NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377019 |
1g14   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1g14
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 857
_Distance_constraint_stats_list.Viol_total 1776.378
_Distance_constraint_stats_list.Viol_max 1.431
_Distance_constraint_stats_list.Viol_rms 0.2423
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0842
_Distance_constraint_stats_list.Viol_average_violations_only 0.2073
_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 1.555 0.109 10 0 "[ . 1]"
1 2 DG 5.852 0.222 7 0 "[ . 1]"
1 3 DC 6.219 0.170 8 0 "[ . 1]"
1 4 DA 5.555 0.170 8 0 "[ . 1]"
1 5 DA 2.627 0.093 8 0 "[ . 1]"
1 6 DG 2.941 0.108 10 0 "[ . 1]"
1 7 DA 0.555 0.084 7 0 "[ . 1]"
1 8 DA 2.073 0.150 6 0 "[ . 1]"
1 9 DA 2.828 0.144 5 0 "[ . 1]"
1 10 DC 3.800 0.157 9 0 "[ . 1]"
1 11 DG 2.204 0.125 7 0 "[ . 1]"
1 12 DG 2.246 0.100 3 0 "[ . 1]"
2 1 DC 1.215 0.079 10 0 "[ . 1]"
2 2 DC 1.235 0.079 10 0 "[ . 1]"
2 3 DG 26.803 1.224 2 10 [*+*-******]
2 4 DT 67.082 1.224 2 10 [*+***-****]
2 5 DT 62.699 1.431 5 10 [****+-****]
2 6 DT 27.062 1.431 5 10 [****+**-**]
2 7 DC 26.154 1.397 5 10 [****+-****]
2 8 DT 51.273 1.397 5 10 [-***+*****]
2 9 DT 27.755 1.275 8 10 [-******+**]
2 10 DG 4.314 0.139 4 0 "[ . 1]"
2 11 DC 2.080 0.222 7 0 "[ . 1]"
2 12 DC 0.439 0.082 5 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 H1' 1 1 DG H3' 3.700 3.100 4.300 3.965 3.961 3.970 . 0 0 "[ . 1]" 1
2 1 2 DG H1' 1 2 DG H3' 3.600 3.420 3.780 3.850 3.845 3.857 0.077 7 0 "[ . 1]" 1
3 1 3 DC H1' 1 3 DC H3' 3.700 3.300 4.100 3.968 3.963 3.973 . 0 0 "[ . 1]" 1
4 1 4 DA H1' 1 4 DA H3' 3.700 3.520 3.880 3.900 3.893 3.911 0.031 5 0 "[ . 1]" 1
5 1 6 DG H1' 1 6 DG H3' 3.700 3.500 3.900 3.937 3.927 3.949 0.049 1 0 "[ . 1]" 1
6 1 8 DA H1' 1 8 DA H3' 3.600 3.420 3.780 3.869 3.839 3.930 0.150 6 0 "[ . 1]" 1
7 1 10 DC H1' 1 10 DC H3' 3.700 3.510 3.890 3.897 3.890 3.907 0.017 10 0 "[ . 1]" 1
8 1 11 DG H1' 1 11 DG H3' 3.600 3.420 3.780 3.808 3.796 3.824 0.044 1 0 "[ . 1]" 1
9 1 12 DG H1' 1 12 DG H3' 3.800 3.300 4.300 3.940 3.922 3.946 . 0 0 "[ . 1]" 1
10 2 1 DC H1' 2 1 DC H3' 3.700 3.500 3.900 3.945 3.940 3.952 0.052 3 0 "[ . 1]" 1
11 2 4 DT H1' 2 4 DT H3' 3.700 3.510 3.890 3.899 3.889 3.908 0.018 8 0 "[ . 1]" 1
12 2 5 DT H1' 2 5 DT H3' 3.600 3.420 3.780 3.865 3.842 3.889 0.109 6 0 "[ . 1]" 1
13 2 6 DT H1' 2 6 DT H3' 3.700 3.510 3.890 3.860 3.836 3.882 . 0 0 "[ . 1]" 1
14 2 8 DT H1' 2 8 DT H3' 3.600 3.420 3.780 3.847 3.841 3.860 0.080 10 0 "[ . 1]" 1
15 2 9 DT H1' 2 9 DT H3' 3.700 3.510 3.890 3.820 3.809 3.827 . 0 0 "[ . 1]" 1
16 2 11 DC H1' 2 11 DC H3' 3.800 3.610 3.990 3.956 3.953 3.962 . 0 0 "[ . 1]" 1
17 2 12 DC H1' 2 12 DC H3' 3.600 3.300 3.900 3.910 3.906 3.916 0.016 6 0 "[ . 1]" 1
18 1 1 DG H1' 1 1 DG H4' 3.100 2.950 3.250 2.930 2.914 2.958 0.036 10 0 "[ . 1]" 1
19 1 2 DG H1' 1 2 DG H4' 3.000 2.850 3.150 3.131 3.100 3.164 0.014 2 0 "[ . 1]" 1
20 1 3 DC H1' 1 3 DC H4' 2.900 2.750 3.050 2.931 2.909 2.953 . 0 0 "[ . 1]" 1
21 1 4 DA H1' 1 4 DA H4' 3.000 2.860 3.140 3.089 3.058 3.122 . 0 0 "[ . 1]" 1
22 1 6 DG H1' 1 6 DG H4' 2.900 2.750 3.050 2.840 2.797 2.893 . 0 0 "[ . 1]" 1
23 2 2 DC H1' 2 2 DC H4' 2.900 2.750 3.050 2.848 2.820 2.889 . 0 0 "[ . 1]" 1
24 2 9 DT H1' 2 9 DT H4' 3.100 2.950 3.250 3.290 3.275 3.308 0.058 5 0 "[ . 1]" 1
25 2 12 DC H1' 2 12 DC H4' 2.900 2.750 3.050 2.799 2.781 2.834 . 0 0 "[ . 1]" 1
26 1 4 DA H2 1 5 DA H1' 4.700 4.450 4.950 4.431 4.391 4.533 0.059 8 0 "[ . 1]" 1
27 1 5 DA H2 1 6 DG H1' 4.700 4.450 4.950 4.396 4.373 4.412 0.077 9 0 "[ . 1]" 1
28 1 7 DA H2 1 8 DA H1' 4.400 4.170 4.630 4.465 4.086 4.654 0.084 7 0 "[ . 1]" 1
29 1 8 DA H2 1 9 DA H1' 4.400 4.170 4.630 4.493 4.141 4.692 0.062 1 0 "[ . 1]" 1
30 1 9 DA H2 1 10 DC H1' 4.400 4.170 4.630 4.643 4.573 4.679 0.049 10 0 "[ . 1]" 1
31 1 9 DA H2 2 5 DT H1' 4.200 4.000 4.400 3.999 3.873 4.123 0.127 2 0 "[ . 1]" 1
32 1 8 DA H2 2 6 DT H1' 4.300 4.100 4.600 4.103 4.029 4.281 0.071 2 0 "[ . 1]" 1
33 1 7 DA H2 2 7 DC H1' 4.200 4.000 4.400 4.219 4.018 4.458 0.058 9 0 "[ . 1]" 1
34 1 5 DA H2 2 9 DT H1' 4.600 4.370 4.830 4.326 4.298 4.356 0.072 4 0 "[ . 1]" 1
35 1 2 DG H1' 1 3 DC H5 4.300 4.080 4.520 4.583 4.572 4.592 0.072 2 0 "[ . 1]" 1
36 2 6 DT H1' 2 7 DC H5 4.000 3.800 4.200 3.868 3.775 4.139 0.025 3 0 "[ . 1]" 1
37 2 10 DG H1' 2 11 DC H5 4.000 3.700 4.300 4.335 4.272 4.365 0.065 8 0 "[ . 1]" 1
38 2 3 DG H1' 2 4 DT M7 5.000 4.750 5.250 4.177 4.052 4.218 0.698 8 10 [***-***+**] 1
39 2 4 DT H1' 2 5 DT M7 4.900 4.500 5.300 3.982 3.897 4.029 0.603 3 6 "[ +*.-** *]" 1
40 2 5 DT H1' 2 6 DT M7 5.000 4.400 5.600 3.853 3.654 4.003 0.746 2 5 "[ +**. *- 1]" 1
41 2 7 DC H1' 2 8 DT M7 5.000 4.400 5.600 3.669 3.596 3.761 0.804 3 10 [**+****-**] 1
42 2 8 DT H1' 2 9 DT M7 4.700 4.200 5.200 3.540 3.502 3.629 0.698 7 10 [*****-+***] 1
43 1 1 DG H1' 1 1 DG H8 3.800 3.610 3.990 3.866 3.862 3.870 . 0 0 "[ . 1]" 1
44 1 1 DG H1' 1 2 DG H8 3.700 3.520 3.880 3.922 3.889 3.963 0.083 6 0 "[ . 1]" 1
45 1 2 DG H1' 1 2 DG H8 3.900 3.710 4.090 3.873 3.871 3.875 . 0 0 "[ . 1]" 1
46 1 2 DG H1' 1 3 DC H6 3.500 3.330 3.670 3.704 3.682 3.730 0.060 2 0 "[ . 1]" 1
47 1 3 DC H1' 1 3 DC H6 3.700 3.520 3.880 3.718 3.712 3.722 . 0 0 "[ . 1]" 1
48 1 3 DC H1' 1 4 DA H8 3.900 3.710 4.090 4.199 4.153 4.221 0.131 10 0 "[ . 1]" 1
49 1 4 DA H1' 1 4 DA H8 3.800 3.600 4.000 3.871 3.867 3.875 . 0 0 "[ . 1]" 1
50 1 4 DA H1' 1 5 DA H8 3.600 3.400 3.800 3.676 3.559 3.753 . 0 0 "[ . 1]" 1
51 1 5 DA H1' 1 6 DG H8 3.800 3.610 3.990 3.942 3.900 4.010 0.020 6 0 "[ . 1]" 1
52 1 6 DG H1' 1 6 DG H8 3.900 3.600 4.200 3.880 3.875 3.883 . 0 0 "[ . 1]" 1
53 1 6 DG H1' 1 7 DA H8 3.700 3.530 3.870 3.867 3.643 3.931 0.061 7 0 "[ . 1]" 1
54 1 7 DA H1' 1 7 DA H8 3.800 3.620 3.980 3.878 3.848 3.892 . 0 0 "[ . 1]" 1
55 1 9 DA H1' 1 9 DA H8 3.800 3.600 4.000 3.889 3.883 3.893 . 0 0 "[ . 1]" 1
56 1 9 DA H1' 1 10 DC H6 3.100 2.940 3.260 3.075 2.880 3.314 0.060 7 0 "[ . 1]" 1
57 1 10 DC H1' 1 10 DC H6 3.700 3.520 3.880 3.728 3.714 3.735 . 0 0 "[ . 1]" 1
58 1 10 DC H1' 1 11 DG H8 3.200 3.000 3.400 3.249 3.070 3.370 . 0 0 "[ . 1]" 1
59 1 11 DG H1' 1 11 DG H8 3.800 3.610 3.990 3.856 3.845 3.866 . 0 0 "[ . 1]" 1
60 1 11 DG H1' 1 12 DG H8 3.400 3.230 3.570 3.280 3.204 3.433 0.026 4 0 "[ . 1]" 1
61 1 12 DG H1' 1 12 DG H8 3.800 3.610 3.990 3.868 3.864 3.872 . 0 0 "[ . 1]" 1
62 2 1 DC H1' 2 1 DC H6 3.700 3.500 3.900 3.733 3.729 3.735 . 0 0 "[ . 1]" 1
63 2 1 DC H1' 2 2 DC H6 4.100 3.900 4.300 4.339 4.261 4.379 0.079 10 0 "[ . 1]" 1
64 2 2 DC H1' 2 2 DC H6 3.700 3.520 3.880 3.742 3.736 3.746 . 0 0 "[ . 1]" 1
65 2 2 DC H1' 2 3 DG H8 4.100 3.900 4.300 4.131 3.997 4.246 . 0 0 "[ . 1]" 1
66 2 3 DG H1' 2 3 DG H8 3.900 3.710 4.090 3.886 3.882 3.892 . 0 0 "[ . 1]" 1
67 2 3 DG H1' 2 4 DT H6 3.800 3.610 3.990 3.634 3.575 3.721 0.035 2 0 "[ . 1]" 1
68 2 4 DT H1' 2 5 DT H6 3.600 3.420 3.780 3.764 3.675 3.813 0.033 5 0 "[ . 1]" 1
69 2 5 DT H1' 2 5 DT H6 3.700 3.520 3.880 3.738 3.724 3.756 . 0 0 "[ . 1]" 1
70 2 5 DT H1' 2 6 DT H6 3.600 3.400 3.780 3.787 3.718 3.856 0.076 5 0 "[ . 1]" 1
71 2 6 DT H1' 2 6 DT H6 3.700 3.500 3.900 3.741 3.735 3.744 . 0 0 "[ . 1]" 1
72 2 6 DT H1' 2 7 DC H6 2.900 2.700 3.100 3.036 2.894 3.131 0.031 5 0 "[ . 1]" 1
73 2 8 DT H1' 2 9 DT H6 3.200 3.040 3.360 3.240 3.206 3.305 . 0 0 "[ . 1]" 1
74 2 9 DT H1' 2 9 DT H6 3.700 3.520 3.880 3.737 3.730 3.742 . 0 0 "[ . 1]" 1
75 2 9 DT H1' 2 10 DG H8 3.500 3.330 3.670 3.331 3.293 3.433 0.037 4 0 "[ . 1]" 1
76 2 10 DG H1' 2 10 DG H8 3.800 3.610 3.990 3.872 3.867 3.876 . 0 0 "[ . 1]" 1
77 2 10 DG H1' 2 11 DC H6 2.900 2.750 3.050 3.076 3.060 3.099 0.049 5 0 "[ . 1]" 1
78 2 12 DC H1' 2 12 DC H6 3.700 3.500 3.900 3.742 3.730 3.749 . 0 0 "[ . 1]" 1
79 1 2 DG H2' 1 3 DC H5 3.500 3.320 3.680 3.519 3.454 3.563 . 0 0 "[ . 1]" 1
80 1 3 DC H2' 1 3 DC H5 4.300 4.000 4.600 4.339 4.322 4.356 . 0 0 "[ . 1]" 1
81 2 1 DC H2' 2 1 DC H5 4.300 3.800 4.800 4.445 4.420 4.463 . 0 0 "[ . 1]" 1
82 2 1 DC H2' 2 2 DC H5 3.100 2.950 3.250 3.257 3.149 3.300 0.050 8 0 "[ . 1]" 1
83 2 11 DC H2' 2 11 DC H5 4.600 4.200 5.000 4.505 4.479 4.521 . 0 0 "[ . 1]" 1
84 1 2 DG H2'' 1 3 DC H5 3.300 3.140 3.460 3.460 3.405 3.494 0.034 3 0 "[ . 1]" 1
85 2 1 DC H2'' 2 2 DC H5 4.100 3.800 4.400 4.295 4.185 4.340 . 0 0 "[ . 1]" 1
86 2 3 DG Q2' 2 4 DT M7 3.700 3.520 3.880 2.327 2.296 2.355 1.224 2 10 [*+*****-**] 1
87 2 4 DT Q2' 2 4 DT M7 4.800 4.560 5.040 3.894 3.882 3.914 0.678 4 10 [***+*-****] 1
88 2 4 DT Q2' 2 5 DT M7 3.300 3.000 3.600 1.890 1.832 1.917 1.168 4 10 [***+*****-] 1
89 2 5 DT Q2' 2 6 DT M7 3.600 3.300 3.900 1.920 1.869 2.018 1.431 5 10 [****+*-***] 1
90 2 7 DC Q2' 2 8 DT M7 4.100 3.700 4.500 2.366 2.303 2.404 1.397 5 10 [*-**+*****] 1
91 2 8 DT Q2' 2 9 DT M7 3.700 3.500 4.000 2.245 2.225 2.266 1.275 8 10 [-******+**] 1
92 1 1 DG H2' 1 1 DG H8 2.500 2.380 2.620 2.712 2.695 2.729 0.109 10 0 "[ . 1]" 1
93 1 2 DG H2' 1 2 DG H8 2.100 . 2.220 2.349 2.338 2.358 0.138 4 0 "[ . 1]" 1
94 1 2 DG H2' 1 3 DC H6 3.700 3.520 3.880 3.717 3.685 3.763 . 0 0 "[ . 1]" 1
95 1 3 DC H2' 1 3 DC H6 2.500 2.360 2.640 2.354 2.341 2.376 0.019 6 0 "[ . 1]" 1
96 1 3 DC H2' 1 4 DA H8 3.000 2.840 3.160 2.685 2.670 2.703 0.170 8 0 "[ . 1]" 1
97 1 4 DA H2' 1 4 DA H8 2.400 2.280 2.520 2.282 2.266 2.294 0.014 3 0 "[ . 1]" 1
98 1 6 DG H2' 1 6 DG H8 2.300 2.100 2.500 2.568 2.543 2.608 0.108 10 0 "[ . 1]" 1
99 1 9 DA H2' 1 10 DC H6 4.100 3.900 4.300 4.020 3.955 4.084 . 0 0 "[ . 1]" 1
100 1 10 DC H2' 1 10 DC H6 2.200 2.080 2.320 2.008 1.923 2.106 0.157 9 0 "[ . 1]" 1
101 1 10 DC H2' 1 11 DG H8 3.400 3.230 3.570 3.659 3.617 3.695 0.125 7 0 "[ . 1]" 1
102 1 11 DG H2' 1 12 DG H8 3.900 3.710 4.090 4.140 4.109 4.189 0.099 4 0 "[ . 1]" 1
103 1 12 DG H2' 1 12 DG H8 2.400 2.270 2.530 2.619 2.608 2.630 0.100 3 0 "[ . 1]" 1
104 2 1 DC H2' 2 1 DC H6 2.500 2.370 2.630 2.531 2.506 2.556 . 0 0 "[ . 1]" 1
105 2 1 DC H2' 2 2 DC H6 2.900 2.750 3.050 2.740 2.714 2.793 0.036 4 0 "[ . 1]" 1
106 2 2 DC H2' 2 2 DC H6 2.300 2.180 2.420 2.246 2.225 2.273 . 0 0 "[ . 1]" 1
107 2 2 DC H2' 2 3 DG H8 3.100 2.940 3.260 2.947 2.902 3.025 0.038 2 0 "[ . 1]" 1
108 2 4 DT Q2' 2 5 DT H6 3.200 3.040 3.360 2.010 1.973 2.043 1.067 2 10 [*+-*******] 1
109 2 5 DT Q2' 2 5 DT H6 2.500 2.370 2.630 2.306 2.262 2.343 0.108 4 0 "[ . 1]" 1
110 2 9 DT H2' 2 10 DG H8 3.600 3.420 3.780 3.878 3.868 3.890 0.110 10 0 "[ . 1]" 1
111 1 1 DG H2'' 1 1 DG H8 4.100 3.910 4.290 4.211 4.199 4.223 . 0 0 "[ . 1]" 1
112 1 2 DG H2'' 1 3 DC H6 2.700 2.570 2.830 2.426 2.409 2.443 0.161 8 0 "[ . 1]" 1
113 1 3 DC H2'' 1 3 DC H6 3.900 3.710 4.090 3.892 3.883 3.907 . 0 0 "[ . 1]" 1
114 1 3 DC H2'' 1 4 DA H8 2.800 2.660 2.940 2.581 2.558 2.605 0.102 3 0 "[ . 1]" 1
115 1 4 DA H2'' 1 4 DA H8 3.600 3.420 3.780 3.796 3.786 3.808 0.028 7 0 "[ . 1]" 1
116 1 5 DA H2'' 1 6 DG H8 2.800 2.660 2.940 2.604 2.567 2.628 0.093 8 0 "[ . 1]" 1
117 1 9 DA H2'' 1 10 DC H6 2.600 2.460 2.740 2.368 2.316 2.421 0.144 5 0 "[ . 1]" 1
118 1 10 DC H2'' 1 10 DC H6 3.700 3.500 4.000 3.567 3.468 3.665 0.032 1 0 "[ . 1]" 1
119 1 10 DC H2'' 1 11 DG H8 2.600 2.470 2.730 2.440 2.398 2.478 0.072 9 0 "[ . 1]" 1
120 1 11 DG H2'' 1 12 DG H8 2.900 2.760 3.040 2.757 2.724 2.834 0.036 4 0 "[ . 1]" 1
121 1 12 DG H2'' 1 12 DG H8 3.900 3.720 4.080 4.138 4.127 4.147 0.067 5 0 "[ . 1]" 1
122 2 1 DC H2'' 2 1 DC H6 3.900 3.700 4.100 4.022 4.006 4.040 . 0 0 "[ . 1]" 1
123 2 1 DC H2'' 2 2 DC H6 2.700 2.560 2.840 2.700 2.641 2.759 . 0 0 "[ . 1]" 1
124 2 2 DC H2'' 2 2 DC H6 3.600 3.420 3.780 3.811 3.796 3.829 0.049 3 0 "[ . 1]" 1
125 2 2 DC H2'' 2 3 DG H8 2.700 2.570 2.830 2.641 2.564 2.766 0.006 2 0 "[ . 1]" 1
126 2 8 DT Q2' 2 9 DT H6 2.700 2.570 2.830 2.504 2.464 2.525 0.106 10 0 "[ . 1]" 1
127 2 9 DT H2'' 2 9 DT H6 3.500 3.200 3.800 3.445 3.401 3.520 . 0 0 "[ . 1]" 1
128 2 9 DT H2'' 2 10 DG H8 2.700 2.570 2.830 2.459 2.442 2.478 0.128 7 0 "[ . 1]" 1
129 1 9 DA H3' 1 10 DC H5 5.000 4.600 5.400 5.277 5.000 5.415 0.015 4 0 "[ . 1]" 1
130 2 1 DC H3' 2 2 DC H5 5.200 4.800 5.600 5.398 5.283 5.458 . 0 0 "[ . 1]" 1
131 1 1 DG H3' 1 1 DG H8 3.800 3.400 4.200 3.717 3.666 3.763 . 0 0 "[ . 1]" 1
132 1 1 DG H3' 1 2 DG H8 4.400 4.000 4.800 4.393 4.209 4.514 . 0 0 "[ . 1]" 1
133 1 2 DG H3' 1 2 DG H8 4.400 4.180 4.620 4.327 4.297 4.350 . 0 0 "[ . 1]" 1
134 1 2 DG H3' 1 3 DC H6 5.000 4.750 5.250 5.089 5.068 5.108 . 0 0 "[ . 1]" 1
135 1 3 DC H3' 1 3 DC H6 3.600 3.400 3.800 3.418 3.390 3.479 0.010 9 0 "[ . 1]" 1
136 1 3 DC H3' 1 4 DA H8 4.700 4.100 5.300 4.633 4.610 4.667 . 0 0 "[ . 1]" 1
137 1 4 DA H3' 1 4 DA H8 4.100 3.890 4.310 4.135 4.076 4.173 . 0 0 "[ . 1]" 1
138 1 5 DA H3' 1 6 DG H8 4.700 4.460 4.940 4.989 4.929 5.015 0.075 6 0 "[ . 1]" 1
139 1 6 DG H3' 1 6 DG H8 3.900 3.700 4.100 3.841 3.731 3.926 . 0 0 "[ . 1]" 1
140 1 6 DG H3' 1 7 DA H8 4.400 4.100 4.700 4.211 4.098 4.364 0.002 7 0 "[ . 1]" 1
141 1 9 DA H3' 1 10 DC H6 4.800 4.300 5.300 4.933 4.822 4.982 . 0 0 "[ . 1]" 1
142 1 10 DC H3' 1 10 DC H6 3.800 3.610 3.990 3.936 3.903 3.960 . 0 0 "[ . 1]" 1
143 1 10 DC H3' 1 11 DG H8 4.900 4.650 5.150 5.129 5.103 5.156 0.006 4 0 "[ . 1]" 1
144 1 11 DG H3' 1 11 DG H8 4.300 4.080 4.520 4.383 4.340 4.419 . 0 0 "[ . 1]" 1
145 1 11 DG H3' 1 12 DG H8 5.300 5.000 5.600 5.439 5.388 5.531 . 0 0 "[ . 1]" 1
146 1 12 DG H3' 1 12 DG H8 3.900 3.710 4.090 3.719 3.678 3.816 0.032 1 0 "[ . 1]" 1
147 2 1 DC H3' 2 1 DC H6 3.600 3.200 4.000 3.560 3.467 3.609 . 0 0 "[ . 1]" 1
148 2 1 DC H3' 2 2 DC H6 4.500 4.200 4.800 4.703 4.648 4.771 . 0 0 "[ . 1]" 1
149 2 2 DC H3' 2 2 DC H6 3.600 3.420 3.780 3.503 3.416 3.565 0.004 6 0 "[ . 1]" 1
150 2 2 DC H3' 2 3 DG H8 4.800 4.500 5.100 4.958 4.886 5.067 . 0 0 "[ . 1]" 1
151 2 3 DG H3' 2 3 DG H8 4.200 3.990 4.410 4.245 4.182 4.321 . 0 0 "[ . 1]" 1
152 2 3 DG H3' 2 4 DT H6 5.000 4.750 5.250 5.003 4.966 5.128 . 0 0 "[ . 1]" 1
153 2 4 DT H3' 2 4 DT H6 3.800 3.610 3.990 3.896 3.821 3.965 . 0 0 "[ . 1]" 1
154 2 6 DT H3' 2 7 DC H6 4.600 4.200 5.000 4.778 4.654 4.896 . 0 0 "[ . 1]" 1
155 2 7 DC H3' 2 7 DC H6 3.700 3.300 4.100 3.966 3.904 4.041 . 0 0 "[ . 1]" 1
156 2 9 DT H3' 2 10 DG H8 5.100 4.850 5.350 5.141 5.108 5.171 . 0 0 "[ . 1]" 1
157 2 10 DG H3' 2 10 DG H8 4.200 3.990 4.410 4.389 4.360 4.411 0.001 5 0 "[ . 1]" 1
158 2 11 DC H3' 2 11 DC H6 3.100 2.900 3.300 3.316 3.297 3.330 0.030 5 0 "[ . 1]" 1
159 2 11 DC H3' 2 12 DC H6 3.700 3.200 4.200 4.060 3.970 4.115 . 0 0 "[ . 1]" 1
160 2 12 DC H3' 2 12 DC H6 3.100 2.940 3.260 3.251 3.203 3.273 0.013 5 0 "[ . 1]" 1
161 1 1 DG H4' 1 1 DG H8 5.000 4.500 5.500 4.817 4.796 4.836 . 0 0 "[ . 1]" 1
162 1 2 DG H4' 1 2 DG H8 4.900 4.400 5.400 4.936 4.928 4.950 . 0 0 "[ . 1]" 1
163 1 4 DA H4' 1 4 DA H8 4.900 4.400 5.400 4.973 4.959 4.988 . 0 0 "[ . 1]" 1
164 1 6 DG H4' 1 6 DG H8 4.900 4.400 5.300 4.896 4.874 4.916 . 0 0 "[ . 1]" 1
165 1 11 DG H4' 1 11 DG H8 5.100 4.700 5.500 5.162 5.125 5.185 . 0 0 "[ . 1]" 1
166 1 12 DG H4' 1 12 DG H8 4.800 4.500 5.100 4.832 4.817 4.877 . 0 0 "[ . 1]" 1
167 2 3 DG H4' 2 3 DG H8 5.000 4.600 5.400 5.064 5.030 5.097 . 0 0 "[ . 1]" 1
168 2 4 DT H4' 2 4 DT H6 4.500 4.270 4.730 4.653 4.609 4.677 . 0 0 "[ . 1]" 1
169 2 10 DG H4' 2 10 DG H8 5.100 4.850 5.350 5.093 5.078 5.116 . 0 0 "[ . 1]" 1
170 2 11 DC H5 2 12 DC H5 3.500 3.300 3.700 3.729 3.692 3.782 0.082 5 0 "[ . 1]" 1
171 2 1 DC H5 2 2 DC H5 3.700 3.400 4.000 3.773 3.707 3.888 . 0 0 "[ . 1]" 1
172 1 2 DG H8 1 3 DC H5 3.900 3.710 4.090 3.829 3.746 3.926 . 0 0 "[ . 1]" 1
173 1 9 DA H8 1 10 DC H5 4.000 3.800 4.200 3.918 3.825 3.976 . 0 0 "[ . 1]" 1
174 2 1 DC H6 2 2 DC H5 3.700 3.500 3.900 3.845 3.787 3.897 . 0 0 "[ . 1]" 1
175 2 6 DT H6 2 7 DC H5 3.600 3.400 3.800 3.610 3.509 3.690 . 0 0 "[ . 1]" 1
176 2 10 DG H8 2 11 DC H5 3.500 3.330 3.670 3.658 3.615 3.707 0.037 5 0 "[ . 1]" 1
177 2 11 DC H6 2 12 DC H5 3.600 3.400 3.800 3.664 3.531 3.736 . 0 0 "[ . 1]" 1
178 2 3 DG H8 2 4 DT M7 3.600 3.420 3.780 2.580 2.454 2.660 0.966 4 10 [***+***-**] 1
179 2 4 DT H6 2 5 DT M7 3.700 3.520 3.880 2.781 2.642 2.947 0.878 9 10 [******-*+*] 1
180 2 5 DT H6 2 6 DT M7 3.500 3.320 3.680 2.616 2.500 2.684 0.820 6 10 [*-***+****] 1
181 2 7 DC H6 2 8 DT M7 3.700 3.500 3.900 2.969 2.948 3.008 0.552 1 9 [+***.-****] 1
182 2 8 DT H6 2 9 DT M7 3.500 3.300 3.700 2.832 2.799 2.872 0.501 1 1 "[+ . 1]" 1
183 1 1 DG H8 1 2 DG H8 4.700 4.300 5.100 4.710 4.586 4.826 . 0 0 "[ . 1]" 1
184 1 2 DG H8 1 3 DC H6 5.100 4.700 5.500 5.039 4.996 5.105 . 0 0 "[ . 1]" 1
185 1 3 DC H6 1 4 DA H8 4.700 4.400 5.000 4.504 4.457 4.559 . 0 0 "[ . 1]" 1
186 1 4 DA H8 1 5 DA H8 4.400 4.000 4.800 4.664 4.394 4.784 . 0 0 "[ . 1]" 1
187 1 5 DA H8 1 6 DG H8 4.400 4.100 4.700 4.658 4.568 4.721 0.021 2 0 "[ . 1]" 1
188 1 6 DG H8 1 7 DA H8 4.300 3.700 4.900 4.420 4.033 4.854 . 0 0 "[ . 1]" 1
189 1 9 DA H8 1 10 DC H6 5.000 4.600 5.400 5.327 5.221 5.439 0.039 10 0 "[ . 1]" 1
190 1 10 DC H6 1 11 DG H8 4.800 4.560 5.040 4.775 4.575 4.964 . 0 0 "[ . 1]" 1
191 2 3 DG H8 2 4 DT H6 4.500 4.200 4.800 4.496 4.339 4.679 . 0 0 "[ . 1]" 1
192 2 9 DT H6 2 10 DG H8 4.600 4.200 5.000 4.821 4.742 4.979 . 0 0 "[ . 1]" 1
193 2 10 DG H8 2 11 DC H6 4.800 4.600 5.000 4.716 4.669 4.761 . 0 0 "[ . 1]" 1
194 1 4 DA H2 1 5 DA H2 3.800 3.620 3.980 3.983 3.936 4.011 0.031 10 0 "[ . 1]" 1
195 1 8 DA H2 1 9 DA H2 3.800 3.610 3.990 4.021 3.963 4.069 0.079 7 0 "[ . 1]" 1
196 2 9 DT H3 2 10 DG H1 4.250 3.500 5.000 3.948 3.873 4.023 . 0 0 "[ . 1]" 1
197 2 3 DG H1 2 4 DT H3 3.000 2.500 3.500 3.487 3.362 3.546 0.046 5 0 "[ . 1]" 1
198 1 2 DG H1 2 10 DG H1 3.000 2.500 3.500 3.159 3.097 3.262 . 0 0 "[ . 1]" 1
199 1 9 DA H2 2 3 DG H1 4.250 3.500 5.000 3.583 3.425 3.791 0.075 4 0 "[ . 1]" 1
200 1 4 DA H2 2 10 DG H1 3.000 2.500 3.500 3.618 3.590 3.639 0.139 4 0 "[ . 1]" 1
201 1 2 DG H1 2 11 DC Q4 3.000 2.500 3.500 2.424 2.278 2.581 0.222 7 0 "[ . 1]" 1
202 1 6 DG H1 2 7 DC Q4 3.000 2.500 3.500 2.726 2.634 2.815 . 0 0 "[ . 1]" 1
203 1 11 DG H1 2 2 DC Q4 3.000 2.500 3.500 2.658 2.487 2.795 0.013 1 0 "[ . 1]" 1
204 1 10 DC Q4 2 3 DG H1 3.000 2.500 3.500 2.559 2.433 2.700 0.067 8 0 "[ . 1]" 1
205 1 3 DC Q4 2 10 DG H1 3.000 2.500 3.500 2.523 2.403 2.607 0.097 4 0 "[ . 1]" 1
206 1 9 DA H2 2 4 DT H3 3.000 2.500 3.500 2.749 2.538 2.890 . 0 0 "[ . 1]" 1
207 1 8 DA H2 2 5 DT H3 3.000 2.500 3.500 2.627 2.453 2.817 0.047 3 0 "[ . 1]" 1
208 1 7 DA H2 2 6 DT H3 3.000 2.500 3.500 2.633 2.445 2.844 0.055 3 0 "[ . 1]" 1
209 1 5 DA H2 2 8 DT H3 3.000 2.500 3.500 2.502 2.465 2.587 0.035 6 0 "[ . 1]" 1
210 1 6 DG H1 2 8 DT H3 3.000 2.500 3.500 3.320 3.147 3.503 0.003 10 0 "[ . 1]" 1
211 1 4 DA H2 2 9 DT H3 3.000 2.500 3.500 2.483 2.460 2.499 0.040 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 31
_Distance_constraint_stats_list.Viol_count 161
_Distance_constraint_stats_list.Viol_total 31.308
_Distance_constraint_stats_list.Viol_max 0.059
_Distance_constraint_stats_list.Viol_rms 0.0132
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0101
_Distance_constraint_stats_list.Viol_average_violations_only 0.0194
_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 0.394 0.045 1 0 "[ . 1]"
1 2 DG 0.291 0.048 1 0 "[ . 1]"
1 3 DC 0.354 0.037 3 0 "[ . 1]"
1 4 DA 0.153 0.059 5 0 "[ . 1]"
1 5 DA 0.194 0.034 3 0 "[ . 1]"
1 6 DG 0.194 0.025 5 0 "[ . 1]"
1 7 DA 0.170 0.029 6 0 "[ . 1]"
1 8 DA 0.137 0.033 3 0 "[ . 1]"
1 9 DA 0.071 0.019 7 0 "[ . 1]"
1 10 DC 0.481 0.047 3 0 "[ . 1]"
1 11 DG 0.325 0.038 3 0 "[ . 1]"
1 12 DG 0.366 0.041 6 0 "[ . 1]"
2 1 DC 0.366 0.041 6 0 "[ . 1]"
2 2 DC 0.325 0.038 3 0 "[ . 1]"
2 3 DG 0.481 0.047 3 0 "[ . 1]"
2 4 DT 0.071 0.019 7 0 "[ . 1]"
2 5 DT 0.137 0.033 3 0 "[ . 1]"
2 6 DT 0.170 0.029 6 0 "[ . 1]"
2 7 DC 0.194 0.025 5 0 "[ . 1]"
2 8 DT 0.194 0.034 3 0 "[ . 1]"
2 9 DT 0.153 0.059 5 0 "[ . 1]"
2 10 DG 0.354 0.037 3 0 "[ . 1]"
2 11 DC 0.291 0.048 1 0 "[ . 1]"
2 12 DC 0.394 0.045 1 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 2.978 2.760 3.157 0.007 2 0 "[ . 1]" 2
2 1 1 DG H1 2 12 DC N3 1.850 . 1.950 1.810 1.722 1.900 0.028 6 0 "[ . 1]" 2
3 1 1 DG N2 2 12 DC O2 2.900 2.650 3.150 2.615 2.605 2.627 0.045 1 0 "[ . 1]" 2
4 1 2 DG O6 2 11 DC N4 2.900 2.650 3.150 2.761 2.638 2.953 0.012 9 0 "[ . 1]" 2
5 1 2 DG H1 2 11 DC N3 1.850 . 1.950 1.735 1.702 1.817 0.048 1 0 "[ . 1]" 2
6 1 2 DG N2 2 11 DC O2 2.900 2.650 3.150 2.736 2.646 2.833 0.004 8 0 "[ . 1]" 2
7 1 3 DC N4 2 10 DG O6 2.900 2.650 3.150 2.647 2.624 2.678 0.026 7 0 "[ . 1]" 2
8 1 3 DC N3 2 10 DG H1 1.850 . 1.950 1.722 1.713 1.742 0.037 3 0 "[ . 1]" 2
9 1 3 DC O2 2 10 DG N2 2.900 2.650 3.150 2.718 2.666 2.794 . 0 0 "[ . 1]" 2
10 1 4 DA N6 2 9 DT O4 2.900 2.650 3.150 2.702 2.640 2.783 0.010 10 0 "[ . 1]" 2
11 1 4 DA N1 2 9 DT H3 1.850 . 1.950 1.738 1.691 1.769 0.059 5 0 "[ . 1]" 2
12 1 5 DA N6 2 8 DT O4 2.900 2.650 3.150 2.866 2.724 2.966 . 0 0 "[ . 1]" 2
13 1 5 DA N1 2 8 DT H3 1.850 . 1.950 1.731 1.716 1.744 0.034 3 0 "[ . 1]" 2
14 1 6 DG O6 2 7 DC N4 2.900 2.650 3.150 2.663 2.628 2.747 0.022 2 0 "[ . 1]" 2
15 1 6 DG H1 2 7 DC N3 1.850 . 1.950 1.740 1.725 1.766 0.025 5 0 "[ . 1]" 2
16 1 6 DG N2 2 7 DC O2 2.900 2.650 3.150 2.684 2.628 2.769 0.022 5 0 "[ . 1]" 2
17 1 7 DA N6 2 6 DT O4 2.900 2.650 3.150 2.811 2.635 3.080 0.015 5 0 "[ . 1]" 2
18 1 7 DA N1 2 6 DT H3 1.850 . 1.950 1.735 1.721 1.755 0.029 6 0 "[ . 1]" 2
19 1 8 DA N6 2 5 DT O4 2.900 2.650 3.150 2.869 2.641 3.162 0.012 2 0 "[ . 1]" 2
20 1 8 DA N1 2 5 DT H3 1.850 . 1.950 1.768 1.717 1.825 0.033 3 0 "[ . 1]" 2
21 1 9 DA N6 2 4 DT O4 2.900 2.650 3.150 2.828 2.634 3.133 0.016 10 0 "[ . 1]" 2
22 1 9 DA N1 2 4 DT H3 1.850 . 1.950 1.761 1.731 1.792 0.019 7 0 "[ . 1]" 2
23 1 10 DC N4 2 3 DG O6 2.900 2.650 3.150 2.688 2.634 2.766 0.016 5 0 "[ . 1]" 2
24 1 10 DC N3 2 3 DG H1 1.850 . 1.950 1.723 1.706 1.739 0.044 9 0 "[ . 1]" 2
25 1 10 DC O2 2 3 DG N2 2.900 2.650 3.150 2.638 2.603 2.713 0.047 3 0 "[ . 1]" 2
26 1 11 DG O6 2 2 DC N4 2.900 2.650 3.150 2.713 2.633 2.814 0.017 1 0 "[ . 1]" 2
27 1 11 DG H1 2 2 DC N3 1.850 . 1.950 1.726 1.712 1.739 0.038 3 0 "[ . 1]" 2
28 1 11 DG N2 2 2 DC O2 2.900 2.650 3.150 2.682 2.636 2.755 0.014 7 0 "[ . 1]" 2
29 1 12 DG O6 2 1 DC N4 2.900 2.650 3.150 3.038 2.967 3.099 . 0 0 "[ . 1]" 2
30 1 12 DG H1 2 1 DC N3 1.850 . 1.950 1.728 1.709 1.742 0.041 6 0 "[ . 1]" 2
31 1 12 DG N2 2 1 DC O2 2.900 2.650 3.150 2.639 2.623 2.679 0.027 7 0 "[ . 1]" 2
stop_
save_
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