NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390369 |
1oka   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1oka
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 169
_Distance_constraint_stats_list.Viol_count 546
_Distance_constraint_stats_list.Viol_total 202.002
_Distance_constraint_stats_list.Viol_max 0.259
_Distance_constraint_stats_list.Viol_rms 0.0462
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0244
_Distance_constraint_stats_list.Viol_average_violations_only 0.0529
_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 0.988 0.103 5 0 "[ . ]"
1 2 DC 1.170 0.073 3 0 "[ . ]"
1 3 DA 2.167 0.098 3 0 "[ . ]"
1 4 DT 1.094 0.060 5 0 "[ . ]"
1 5 DT 1.554 0.111 6 0 "[ . ]"
1 6 DT 2.590 0.111 2 0 "[ . ]"
1 7 DG 2.637 0.113 5 0 "[ . ]"
1 8 DG 2.476 0.109 6 0 "[ . ]"
1 9 DG 0.378 0.034 4 0 "[ . ]"
2 1 DC 2.079 0.259 5 0 "[ . ]"
2 2 DC 3.097 0.259 5 0 "[ . ]"
2 3 DC 2.358 0.192 1 0 "[ . ]"
2 4 DA 3.293 0.193 5 0 "[ . ]"
2 5 DA 6.184 0.254 6 0 "[ . ]"
2 6 DA 6.454 0.254 6 0 "[ . ]"
2 7 DT 2.920 0.145 3 0 "[ . ]"
2 8 DG 2.480 0.144 4 0 "[ . ]"
2 9 DA 1.042 0.065 2 0 "[ . ]"
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 2 4 DA H2 2 5 DA H1' 0.000 3.350 3.950 3.884 3.711 3.965 0.015 2 0 "[ . ]" 1
2 1 7 DG H1' 2 4 DA H2 0.000 4.300 5.500 4.313 4.294 4.391 0.006 6 0 "[ . ]" 1
3 2 5 DA H2 2 6 DA H1' 0.000 3.700 4.400 3.975 3.889 4.084 . 0 0 "[ . ]" 1
4 1 6 DT H1' 2 5 DA H2 0.000 3.600 4.300 4.137 4.044 4.298 . 0 0 "[ . ]" 1
5 2 6 DA H2 2 7 DT H1' 0.000 3.400 4.300 3.922 3.842 3.981 . 0 0 "[ . ]" 1
6 1 5 DT H1' 2 6 DA H2 0.000 3.650 4.350 3.676 3.643 3.737 0.007 5 0 "[ . ]" 1
7 1 2 DC H1' 2 9 DA H2 0.000 3.500 4.300 3.494 3.486 3.500 0.014 5 0 "[ . ]" 1
8 1 3 DA H2 1 4 DT H1' 0.000 3.900 5.100 3.876 3.871 3.880 0.029 6 0 "[ . ]" 1
9 1 3 DA H2 2 8 DG H1' 0.000 3.700 5.400 4.281 4.183 4.390 . 0 0 "[ . ]" 1
10 2 4 DA H2 2 5 DA H2 0.000 3.600 4.500 4.461 4.388 4.516 0.016 6 0 "[ . ]" 1
11 2 5 DA H2 2 6 DA H2 0.000 3.700 4.450 4.474 4.464 4.488 0.038 6 0 "[ . ]" 1
12 2 9 DA H1' 2 9 DA H8 0.000 3.100 3.850 3.880 3.877 3.883 0.033 4 0 "[ . ]" 1
13 2 8 DG H1' 2 9 DA H8 0.000 3.100 3.800 3.818 3.808 3.823 0.023 6 0 "[ . ]" 1
14 2 8 DG H1' 2 8 DG H8 0.000 3.200 3.900 3.889 3.884 3.895 . 0 0 "[ . ]" 1
15 2 7 DT H1' 2 8 DG H8 0.000 3.300 4.200 4.241 4.234 4.248 0.048 6 0 "[ . ]" 1
16 2 7 DT H1' 2 7 DT H6 0.000 3.200 3.800 3.678 3.667 3.684 . 0 0 "[ . ]" 1
17 2 6 DA H1' 2 7 DT H6 0.000 2.900 3.700 3.765 3.761 3.768 0.068 1 0 "[ . ]" 1
18 2 6 DA H1' 2 6 DA H8 0.000 3.200 4.050 3.817 3.812 3.822 . 0 0 "[ . ]" 1
19 2 5 DA H1' 2 6 DA H8 0.000 3.100 3.700 3.851 3.826 3.890 0.190 6 0 "[ . ]" 1
20 2 5 DA H1' 2 5 DA H8 0.000 3.200 4.100 3.815 3.812 3.821 . 0 0 "[ . ]" 1
21 2 4 DA H1' 2 5 DA H8 0.000 3.400 4.600 4.784 4.770 4.793 0.193 5 0 "[ . ]" 1
22 2 4 DA H1' 2 4 DA H8 0.000 3.300 4.300 3.753 3.749 3.758 . 0 0 "[ . ]" 1
23 2 3 DC H1' 2 4 DA H8 0.000 3.300 4.200 4.384 4.372 4.392 0.192 1 0 "[ . ]" 1
24 2 3 DC H1' 2 3 DC H6 0.000 3.200 4.300 3.633 3.626 3.637 . 0 0 "[ . ]" 1
25 2 2 DC H1' 2 3 DC H6 0.000 3.400 4.600 4.687 4.681 4.693 0.093 3 0 "[ . ]" 1
26 2 2 DC H1' 2 2 DC H6 0.000 3.200 4.000 3.619 3.612 3.628 . 0 0 "[ . ]" 1
27 2 1 DC H1' 2 2 DC H6 0.000 3.200 4.000 4.252 4.249 4.259 0.259 5 0 "[ . ]" 1
28 2 1 DC H1' 2 1 DC H6 0.000 3.200 4.300 3.689 3.667 3.708 . 0 0 "[ . ]" 1
29 1 9 DG H1' 1 9 DG H8 0.000 3.200 4.000 3.911 3.903 3.917 . 0 0 "[ . ]" 1
30 1 8 DG H1' 1 9 DG H8 0.000 3.200 3.950 3.958 3.954 3.966 0.016 4 0 "[ . ]" 1
31 1 8 DG H1' 1 8 DG H8 0.000 3.200 4.000 3.874 3.872 3.876 . 0 0 "[ . ]" 1
32 1 7 DG H1' 1 8 DG H8 0.000 3.000 3.600 3.636 3.635 3.638 0.038 2 0 "[ . ]" 1
33 1 7 DG H1' 1 7 DG H8 0.000 3.200 4.000 3.903 3.900 3.906 . 0 0 "[ . ]" 1
34 1 6 DT H1' 1 7 DG H8 0.000 3.200 4.100 4.034 3.975 4.070 . 0 0 "[ . ]" 1
35 1 6 DT H1' 1 6 DT H6 0.000 3.200 4.000 3.722 3.713 3.732 . 0 0 "[ . ]" 1
36 1 5 DT H1' 1 6 DT H6 0.000 3.200 4.050 4.070 4.061 4.079 0.029 2 0 "[ . ]" 1
37 1 5 DT H1' 1 5 DT H6 0.000 3.200 4.000 3.716 3.698 3.727 . 0 0 "[ . ]" 1
38 1 4 DT H1' 1 5 DT H6 0.000 3.200 4.100 4.114 4.108 4.123 0.023 1 0 "[ . ]" 1
39 1 4 DT H1' 1 4 DT H6 0.000 3.200 4.000 3.697 3.692 3.703 . 0 0 "[ . ]" 1
40 1 3 DA H1' 1 4 DT H6 0.000 3.000 3.650 3.652 3.637 3.658 0.008 6 0 "[ . ]" 1
41 1 3 DA H1' 1 3 DA H8 0.000 3.000 3.850 3.851 3.849 3.854 0.004 6 0 "[ . ]" 1
42 1 2 DC H1' 1 3 DA H8 0.000 3.000 3.750 3.760 3.753 3.768 0.018 6 0 "[ . ]" 1
43 1 2 DC H1' 1 2 DC H6 0.000 3.200 4.000 3.730 3.720 3.740 . 0 0 "[ . ]" 1
44 1 1 DT H1' 1 2 DC H6 0.000 3.200 3.950 3.689 3.552 3.958 0.008 3 0 "[ . ]" 1
45 1 1 DT H1' 1 1 DT H6 0.000 3.200 4.100 3.739 3.719 3.752 . 0 0 "[ . ]" 1
46 2 1 DC H6 2 2 DC H5 0.000 3.100 4.000 3.951 3.865 4.033 0.033 4 0 "[ . ]" 1
47 2 2 DC H6 2 3 DC H5 0.000 3.150 3.950 4.008 3.999 4.023 0.073 1 0 "[ . ]" 1
48 1 1 DT H6 1 2 DC H5 0.000 3.200 4.000 3.996 3.941 4.023 0.023 4 0 "[ . ]" 1
49 2 9 DA H3' 2 9 DA H8 0.000 3.200 4.300 4.313 4.309 4.318 0.018 1 0 "[ . ]" 1
50 2 8 DG H3' 2 8 DG H8 0.000 3.600 4.500 4.519 4.512 4.528 0.028 3 0 "[ . ]" 1
51 2 7 DT H3' 2 7 DT H6 0.000 3.200 4.300 4.334 4.319 4.339 0.039 2 0 "[ . ]" 1
52 2 6 DA H3' 2 6 DA H8 0.000 3.200 4.300 4.451 4.437 4.465 0.165 6 0 "[ . ]" 1
53 2 5 DA H3' 2 5 DA H8 0.000 2.900 3.800 4.005 3.972 4.025 0.225 4 0 "[ . ]" 1
54 2 4 DA H3' 2 4 DA H8 0.000 2.300 3.300 3.314 3.311 3.318 0.018 2 0 "[ . ]" 1
55 2 3 DC H3' 2 3 DC H6 0.000 2.200 2.800 2.762 2.705 2.806 0.006 5 0 "[ . ]" 1
56 2 2 DC H3' 2 2 DC H6 0.000 2.200 2.800 2.772 2.637 2.809 0.009 5 0 "[ . ]" 1
57 2 1 DC H3' 2 1 DC H6 0.000 2.200 2.800 2.491 2.391 2.779 . 0 0 "[ . ]" 1
58 1 9 DG H3' 1 9 DG H8 0.000 3.500 4.600 4.486 4.444 4.545 . 0 0 "[ . ]" 1
59 1 8 DG H3' 1 8 DG H8 0.000 3.500 4.300 4.346 4.340 4.353 0.053 5 0 "[ . ]" 1
60 1 7 DG H3' 1 7 DG H8 0.000 3.500 4.600 4.628 4.618 4.636 0.036 5 0 "[ . ]" 1
61 1 6 DT H3' 1 6 DT H6 0.000 3.100 4.200 4.028 4.000 4.052 . 0 0 "[ . ]" 1
62 1 5 DT H3' 1 5 DT H6 0.000 3.250 4.350 4.348 4.337 4.357 0.007 6 0 "[ . ]" 1
63 1 4 DT H3' 1 4 DT H6 0.000 3.500 4.400 4.287 4.230 4.346 . 0 0 "[ . ]" 1
64 1 3 DA H3' 1 3 DA H8 0.000 3.200 4.200 4.287 4.275 4.298 0.098 3 0 "[ . ]" 1
65 1 2 DC H3' 1 2 DC H6 0.000 3.250 4.450 4.451 4.444 4.459 0.009 1 0 "[ . ]" 1
66 1 1 DT H3' 1 1 DT H6 0.000 3.700 4.600 4.379 4.332 4.410 . 0 0 "[ . ]" 1
67 2 9 DA H2' 2 9 DA H8 0.000 2.500 3.600 2.562 2.500 2.604 0.000 4 0 "[ . ]" 1
68 2 9 DA H2'' 2 9 DA H8 0.000 3.400 4.200 3.960 3.891 4.006 . 0 0 "[ . ]" 1
69 2 8 DG H2'' 2 9 DA H8 0.000 2.600 3.600 2.539 2.535 2.556 0.065 2 0 "[ . ]" 1
70 2 8 DG H2' 2 9 DA H8 0.000 3.500 4.400 3.670 3.603 3.738 . 0 0 "[ . ]" 1
71 2 8 DG H2' 2 8 DG H8 0.000 2.500 3.400 2.483 2.475 2.486 0.025 4 0 "[ . ]" 1
72 2 8 DG H2'' 2 8 DG H8 0.000 2.750 4.100 3.792 3.770 3.800 . 0 0 "[ . ]" 1
73 2 7 DT H2'' 2 8 DG H8 0.000 3.100 4.000 2.965 2.956 2.968 0.144 4 0 "[ . ]" 1
74 2 7 DT H2' 2 8 DG H8 0.000 3.600 4.500 4.336 4.152 4.386 . 0 0 "[ . ]" 1
75 2 7 DT H2' 2 7 DT H6 0.000 2.200 2.900 2.284 2.270 2.295 . 0 0 "[ . ]" 1
76 2 7 DT H2'' 2 7 DT H6 0.000 2.950 3.950 3.580 3.553 3.601 . 0 0 "[ . ]" 1
77 2 6 DA H2'' 2 7 DT H6 0.000 2.850 3.750 2.716 2.705 2.722 0.145 3 0 "[ . ]" 1
78 2 6 DA H2' 2 7 DT H6 0.000 3.500 4.350 4.027 3.936 4.090 . 0 0 "[ . ]" 1
79 2 6 DA H2' 2 6 DA H8 0.000 2.550 3.450 2.503 2.493 2.517 0.057 1 0 "[ . ]" 1
80 2 6 DA H2'' 2 6 DA H8 0.000 3.050 4.050 3.798 3.772 3.812 . 0 0 "[ . ]" 1
81 2 5 DA H2'' 2 6 DA H8 0.000 2.850 3.650 2.613 2.596 2.628 0.254 6 0 "[ . ]" 1
82 2 5 DA H2' 2 6 DA H8 0.000 3.250 4.250 3.518 3.224 3.710 0.026 6 0 "[ . ]" 1
83 2 5 DA H2' 2 5 DA H8 0.000 2.250 3.250 2.529 2.420 2.722 . 0 0 "[ . ]" 1
84 2 5 DA H2'' 2 5 DA H8 0.000 3.100 4.100 3.957 3.863 4.114 0.014 6 0 "[ . ]" 1
85 1 9 DG H2' 1 9 DG H8 0.000 2.400 3.500 2.608 2.525 2.689 . 0 0 "[ . ]" 1
86 1 9 DG H2'' 1 9 DG H8 0.000 3.600 4.700 3.954 3.857 4.053 . 0 0 "[ . ]" 1
87 1 8 DG H2'' 1 9 DG H8 0.000 2.700 3.700 2.683 2.669 2.688 0.031 5 0 "[ . ]" 1
88 1 8 DG H2' 1 9 DG H8 0.000 3.700 4.400 3.672 3.666 3.677 0.034 4 0 "[ . ]" 1
89 1 8 DG H2' 1 8 DG H8 0.000 2.350 3.450 2.411 2.373 2.439 . 0 0 "[ . ]" 1
90 1 8 DG H2'' 1 8 DG H8 0.000 3.200 4.100 3.764 3.724 3.800 . 0 0 "[ . ]" 1
91 1 7 DG H2'' 1 8 DG H8 0.000 2.800 4.100 2.710 2.691 2.721 0.109 6 0 "[ . ]" 1
92 1 7 DG H2' 1 8 DG H8 0.000 3.300 4.400 3.971 3.902 4.016 . 0 0 "[ . ]" 1
93 1 7 DG H2' 1 7 DG H8 0.000 2.500 3.500 2.481 2.477 2.484 0.023 5 0 "[ . ]" 1
94 1 7 DG H2'' 1 7 DG H8 0.000 3.400 4.300 3.730 3.709 3.746 . 0 0 "[ . ]" 1
95 1 6 DT H2'' 1 7 DG H8 0.000 2.450 3.500 2.433 2.430 2.440 0.020 6 0 "[ . ]" 1
96 1 6 DT H2' 1 7 DG H8 0.000 3.000 4.000 2.965 2.958 2.972 0.042 4 0 "[ . ]" 1
97 1 6 DT H2' 1 6 DT H6 0.000 2.300 3.200 2.284 2.261 2.313 0.039 2 0 "[ . ]" 1
98 1 6 DT H2'' 1 6 DT H6 0.000 3.300 4.100 3.693 3.653 3.729 . 0 0 "[ . ]" 1
99 1 5 DT H2'' 1 6 DT H6 0.000 2.750 3.750 2.649 2.639 2.660 0.111 6 0 "[ . ]" 1
100 1 5 DT H2' 1 6 DT H6 0.000 3.400 4.300 4.133 4.112 4.159 . 0 0 "[ . ]" 1
101 1 5 DT H2' 1 5 DT H6 0.000 2.350 2.950 2.379 2.347 2.430 0.003 1 0 "[ . ]" 1
102 1 5 DT H2'' 1 5 DT H6 0.000 3.550 4.350 3.695 3.656 3.747 . 0 0 "[ . ]" 1
103 1 4 DT H2'' 1 5 DT H6 0.000 2.600 3.700 2.548 2.543 2.559 0.057 1 0 "[ . ]" 1
104 1 4 DT H2' 1 5 DT H6 0.000 3.550 4.550 3.670 3.581 3.731 . 0 0 "[ . ]" 1
105 1 4 DT H2' 1 4 DT H6 0.000 2.350 3.000 2.468 2.412 2.553 . 0 0 "[ . ]" 1
106 1 4 DT H2'' 1 4 DT H6 0.000 3.350 4.150 3.812 3.769 3.883 . 0 0 "[ . ]" 1
107 1 3 DA H2'' 1 4 DT H6 0.000 2.700 3.400 2.656 2.640 2.670 0.060 5 0 "[ . ]" 1
108 1 3 DA H2' 1 4 DT H6 0.000 3.100 4.100 4.000 3.974 4.037 . 0 0 "[ . ]" 1
109 1 3 DA H2' 1 3 DA H8 0.000 2.200 3.000 2.312 2.291 2.328 . 0 0 "[ . ]" 1
110 1 3 DA H2'' 1 3 DA H8 0.000 3.200 3.950 3.679 3.634 3.706 . 0 0 "[ . ]" 1
111 1 2 DC H2'' 1 3 DA H8 0.000 2.850 3.750 2.788 2.779 2.794 0.071 2 0 "[ . ]" 1
112 1 2 DC H2' 1 3 DA H8 0.000 3.250 4.450 4.364 4.285 4.440 . 0 0 "[ . ]" 1
113 1 2 DC H2' 1 2 DC H6 0.000 2.300 3.000 2.338 2.320 2.353 . 0 0 "[ . ]" 1
114 1 2 DC H2'' 1 2 DC H6 0.000 3.600 4.350 3.601 3.582 3.614 0.018 3 0 "[ . ]" 1
115 1 1 DT H2'' 1 2 DC H6 0.000 2.550 3.750 2.502 2.477 2.520 0.073 3 0 "[ . ]" 1
116 1 1 DT H2' 1 2 DC H6 0.000 3.200 4.200 3.774 3.518 3.907 . 0 0 "[ . ]" 1
117 1 1 DT H2' 1 1 DT H6 0.000 2.250 3.300 2.325 2.278 2.415 . 0 0 "[ . ]" 1
118 1 1 DT H2'' 1 1 DT H6 0.000 3.550 4.350 3.636 3.549 3.771 0.001 5 0 "[ . ]" 1
119 2 1 DC H1' 2 2 DC H5 0.000 3.600 5.600 5.271 5.147 5.324 . 0 0 "[ . ]" 1
120 2 2 DC H1' 2 3 DC H5 0.000 3.600 5.600 5.547 5.503 5.584 . 0 0 "[ . ]" 1
121 1 1 DT H1' 1 2 DC H5 0.000 3.600 5.600 4.855 4.754 5.072 . 0 0 "[ . ]" 1
122 2 9 DA H1' 2 9 DA H4' 0.000 2.750 3.500 2.729 2.724 2.743 0.026 4 0 "[ . ]" 1
123 2 8 DG H1' 2 8 DG H4' 0.000 3.000 3.500 2.946 2.913 2.956 0.087 3 0 "[ . ]" 1
124 2 7 DT H1' 2 7 DT H4' 0.000 2.650 3.100 2.789 2.740 2.824 . 0 0 "[ . ]" 1
125 2 6 DA H1' 2 6 DA H4' 0.000 3.100 3.500 3.022 3.009 3.032 0.091 5 0 "[ . ]" 1
126 2 5 DA H1' 2 5 DA H4' 0.000 2.550 2.980 3.010 3.002 3.023 0.043 5 0 "[ . ]" 1
127 2 4 DA H1' 2 4 DA H4' 0.000 2.700 3.050 3.125 3.114 3.142 0.092 4 0 "[ . ]" 1
128 2 3 DC H1' 2 3 DC H4' 0.000 3.300 3.650 3.294 3.288 3.302 0.012 1 0 "[ . ]" 1
129 2 2 DC H1' 2 2 DC H4' 0.000 3.300 3.650 3.266 3.244 3.280 0.056 4 0 "[ . ]" 1
130 2 1 DC H1' 2 1 DC H4' 0.000 3.300 3.650 3.263 3.161 3.291 0.139 4 0 "[ . ]" 1
131 1 9 DG H1' 1 9 DG H4' 0.000 2.600 3.400 2.622 2.598 2.657 0.002 2 0 "[ . ]" 1
132 1 8 DG H1' 1 8 DG H4' 0.000 2.900 3.300 2.845 2.830 2.858 0.070 2 0 "[ . ]" 1
133 1 7 DG H1' 1 7 DG H4' 0.000 2.900 3.400 2.855 2.843 2.860 0.057 2 0 "[ . ]" 1
134 1 6 DT H1' 1 6 DT H4' 0.000 2.900 3.400 2.833 2.828 2.842 0.072 6 0 "[ . ]" 1
135 1 5 DT H1' 1 5 DT H4' 0.000 2.700 3.200 2.689 2.682 2.694 0.018 1 0 "[ . ]" 1
136 1 4 DT H1' 1 4 DT H4' 0.000 2.700 3.200 2.683 2.667 2.706 0.033 6 0 "[ . ]" 1
137 1 3 DA H1' 1 3 DA H4' 0.000 3.200 3.600 3.124 3.107 3.146 0.093 3 0 "[ . ]" 1
138 1 2 DC H1' 1 2 DC H4' 0.000 2.800 3.150 2.779 2.761 2.791 0.039 3 0 "[ . ]" 1
139 1 1 DT H1' 1 1 DT H4' 0.000 3.000 3.450 2.930 2.897 2.975 0.103 5 0 "[ . ]" 1
140 2 9 DA H2'' 2 9 DA H4' 0.000 3.300 3.950 3.778 3.761 3.791 . 0 0 "[ . ]" 1
141 2 8 DG H2'' 2 8 DG H4' 0.000 3.300 3.950 3.956 3.951 3.960 0.010 2 0 "[ . ]" 1
142 2 7 DT H2'' 2 7 DT H4' 0.000 3.300 3.950 3.952 3.939 3.966 0.016 5 0 "[ . ]" 1
143 2 6 DA H2'' 2 6 DA H4' 0.000 3.300 3.950 3.975 3.972 3.978 0.028 6 0 "[ . ]" 1
144 2 5 DA H2'' 2 5 DA H4' 0.000 3.200 3.750 3.746 3.635 3.808 0.058 4 0 "[ . ]" 1
145 1 9 DG H2'' 1 9 DG H4' 0.000 3.400 3.900 3.786 3.732 3.821 . 0 0 "[ . ]" 1
146 1 8 DG H2'' 1 8 DG H4' 0.000 3.250 3.780 3.852 3.844 3.863 0.083 6 0 "[ . ]" 1
147 1 7 DG H2'' 1 7 DG H4' 0.000 3.250 3.780 3.885 3.881 3.893 0.113 5 0 "[ . ]" 1
148 1 6 DT H2'' 1 6 DT H4' 0.000 3.250 3.670 3.773 3.763 3.781 0.111 2 0 "[ . ]" 1
149 1 5 DT H2'' 1 5 DT H4' 0.000 3.200 3.870 3.882 3.879 3.885 0.015 4 0 "[ . ]" 1
150 1 4 DT H2'' 1 4 DT H4' 0.000 3.300 4.000 3.851 3.839 3.880 . 0 0 "[ . ]" 1
151 1 3 DA H2'' 1 3 DA H4' 0.000 3.300 4.100 4.023 4.004 4.039 . 0 0 "[ . ]" 1
152 1 2 DC H2'' 1 2 DC H4' 0.000 3.300 4.100 3.995 3.978 4.009 . 0 0 "[ . ]" 1
153 1 1 DT H2'' 1 1 DT H4' 0.000 3.300 4.000 4.012 4.005 4.020 0.020 1 0 "[ . ]" 1
154 2 8 DG H8 2 9 DA H8 0.000 2.900 5.400 4.615 4.500 4.760 . 0 0 "[ . ]" 1
155 2 7 DT H6 2 8 DG H8 0.000 3.000 5.400 5.302 4.933 5.406 0.006 5 0 "[ . ]" 1
156 2 6 DA H8 2 7 DT H6 0.000 3.000 5.400 5.075 4.889 5.200 . 0 0 "[ . ]" 1
157 2 5 DA H8 2 6 DA H8 0.000 3.000 5.400 5.106 4.987 5.194 . 0 0 "[ . ]" 1
158 2 4 DA H8 2 5 DA H8 0.000 3.000 5.400 4.685 4.625 4.765 . 0 0 "[ . ]" 1
159 2 3 DC H6 2 4 DA H8 0.000 3.000 5.800 4.242 4.185 4.307 . 0 0 "[ . ]" 1
160 2 2 DC H6 2 3 DC H6 0.000 3.000 5.800 4.712 4.650 4.752 . 0 0 "[ . ]" 1
161 2 1 DC H6 2 2 DC H6 0.000 3.000 5.800 4.466 4.356 4.688 . 0 0 "[ . ]" 1
162 1 8 DG H8 1 9 DG H8 0.000 2.900 5.800 4.538 4.473 4.604 . 0 0 "[ . ]" 1
163 1 7 DG H8 1 8 DG H8 0.000 3.000 5.500 4.689 4.508 4.832 . 0 0 "[ . ]" 1
164 1 6 DT H6 1 7 DG H8 0.000 3.000 5.500 4.121 3.956 4.221 . 0 0 "[ . ]" 1
165 1 5 DT H6 1 6 DT H6 0.000 3.000 5.500 5.463 5.350 5.522 0.022 6 0 "[ . ]" 1
166 1 4 DT H6 1 5 DT H6 0.000 2.900 5.200 5.009 4.865 5.185 . 0 0 "[ . ]" 1
167 1 3 DA H8 1 4 DT H6 0.000 3.000 5.800 5.001 4.898 5.145 . 0 0 "[ . ]" 1
168 1 2 DC H6 1 3 DA H8 0.000 3.000 5.800 5.393 5.178 5.578 . 0 0 "[ . ]" 1
169 1 1 DT H6 1 2 DC H6 0.000 2.900 5.800 4.721 4.659 4.774 . 0 0 "[ . ]" 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 48
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 2.526
_Distance_constraint_stats_list.Viol_max 0.028
_Distance_constraint_stats_list.Viol_rms 0.0042
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0116
_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 DT 0.000 0.000 . 0 "[ . ]"
1 2 DC 0.000 0.000 . 0 "[ . ]"
1 3 DA 0.000 0.000 . 0 "[ . ]"
1 4 DT 0.000 0.000 . 0 "[ . ]"
1 5 DT 0.000 0.000 . 0 "[ . ]"
1 6 DT 0.000 0.000 . 0 "[ . ]"
1 7 DG 0.000 0.000 . 0 "[ . ]"
1 8 DG 0.000 0.000 . 0 "[ . ]"
1 9 DG 0.000 0.000 . 0 "[ . ]"
2 1 DC 0.002 0.002 4 0 "[ . ]"
2 2 DC 0.002 0.002 4 0 "[ . ]"
2 3 DC 0.000 0.000 . 0 "[ . ]"
2 4 DA 0.074 0.017 4 0 "[ . ]"
2 5 DA 0.259 0.028 1 0 "[ . ]"
2 6 DA 0.183 0.028 1 0 "[ . ]"
2 7 DT 0.038 0.009 6 0 "[ . ]"
2 8 DG 0.062 0.012 6 0 "[ . ]"
2 9 DA 0.000 0.000 . 0 "[ . ]"
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 2 1 DC H3' 2 2 DC P 0.000 2.710 2.830 2.801 2.769 2.832 0.002 4 0 "[ . ]" 2
2 2 2 DC H3' 2 3 DC P 0.000 2.750 2.870 2.805 2.795 2.815 . 0 0 "[ . ]" 2
3 2 3 DC H3' 2 4 DA P 0.000 2.750 2.870 2.802 2.790 2.812 . 0 0 "[ . ]" 2
4 2 4 DA H3' 2 5 DA P 0.000 2.850 2.970 2.839 2.833 2.845 0.017 4 0 "[ . ]" 2
5 2 5 DA H3' 2 6 DA P 0.000 2.870 2.980 3.005 3.001 3.008 0.028 1 0 "[ . ]" 2
6 2 6 DA H3' 2 7 DT P 0.000 2.860 2.980 2.976 2.970 2.986 0.006 5 0 "[ . ]" 2
7 2 7 DT H3' 2 8 DG P 0.000 2.860 2.980 2.901 2.895 2.909 . 0 0 "[ . ]" 2
8 2 8 DG H3' 2 9 DA P 0.000 2.870 2.980 2.899 2.893 2.907 . 0 0 "[ . ]" 2
9 1 1 DT H3' 1 2 DC P 0.000 2.840 2.970 2.879 2.865 2.894 . 0 0 "[ . ]" 2
10 1 2 DC H3' 1 3 DA P 0.000 2.860 2.980 2.912 2.904 2.924 . 0 0 "[ . ]" 2
11 1 3 DA H3' 1 4 DT P 0.000 2.870 2.980 2.937 2.928 2.944 . 0 0 "[ . ]" 2
12 1 4 DT H3' 1 5 DT P 0.000 2.880 2.980 2.889 2.885 2.893 . 0 0 "[ . ]" 2
13 1 5 DT H3' 1 6 DT P 0.000 2.880 2.980 2.888 2.881 2.894 . 0 0 "[ . ]" 2
14 1 6 DT H3' 1 7 DG P 0.000 2.860 2.980 2.870 2.865 2.874 . 0 0 "[ . ]" 2
15 1 7 DG H3' 1 8 DG P 0.000 2.850 2.960 2.918 2.911 2.935 . 0 0 "[ . ]" 2
16 1 8 DG H3' 1 9 DG P 0.000 2.850 2.960 2.916 2.903 2.931 . 0 0 "[ . ]" 2
17 2 2 DC H5'' 2 2 DC P 0.000 2.900 3.050 2.951 2.935 2.968 . 0 0 "[ . ]" 2
18 2 2 DC H5' 2 2 DC P 0.000 2.800 3.000 2.863 2.853 2.872 . 0 0 "[ . ]" 2
19 2 3 DC H5'' 2 3 DC P 0.000 2.900 3.050 2.957 2.946 2.965 . 0 0 "[ . ]" 2
20 2 3 DC H5' 2 3 DC P 0.000 2.800 3.000 2.869 2.859 2.875 . 0 0 "[ . ]" 2
21 2 4 DA H5'' 2 4 DA P 0.000 2.900 3.050 2.955 2.949 2.960 . 0 0 "[ . ]" 2
22 2 4 DA H5' 2 4 DA P 0.000 2.800 3.000 2.893 2.889 2.897 . 0 0 "[ . ]" 2
23 2 5 DA H5'' 2 5 DA P 0.000 2.900 3.050 2.918 2.904 2.926 . 0 0 "[ . ]" 2
24 2 5 DA H5' 2 5 DA P 0.000 2.800 3.000 2.982 2.961 3.009 0.009 3 0 "[ . ]" 2
25 2 6 DA H5'' 2 6 DA P 0.000 2.900 3.050 2.916 2.905 2.933 . 0 0 "[ . ]" 2
26 2 6 DA H5' 2 6 DA P 0.000 2.800 3.000 2.922 2.911 2.937 . 0 0 "[ . ]" 2
27 2 7 DT H5'' 2 7 DT P 0.000 2.900 3.000 2.895 2.891 2.899 0.009 6 0 "[ . ]" 2
28 2 7 DT H5' 2 7 DT P 0.000 2.800 3.000 2.976 2.966 2.989 . 0 0 "[ . ]" 2
29 2 8 DG H5'' 2 8 DG P 0.000 2.900 3.050 2.891 2.888 2.894 0.012 6 0 "[ . ]" 2
30 2 8 DG H5' 2 8 DG P 0.000 2.800 3.000 2.954 2.936 2.972 . 0 0 "[ . ]" 2
31 2 9 DA H5'' 2 9 DA P 0.000 2.900 3.050 2.943 2.934 2.952 . 0 0 "[ . ]" 2
32 2 9 DA H5' 2 9 DA P 0.000 2.800 3.000 2.878 2.869 2.889 . 0 0 "[ . ]" 2
33 1 2 DC H5'' 1 2 DC P 0.000 2.800 3.050 2.916 2.904 2.929 . 0 0 "[ . ]" 2
34 1 2 DC H5' 1 2 DC P 0.000 2.800 3.000 2.900 2.880 2.913 . 0 0 "[ . ]" 2
35 1 3 DA H5'' 1 3 DA P 0.000 2.800 3.000 2.901 2.893 2.912 . 0 0 "[ . ]" 2
36 1 3 DA H5' 1 3 DA P 0.000 2.800 3.000 2.897 2.881 2.901 . 0 0 "[ . ]" 2
37 1 4 DT H5'' 1 4 DT P 0.000 2.850 3.050 2.938 2.931 2.942 . 0 0 "[ . ]" 2
38 1 4 DT H5' 1 4 DT P 0.000 2.800 3.000 2.884 2.873 2.895 . 0 0 "[ . ]" 2
39 1 5 DT H5'' 1 5 DT P 0.000 2.800 3.050 2.903 2.898 2.912 . 0 0 "[ . ]" 2
40 1 5 DT H5' 1 5 DT P 0.000 2.750 3.000 2.933 2.914 2.945 . 0 0 "[ . ]" 2
41 1 6 DT H5'' 1 6 DT P 0.000 2.900 3.050 2.948 2.940 2.955 . 0 0 "[ . ]" 2
42 1 6 DT H5' 1 6 DT P 0.000 2.750 3.000 2.871 2.864 2.882 . 0 0 "[ . ]" 2
43 1 7 DG H5'' 1 7 DG P 0.000 2.800 3.050 2.910 2.898 2.918 . 0 0 "[ . ]" 2
44 1 7 DG H5' 1 7 DG P 0.000 2.800 3.000 2.915 2.896 2.936 . 0 0 "[ . ]" 2
45 1 8 DG H5'' 1 8 DG P 0.000 2.800 3.050 2.917 2.912 2.922 . 0 0 "[ . ]" 2
46 1 8 DG H5' 1 8 DG P 0.000 2.800 3.000 2.901 2.894 2.908 . 0 0 "[ . ]" 2
47 1 9 DG H5'' 1 9 DG P 0.000 2.900 3.050 2.941 2.935 2.945 . 0 0 "[ . ]" 2
48 1 9 DG H5' 1 9 DG P 0.000 2.800 3.000 2.883 2.879 2.890 . 0 0 "[ . ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 51
_Distance_constraint_stats_list.Viol_count 90
_Distance_constraint_stats_list.Viol_total 30.941
_Distance_constraint_stats_list.Viol_max 0.103
_Distance_constraint_stats_list.Viol_rms 0.0236
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0124
_Distance_constraint_stats_list.Viol_average_violations_only 0.0491
_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 DT 0.607 0.103 2 0 "[ . ]"
1 2 DC 0.598 0.051 1 0 "[ . ]"
1 3 DA 0.695 0.068 6 0 "[ . ]"
1 4 DT 0.822 0.068 6 0 "[ . ]"
1 5 DT 0.594 0.067 6 0 "[ . ]"
1 6 DT 0.313 0.033 6 0 "[ . ]"
1 7 DG 0.365 0.042 6 0 "[ . ]"
1 8 DG 0.541 0.051 5 0 "[ . ]"
1 9 DG 0.290 0.051 5 0 "[ . ]"
2 1 DC 0.098 0.096 4 0 "[ . ]"
2 2 DC 0.000 0.000 . 0 "[ . ]"
2 3 DC 0.000 0.000 . 0 "[ . ]"
2 4 DA 0.000 0.000 . 0 "[ . ]"
2 5 DA 0.535 0.083 6 0 "[ . ]"
2 6 DA 1.087 0.083 6 0 "[ . ]"
2 7 DT 0.906 0.081 1 0 "[ . ]"
2 8 DG 0.683 0.057 5 0 "[ . ]"
2 9 DA 0.329 0.048 6 0 "[ . ]"
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 2 1 DC H5' 2 1 DC H6 0.000 3.800 5.900 3.875 3.704 3.987 0.096 4 0 "[ . ]" 3
2 2 2 DC H5' 2 2 DC H6 0.000 3.800 5.900 4.010 3.915 4.124 . 0 0 "[ . ]" 3
3 2 3 DC H5' 2 3 DC H6 0.000 3.800 5.900 3.926 3.893 3.959 . 0 0 "[ . ]" 3
4 2 4 DA H5' 2 4 DA H8 0.000 3.800 5.900 4.251 4.187 4.297 . 0 0 "[ . ]" 3
5 2 5 DA H5' 2 5 DA H8 0.000 3.800 5.900 4.358 4.283 4.411 . 0 0 "[ . ]" 3
6 2 6 DA H5' 2 6 DA H8 0.000 3.700 5.900 4.764 4.738 4.808 . 0 0 "[ . ]" 3
7 2 7 DT H5' 2 7 DT H6 0.000 3.700 5.900 4.634 4.562 4.736 . 0 0 "[ . ]" 3
8 2 8 DG H5' 2 8 DG H8 0.000 3.700 5.900 4.878 4.830 5.013 . 0 0 "[ . ]" 3
9 2 9 DA H5' 2 9 DA H8 0.000 3.700 5.900 4.911 4.867 4.968 . 0 0 "[ . ]" 3
10 1 1 DT H5' 1 1 DT H6 0.000 3.800 5.800 4.356 3.742 5.292 0.058 6 0 "[ . ]" 3
11 1 2 DC H5' 1 2 DC H6 0.000 3.700 5.800 4.652 4.598 4.762 . 0 0 "[ . ]" 3
12 1 3 DA H5' 1 3 DA H8 0.000 3.700 5.800 4.598 4.493 4.703 . 0 0 "[ . ]" 3
13 1 4 DT H5' 1 4 DT H6 0.000 3.700 5.800 4.674 4.609 4.709 . 0 0 "[ . ]" 3
14 1 5 DT H5' 1 5 DT H6 0.000 3.700 5.800 4.652 4.596 4.715 . 0 0 "[ . ]" 3
15 1 6 DT H5' 1 6 DT H6 0.000 3.700 5.800 4.555 4.537 4.576 . 0 0 "[ . ]" 3
16 1 7 DG H5' 1 7 DG H8 0.000 3.700 5.800 4.866 4.820 4.920 . 0 0 "[ . ]" 3
17 1 8 DG H5' 1 8 DG H8 0.000 3.700 5.800 4.834 4.797 4.878 . 0 0 "[ . ]" 3
18 1 9 DG H5' 1 9 DG H8 0.000 3.700 5.800 5.035 5.007 5.069 . 0 0 "[ . ]" 3
19 2 1 DC H5'' 2 1 DC H6 0.000 3.850 5.800 4.150 3.848 4.237 0.002 4 0 "[ . ]" 3
20 2 2 DC H5'' 2 2 DC H6 0.000 3.850 5.800 4.353 4.337 4.400 . 0 0 "[ . ]" 3
21 2 3 DC H5'' 2 3 DC H6 0.000 3.850 5.800 4.228 4.190 4.262 . 0 0 "[ . ]" 3
22 2 4 DA H5'' 2 4 DA H8 0.000 3.850 5.800 4.699 4.647 4.736 . 0 0 "[ . ]" 3
23 2 5 DA H5'' 2 5 DA H8 0.000 3.850 5.800 4.788 4.744 4.832 . 0 0 "[ . ]" 3
24 2 6 DA H5'' 2 6 DA H8 0.000 3.850 5.800 5.194 5.136 5.267 . 0 0 "[ . ]" 3
25 2 7 DT H5'' 2 7 DT H6 0.000 3.850 5.800 5.041 4.954 5.134 . 0 0 "[ . ]" 3
26 2 8 DG H5'' 2 8 DG H8 0.000 3.850 5.800 5.314 5.251 5.470 . 0 0 "[ . ]" 3
27 2 9 DA H5'' 2 9 DA H8 0.000 3.850 5.800 5.351 5.296 5.410 . 0 0 "[ . ]" 3
28 1 1 DT H5'' 1 1 DT H6 0.000 3.850 5.800 4.397 3.747 4.831 0.103 2 0 "[ . ]" 3
29 1 3 DA H5'' 1 3 DA H8 0.000 3.850 5.800 4.985 4.845 5.106 . 0 0 "[ . ]" 3
30 1 4 DT H5'' 1 4 DT H6 0.000 3.850 5.800 5.073 4.991 5.133 . 0 0 "[ . ]" 3
31 1 5 DT H5'' 1 5 DT H6 0.000 3.850 5.800 5.196 5.149 5.245 . 0 0 "[ . ]" 3
32 1 6 DT H5'' 1 6 DT H6 0.000 3.850 5.800 4.896 4.861 4.949 . 0 0 "[ . ]" 3
33 1 7 DG H5'' 1 7 DG H8 0.000 3.850 5.800 5.552 5.525 5.609 . 0 0 "[ . ]" 3
34 1 8 DG H5'' 1 8 DG H8 0.000 3.850 5.800 5.312 5.273 5.366 . 0 0 "[ . ]" 3
35 1 9 DG H5'' 1 9 DG H8 0.000 3.850 5.800 5.536 5.505 5.565 . 0 0 "[ . ]" 3
36 2 1 DC H1' 2 2 DC H5' 0.000 3.800 5.800 4.764 4.728 4.824 . 0 0 "[ . ]" 3
37 2 2 DC H1' 2 3 DC H5' 0.000 3.800 5.800 4.864 4.855 4.876 . 0 0 "[ . ]" 3
38 2 3 DC H1' 2 4 DA H5' 0.000 3.800 5.800 4.773 4.719 4.896 . 0 0 "[ . ]" 3
39 2 4 DA H1' 2 5 DA H5' 0.000 3.800 5.800 4.615 4.590 4.632 . 0 0 "[ . ]" 3
40 2 5 DA H1' 2 6 DA H5' 0.000 3.550 5.800 3.474 3.467 3.479 0.083 6 0 "[ . ]" 3
41 2 6 DA H1' 2 7 DT H5' 0.000 3.550 5.800 3.471 3.469 3.474 0.081 1 0 "[ . ]" 3
42 2 7 DT H1' 2 8 DG H5' 0.000 3.550 5.800 3.499 3.493 3.503 0.057 5 0 "[ . ]" 3
43 2 8 DG H1' 2 9 DA H5' 0.000 3.550 5.800 3.503 3.502 3.506 0.048 6 0 "[ . ]" 3
44 1 1 DT H1' 1 2 DC H5' 0.000 3.550 5.800 3.503 3.499 3.507 0.051 1 0 "[ . ]" 3
45 1 2 DC H1' 1 3 DA H5' 0.000 3.550 5.800 3.512 3.507 3.521 0.043 3 0 "[ . ]" 3
46 1 3 DA H1' 1 4 DT H5' 0.000 3.550 5.800 3.489 3.482 3.498 0.068 6 0 "[ . ]" 3
47 1 4 DT H1' 1 5 DT H5' 0.000 3.550 5.800 3.494 3.483 3.501 0.067 6 0 "[ . ]" 3
48 1 5 DT H1' 1 6 DT H5' 0.000 3.550 5.800 3.522 3.517 3.528 0.033 6 0 "[ . ]" 3
49 1 6 DT H1' 1 7 DG H5' 0.000 3.550 5.800 3.534 3.528 3.539 0.022 6 0 "[ . ]" 3
50 1 7 DG H1' 1 8 DG H5' 0.000 3.550 5.800 3.514 3.508 3.522 0.042 6 0 "[ . ]" 3
51 1 8 DG H1' 1 9 DG H5' 0.000 3.550 5.800 3.509 3.499 3.520 0.051 5 0 "[ . ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 44
_Distance_constraint_stats_list.Viol_count 47
_Distance_constraint_stats_list.Viol_total 5.191
_Distance_constraint_stats_list.Viol_max 0.045
_Distance_constraint_stats_list.Viol_rms 0.0073
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0158
_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 DT 0.004 0.004 5 0 "[ . ]"
1 2 DC 0.270 0.045 5 0 "[ . ]"
1 3 DA 0.016 0.007 5 0 "[ . ]"
1 4 DT 0.081 0.028 6 0 "[ . ]"
1 5 DT 0.080 0.014 6 0 "[ . ]"
1 6 DT 0.000 0.000 . 0 "[ . ]"
1 7 DG 0.097 0.016 6 0 "[ . ]"
1 8 DG 0.062 0.018 4 0 "[ . ]"
1 9 DG 0.132 0.022 3 0 "[ . ]"
2 1 DC 0.132 0.022 3 0 "[ . ]"
2 2 DC 0.062 0.018 4 0 "[ . ]"
2 3 DC 0.097 0.016 6 0 "[ . ]"
2 4 DA 0.000 0.000 . 0 "[ . ]"
2 5 DA 0.080 0.014 6 0 "[ . ]"
2 6 DA 0.081 0.028 6 0 "[ . ]"
2 7 DT 0.016 0.007 5 0 "[ . ]"
2 8 DG 0.270 0.045 5 0 "[ . ]"
2 9 DA 0.004 0.004 5 0 "[ . ]"
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 9 DG H1 2 1 DC N3 . . 1.950 1.969 1.965 1.972 0.022 3 0 "[ . ]" 4
2 1 9 DG H21 2 1 DC O2 . . 2.000 1.940 1.921 1.947 . 0 0 "[ . ]" 4
3 1 9 DG O6 2 1 DC H41 . . 2.000 1.951 1.937 1.965 . 0 0 "[ . ]" 4
4 1 8 DG H1 2 2 DC N3 . . 1.950 1.959 1.950 1.968 0.018 4 0 "[ . ]" 4
5 1 8 DG H21 2 2 DC O2 . . 2.000 1.957 1.928 1.980 . 0 0 "[ . ]" 4
6 1 8 DG O6 2 2 DC H41 . . 2.000 1.917 1.904 1.932 . 0 0 "[ . ]" 4
7 1 7 DG H1 2 3 DC N3 . . 1.950 1.964 1.959 1.966 0.016 6 0 "[ . ]" 4
8 1 7 DG H21 2 3 DC O2 . . 2.000 1.910 1.895 1.926 . 0 0 "[ . ]" 4
9 1 7 DG O6 2 3 DC H41 . . 2.000 1.960 1.943 1.975 . 0 0 "[ . ]" 4
10 1 6 DT H3 2 4 DA N1 . . 1.950 1.902 1.891 1.910 . 0 0 "[ . ]" 4
11 1 6 DT O4 2 4 DA H61 . . 2.050 1.995 1.988 1.999 . 0 0 "[ . ]" 4
12 1 5 DT H3 2 5 DA N1 . . 1.950 1.948 1.933 1.961 0.011 6 0 "[ . ]" 4
13 1 5 DT O4 2 5 DA H61 . . 2.050 2.058 2.047 2.064 0.014 6 0 "[ . ]" 4
14 1 4 DT H3 2 6 DA N1 . . 1.950 1.961 1.946 1.978 0.028 6 0 "[ . ]" 4
15 1 4 DT O4 2 6 DA H61 . . 2.050 1.949 1.927 1.970 . 0 0 "[ . ]" 4
16 1 3 DA N1 2 7 DT H3 . . 1.950 1.935 1.925 1.945 . 0 0 "[ . ]" 4
17 1 3 DA H61 2 7 DT O4 . . 2.050 2.048 2.037 2.057 0.007 5 0 "[ . ]" 4
18 1 2 DC N3 2 8 DG H1 . . 1.950 1.989 1.982 1.995 0.045 5 0 "[ . ]" 4
19 1 2 DC O2 2 8 DG H21 . . 2.000 1.935 1.927 1.943 . 0 0 "[ . ]" 4
20 1 2 DC H41 2 8 DG O6 . . 2.000 1.972 1.965 1.991 . 0 0 "[ . ]" 4
21 1 1 DT H3 2 9 DA N1 . . 1.950 1.946 1.935 1.954 0.004 5 0 "[ . ]" 4
22 1 1 DT O4 2 9 DA H61 . . 2.050 1.988 1.973 2.012 . 0 0 "[ . ]" 4
23 1 1 DT O4 2 9 DA N6 . 2.800 3.300 2.968 2.942 2.982 . 0 0 "[ . ]" 4
24 1 1 DT N3 2 9 DA N1 . 2.800 3.300 2.933 2.919 2.940 . 0 0 "[ . ]" 4
25 1 2 DC N4 2 8 DG O6 . 2.800 3.300 2.918 2.910 2.937 . 0 0 "[ . ]" 4
26 1 2 DC N3 2 8 DG N1 . 2.800 3.300 2.942 2.937 2.948 . 0 0 "[ . ]" 4
27 1 2 DC O2 2 8 DG N2 . 2.800 3.300 2.885 2.882 2.891 . 0 0 "[ . ]" 4
28 1 3 DA N6 2 7 DT O4 . 2.800 3.300 3.016 3.011 3.023 . 0 0 "[ . ]" 4
29 1 3 DA N1 2 7 DT N3 . 2.800 3.300 2.907 2.897 2.918 . 0 0 "[ . ]" 4
30 1 4 DT O4 2 6 DA N6 . 2.800 3.300 2.942 2.923 2.965 . 0 0 "[ . ]" 4
31 1 4 DT N3 2 6 DA N1 . 2.800 3.300 2.957 2.946 2.970 . 0 0 "[ . ]" 4
32 1 5 DT O4 2 5 DA N6 . 2.800 3.300 3.033 3.013 3.042 . 0 0 "[ . ]" 4
33 1 5 DT N3 2 5 DA N1 . 2.800 3.300 2.935 2.927 2.942 . 0 0 "[ . ]" 4
34 1 6 DT O4 2 4 DA N6 . 2.800 3.300 2.994 2.987 3.002 . 0 0 "[ . ]" 4
35 1 6 DT N3 2 4 DA N1 . 2.800 3.300 2.848 2.835 2.861 . 0 0 "[ . ]" 4
36 1 7 DG O6 2 3 DC N4 . 2.800 3.300 2.965 2.947 2.980 . 0 0 "[ . ]" 4
37 1 7 DG N1 2 3 DC N3 . 2.800 3.300 2.976 2.972 2.979 . 0 0 "[ . ]" 4
38 1 7 DG N2 2 3 DC O2 . 2.800 3.300 2.913 2.897 2.926 . 0 0 "[ . ]" 4
39 1 8 DG O6 2 2 DC N4 . 2.800 3.300 2.897 2.880 2.915 . 0 0 "[ . ]" 4
40 1 8 DG N1 2 2 DC N3 . 2.800 3.300 2.959 2.948 2.972 . 0 0 "[ . ]" 4
41 1 8 DG N2 2 2 DC O2 . 2.800 3.300 2.945 2.915 2.963 . 0 0 "[ . ]" 4
42 1 9 DG O6 2 1 DC N4 . 2.800 3.300 2.942 2.935 2.948 . 0 0 "[ . ]" 4
43 1 9 DG N1 2 1 DC N3 . 2.800 3.300 2.968 2.961 2.976 . 0 0 "[ . ]" 4
44 1 9 DG N2 2 1 DC O2 . 2.800 3.300 2.934 2.918 2.955 . 0 0 "[ . ]" 4
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