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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382463 |
1jjp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jjp
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 94
_Distance_constraint_stats_list.Viol_count 210
_Distance_constraint_stats_list.Viol_total 3202.335
_Distance_constraint_stats_list.Viol_max 7.632
_Distance_constraint_stats_list.Viol_rms 1.3513
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5323
_Distance_constraint_stats_list.Viol_average_violations_only 1.9062
_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 DG 385.630 7.632 2 8 [*+***-**]
1 2 DG 4.957 0.456 5 0 "[ . ]"
1 3 DG 1.734 0.350 8 0 "[ . ]"
1 4 DA 0.000 0.000 . 0 "[ . ]"
1 5 DG 100.461 7.632 2 8 [*+***-**]
1 6 DG 68.068 5.186 7 8 [**-***+*]
1 8 DT 4.332 0.748 5 3 "[- + * ]"
1 9 DT 0.000 0.000 . 0 "[ . ]"
1 10 DG 199.658 4.268 7 8 [*****-+*]
1 11 DG 30.765 2.036 7 8 [**-***+*]
1 12 DG 1.257 0.273 5 0 "[ . ]"
1 13 DA 3.723 0.748 5 3 "[- + * ]"
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 DG H1 1 1 DG Q2 3.000 2.100 3.900 2.256 2.203 2.319 . 0 0 "[ . ]" 1
2 1 1 DG H1 1 6 DG H1 4.000 2.800 5.200 8.699 8.012 9.172 3.972 7 8 [**-***+*] 1
3 1 1 DG H1 1 10 DG H1 4.000 2.800 5.200 6.854 6.216 7.070 1.870 2 8 [*+***-**] 1
4 1 1 DG H1 1 10 DG H1' 5.500 4.000 7.000 10.698 10.248 10.953 3.953 7 8 [**-***+*] 1
5 1 1 DG H1 1 10 DG Q2' 5.500 4.000 7.000 8.803 8.396 9.075 2.075 8 8 [**-****+] 1
6 1 1 DG H1 1 10 DG H3' 5.500 4.000 7.000 9.883 9.318 10.380 3.380 8 8 [*****-*+] 1
7 1 1 DG H1 1 11 DG H1 4.000 2.800 5.200 3.269 3.048 3.378 . 0 0 "[ . ]" 1
8 1 1 DG H1 1 11 DG H1' 5.500 4.000 7.000 6.121 5.837 6.460 . 0 0 "[ . ]" 1
9 1 1 DG H1 1 11 DG Q2 5.500 4.000 7.000 3.852 3.728 3.935 0.272 6 0 "[ . ]" 1
10 1 1 DG H1 1 11 DG H8 5.500 4.000 7.000 6.528 6.169 6.864 . 0 0 "[ . ]" 1
11 1 1 DG Q2' 1 6 DG Q2 5.500 4.000 7.000 11.911 11.258 12.186 5.186 7 8 [**-***+*] 1
12 1 1 DG Q2 1 10 DG H1' 5.500 4.000 7.000 10.075 9.421 10.328 3.328 7 8 [**-***+*] 1
13 1 1 DG Q2 1 10 DG Q2' . 2.800 3.900 7.899 7.283 8.168 4.268 7 8 [**-***+*] 1
14 1 1 DG Q2 1 10 DG H3' 4.000 2.800 5.200 8.783 8.381 9.324 4.124 8 8 [-******+] 1
15 1 1 DG Q2 1 10 DG H8 5.500 4.000 7.000 10.641 10.102 10.868 3.868 7 8 [**-***+*] 1
16 1 1 DG Q2 1 11 DG H1 . 4.000 5.200 3.824 3.751 3.882 0.249 2 0 "[ . ]" 1
17 1 1 DG Q2 1 11 DG H1' 5.500 4.000 7.000 4.037 3.685 4.397 0.315 3 0 "[ . ]" 1
18 1 1 DG Q2 1 11 DG Q2 5.500 4.000 7.000 2.706 2.588 2.959 1.412 6 8 [**-**+**] 1
19 1 1 DG Q2 1 11 DG H8 3.000 2.100 3.900 5.581 5.210 5.936 2.036 7 8 [**-***+*] 1
20 1 1 DG H8 1 5 DG H1 4.000 2.800 5.200 9.978 9.799 10.268 5.068 2 8 [*+***-**] 1
21 1 1 DG H8 1 5 DG Q2 3.000 2.100 3.900 11.196 10.994 11.532 7.632 2 8 [*+***-**] 1
22 1 2 DG H1 1 2 DG H21 3.000 2.100 3.900 2.299 2.209 2.372 . 0 0 "[ . ]" 1
23 1 2 DG H1 1 2 DG H22 3.000 2.100 3.900 3.504 3.435 3.561 . 0 0 "[ . ]" 1
24 1 2 DG H1 1 3 DG H1 3.000 2.100 3.900 3.929 3.697 4.017 0.117 8 0 "[ . ]" 1
25 1 2 DG H1 1 3 DG H1' 5.500 4.000 7.000 6.082 5.905 6.356 . 0 0 "[ . ]" 1
26 1 2 DG H1 1 5 DG H1 4.000 2.800 5.200 4.274 4.202 4.384 . 0 0 "[ . ]" 1
27 1 2 DG H1 1 5 DG Q2 5.500 4.000 7.000 6.118 6.049 6.181 . 0 0 "[ . ]" 1
28 1 2 DG H1 1 5 DG H8 5.500 4.000 7.000 5.287 4.965 5.663 . 0 0 "[ . ]" 1
29 1 2 DG H1 1 11 DG H1 5.500 4.000 7.000 4.415 4.250 4.666 . 0 0 "[ . ]" 1
30 1 2 DG H1 1 12 DG H1 4.000 2.800 5.200 4.548 4.305 4.949 . 0 0 "[ . ]" 1
31 1 2 DG H1' 1 12 DG H1 5.500 4.000 7.000 6.283 6.205 6.445 . 0 0 "[ . ]" 1
32 1 2 DG H2'' 1 12 DG H1 5.500 4.000 7.000 5.556 5.384 5.739 . 0 0 "[ . ]" 1
33 1 2 DG H21 1 3 DG H1 5.500 4.000 7.000 4.519 4.165 4.790 . 0 0 "[ . ]" 1
34 1 2 DG H21 1 4 DA H8 3.000 2.100 3.900 3.414 3.130 3.753 . 0 0 "[ . ]" 1
35 1 2 DG H21 1 5 DG H1 4.000 2.800 5.200 5.474 5.310 5.656 0.456 5 0 "[ . ]" 1
36 1 2 DG H21 1 5 DG H8 3.000 2.100 3.900 3.381 3.056 3.745 . 0 0 "[ . ]" 1
37 1 2 DG H22 1 5 DG H1 5.500 4.000 7.000 7.159 6.999 7.336 0.336 5 0 "[ . ]" 1
38 1 2 DG H3' 1 12 DG H1 5.500 4.000 7.000 7.121 7.006 7.273 0.273 5 0 "[ . ]" 1
39 1 2 DG H8 1 11 DG H1 4.000 2.800 5.200 4.592 4.251 4.888 . 0 0 "[ . ]" 1
40 1 2 DG H8 1 11 DG Q2 3.000 2.100 3.900 2.739 2.503 3.013 . 0 0 "[ . ]" 1
41 1 2 DG H8 1 12 DG H1 5.500 4.000 7.000 4.813 4.447 5.019 . 0 0 "[ . ]" 1
42 1 3 DG H1 1 3 DG H21 3.000 2.100 3.900 2.291 2.191 2.391 . 0 0 "[ . ]" 1
43 1 3 DG H1 1 3 DG H22 3.000 2.100 3.900 3.503 3.452 3.553 . 0 0 "[ . ]" 1
44 1 3 DG H1 1 5 DG H2' 5.500 4.000 7.000 6.215 5.788 6.900 . 0 0 "[ . ]" 1
45 1 3 DG H1 1 5 DG H2'' 5.500 4.000 7.000 6.052 5.500 6.838 . 0 0 "[ . ]" 1
46 1 3 DG H1 1 5 DG H8 5.500 4.000 7.000 5.775 5.444 6.318 . 0 0 "[ . ]" 1
47 1 3 DG H1 1 6 DG H8 4.000 2.800 5.200 4.875 4.601 5.161 . 0 0 "[ . ]" 1
48 1 3 DG H1 1 8 DT H6 5.500 4.000 7.000 5.425 4.261 6.397 . 0 0 "[ . ]" 1
49 1 3 DG H1 1 8 DT M7 3.000 2.100 3.900 4.046 3.847 4.250 0.350 8 0 "[ . ]" 1
50 1 3 DG H21 1 5 DG H2' 4.000 2.800 5.200 4.043 3.613 4.728 . 0 0 "[ . ]" 1
51 1 3 DG H21 1 5 DG H2'' 4.000 2.800 5.200 3.877 3.407 4.532 . 0 0 "[ . ]" 1
52 1 3 DG H21 1 5 DG H8 4.000 2.800 5.200 4.418 3.968 4.912 . 0 0 "[ . ]" 1
53 1 3 DG H21 1 6 DG H8 3.000 2.100 3.900 3.061 2.886 3.257 . 0 0 "[ . ]" 1
54 1 3 DG H21 1 8 DT M7 3.000 2.100 3.900 3.273 2.625 3.724 . 0 0 "[ . ]" 1
55 1 3 DG H8 1 12 DG H1 4.000 2.800 5.200 4.246 3.962 4.449 . 0 0 "[ . ]" 1
56 1 5 DG H1 1 5 DG Q2 3.000 2.100 3.900 2.378 2.328 2.421 . 0 0 "[ . ]" 1
57 1 5 DG H1 1 6 DG H1 3.000 2.100 3.900 3.906 3.723 4.030 0.130 7 0 "[ . ]" 1
58 1 6 DG H1 1 6 DG Q2 3.000 2.100 3.900 2.287 2.225 2.353 . 0 0 "[ . ]" 1
59 1 6 DG H1 1 8 DT H1' 3.000 2.100 3.900 2.979 2.279 3.584 . 0 0 "[ . ]" 1
60 1 6 DG H1 1 8 DT H2' 5.500 4.000 7.000 5.192 4.686 5.797 . 0 0 "[ . ]" 1
61 1 6 DG H1 1 8 DT H2'' 5.500 4.000 7.000 5.064 4.491 5.651 . 0 0 "[ . ]" 1
62 1 6 DG H1 1 8 DT Q5' 5.500 4.000 7.000 6.119 4.260 6.862 . 0 0 "[ . ]" 1
63 1 6 DG H1 1 8 DT H6 5.500 4.000 7.000 4.670 3.946 5.622 0.054 8 0 "[ . ]" 1
64 1 6 DG H1 1 10 DG H8 5.500 4.000 7.000 4.980 4.197 5.446 . 0 0 "[ . ]" 1
65 1 6 DG H1 1 13 DA Q6 4.000 2.800 5.200 4.091 3.783 4.933 . 0 0 "[ . ]" 1
66 1 6 DG Q2 1 8 DT H1' 4.000 2.800 5.200 3.049 2.598 3.491 0.202 4 0 "[ . ]" 1
67 1 8 DT H1' 1 10 DG H1 5.500 4.000 7.000 5.406 4.006 6.507 . 0 0 "[ . ]" 1
68 1 8 DT H3 1 9 DT M7 4.000 2.800 5.200 4.357 3.562 4.923 . 0 0 "[ . ]" 1
69 1 8 DT H3 1 10 DG H1 5.500 4.000 7.000 5.072 4.516 6.440 . 0 0 "[ . ]" 1
70 1 8 DT H3 1 12 DG H1 5.500 4.000 7.000 4.342 3.874 4.784 0.126 2 0 "[ . ]" 1
71 1 8 DT H3 1 13 DA H2 3.000 2.100 3.900 2.702 2.119 3.118 . 0 0 "[ . ]" 1
72 1 8 DT H3 1 13 DA Q6 3.000 2.800 3.900 2.588 2.052 3.613 0.748 5 3 "[- + * ]" 1
73 1 10 DG H1 1 10 DG H21 3.000 2.100 3.900 2.287 2.227 2.340 . 0 0 "[ . ]" 1
74 1 10 DG H1 1 10 DG H22 3.000 2.100 3.900 3.476 3.436 3.507 . 0 0 "[ . ]" 1
75 1 10 DG H1 1 10 DG H3' 5.500 4.000 7.000 4.854 4.704 5.059 . 0 0 "[ . ]" 1
76 1 10 DG H1 1 11 DG H2' 5.500 4.000 7.000 5.901 5.663 6.111 . 0 0 "[ . ]" 1
77 1 10 DG H1 1 11 DG H2'' 5.500 4.000 7.000 7.132 6.986 7.242 0.242 2 0 "[ . ]" 1
78 1 10 DG H1 1 11 DG H3' 5.500 4.000 7.000 4.496 4.366 4.710 . 0 0 "[ . ]" 1
79 1 10 DG H1 1 11 DG H4' 5.500 4.000 7.000 7.303 7.229 7.398 0.398 4 0 "[ . ]" 1
80 1 10 DG H1 1 11 DG Q5' 5.500 4.000 7.000 5.008 4.807 5.337 . 0 0 "[ . ]" 1
81 1 10 DG H1 1 12 DG H8 4.000 2.800 5.200 4.940 4.500 5.287 0.087 6 0 "[ . ]" 1
82 1 10 DG H1 1 13 DA Q6 4.000 2.800 5.200 2.703 2.493 3.033 0.307 1 0 "[ . ]" 1
83 1 10 DG H21 1 10 DG H3' 4.000 2.800 5.200 4.264 4.092 4.413 . 0 0 "[ . ]" 1
84 1 10 DG H21 1 11 DG H2' 4.000 2.800 5.200 3.894 3.650 4.115 . 0 0 "[ . ]" 1
85 1 10 DG H21 1 11 DG H2'' 4.000 2.800 5.200 4.959 4.768 5.071 . 0 0 "[ . ]" 1
86 1 10 DG H21 1 11 DG H3' 3.000 2.100 3.900 2.270 2.127 2.462 . 0 0 "[ . ]" 1
87 1 10 DG H21 1 11 DG H4' 4.000 2.800 5.200 5.156 5.037 5.287 0.087 4 0 "[ . ]" 1
88 1 10 DG H21 1 11 DG Q5' . 2.800 3.900 3.475 3.120 3.766 . 0 0 "[ . ]" 1
89 1 10 DG H21 1 12 DG H8 3.000 2.100 3.900 3.008 2.656 3.270 . 0 0 "[ . ]" 1
90 1 11 DG H1 1 11 DG Q2 3.000 2.100 3.900 2.272 2.237 2.319 . 0 0 "[ . ]" 1
91 1 11 DG H1 1 12 DG H1 3.000 2.100 3.900 3.478 3.308 3.610 . 0 0 "[ . ]" 1
92 1 12 DG H1 1 12 DG H21 3.000 2.100 3.900 2.211 2.130 2.352 . 0 0 "[ . ]" 1
93 1 12 DG H1 1 12 DG H22 3.000 2.100 3.900 3.457 3.392 3.563 . 0 0 "[ . ]" 1
94 1 12 DG H1 1 13 DA Q6 4.000 2.800 5.200 4.200 3.078 4.753 . 0 0 "[ . ]" 1
stop_
save_
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