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 |
|
|
397449 |
1sy8   |
6186 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sy8
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 89
_Distance_constraint_stats_list.Viol_count 563
_Distance_constraint_stats_list.Viol_total 816.367
_Distance_constraint_stats_list.Viol_max 0.619
_Distance_constraint_stats_list.Viol_rms 0.1275
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0917
_Distance_constraint_stats_list.Viol_average_violations_only 0.1450
_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 DT 9.916 0.478 10 0 "[ . 1]"
1 2 DG 18.635 0.619 4 10 [***+****-*]
1 3 DA 27.650 0.619 4 10 [***+****-*]
1 4 DT 19.716 0.446 9 0 "[ . 1]"
1 5 DC 13.600 0.462 5 0 "[ . 1]"
1 6 DA 12.099 0.221 9 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 DT H1' 1 1 DT H4' . 2.490 2.890 2.934 2.897 3.095 0.205 6 0 "[ . 1]" 1
2 1 1 DT H1' 1 1 DT H6 . 3.130 3.730 3.731 3.719 3.736 0.006 1 0 "[ . 1]" 1
3 1 1 DT H1' 1 2 DG H5' . 2.900 3.300 3.156 3.099 3.221 . 0 0 "[ . 1]" 1
4 1 1 DT H1' 1 2 DG H8 . 3.100 3.500 3.287 3.192 3.438 . 0 0 "[ . 1]" 1
5 1 1 DT H2' 1 1 DT H2'' . . 2.000 1.685 1.681 1.691 0.119 8 0 "[ . 1]" 1
6 1 1 DT Q2' 1 1 DT H3' . 2.500 2.800 2.219 2.210 2.252 0.290 10 0 "[ . 1]" 1
7 1 1 DT Q2' 1 1 DT H4' . 3.000 3.420 3.381 3.367 3.401 . 0 0 "[ . 1]" 1
8 1 1 DT H3' 1 1 DT H4' . 2.550 2.950 2.965 2.823 2.991 0.041 5 0 "[ . 1]" 1
9 1 1 DT H3' 1 1 DT H5' . 3.600 4.000 3.206 3.122 3.552 0.478 10 0 "[ . 1]" 1
10 1 1 DT H3' 1 1 DT H5'' . 2.400 2.800 2.487 2.289 2.625 0.111 6 0 "[ . 1]" 1
11 1 1 DT H3' 1 1 DT H6 . 3.500 4.000 4.040 4.011 4.076 0.076 4 0 "[ . 1]" 1
12 1 1 DT H4' 1 1 DT H5' . 2.300 2.700 2.422 2.353 2.468 . 0 0 "[ . 1]" 1
13 1 1 DT H5'' 1 1 DT H6 . 3.400 3.800 3.875 3.851 3.925 0.125 6 0 "[ . 1]" 1
14 1 2 DG H1' 1 2 DG H2'' . 2.050 2.450 2.264 2.258 2.269 . 0 0 "[ . 1]" 1
15 1 2 DG H1' 1 2 DG H3' . 3.200 3.400 3.742 3.737 3.747 0.347 9 0 "[ . 1]" 1
16 1 2 DG H1' 1 2 DG H4' . 2.680 3.080 3.137 3.106 3.160 0.080 8 0 "[ . 1]" 1
17 1 2 DG H1' 1 2 DG H8 . 3.160 3.760 3.733 3.725 3.747 . 0 0 "[ . 1]" 1
18 1 2 DG H1' 1 3 DA Q5' . 3.370 3.770 2.771 2.751 2.788 0.619 4 10 [***+****-*] 1
19 1 2 DG H1' 1 3 DA H8 . 2.900 3.300 3.388 3.366 3.403 0.103 7 0 "[ . 1]" 1
20 1 2 DG H2' 1 2 DG H3' . 2.150 2.350 2.271 2.258 2.277 . 0 0 "[ . 1]" 1
21 1 2 DG H2' 1 2 DG H8 . 2.150 2.400 2.274 2.247 2.299 . 0 0 "[ . 1]" 1
22 1 2 DG H2' 1 3 DA H8 . 3.200 3.400 3.480 3.465 3.502 0.102 4 0 "[ . 1]" 1
23 1 2 DG H2'' 1 2 DG H3' . 2.400 2.800 2.796 2.781 2.813 0.013 3 0 "[ . 1]" 1
24 1 2 DG H2'' 1 2 DG H8 . 3.200 3.600 3.653 3.632 3.670 0.070 4 0 "[ . 1]" 1
25 1 2 DG H2'' 1 3 DA H8 . 2.200 2.400 2.123 2.104 2.146 0.096 2 0 "[ . 1]" 1
26 1 2 DG H3' 1 2 DG H4' . 2.500 2.900 2.807 2.798 2.821 . 0 0 "[ . 1]" 1
27 1 2 DG H3' 1 2 DG H5' . 2.550 2.950 3.349 3.346 3.352 0.402 4 0 "[ . 1]" 1
28 1 2 DG H3' 1 2 DG H5'' . 2.270 2.670 2.241 2.227 2.271 0.043 8 0 "[ . 1]" 1
29 1 2 DG H3' 1 2 DG H8 . 3.200 3.700 3.836 3.819 3.851 0.151 7 0 "[ . 1]" 1
30 1 2 DG H4' 1 2 DG H5' . 2.100 2.500 2.331 2.312 2.355 . 0 0 "[ . 1]" 1
31 1 3 DA H1' 1 3 DA H2' . 2.600 3.000 2.935 2.930 2.939 . 0 0 "[ . 1]" 1
32 1 3 DA H1' 1 3 DA H2'' . 2.200 2.600 2.169 2.166 2.171 0.034 9 0 "[ . 1]" 1
33 1 3 DA H1' 1 3 DA H3' . 3.200 3.600 3.725 3.708 3.736 0.136 7 0 "[ . 1]" 1
34 1 3 DA H1' 1 3 DA H4' . 2.900 3.300 3.198 3.158 3.239 . 0 0 "[ . 1]" 1
35 1 3 DA H1' 1 3 DA Q5' . 4.000 4.200 4.116 4.105 4.131 . 0 0 "[ . 1]" 1
36 1 3 DA H1' 1 3 DA H8 . 3.050 3.650 3.567 3.560 3.575 . 0 0 "[ . 1]" 1
37 1 3 DA H1' 1 4 DT H5' . 2.900 3.300 2.837 2.819 2.859 0.081 7 0 "[ . 1]" 1
38 1 3 DA H1' 1 4 DT H6 . 2.940 3.390 3.533 3.521 3.553 0.163 3 0 "[ . 1]" 1
39 1 3 DA H2' 1 3 DA H2'' . . 2.000 1.694 1.692 1.696 0.108 7 0 "[ . 1]" 1
40 1 3 DA H2' 1 3 DA H3' . 2.150 2.350 2.211 2.206 2.220 . 0 0 "[ . 1]" 1
41 1 3 DA H2' 1 3 DA H4' . 3.760 4.160 3.911 3.904 3.918 . 0 0 "[ . 1]" 1
42 1 3 DA H2' 1 3 DA H8 . 2.150 2.400 2.190 2.173 2.216 . 0 0 "[ . 1]" 1
43 1 3 DA H2' 1 4 DT H6 . 3.000 3.400 3.483 3.470 3.496 0.096 7 0 "[ . 1]" 1
44 1 3 DA H2'' 1 3 DA H3' . 2.310 2.710 2.647 2.631 2.661 . 0 0 "[ . 1]" 1
45 1 3 DA H2'' 1 3 DA H8 . 3.000 3.400 3.557 3.549 3.575 0.175 4 0 "[ . 1]" 1
46 1 3 DA H2'' 1 4 DT H6 . 2.700 3.010 2.267 2.254 2.286 0.446 9 0 "[ . 1]" 1
47 1 3 DA H3' 1 3 DA H4' . 2.260 2.660 2.802 2.792 2.810 0.150 7 0 "[ . 1]" 1
48 1 3 DA H3' 1 3 DA H8 . 2.900 3.300 3.682 3.650 3.730 0.430 3 0 "[ . 1]" 1
49 1 3 DA H4' 1 3 DA H8 . 3.800 4.200 4.395 4.384 4.403 0.203 5 0 "[ . 1]" 1
50 1 3 DA Q5' 1 3 DA H8 . 3.100 3.500 3.559 3.537 3.583 0.083 7 0 "[ . 1]" 1
51 1 4 DT H1' 1 4 DT H4' . 2.450 2.850 2.966 2.950 2.983 0.133 7 0 "[ . 1]" 1
52 1 4 DT H1' 1 4 DT H5' . 3.900 4.300 4.507 4.500 4.521 0.221 7 0 "[ . 1]" 1
53 1 4 DT H1' 1 4 DT H6 . 3.160 3.760 3.600 3.590 3.608 . 0 0 "[ . 1]" 1
54 1 4 DT H1' 1 5 DC H5' . 3.180 3.580 3.256 3.099 3.619 0.081 5 0 "[ . 1]" 1
55 1 4 DT H1' 1 5 DC H6 . 3.300 3.700 3.683 3.638 3.711 0.011 7 0 "[ . 1]" 1
56 1 4 DT H2' 1 4 DT H2'' . . 1.910 1.709 1.707 1.711 0.003 3 0 "[ . 1]" 1
57 1 4 DT Q2' 1 4 DT H3' . 2.600 2.600 2.208 2.182 2.220 0.418 9 0 "[ . 1]" 1
58 1 4 DT H3' 1 4 DT H4' . 2.250 2.650 2.855 2.843 2.870 0.220 9 0 "[ . 1]" 1
59 1 4 DT H3' 1 4 DT H6 . 3.600 4.100 3.832 3.736 3.909 . 0 0 "[ . 1]" 1
60 1 4 DT H3' 1 5 DC H6 . 3.800 4.200 4.497 4.456 4.529 0.329 4 0 "[ . 1]" 1
61 1 4 DT H6 1 5 DC H5 . 3.600 3.800 3.728 3.698 3.750 . 0 0 "[ . 1]" 1
62 1 5 DC H1' 1 5 DC H4' . 2.500 2.900 3.015 2.936 3.050 0.150 1 0 "[ . 1]" 1
63 1 5 DC H1' 1 5 DC H6 . 3.200 3.800 3.663 3.651 3.678 . 0 0 "[ . 1]" 1
64 1 5 DC H1' 1 6 DA H5' . 2.900 3.300 2.833 2.734 2.955 0.166 9 0 "[ . 1]" 1
65 1 5 DC H1' 1 6 DA H8 . 3.300 3.700 3.279 3.212 3.363 0.088 9 0 "[ . 1]" 1
66 1 5 DC H2' 1 5 DC H2'' . . 1.900 1.674 1.665 1.689 0.035 9 0 "[ . 1]" 1
67 1 5 DC Q2' 1 5 DC H3' . 2.700 2.800 2.242 2.238 2.247 0.462 5 0 "[ . 1]" 1
68 1 5 DC Q2' 1 5 DC H4' . 3.020 3.420 3.351 3.329 3.358 . 0 0 "[ . 1]" 1
69 1 5 DC H3' 1 5 DC H4' . 2.300 2.700 2.835 2.821 2.856 0.156 9 0 "[ . 1]" 1
70 1 5 DC H3' 1 5 DC H5' . 3.800 4.200 3.672 3.643 3.700 0.157 5 0 "[ . 1]" 1
71 1 5 DC H3' 1 5 DC H5'' . 2.400 2.800 2.570 2.516 2.607 . 0 0 "[ . 1]" 1
72 1 5 DC H3' 1 5 DC H6 . 3.300 3.800 3.867 3.842 3.901 0.101 5 0 "[ . 1]" 1
73 1 5 DC H5 1 5 DC H6 . 2.250 2.650 2.494 2.487 2.505 . 0 0 "[ . 1]" 1
74 1 6 DA H1' 1 6 DA H2' . 2.600 3.000 3.018 3.011 3.022 0.022 10 0 "[ . 1]" 1
75 1 6 DA H1' 1 6 DA H2'' . 2.200 2.600 2.347 2.339 2.353 . 0 0 "[ . 1]" 1
76 1 6 DA H1' 1 6 DA H3' . 3.600 4.000 3.984 3.969 3.994 . 0 0 "[ . 1]" 1
77 1 6 DA H1' 1 6 DA H4' . 2.900 3.300 3.351 3.338 3.364 0.064 3 0 "[ . 1]" 1
78 1 6 DA H1' 1 6 DA H8 . 2.950 3.550 3.664 3.656 3.676 0.126 10 0 "[ . 1]" 1
79 1 6 DA H2' 1 6 DA H2'' . . 1.960 1.693 1.689 1.695 0.071 10 0 "[ . 1]" 1
80 1 6 DA H2' 1 6 DA H3' . 2.260 2.660 2.312 2.304 2.323 . 0 0 "[ . 1]" 1
81 1 6 DA H2' 1 6 DA H8 . 2.200 2.600 2.156 2.147 2.162 0.053 10 0 "[ . 1]" 1
82 1 6 DA H2'' 1 6 DA H3' . 2.330 2.730 2.802 2.796 2.808 0.078 10 0 "[ . 1]" 1
83 1 6 DA H2'' 1 6 DA H4' . 3.440 3.840 3.901 3.893 3.904 0.064 4 0 "[ . 1]" 1
84 1 6 DA H2'' 1 6 DA H8 . 3.100 3.500 3.603 3.593 3.609 0.109 9 0 "[ . 1]" 1
85 1 6 DA H3' 1 6 DA H4' . 2.160 2.560 2.774 2.768 2.781 0.221 9 0 "[ . 1]" 1
86 1 6 DA H3' 1 6 DA H5' . 3.800 4.200 3.683 3.666 3.697 0.134 5 0 "[ . 1]" 1
87 1 6 DA H3' 1 6 DA H5'' . 2.370 2.770 2.742 2.712 2.775 0.005 10 0 "[ . 1]" 1
88 1 6 DA H3' 1 6 DA H8 . 3.000 3.500 3.587 3.568 3.619 0.119 5 0 "[ . 1]" 1
89 1 6 DA H5' 1 6 DA H8 . 3.100 3.500 3.658 3.608 3.716 0.216 9 0 "[ . 1]" 1
stop_
save_
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