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 |
|
|
563326 |
2m11   |
18835 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m11
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 128
_Distance_constraint_stats_list.Viol_count 1163
_Distance_constraint_stats_list.Viol_total 5807.851
_Distance_constraint_stats_list.Viol_max 2.295
_Distance_constraint_stats_list.Viol_rms 0.5444
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4537
_Distance_constraint_stats_list.Viol_average_violations_only 0.4994
_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 DC 51.081 1.573 7 10 [-*****+***]
1 2 DG 80.908 2.292 10 10 [***-*****+]
1 3 DC 115.820 2.292 10 10 [***-*****+]
1 4 DG 39.743 1.012 4 10 [***+***-**]
1 5 DA 54.222 1.645 6 10 [*****+****]
1 6 DA 119.945 2.295 9 10 [********+*]
1 7 DT 119.359 2.295 9 10 [*-******+*]
1 8 DT 60.162 2.001 8 10 [*******+-*]
1 10 DG 82.308 1.865 9 10 [****-***+*]
1 11 DC 97.368 1.865 9 10 [****-***+*]
1 12 DG 37.706 1.723 10 10 [*********+]
2 1 DC 5.751 0.209 2 0 "[ . 1]"
2 2 DG 4.703 0.172 8 0 "[ . 1]"
2 3 DC 4.306 0.134 7 0 "[ . 1]"
2 5 DA 4.686 0.227 9 0 "[ . 1]"
2 6 DA 4.873 0.217 2 0 "[ . 1]"
2 7 DT 4.611 0.221 6 0 "[ . 1]"
2 8 DT 4.751 0.240 10 0 "[ . 1]"
2 10 DG 4.316 0.162 4 0 "[ . 1]"
2 11 DC 4.662 0.181 5 0 "[ . 1]"
2 12 DG 5.573 0.218 7 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 DC H1' 1 1 DC Q2' . . 2.250 2.237 2.105 2.322 0.072 6 0 "[ . 1]" 1
2 1 1 DC H1' 1 1 DC H3' . . 2.910 3.789 3.554 3.949 1.039 6 10 [-****+****] 1
3 1 1 DC H1' 1 1 DC H6 . . 2.220 3.710 3.552 3.778 1.558 8 10 [-******+**] 1
4 1 1 DC Q2' 1 1 DC H5 . . 2.930 4.407 4.248 4.503 1.573 7 10 [******+-**] 1
5 1 1 DC Q2' 1 1 DC H6 . . 2.530 2.641 2.466 2.813 0.283 5 0 "[ . 1]" 1
6 1 1 DC Q2' 1 2 DG H3' . . 5.380 4.258 3.796 4.599 . 0 0 "[ . 1]" 1
7 1 1 DC Q2' 1 2 DG H8 . . 2.390 2.339 2.200 2.456 0.066 9 0 "[ . 1]" 1
8 1 1 DC H3' 1 1 DC H6 . . 3.000 3.492 2.964 3.815 0.815 6 6 "[ ***-+* 1]" 1
9 1 1 DC H42 2 12 DG O6 . . 1.800 1.938 1.852 2.018 0.218 7 0 "[ . 1]" 1
10 1 1 DC H6 1 2 DG H8 . . 4.680 4.717 4.637 4.841 0.161 8 0 "[ . 1]" 1
11 1 1 DC N3 2 12 DG H1 . . 1.840 1.938 1.912 1.973 0.133 2 0 "[ . 1]" 1
12 1 1 DC N3 2 12 DG N1 . . 2.850 2.940 2.911 2.980 0.130 8 0 "[ . 1]" 1
13 1 1 DC N4 2 12 DG O6 . . 2.810 2.932 2.838 3.020 0.210 7 0 "[ . 1]" 1
14 1 1 DC O2 2 12 DG H22 . . 1.750 1.859 1.826 1.941 0.191 2 0 "[ . 1]" 1
15 1 2 DG H1 2 11 DC N3 . . 1.840 1.939 1.918 1.965 0.125 5 0 "[ . 1]" 1
16 1 2 DG H1' 1 2 DG Q2' . . 1.780 2.236 2.214 2.267 0.487 8 0 "[ . 1]" 1
17 1 2 DG H1' 1 2 DG H8 . . 3.170 3.899 3.869 3.920 0.750 10 10 [******-**+] 1
18 1 2 DG H1' 1 3 DC H1' . . 2.720 4.835 4.671 5.012 2.292 10 10 [**-******+] 1
19 1 2 DG H1' 1 3 DC H5 . . 3.450 5.251 5.237 5.283 1.833 7 10 [**-***+***] 1
20 1 2 DG H1' 1 3 DC H6 . . 2.820 3.984 3.959 4.040 1.220 6 10 [****-+****] 1
21 1 2 DG Q2' 1 3 DC Q2' . . 2.860 2.822 2.736 2.890 0.030 9 0 "[ . 1]" 1
22 1 2 DG Q2' 1 3 DC H3' . . 3.940 4.195 4.132 4.231 0.291 10 0 "[ . 1]" 1
23 1 2 DG Q2' 1 3 DC H5 . . 3.180 3.275 3.221 3.322 0.142 8 0 "[ . 1]" 1
24 1 2 DG Q2' 1 3 DC H6 . . 2.170 2.150 2.095 2.195 0.025 3 0 "[ . 1]" 1
25 1 2 DG H22 2 11 DC O2 . . 1.750 1.828 1.764 1.885 0.135 6 0 "[ . 1]" 1
26 1 2 DG H3' 1 3 DC H5 . . 5.080 5.652 5.551 5.750 0.670 8 9 "[***-* *+**]" 1
27 1 2 DG H3' 1 3 DC H6 . . 4.280 4.529 4.483 4.593 0.313 10 0 "[ . 1]" 1
28 1 2 DG H8 1 3 DC H5 . . 3.280 3.390 3.260 3.503 0.223 6 0 "[ . 1]" 1
29 1 2 DG N1 2 11 DC N3 . . 2.850 2.932 2.912 2.954 0.104 5 0 "[ . 1]" 1
30 1 2 DG O6 2 11 DC H42 . . 1.800 1.909 1.846 1.981 0.181 5 0 "[ . 1]" 1
31 1 2 DG O6 2 11 DC N4 . . 2.810 2.909 2.851 2.984 0.174 5 0 "[ . 1]" 1
32 1 3 DC H1' 1 3 DC Q2' . . 1.880 2.345 2.324 2.362 0.482 9 0 "[ . 1]" 1
33 1 3 DC H1' 1 3 DC H3' . . 3.610 3.658 3.629 3.692 0.082 9 0 "[ . 1]" 1
34 1 3 DC H1' 1 3 DC H6 . . 3.010 3.746 3.729 3.767 0.757 6 10 [***-*+****] 1
35 1 3 DC H1' 1 4 DG H8 . . 3.100 3.275 3.043 3.422 0.322 6 0 "[ . 1]" 1
36 1 3 DC Q2' 1 3 DC H5 . . 3.270 4.196 4.175 4.217 0.947 5 10 [****+**-**] 1
37 1 3 DC Q2' 1 3 DC H6 . . 2.070 2.100 2.047 2.124 0.054 9 0 "[ . 1]" 1
38 1 3 DC Q2' 1 4 DG H8 . . 2.740 2.748 2.646 2.811 0.071 4 0 "[ . 1]" 1
39 1 3 DC H3' 1 3 DC H6 . . 3.330 4.388 4.334 4.437 1.107 3 10 [**+**-****] 1
40 1 3 DC H3' 1 4 DG H8 . . 4.590 5.093 4.916 5.329 0.739 7 4 "[ - .*+ *1]" 1
41 1 3 DC H42 2 10 DG O6 . . 1.800 1.903 1.831 1.962 0.162 4 0 "[ . 1]" 1
42 1 3 DC H6 1 4 DG H8 . . 4.530 5.329 5.057 5.542 1.012 4 10 [***+**-***] 1
43 1 3 DC N3 2 10 DG H1 . . 1.840 1.919 1.892 1.947 0.107 5 0 "[ . 1]" 1
44 1 3 DC N3 2 10 DG N1 . . 2.850 2.920 2.898 2.943 0.093 5 0 "[ . 1]" 1
45 1 3 DC N4 2 10 DG O6 . . 2.810 2.910 2.835 2.963 0.153 4 0 "[ . 1]" 1
46 1 3 DC O2 2 10 DG H22 . . 1.750 1.830 1.791 1.867 0.117 8 0 "[ . 1]" 1
47 1 4 DG H1' 1 4 DG H8 . . 3.500 3.891 3.857 3.906 0.406 5 0 "[ . 1]" 1
48 1 4 DG H1' 1 5 DA H8 . . 3.680 3.834 3.667 3.990 0.310 7 0 "[ . 1]" 1
49 1 4 DG Q2' 1 4 DG H8 . . 1.850 2.387 2.348 2.425 0.575 7 9 [****.*+-**] 1
50 1 4 DG Q2' 1 5 DA H8 . . 2.210 2.360 2.277 2.517 0.307 7 0 "[ . 1]" 1
51 1 4 DG H3' 1 4 DG H8 . . 3.490 4.368 4.289 4.473 0.983 9 10 [****-***+*] 1
52 1 4 DG H8 1 5 DA H8 . . 4.070 4.423 4.305 4.516 0.446 7 0 "[ . 1]" 1
53 1 5 DA H1' 1 5 DA Q2' . . 1.740 2.254 2.215 2.282 0.542 2 8 "[*+* .-****]" 1
54 1 5 DA H1' 1 5 DA H8 . . 3.230 3.896 3.864 3.928 0.698 4 10 [***+***-**] 1
55 1 5 DA H1' 1 6 DA H8 . . 2.400 3.989 3.923 4.045 1.645 6 10 [*-***+****] 1
56 1 5 DA Q2' 1 5 DA H8 . . 2.420 2.560 2.380 2.691 0.271 5 0 "[ . 1]" 1
57 1 5 DA H61 2 8 DT O4 . . 1.840 1.905 1.845 1.965 0.125 6 0 "[ . 1]" 1
58 1 5 DA H8 1 6 DA H8 . . 3.490 4.867 4.702 5.105 1.615 5 10 [****+***-*] 1
59 1 5 DA N1 2 8 DT H3 . . 1.710 1.924 1.898 1.950 0.240 10 0 "[ . 1]" 1
60 1 5 DA N1 2 8 DT N3 . . 2.720 2.916 2.896 2.941 0.221 2 0 "[ . 1]" 1
61 1 6 DA H1' 1 6 DA H3' . . 3.210 3.840 3.806 3.878 0.668 5 10 [****+***-*] 1
62 1 6 DA H1' 1 6 DA H8 . . 3.200 3.898 3.857 3.937 0.737 10 10 [****-****+] 1
63 1 6 DA H1' 1 7 DT H1' . . 2.690 4.943 4.861 4.985 2.295 9 10 [********+-] 1
64 1 6 DA H1' 1 7 DT H3' . . 4.000 5.563 5.415 5.614 1.614 10 10 [****-****+] 1
65 1 6 DA H1' 1 7 DT H6 . . 3.080 3.823 3.579 4.000 0.920 6 9 "[**-**+** *]" 1
66 1 6 DA Q2' 1 7 DT H6 . . 2.220 2.359 2.256 2.457 0.237 2 0 "[ . 1]" 1
67 1 6 DA H3' 1 6 DA H8 . . 2.640 4.260 4.150 4.387 1.747 9 10 [**-*****+*] 1
68 1 6 DA H3' 1 7 DT H6 . . 4.290 5.051 4.958 5.174 0.884 2 10 [*+*******-] 1
69 1 6 DA H61 2 7 DT O4 . . 1.840 1.936 1.907 1.987 0.147 3 0 "[ . 1]" 1
70 1 6 DA H8 1 7 DT H6 . . 4.700 4.860 4.711 5.075 0.375 3 0 "[ . 1]" 1
71 1 6 DA N1 2 7 DT H3 . . 1.710 1.893 1.860 1.931 0.221 6 0 "[ . 1]" 1
72 1 6 DA N1 2 7 DT N3 . . 2.720 2.902 2.868 2.937 0.217 6 0 "[ . 1]" 1
73 1 7 DT H1' 1 7 DT Q2' . . 2.390 2.310 2.282 2.339 . 0 0 "[ . 1]" 1
74 1 7 DT H1' 1 7 DT H3' . . 2.940 3.789 3.761 3.807 0.867 3 10 [**+****-**] 1
75 1 7 DT H1' 1 7 DT H6 . . 3.360 3.722 3.700 3.748 0.388 4 0 "[ . 1]" 1
76 1 7 DT H1' 1 8 DT H6 . . 2.300 4.226 4.135 4.301 2.001 8 10 [**-****+**] 1
77 1 7 DT Q2' 1 7 DT H3' . . 2.440 2.182 2.162 2.208 . 0 0 "[ . 1]" 1
78 1 7 DT Q2' 1 7 DT H6 . . 2.220 2.300 2.202 2.398 0.178 10 0 "[ . 1]" 1
79 1 7 DT Q2' 1 8 DT H6 . . 2.400 2.427 2.348 2.502 0.102 8 0 "[ . 1]" 1
80 1 7 DT H3 2 6 DA N1 . . 1.710 1.913 1.889 1.927 0.217 2 0 "[ . 1]" 1
81 1 7 DT H3' 1 7 DT H6 . . 3.500 4.031 3.971 4.125 0.625 8 8 "[*-**.* +**]" 1
82 1 7 DT H3' 1 8 DT H6 . . 3.300 5.004 4.889 5.062 1.762 3 10 [**+******-] 1
83 1 7 DT H6 1 8 DT H6 . . 4.440 4.780 4.660 4.893 0.453 9 0 "[ . 1]" 1
84 1 7 DT N3 2 6 DA N1 . . 2.720 2.919 2.895 2.935 0.215 2 0 "[ . 1]" 1
85 1 7 DT O4 2 6 DA H61 . . 1.840 1.926 1.873 1.983 0.143 5 0 "[ . 1]" 1
86 1 8 DT H1' 1 8 DT Q2' . . 2.330 2.314 2.298 2.370 0.040 4 0 "[ . 1]" 1
87 1 8 DT H1' 1 8 DT H3' . . 3.400 3.761 3.730 3.812 0.412 10 0 "[ . 1]" 1
88 1 8 DT H1' 1 8 DT H6 . . 3.560 3.749 3.730 3.772 0.212 4 0 "[ . 1]" 1
89 1 8 DT Q2' 1 8 DT H3' . . 2.710 2.226 2.204 2.250 . 0 0 "[ . 1]" 1
90 1 8 DT Q2' 1 8 DT H6 . . 2.200 2.186 2.149 2.239 0.039 7 0 "[ . 1]" 1
91 1 8 DT H3 2 5 DA N1 . . 1.710 1.920 1.899 1.937 0.227 9 0 "[ . 1]" 1
92 1 8 DT H3' 1 8 DT H6 . . 3.200 4.181 4.106 4.257 1.057 7 10 [******+*-*] 1
93 1 8 DT N3 2 5 DA N1 . . 2.720 2.912 2.897 2.928 0.208 7 0 "[ . 1]" 1
94 1 8 DT O4 2 5 DA H61 . . 1.840 1.907 1.852 1.950 0.110 4 0 "[ . 1]" 1
95 1 10 DG H1 2 3 DC N3 . . 1.840 1.928 1.902 1.961 0.121 3 0 "[ . 1]" 1
96 1 10 DG H1' 1 10 DG Q2' . . 1.960 2.312 2.288 2.340 0.380 9 0 "[ . 1]" 1
97 1 10 DG H1' 1 10 DG H3' . . 2.940 3.756 3.724 3.806 0.866 4 10 [***+*-****] 1
98 1 10 DG H1' 1 10 DG H8 . . 2.620 3.897 3.871 3.940 1.320 7 10 [*****-+***] 1
99 1 10 DG H1' 1 11 DC H5 . . 2.800 4.172 4.121 4.218 1.418 9 10 [******-*+*] 1
100 1 10 DG Q2' 1 10 DG H3' . . 1.890 2.215 2.186 2.239 0.349 2 0 "[ . 1]" 1
101 1 10 DG Q2' 1 11 DC H5 . . 2.890 2.902 2.834 2.939 0.049 9 0 "[ . 1]" 1
102 1 10 DG Q2' 1 11 DC H6 . . 2.140 2.413 2.392 2.426 0.286 7 0 "[ . 1]" 1
103 1 10 DG H22 2 3 DC O2 . . 1.750 1.841 1.816 1.884 0.134 7 0 "[ . 1]" 1
104 1 10 DG H3' 1 11 DC H5 . . 3.790 5.598 5.522 5.655 1.865 9 10 [*******-+*] 1
105 1 10 DG H3' 1 11 DC H6 . . 3.910 5.004 4.964 5.053 1.143 4 10 [***+***-**] 1
106 1 10 DG H8 1 11 DC H5 . . 3.430 3.893 3.810 4.020 0.590 2 3 "[ + - *]" 1
107 1 10 DG N1 2 3 DC N3 . . 2.850 2.927 2.907 2.959 0.109 3 0 "[ . 1]" 1
108 1 10 DG O6 2 3 DC H42 . . 1.800 1.890 1.841 1.934 0.134 3 0 "[ . 1]" 1
109 1 10 DG O6 2 3 DC N4 . . 2.810 2.896 2.847 2.936 0.126 2 0 "[ . 1]" 1
110 1 11 DC H1' 1 11 DC Q2' . . 2.320 2.281 2.244 2.313 . 0 0 "[ . 1]" 1
111 1 11 DC Q2' 1 11 DC H5 . . 2.630 4.199 4.166 4.229 1.599 8 10 [******-+**] 1
112 1 11 DC Q2' 1 11 DC H6 . . 2.000 2.161 2.121 2.236 0.236 9 0 "[ . 1]" 1
113 1 11 DC Q2' 1 12 DG H8 . . 2.480 2.574 2.435 2.792 0.312 10 0 "[ . 1]" 1
114 1 11 DC H3' 1 11 DC H6 . . 3.110 4.063 4.018 4.128 1.018 10 10 [*****-***+] 1
115 1 11 DC H3' 1 12 DG H8 . . 3.740 5.194 5.057 5.463 1.723 10 10 [*-*******+] 1
116 1 11 DC H42 2 2 DG O6 . . 1.800 1.889 1.838 1.959 0.159 6 0 "[ . 1]" 1
117 1 11 DC N3 2 2 DG H1 . . 1.840 1.951 1.913 1.993 0.153 6 0 "[ . 1]" 1
118 1 11 DC N3 2 2 DG N1 . . 2.850 2.943 2.919 2.973 0.123 6 0 "[ . 1]" 1
119 1 11 DC N4 2 2 DG O6 . . 2.810 2.889 2.846 2.955 0.145 6 0 "[ . 1]" 1
120 1 11 DC O2 2 2 DG H22 . . 1.750 1.847 1.792 1.922 0.172 8 0 "[ . 1]" 1
121 1 12 DG H1 2 1 DC N3 . . 1.840 1.935 1.909 1.968 0.128 2 0 "[ . 1]" 1
122 1 12 DG H1' 1 12 DG H3' . . 3.250 3.721 3.700 3.741 0.491 10 0 "[ . 1]" 1
123 1 12 DG H1' 1 12 DG H8 . . 2.800 3.889 3.854 3.906 1.106 2 10 [*+*******-] 1
124 1 12 DG H2' 1 12 DG H3' . . 2.250 2.332 2.258 2.377 0.127 7 0 "[ . 1]" 1
125 1 12 DG H22 2 1 DC O2 . . 1.750 1.855 1.808 1.893 0.143 7 0 "[ . 1]" 1
126 1 12 DG N1 2 1 DC N3 . . 2.850 2.935 2.915 2.967 0.117 2 0 "[ . 1]" 1
127 1 12 DG O6 2 1 DC H42 . . 1.800 1.953 1.918 2.009 0.209 2 0 "[ . 1]" 1
128 1 12 DG O6 2 1 DC N4 . . 2.810 2.947 2.904 2.994 0.184 8 0 "[ . 1]" 1
stop_
save_
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