NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376998 |
1fzx   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fzx
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 211
_Distance_constraint_stats_list.Viol_count 554
_Distance_constraint_stats_list.Viol_total 871.575
_Distance_constraint_stats_list.Viol_max 1.416
_Distance_constraint_stats_list.Viol_rms 0.1639
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0413
_Distance_constraint_stats_list.Viol_average_violations_only 0.1573
_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 0.863 0.054 9 0 "[ . 1]"
1 2 DG 0.505 0.047 5 0 "[ . 1]"
1 3 DC 2.503 0.079 10 0 "[ . 1]"
1 4 DA 1.589 0.079 10 0 "[ . 1]"
1 5 DA 1.188 0.060 2 0 "[ . 1]"
1 6 DA 2.265 0.087 9 0 "[ . 1]"
1 7 DA 1.305 0.116 5 0 "[ . 1]"
1 8 DA 1.366 0.116 5 0 "[ . 1]"
1 9 DA 3.386 0.191 5 0 "[ . 1]"
1 10 DC 2.263 0.191 5 0 "[ . 1]"
1 11 DG 1.092 0.069 3 0 "[ . 1]"
1 12 DG 0.656 0.055 2 0 "[ . 1]"
2 1 DC 0.496 0.046 4 0 "[ . 1]"
2 2 DC 1.047 0.046 4 0 "[ . 1]"
2 3 DG 22.767 1.416 4 10 [***+***-**]
2 4 DT 43.456 1.416 4 10 [***+******]
2 5 DT 17.543 0.937 5 10 [*-**+*****]
2 6 DT 0.513 0.055 10 0 "[ . 1]"
2 7 DT 6.879 0.767 6 10 [*-***+****]
2 8 DT 26.595 0.767 6 10 [*-***+****]
2 9 DT 21.198 0.754 8 10 [*******+**]
2 10 DG 0.668 0.080 5 0 "[ . 1]"
2 11 DC 1.855 0.128 7 0 "[ . 1]"
2 12 DC 0.502 0.067 8 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 4 DA H2 1 5 DA H1' 4.500 4.000 5.050 4.074 3.985 4.202 0.015 9 0 "[ . 1]" 1
2 1 5 DA H2 1 6 DA H1' 4.000 3.800 4.200 3.967 3.756 4.208 0.044 5 0 "[ . 1]" 1
3 1 6 DA H2 1 7 DA H1' 3.800 3.600 3.900 3.949 3.927 3.984 0.084 2 0 "[ . 1]" 1
4 1 7 DA H2 1 8 DA H1' 3.700 3.510 3.890 3.953 3.932 4.006 0.116 5 0 "[ . 1]" 1
5 1 8 DA H2 1 9 DA H1' 3.700 3.530 3.870 3.885 3.836 3.905 0.035 5 0 "[ . 1]" 1
6 1 9 DA H2 1 10 DC H1' 3.600 3.430 3.770 3.935 3.915 3.961 0.191 5 0 "[ . 1]" 1
7 1 9 DA H2 2 5 DT H1' 3.400 3.220 3.580 3.403 3.341 3.491 . 0 0 "[ . 1]" 1
8 1 8 DA H2 2 6 DT H1' 3.400 3.220 3.580 3.425 3.325 3.499 . 0 0 "[ . 1]" 1
9 1 7 DA H2 2 7 DT H1' 3.400 3.230 3.570 3.280 3.209 3.433 0.021 4 0 "[ . 1]" 1
10 1 6 DA H2 2 8 DT H1' 3.400 3.220 3.580 3.363 3.278 3.524 . 0 0 "[ . 1]" 1
11 1 5 DA H2 2 9 DT H1' 3.900 3.700 4.100 4.052 3.944 4.118 0.018 7 0 "[ . 1]" 1
12 1 2 DG H1' 1 2 DG H3' 3.800 3.610 3.990 3.909 3.895 3.924 . 0 0 "[ . 1]" 1
13 1 3 DC H1' 1 3 DC H3' 3.900 3.700 4.100 3.950 3.941 3.959 . 0 0 "[ . 1]" 1
14 1 6 DA H1' 1 6 DA H3' 3.800 3.600 4.000 3.848 3.822 3.867 . 0 0 "[ . 1]" 1
15 1 8 DA H1' 1 8 DA H3' 3.800 3.600 4.000 3.836 3.824 3.848 . 0 0 "[ . 1]" 1
16 1 9 DA H1' 1 9 DA H3' 3.800 3.600 4.000 3.846 3.835 3.857 . 0 0 "[ . 1]" 1
17 1 10 DC H1' 1 10 DC H3' 3.800 3.610 3.990 3.839 3.836 3.846 . 0 0 "[ . 1]" 1
18 1 11 DG H1' 1 11 DG H3' 3.800 3.600 4.000 3.822 3.816 3.826 . 0 0 "[ . 1]" 1
19 1 12 DG H1' 1 12 DG H3' 3.900 3.500 4.300 3.788 3.778 3.803 . 0 0 "[ . 1]" 1
20 2 1 DC H1' 2 1 DC H3' 3.900 3.600 4.200 3.945 3.941 3.955 . 0 0 "[ . 1]" 1
21 2 3 DG H1' 2 3 DG H3' 3.800 3.300 4.300 3.887 3.880 3.894 . 0 0 "[ . 1]" 1
22 2 4 DT H1' 2 4 DT H3' 3.800 3.610 3.990 3.836 3.824 3.856 . 0 0 "[ . 1]" 1
23 2 7 DT H1' 2 7 DT H3' 3.800 3.610 3.990 3.939 3.920 3.955 . 0 0 "[ . 1]" 1
24 2 8 DT H1' 2 8 DT H3' 3.800 3.610 3.990 3.919 3.910 3.926 . 0 0 "[ . 1]" 1
25 2 9 DT H1' 2 9 DT H3' 3.800 3.610 3.990 3.839 3.828 3.865 . 0 0 "[ . 1]" 1
26 2 10 DG H1' 2 10 DG H3' 3.900 3.710 4.090 3.885 3.879 3.895 . 0 0 "[ . 1]" 1
27 2 11 DC H1' 2 11 DC H3' 3.800 3.610 3.990 3.938 3.933 3.943 . 0 0 "[ . 1]" 1
28 1 2 DG H1' 1 2 DG H4' 3.100 2.940 3.260 3.174 3.132 3.196 . 0 0 "[ . 1]" 1
29 1 3 DC H1' 1 3 DC H4' 2.900 2.760 3.040 2.802 2.767 2.838 . 0 0 "[ . 1]" 1
30 1 4 DA H1' 1 4 DA H4' 3.000 2.850 3.150 3.094 3.061 3.126 . 0 0 "[ . 1]" 1
31 1 5 DA H1' 1 5 DA H4' 3.000 2.850 3.150 3.144 3.114 3.179 0.029 4 0 "[ . 1]" 1
32 1 6 DA H1' 1 6 DA H4' 3.000 2.850 3.150 3.063 3.040 3.089 . 0 0 "[ . 1]" 1
33 1 8 DA H1' 1 8 DA H4' 3.100 2.940 3.260 3.295 3.268 3.318 0.058 7 0 "[ . 1]" 1
34 1 9 DA H1' 1 9 DA H4' 3.200 3.040 3.360 3.348 3.324 3.371 0.011 3 0 "[ . 1]" 1
35 1 10 DC H1' 1 10 DC H4' 3.200 3.040 3.360 3.266 3.250 3.279 . 0 0 "[ . 1]" 1
36 1 11 DG H1' 1 11 DG H4' 3.300 3.130 3.470 3.378 3.365 3.394 . 0 0 "[ . 1]" 1
37 2 2 DC H1' 2 2 DC H4' 2.900 2.760 3.040 2.793 2.772 2.814 . 0 0 "[ . 1]" 1
38 2 3 DG H1' 2 3 DG H4' 3.100 2.950 3.250 2.938 2.931 2.947 0.019 8 0 "[ . 1]" 1
39 2 4 DT H1' 2 4 DT H4' 3.000 2.850 3.150 2.963 2.937 2.983 . 0 0 "[ . 1]" 1
40 2 8 DT H1' 2 8 DT H4' 2.900 2.750 3.050 2.898 2.864 2.946 . 0 0 "[ . 1]" 1
41 2 12 DC H1' 2 12 DC H4' 2.900 2.750 3.050 2.850 2.827 2.859 . 0 0 "[ . 1]" 1
42 1 2 DG H1' 1 3 DC H5 4.700 4.200 5.200 4.854 4.689 5.008 . 0 0 "[ . 1]" 1
43 2 10 DG H1' 2 11 DC H5 4.300 4.000 4.600 4.476 4.374 4.504 . 0 0 "[ . 1]" 1
44 1 2 DG H1' 1 3 DC H5' 3.400 3.200 3.700 3.402 3.226 3.597 . 0 0 "[ . 1]" 1
45 1 8 DA H1' 1 9 DA H5' 2.800 2.600 3.000 2.657 2.596 2.705 0.004 2 0 "[ . 1]" 1
46 1 2 DG H1' 1 3 DC H5'' 4.900 4.660 5.140 4.981 4.842 5.148 0.008 8 0 "[ . 1]" 1
47 1 8 DA H1' 1 9 DA H5'' 4.300 4.090 4.510 4.240 4.174 4.286 . 0 0 "[ . 1]" 1
48 2 4 DT H1' 2 5 DT M7 5.000 4.700 5.300 3.838 3.763 3.926 0.937 5 10 [*-**+*****] 1
49 2 7 DT H1' 2 8 DT M7 5.000 4.750 5.250 4.102 3.983 4.196 0.767 6 10 [*-***+****] 1
50 2 8 DT H1' 2 9 DT M7 5.000 4.600 5.400 3.976 3.929 4.036 0.671 6 10 [*****+*-**] 1
51 1 1 DG H1' 1 1 DG H8 3.800 3.610 3.990 3.885 3.881 3.890 . 0 0 "[ . 1]" 1
52 1 1 DG H1' 1 2 DG H8 3.700 3.520 3.880 3.613 3.555 3.703 . 0 0 "[ . 1]" 1
53 1 2 DG H1' 1 2 DG H8 3.800 3.600 4.000 3.888 3.886 3.893 . 0 0 "[ . 1]" 1
54 1 2 DG H1' 1 3 DC H6 3.700 3.500 3.900 3.813 3.739 3.887 . 0 0 "[ . 1]" 1
55 1 3 DC H1' 1 3 DC H6 3.700 3.520 3.880 3.739 3.734 3.741 . 0 0 "[ . 1]" 1
56 1 3 DC H1' 1 4 DA H8 4.200 3.980 4.420 4.144 4.061 4.199 . 0 0 "[ . 1]" 1
57 1 4 DA H1' 1 4 DA H8 3.800 3.600 4.000 3.887 3.884 3.890 . 0 0 "[ . 1]" 1
58 1 4 DA H1' 1 5 DA H8 3.400 3.240 3.560 3.503 3.402 3.571 0.011 2 0 "[ . 1]" 1
59 1 5 DA H1' 1 5 DA H8 3.800 3.610 3.990 3.883 3.879 3.889 . 0 0 "[ . 1]" 1
60 1 5 DA H1' 1 6 DA H8 3.500 3.330 3.670 3.692 3.643 3.723 0.053 7 0 "[ . 1]" 1
61 1 6 DA H1' 1 6 DA H8 3.800 3.610 3.990 3.885 3.881 3.893 . 0 0 "[ . 1]" 1
62 1 6 DA H1' 1 7 DA H8 3.400 3.200 3.600 3.473 3.413 3.562 . 0 0 "[ . 1]" 1
63 1 7 DA H1' 1 8 DA H8 3.200 3.050 3.350 3.299 3.211 3.348 . 0 0 "[ . 1]" 1
64 1 8 DA H1' 1 8 DA H8 3.800 3.400 4.200 3.884 3.880 3.887 . 0 0 "[ . 1]" 1
65 1 8 DA H1' 1 9 DA H8 3.200 3.000 3.400 3.009 2.972 3.040 0.028 7 0 "[ . 1]" 1
66 1 9 DA H1' 1 9 DA H8 3.800 3.600 4.000 3.898 3.895 3.902 . 0 0 "[ . 1]" 1
67 1 9 DA H1' 1 10 DC H6 3.200 3.020 3.380 2.995 2.974 3.007 0.046 10 0 "[ . 1]" 1
68 1 10 DC H1' 1 10 DC H6 3.700 3.520 3.880 3.745 3.742 3.749 . 0 0 "[ . 1]" 1
69 1 10 DC H1' 1 11 DG H8 3.500 3.300 3.700 3.537 3.475 3.583 . 0 0 "[ . 1]" 1
70 1 12 DG H1' 1 12 DG H8 3.800 3.400 4.200 3.861 3.858 3.864 . 0 0 "[ . 1]" 1
71 2 1 DC H1' 2 1 DC H6 3.700 3.400 4.000 3.741 3.732 3.745 . 0 0 "[ . 1]" 1
72 2 1 DC H1' 2 2 DC H6 4.600 4.400 4.800 4.647 4.572 4.789 . 0 0 "[ . 1]" 1
73 2 2 DC H1' 2 2 DC H6 3.700 3.520 3.880 3.756 3.751 3.758 . 0 0 "[ . 1]" 1
74 2 2 DC H1' 2 3 DG H8 4.000 3.800 4.200 4.203 4.153 4.227 0.027 5 0 "[ . 1]" 1
75 2 3 DG H1' 2 3 DG H8 3.900 3.700 4.100 3.901 3.897 3.906 . 0 0 "[ . 1]" 1
76 2 3 DG H1' 2 4 DT H6 3.700 3.510 3.890 3.728 3.667 3.854 . 0 0 "[ . 1]" 1
77 2 4 DT H1' 2 4 DT H6 3.600 3.420 3.780 3.756 3.749 3.760 . 0 0 "[ . 1]" 1
78 2 4 DT H1' 2 5 DT H6 3.700 3.500 3.900 3.612 3.571 3.665 . 0 0 "[ . 1]" 1
79 2 5 DT H1' 2 6 DT H6 3.600 3.400 3.800 3.645 3.558 3.714 . 0 0 "[ . 1]" 1
80 2 6 DT H1' 2 7 DT H6 3.600 3.400 3.800 3.571 3.547 3.640 . 0 0 "[ . 1]" 1
81 2 7 DT H1' 2 7 DT H6 3.600 3.420 3.780 3.706 3.702 3.712 . 0 0 "[ . 1]" 1
82 2 7 DT H1' 2 8 DT H6 3.700 3.500 3.900 3.716 3.651 3.765 . 0 0 "[ . 1]" 1
83 2 8 DT H1' 2 8 DT H6 3.700 3.400 4.000 3.715 3.704 3.723 . 0 0 "[ . 1]" 1
84 2 8 DT H1' 2 9 DT H6 3.800 3.610 3.990 3.933 3.864 3.977 . 0 0 "[ . 1]" 1
85 2 9 DT H1' 2 9 DT H6 3.700 3.400 4.000 3.747 3.743 3.749 . 0 0 "[ . 1]" 1
86 2 9 DT H1' 2 10 DG H8 3.500 3.200 3.800 3.273 3.223 3.371 . 0 0 "[ . 1]" 1
87 2 10 DG H1' 2 10 DG H8 3.800 3.400 4.200 3.871 3.866 3.879 . 0 0 "[ . 1]" 1
88 2 10 DG H1' 2 11 DC H6 3.000 2.800 3.200 3.187 3.107 3.212 0.012 10 0 "[ . 1]" 1
89 2 11 DC H1' 2 12 DC H6 4.600 4.300 4.900 4.543 4.408 4.648 . 0 0 "[ . 1]" 1
90 2 12 DC H1' 2 12 DC H6 3.700 3.520 3.880 3.740 3.734 3.746 . 0 0 "[ . 1]" 1
91 1 2 DG H2' 1 3 DC H5 3.300 3.130 3.500 3.450 3.350 3.531 0.031 4 0 "[ . 1]" 1
92 1 3 DC H2' 1 3 DC H5 4.300 3.600 5.000 4.340 4.329 4.359 . 0 0 "[ . 1]" 1
93 2 1 DC H2' 2 2 DC H5 3.400 3.230 3.570 3.381 3.278 3.497 . 0 0 "[ . 1]" 1
94 2 2 DC H2' 2 2 DC H5 4.200 3.990 4.410 4.270 4.236 4.286 . 0 0 "[ . 1]" 1
95 2 11 DC H2' 2 11 DC H5 4.400 4.190 4.620 4.612 4.577 4.648 0.028 5 0 "[ . 1]" 1
96 2 3 DG Q2' 2 4 DT M7 . 3.710 3.800 2.358 2.294 2.440 1.416 4 10 [**-+******] 1
97 2 4 DT Q2' 2 4 DT M7 4.700 4.360 5.040 3.836 3.796 3.848 0.564 3 10 [**+-******] 1
98 1 1 DG H2' 1 1 DG H8 2.400 2.280 2.520 2.530 2.521 2.543 0.023 3 0 "[ . 1]" 1
99 1 1 DG H2' 1 2 DG H8 3.300 3.100 3.500 3.079 3.053 3.139 0.047 5 0 "[ . 1]" 1
100 1 2 DG H2' 1 2 DG H8 2.400 2.280 2.520 2.475 2.451 2.493 . 0 0 "[ . 1]" 1
101 1 3 DC H2' 1 3 DC H6 2.200 2.080 2.320 2.379 2.362 2.397 0.077 10 0 "[ . 1]" 1
102 1 3 DC H2' 1 4 DA H8 2.900 2.750 3.050 2.688 2.672 2.700 0.078 6 0 "[ . 1]" 1
103 1 4 DA H2' 1 4 DA H8 2.400 2.280 2.520 2.358 2.309 2.383 . 0 0 "[ . 1]" 1
104 1 4 DA H2' 1 5 DA H8 3.600 3.400 3.800 3.368 3.340 3.390 0.060 2 0 "[ . 1]" 1
105 1 5 DA H2' 1 5 DA H8 2.400 2.280 2.520 2.498 2.410 2.528 0.008 1 0 "[ . 1]" 1
106 1 6 DA H2' 1 6 DA H8 2.300 2.180 2.420 2.435 2.416 2.462 0.042 5 0 "[ . 1]" 1
107 1 6 DA H2' 1 7 DA H8 3.500 3.300 3.700 3.340 3.251 3.424 0.049 7 0 "[ . 1]" 1
108 1 8 DA H2' 1 8 DA H8 2.300 2.180 2.420 2.209 2.188 2.236 . 0 0 "[ . 1]" 1
109 1 9 DA H2' 1 9 DA H8 2.400 2.280 2.520 2.364 2.339 2.390 . 0 0 "[ . 1]" 1
110 1 9 DA H2' 1 10 DC H6 3.800 3.610 3.990 3.659 3.613 3.720 . 0 0 "[ . 1]" 1
111 1 10 DC H2' 1 10 DC H6 2.100 . 2.210 2.088 2.060 2.104 . 0 0 "[ . 1]" 1
112 1 10 DC H2' 1 11 DG H8 3.700 3.520 3.880 3.915 3.898 3.949 0.069 3 0 "[ . 1]" 1
113 1 11 DG H2' 1 11 DG H8 2.100 . 2.210 2.050 2.043 2.061 . 0 0 "[ . 1]" 1
114 1 11 DG H2' 1 12 DG H8 3.700 3.520 3.880 3.925 3.909 3.935 0.055 2 0 "[ . 1]" 1
115 2 1 DC H2' 2 1 DC H6 2.300 2.190 2.410 2.415 2.390 2.431 0.021 7 0 "[ . 1]" 1
116 2 1 DC H2' 2 2 DC H6 3.000 2.800 3.200 2.798 2.757 2.844 0.043 8 0 "[ . 1]" 1
117 2 2 DC H2' 2 2 DC H6 2.100 . 2.220 2.166 2.121 2.187 . 0 0 "[ . 1]" 1
118 2 2 DC H2' 2 3 DG H8 3.300 3.100 3.500 3.076 3.059 3.091 0.041 7 0 "[ . 1]" 1
119 2 3 DG Q2' 2 3 DG H8 2.300 2.180 2.420 2.347 2.330 2.392 . 0 0 "[ . 1]" 1
120 2 4 DT Q2' 2 4 DT H6 2.200 . 2.400 2.193 2.130 2.247 . 0 0 "[ . 1]" 1
121 2 5 DT H2' 2 5 DT H6 2.200 . 2.400 2.432 2.413 2.440 0.040 5 0 "[ . 1]" 1
122 2 6 DT H2' 2 6 DT H6 2.200 . 2.400 2.445 2.425 2.455 0.055 10 0 "[ . 1]" 1
123 2 7 DT H2' 2 7 DT H6 2.400 2.200 2.600 2.637 2.620 2.658 0.058 4 0 "[ . 1]" 1
124 2 8 DT Q2' 2 8 DT H6 2.700 2.500 2.900 2.596 2.521 2.659 . 0 0 "[ . 1]" 1
125 2 9 DT H2' 2 9 DT H6 2.200 2.070 2.420 2.001 1.981 2.011 0.089 10 0 "[ . 1]" 1
126 2 9 DT H2' 2 10 DG H8 3.600 3.420 3.800 3.771 3.680 3.816 0.016 7 0 "[ . 1]" 1
127 1 1 DG H2'' 1 1 DG H8 3.800 3.610 3.990 4.040 4.033 4.044 0.054 9 0 "[ . 1]" 1
128 1 3 DC H2'' 1 4 DA H8 2.700 2.560 2.840 2.501 2.481 2.523 0.079 10 0 "[ . 1]" 1
129 1 4 DA H2'' 1 4 DA H8 3.700 3.520 3.880 3.847 3.792 3.877 . 0 0 "[ . 1]" 1
130 1 5 DA H2'' 1 6 DA H8 2.300 2.100 2.500 2.081 2.062 2.101 0.038 3 0 "[ . 1]" 1
131 1 6 DA H2'' 1 6 DA H8 3.600 3.400 3.800 3.876 3.860 3.887 0.087 9 0 "[ . 1]" 1
132 1 6 DA H2'' 1 7 DA H8 2.200 2.050 2.350 2.070 2.037 2.127 0.013 8 0 "[ . 1]" 1
133 1 8 DA H2'' 1 8 DA H8 3.600 3.400 3.800 3.649 3.634 3.688 . 0 0 "[ . 1]" 1
134 1 9 DA H2'' 1 9 DA H8 3.700 3.400 4.000 3.812 3.782 3.833 . 0 0 "[ . 1]" 1
135 1 9 DA H2'' 1 10 DC H6 2.300 2.180 2.420 2.236 2.176 2.287 0.004 5 0 "[ . 1]" 1
136 1 10 DC H2'' 1 10 DC H6 3.600 3.400 3.800 3.599 3.573 3.613 . 0 0 "[ . 1]" 1
137 1 10 DC H2'' 1 11 DG H8 2.400 2.200 2.600 2.545 2.457 2.605 0.005 8 0 "[ . 1]" 1
138 1 11 DG H2'' 1 11 DG H8 3.600 3.400 3.800 3.389 3.380 3.403 0.020 8 0 "[ . 1]" 1
139 1 11 DG H2'' 1 12 DG H8 2.200 . 2.400 2.407 2.310 2.450 0.050 10 0 "[ . 1]" 1
140 1 12 DG H2'' 1 12 DG H8 3.500 3.300 3.700 3.482 3.464 3.508 . 0 0 "[ . 1]" 1
141 2 1 DC H2'' 2 1 DC H6 3.800 3.200 4.400 3.942 3.927 3.952 . 0 0 "[ . 1]" 1
142 2 1 DC H2'' 2 2 DC H6 2.700 2.550 2.850 2.880 2.860 2.896 0.046 4 0 "[ . 1]" 1
143 2 2 DC H2'' 2 2 DC H6 3.600 3.400 3.800 3.748 3.713 3.765 . 0 0 "[ . 1]" 1
144 2 2 DC H2'' 2 3 DG H8 2.500 2.350 2.650 2.648 2.616 2.670 0.020 10 0 "[ . 1]" 1
145 2 3 DG Q2' 2 4 DT H6 2.400 2.260 2.540 2.300 2.231 2.362 0.029 5 0 "[ . 1]" 1
146 2 9 DT H2'' 2 9 DT H6 3.600 3.400 3.800 3.501 3.477 3.528 . 0 0 "[ . 1]" 1
147 2 9 DT H2'' 2 10 DG H8 2.200 2.060 2.340 2.380 2.356 2.420 0.080 5 0 "[ . 1]" 1
148 2 8 DT H3' 2 9 DT M7 4.900 4.500 5.300 3.793 3.746 3.824 0.754 8 10 [*****-*+**] 1
149 1 1 DG H3' 1 1 DG H8 4.000 3.600 4.300 4.006 3.967 4.039 . 0 0 "[ . 1]" 1
150 1 1 DG H3' 1 2 DG H8 4.600 4.100 5.200 4.835 4.774 4.893 . 0 0 "[ . 1]" 1
151 1 2 DG H3' 1 2 DG H8 4.200 3.990 4.410 4.234 4.175 4.278 . 0 0 "[ . 1]" 1
152 1 3 DC H3' 1 3 DC H6 3.700 3.520 3.880 3.475 3.445 3.496 0.075 10 0 "[ . 1]" 1
153 1 3 DC H3' 1 4 DA H8 4.600 4.370 4.830 4.627 4.589 4.681 . 0 0 "[ . 1]" 1
154 1 4 DA H3' 1 4 DA H8 4.300 4.080 4.520 4.245 4.212 4.270 . 0 0 "[ . 1]" 1
155 1 5 DA H3' 1 5 DA H8 4.100 3.840 4.360 3.993 3.864 4.084 . 0 0 "[ . 1]" 1
156 1 10 DC H3' 1 10 DC H6 4.000 3.800 4.200 4.076 4.058 4.092 . 0 0 "[ . 1]" 1
157 1 10 DC H3' 1 11 DG H8 5.000 4.600 5.400 5.227 5.113 5.296 . 0 0 "[ . 1]" 1
158 1 11 DG H3' 1 11 DG H8 4.300 4.080 4.520 4.353 4.343 4.374 . 0 0 "[ . 1]" 1
159 1 12 DG H3' 1 12 DG H8 4.200 3.990 4.410 4.404 4.371 4.427 0.017 10 0 "[ . 1]" 1
160 2 1 DC H3' 2 1 DC H6 3.800 3.400 4.200 3.555 3.486 3.590 . 0 0 "[ . 1]" 1
161 2 2 DC H3' 2 2 DC H6 3.900 3.600 4.200 3.577 3.567 3.588 0.033 2 0 "[ . 1]" 1
162 2 3 DG H3' 2 4 DT H6 5.000 4.600 5.400 5.050 4.941 5.099 . 0 0 "[ . 1]" 1
163 2 4 DT H3' 2 4 DT H6 4.000 3.800 4.200 4.114 4.056 4.150 . 0 0 "[ . 1]" 1
164 2 9 DT H3' 2 9 DT H6 4.000 3.800 4.200 4.053 3.983 4.088 . 0 0 "[ . 1]" 1
165 2 11 DC H3' 2 11 DC H6 3.700 3.520 3.880 3.413 3.392 3.426 0.128 7 0 "[ . 1]" 1
166 2 11 DC H3' 2 12 DC H6 3.700 3.500 3.900 3.950 3.938 3.967 0.067 8 0 "[ . 1]" 1
167 2 12 DC H3' 2 12 DC H6 3.100 2.800 3.400 3.262 3.231 3.295 . 0 0 "[ . 1]" 1
168 1 1 DG H4' 1 1 DG H8 4.900 4.300 5.500 4.947 4.932 4.961 . 0 0 "[ . 1]" 1
169 1 2 DG H4' 1 2 DG H8 4.900 4.300 5.500 4.886 4.859 4.913 . 0 0 "[ . 1]" 1
170 1 4 DA H4' 1 4 DA H8 5.000 4.600 5.400 4.970 4.958 4.981 . 0 0 "[ . 1]" 1
171 1 5 DA H4' 1 5 DA H8 4.800 4.300 5.300 4.846 4.834 4.891 . 0 0 "[ . 1]" 1
172 1 6 DA H4' 1 6 DA H8 4.900 4.600 5.200 4.961 4.945 4.999 . 0 0 "[ . 1]" 1
173 1 10 DC H4' 1 10 DC H6 4.500 4.250 4.750 4.700 4.686 4.709 . 0 0 "[ . 1]" 1
174 1 11 DG H4' 1 11 DG H8 5.000 4.500 5.500 5.177 5.143 5.201 . 0 0 "[ . 1]" 1
175 1 12 DG H4' 1 12 DG H8 4.900 4.650 5.150 5.055 5.019 5.083 . 0 0 "[ . 1]" 1
176 2 2 DC H4' 2 2 DC H6 4.800 4.400 5.200 4.761 4.753 4.768 . 0 0 "[ . 1]" 1
177 2 3 DG H4' 2 3 DG H8 5.000 4.400 5.600 5.054 5.049 5.064 . 0 0 "[ . 1]" 1
178 1 2 DG H8 1 3 DC H5 3.700 3.520 3.880 3.899 3.882 3.908 0.028 9 0 "[ . 1]" 1
179 2 1 DC H6 2 2 DC H5 3.900 3.700 4.100 3.843 3.803 3.901 . 0 0 "[ . 1]" 1
180 2 10 DG H8 2 11 DC H5 3.500 3.320 3.680 3.696 3.635 3.725 0.045 5 0 "[ . 1]" 1
181 1 5 DA H5' 1 5 DA H8 4.100 3.900 4.300 4.294 4.257 4.332 0.032 10 0 "[ . 1]" 1
182 1 4 DA H5' 1 4 DA H8 4.600 4.200 5.000 4.449 4.391 4.490 . 0 0 "[ . 1]" 1
183 2 3 DG H8 2 4 DT M7 3.800 3.610 3.990 2.760 2.674 2.884 0.936 6 10 [*****+*-**] 1
184 2 4 DT H6 2 5 DT M7 3.400 3.230 3.570 2.476 2.414 2.585 0.816 3 10 [*-+*******] 1
185 2 8 DT H6 2 9 DT M7 3.600 3.400 3.800 2.734 2.678 2.792 0.722 4 10 [-**+******] 1
186 1 1 DG H8 1 2 DG H8 4.800 4.500 5.100 4.815 4.782 4.853 . 0 0 "[ . 1]" 1
187 1 2 DG H8 1 3 DC H6 4.600 4.100 5.100 4.897 4.805 4.999 . 0 0 "[ . 1]" 1
188 1 3 DC H6 1 4 DA H8 4.600 4.200 5.000 4.532 4.421 4.622 . 0 0 "[ . 1]" 1
189 1 9 DA H8 1 10 DC H6 4.700 4.200 5.200 4.857 4.787 4.897 . 0 0 "[ . 1]" 1
190 1 10 DC H6 1 11 DG H8 4.900 4.650 5.150 5.068 5.018 5.143 . 0 0 "[ . 1]" 1
191 1 11 DG H8 1 12 DG H8 4.600 4.370 4.830 4.642 4.552 4.757 . 0 0 "[ . 1]" 1
192 2 2 DC H6 2 3 DG H8 4.500 4.270 4.730 4.496 4.442 4.552 . 0 0 "[ . 1]" 1
193 2 3 DG H8 2 4 DT H6 4.700 4.460 4.940 4.593 4.459 4.691 0.001 5 0 "[ . 1]" 1
194 2 9 DT H6 2 10 DG H8 4.600 4.200 4.840 4.778 4.666 4.838 . 0 0 "[ . 1]" 1
195 2 10 DG H8 2 11 DC H6 4.700 4.300 4.950 4.649 4.618 4.680 . 0 0 "[ . 1]" 1
196 1 4 DA H2 1 5 DA H2 3.900 3.710 4.090 3.765 3.684 3.894 0.026 10 0 "[ . 1]" 1
197 1 8 DA H2 1 9 DA H2 3.900 3.710 4.090 4.044 3.972 4.104 0.014 5 0 "[ . 1]" 1
198 2 9 DT H3 2 10 DG H1 4.250 3.500 5.000 3.989 3.859 4.082 . 0 0 "[ . 1]" 1
199 2 3 DG H1 2 4 DT H3 3.000 2.500 3.500 3.148 3.054 3.306 . 0 0 "[ . 1]" 1
200 1 2 DG H1 2 10 DG H1 3.000 2.500 3.500 3.064 2.959 3.142 . 0 0 "[ . 1]" 1
201 1 9 DA H2 2 3 DG H1 3.000 2.500 3.500 3.518 3.502 3.532 0.032 3 0 "[ . 1]" 1
202 1 4 DA H2 2 10 DG H1 4.250 3.500 5.000 4.082 3.971 4.232 . 0 0 "[ . 1]" 1
203 1 4 DA H2 2 9 DT H3 3.000 2.500 3.500 2.802 2.687 2.988 . 0 0 "[ . 1]" 1
204 1 5 DA H2 2 9 DT H3 3.000 2.500 3.500 3.473 3.312 3.539 0.039 8 0 "[ . 1]" 1
205 1 5 DA H2 2 8 DT H3 3.000 2.500 3.500 2.652 2.499 2.746 0.001 4 0 "[ . 1]" 1
206 1 6 DA H2 2 8 DT H3 3.000 2.500 3.500 3.373 3.061 3.550 0.050 2 0 "[ . 1]" 1
207 1 7 DA H2 2 6 DT H3 3.000 2.500 3.500 2.554 2.503 2.650 . 0 0 "[ . 1]" 1
208 1 8 DA H2 2 6 DT H3 3.000 2.500 3.500 3.448 3.285 3.525 0.025 6 0 "[ . 1]" 1
209 1 8 DA H2 2 5 DT H3 3.000 2.500 3.500 2.528 2.471 2.591 0.029 4 0 "[ . 1]" 1
210 1 9 DA H2 2 5 DT H3 3.000 2.500 3.500 3.602 3.579 3.616 0.116 3 0 "[ . 1]" 1
211 1 9 DA H2 2 4 DT H3 3.000 2.500 3.500 2.584 2.497 2.743 0.003 4 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 30
_Distance_constraint_stats_list.Viol_count 189
_Distance_constraint_stats_list.Viol_total 59.894
_Distance_constraint_stats_list.Viol_max 0.072
_Distance_constraint_stats_list.Viol_rms 0.0210
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0200
_Distance_constraint_stats_list.Viol_average_violations_only 0.0317
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 0.501 0.061 3 0 "[ . 1]"
1 2 DG 0.512 0.053 3 0 "[ . 1]"
1 3 DC 0.405 0.038 7 0 "[ . 1]"
1 4 DA 0.234 0.030 2 0 "[ . 1]"
1 5 DA 0.349 0.056 8 0 "[ . 1]"
1 6 DA 0.315 0.061 8 0 "[ . 1]"
1 7 DA 0.403 0.051 8 0 "[ . 1]"
1 8 DA 0.676 0.072 8 0 "[ . 1]"
1 9 DA 0.792 0.062 8 0 "[ . 1]"
1 10 DC 0.829 0.071 8 0 "[ . 1]"
1 11 DG 0.595 0.045 7 0 "[ . 1]"
1 12 DG 0.381 0.047 4 0 "[ . 1]"
2 1 DC 0.381 0.047 4 0 "[ . 1]"
2 2 DC 0.595 0.045 7 0 "[ . 1]"
2 3 DG 0.829 0.071 8 0 "[ . 1]"
2 4 DT 0.792 0.062 8 0 "[ . 1]"
2 5 DT 0.676 0.072 8 0 "[ . 1]"
2 6 DT 0.403 0.051 8 0 "[ . 1]"
2 7 DT 0.315 0.061 8 0 "[ . 1]"
2 8 DT 0.349 0.056 8 0 "[ . 1]"
2 9 DT 0.234 0.030 2 0 "[ . 1]"
2 10 DG 0.405 0.038 7 0 "[ . 1]"
2 11 DC 0.512 0.053 3 0 "[ . 1]"
2 12 DC 0.501 0.061 3 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 DG O6 2 12 DC N4 2.900 2.650 3.150 2.969 2.697 3.159 0.009 9 0 "[ . 1]" 2
2 1 1 DG H1 2 12 DC N3 1.850 . 1.950 1.808 1.711 1.912 0.039 2 0 "[ . 1]" 2
3 1 1 DG N2 2 12 DC O2 2.900 2.650 3.150 2.607 2.589 2.627 0.061 3 0 "[ . 1]" 2
4 1 2 DG O6 2 11 DC N4 2.900 2.650 3.150 2.689 2.637 2.797 0.013 2 0 "[ . 1]" 2
5 1 2 DG H1 2 11 DC N3 1.850 . 1.950 1.707 1.697 1.731 0.053 3 0 "[ . 1]" 2
6 1 2 DG N2 2 11 DC O2 2.900 2.650 3.150 2.658 2.617 2.705 0.033 8 0 "[ . 1]" 2
7 1 3 DC N4 2 10 DG O6 2.900 2.650 3.150 2.644 2.622 2.714 0.028 3 0 "[ . 1]" 2
8 1 3 DC N3 2 10 DG H1 1.850 . 1.950 1.723 1.712 1.733 0.038 7 0 "[ . 1]" 2
9 1 3 DC O2 2 10 DG N2 2.900 2.650 3.150 2.676 2.643 2.709 0.007 8 0 "[ . 1]" 2
10 1 4 DA N6 2 9 DT O4 2.900 2.650 3.150 2.672 2.638 2.759 0.012 5 0 "[ . 1]" 2
11 1 4 DA N1 2 9 DT H3 1.850 . 1.950 1.730 1.720 1.739 0.030 2 0 "[ . 1]" 2
12 1 5 DA N6 2 8 DT O4 2.900 2.650 3.150 2.783 2.669 2.870 . 0 0 "[ . 1]" 2
13 1 5 DA N1 2 8 DT H3 1.850 . 1.950 1.715 1.694 1.738 0.056 8 0 "[ . 1]" 2
14 1 6 DA N6 2 7 DT O4 2.900 2.650 3.150 2.794 2.648 3.063 0.002 1 0 "[ . 1]" 2
15 1 6 DA N1 2 7 DT H3 1.850 . 1.950 1.723 1.689 1.793 0.061 8 0 "[ . 1]" 2
16 1 7 DA N6 2 6 DT O4 2.900 2.650 3.150 2.977 2.840 3.137 . 0 0 "[ . 1]" 2
17 1 7 DA N1 2 6 DT H3 1.850 . 1.950 1.710 1.699 1.723 0.051 8 0 "[ . 1]" 2
18 1 8 DA N6 2 5 DT O4 2.900 2.650 3.150 3.127 3.056 3.174 0.024 4 0 "[ . 1]" 2
19 1 8 DA N1 2 5 DT H3 1.850 . 1.950 1.688 1.678 1.700 0.072 8 0 "[ . 1]" 2
20 1 9 DA N6 2 4 DT O4 2.900 2.650 3.150 3.177 3.163 3.184 0.034 6 0 "[ . 1]" 2
21 1 9 DA N1 2 4 DT H3 1.850 . 1.950 1.698 1.688 1.713 0.062 8 0 "[ . 1]" 2
22 1 10 DC N4 2 3 DG O6 2.900 2.650 3.150 2.836 2.749 2.871 . 0 0 "[ . 1]" 2
23 1 10 DC N3 2 3 DG H1 1.850 . 1.950 1.728 1.708 1.735 0.042 5 0 "[ . 1]" 2
24 1 10 DC O2 2 3 DG N2 2.900 2.650 3.150 2.589 2.579 2.610 0.071 8 0 "[ . 1]" 2
25 1 11 DG O6 2 2 DC N4 2.900 2.650 3.150 2.794 2.713 2.836 . 0 0 "[ . 1]" 2
26 1 11 DG H1 2 2 DC N3 1.850 . 1.950 1.726 1.705 1.739 0.045 7 0 "[ . 1]" 2
27 1 11 DG N2 2 2 DC O2 2.900 2.650 3.150 2.615 2.605 2.629 0.045 3 0 "[ . 1]" 2
28 1 12 DG O6 2 1 DC N4 2.900 2.650 3.150 2.881 2.732 2.949 . 0 0 "[ . 1]" 2
29 1 12 DG H1 2 1 DC N3 1.850 . 1.950 1.747 1.721 1.770 0.029 8 0 "[ . 1]" 2
30 1 12 DG N2 2 1 DC O2 2.900 2.650 3.150 2.619 2.603 2.635 0.047 4 0 "[ . 1]" 2
stop_
save_
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