 2.394 2.394 2.394 . 0 0 "[ ]" 1
30 1 6 DG H2'' 1 6 DG H4' 3.915 3.715 5.915 3.879 3.879 3.879 . 0 0 "[ ]" 1
31 1 6 DG H3' 1 6 DG H4' 2.857 2.746 4.857 2.788 2.788 2.788 . 0 0 "[ ]" 1
32 1 6 DG H4' 1 6 DG H8 4.500 4.300 6.500 4.465 4.465 4.465 . 0 0 "[ ]" 1
33 2 2 DA H1' 2 2 DA H3' 3.535 3.335 5.535 3.780 3.780 3.780 . 0 0 "[ ]" 1
34 2 2 DA H1' 2 2 DA H4' 2.970 2.770 4.970 3.261 3.261 3.261 . 0 0 "[ ]" 1
35 2 2 DA Q2' 2 2 DA H3' . 2.664 4.172 2.190 2.190 2.190 0.474 1 0 "[ ]" 1
36 2 2 DA Q2' 2 2 DA H4' 3.561 3.319 5.561 3.580 3.580 3.580 . 0 0 "[ ]" 1
37 2 2 DA Q2' 2 4 DT H6 2.507 2.407 4.507 6.220 6.220 6.220 1.713 1 1 [+] 1
38 2 2 DA H3' 2 2 DA H4' 2.665 2.465 4.665 2.790 2.790 2.790 . 0 0 "[ ]" 1
39 2 2 DA H3' 2 4 DT H6 2.950 2.750 4.950 9.154 9.154 9.154 4.204 1 1 [+] 1
40 2 4 DT H1' 2 4 DT Q2' 2.315 2.215 4.315 2.126 2.126 2.126 0.089 1 0 "[ ]" 1
41 2 4 DT H1' 2 6 DG H8 3.905 3.805 5.905 8.148 8.148 8.148 2.243 1 1 [+] 1
42 2 4 DT Q2' 2 4 DT H3' 3.200 3.076 4.405 2.048 2.048 2.048 1.028 1 1 [+] 1
43 2 4 DT Q2' 2 4 DT H4' 3.753 3.382 5.753 3.259 3.259 3.259 0.123 1 0 "[ ]" 1
44 2 4 DT Q2' 2 4 DT H6 2.994 2.619 4.994 2.143 2.143 2.143 0.476 1 0 "[ ]" 1
45 2 4 DT Q2' 2 6 DG H8 4.216 3.729 5.315 5.926 5.926 5.926 0.611 1 1 [+] 1
46 2 4 DT H3' 2 6 DG H8 4.415 4.215 6.415 7.884 7.884 7.884 1.469 1 1 [+] 1
47 2 6 DG H1' 2 6 DG H2' 3.395 3.152 5.395 3.074 3.074 3.074 0.078 1 0 "[ ]" 1
48 2 6 DG H1' 2 6 DG H2'' 2.278 2.178 4.278 2.313 2.313 2.313 . 0 0 "[ ]" 1
49 2 6 DG H1' 2 6 DG H3' 3.987 3.728 5.987 3.765 3.765 3.765 . 0 0 "[ ]" 1
50 2 6 DG H1' 2 6 DG H4' 2.968 2.868 4.968 3.108 3.108 3.108 . 0 0 "[ ]" 1
51 2 6 DG H1' 2 6 DG H8 3.785 3.685 5.785 3.838 3.838 3.838 . 0 0 "[ ]" 1
52 2 6 DG H2' 2 6 DG H3' 2.508 2.408 4.508 2.281 2.281 2.281 0.127 1 0 "[ ]" 1
53 2 6 DG H2' 2 6 DG H4' 4.055 3.855 6.055 3.976 3.976 3.976 . 0 0 "[ ]" 1
54 2 6 DG H2' 2 6 DG H8 2.458 2.358 4.458 2.394 2.394 2.394 . 0 0 "[ ]" 1
55 2 6 DG H2'' 2 6 DG H3' 2.663 2.497 4.663 2.701 2.701 2.701 . 0 0 "[ ]" 1
56 2 6 DG H2'' 2 6 DG H4' 3.985 3.785 5.985 3.878 3.878 3.878 . 0 0 "[ ]" 1
57 2 6 DG H2'' 2 6 DG H8 5.094 3.661 7.094 3.875 3.875 3.875 . 0 0 "[ ]" 1
58 2 6 DG H3' 2 6 DG H4' 2.900 2.800 4.900 2.789 2.789 2.789 0.011 1 0 "[ ]" 1
59 2 6 DG H3' 2 6 DG H8 3.521 3.369 5.521 3.787 3.787 3.787 . 0 0 "[ ]" 1
60 2 6 DG H4' 2 6 DG H8 5.155 4.955 7.155 4.463 4.463 4.463 0.492 1 0 "[ ]" 1
stop_
save_
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