NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
652140 |
7cls   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7cls
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 14
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 1.273
_Distance_constraint_stats_list.Viol_max 0.054
_Distance_constraint_stats_list.Viol_rms 0.0055
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0255
_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 4 DG 0.000 0.000 . 0 "[ . 1]"
1 5 DA 0.127 0.054 10 0 "[ . 1]"
1 20 DG 0.127 0.054 10 0 "[ . 1]"
1 31 DG 0.000 0.000 . 0 "[ . 1]"
1 33 DT 0.000 0.000 . 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 31 DG H2'' 1 33 DT C7 8.000 4.200 80.000 6.624 5.867 7.974 . 0 0 "[ . 1]" 1
2 1 5 DA H8 1 20 DG H2' 8.000 4.200 80.000 7.368 6.862 10.068 . 0 0 "[ . 1]" 1
3 1 5 DA H8 1 20 DG H2'' 8.000 4.200 80.000 6.747 6.038 9.315 . 0 0 "[ . 1]" 1
4 1 4 DG H1' 1 5 DA H8 8.000 4.200 80.000 7.789 6.920 8.863 . 0 0 "[ . 1]" 1
5 1 4 DG H2' 1 5 DA H8 8.000 4.200 80.000 7.607 6.352 8.776 . 0 0 "[ . 1]" 1
6 1 4 DG H2'' 1 5 DA H8 8.000 4.200 80.000 6.270 5.417 7.287 . 0 0 "[ . 1]" 1
7 1 5 DA H2' 1 20 DG H1' 8.000 4.200 80.000 5.271 4.180 7.170 0.020 3 0 "[ . 1]" 1
8 1 5 DA H2'' 1 20 DG H1' 8.000 4.200 80.000 6.537 5.848 8.102 . 0 0 "[ . 1]" 1
9 1 5 DA H4' 1 20 DG H1' 8.000 4.200 80.000 6.260 4.596 8.032 . 0 0 "[ . 1]" 1
10 1 5 DA H8 1 20 DG H1' 8.000 4.200 80.000 4.583 4.146 7.290 0.054 10 0 "[ . 1]" 1
11 1 5 DA H8 1 33 DT H4' 8.000 4.200 80.000 8.939 5.320 12.449 . 0 0 "[ . 1]" 1
12 1 4 DG H2' 1 5 DA H1' 8.000 4.200 80.000 8.603 7.719 9.675 . 0 0 "[ . 1]" 1
13 1 4 DG H2'' 1 5 DA H1' 8.000 4.200 80.000 7.308 6.811 8.240 . 0 0 "[ . 1]" 1
14 1 5 DA H8 1 20 DG H4' 8.000 4.200 80.000 5.753 4.278 9.696 . 0 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 72
_Distance_constraint_stats_list.Viol_count 133
_Distance_constraint_stats_list.Viol_total 20.219
_Distance_constraint_stats_list.Viol_max 0.064
_Distance_constraint_stats_list.Viol_rms 0.0079
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0152
_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 3 DG 0.274 0.058 10 0 "[ . 1]"
1 4 DG 0.346 0.049 1 0 "[ . 1]"
1 6 DT 0.180 0.064 9 0 "[ . 1]"
1 7 DC 0.116 0.021 4 0 "[ . 1]"
1 8 DT 0.074 0.023 9 0 "[ . 1]"
1 9 DG 0.107 0.033 4 0 "[ . 1]"
1 10 DA 0.084 0.035 1 0 "[ . 1]"
1 14 DT 0.084 0.035 1 0 "[ . 1]"
1 15 DC 0.107 0.033 4 0 "[ . 1]"
1 16 DA 0.074 0.023 9 0 "[ . 1]"
1 17 DG 0.116 0.021 4 0 "[ . 1]"
1 18 DA 0.180 0.064 9 0 "[ . 1]"
1 20 DG 0.352 0.039 2 0 "[ . 1]"
1 22 DG 0.299 0.058 10 0 "[ . 1]"
1 23 DG 0.081 0.026 10 0 "[ . 1]"
1 24 DG 0.259 0.039 2 0 "[ . 1]"
1 26 DG 0.124 0.019 6 0 "[ . 1]"
1 27 DG 0.191 0.031 2 0 "[ . 1]"
1 28 DG 0.173 0.028 1 0 "[ . 1]"
1 30 DG 0.099 0.027 5 0 "[ . 1]"
1 31 DG 0.455 0.049 1 0 "[ . 1]"
1 32 DG 0.266 0.029 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 6 DT H3 1 18 DA N1 2.000 . 2.200 2.107 1.858 2.264 0.064 9 0 "[ . 1]" 2
2 1 6 DT N3 1 18 DA N1 2.900 2.600 3.200 2.917 2.610 3.060 . 0 0 "[ . 1]" 2
3 1 6 DT O4 1 18 DA H61 2.000 . 2.200 1.942 1.791 2.202 0.009 3 0 "[ . 1]" 2
4 1 6 DT O4 1 18 DA N6 2.900 2.600 3.200 2.732 2.556 2.961 0.044 9 0 "[ . 1]" 2
5 1 7 DC O2 1 17 DG H21 2.000 . 2.200 1.896 1.781 2.078 0.019 2 0 "[ . 1]" 2
6 1 7 DC O2 1 17 DG N2 2.900 2.600 3.200 2.869 2.721 3.056 . 0 0 "[ . 1]" 2
7 1 7 DC N3 1 17 DG H1 2.000 . 2.200 1.894 1.790 2.112 0.010 8 0 "[ . 1]" 2
8 1 7 DC N3 1 17 DG N1 2.900 2.600 3.200 2.874 2.710 3.101 . 0 0 "[ . 1]" 2
9 1 7 DC H41 1 17 DG O6 2.000 . 2.200 1.860 1.779 2.079 0.021 4 0 "[ . 1]" 2
10 1 7 DC N4 1 17 DG O6 2.900 2.600 3.200 2.782 2.582 3.057 0.018 8 0 "[ . 1]" 2
11 1 8 DT H3 1 16 DA N1 2.000 . 2.200 1.904 1.777 2.097 0.023 9 0 "[ . 1]" 2
12 1 8 DT N3 1 16 DA N1 2.900 2.600 3.200 2.857 2.752 2.987 . 0 0 "[ . 1]" 2
13 1 8 DT O4 1 16 DA H61 2.000 . 2.200 1.889 1.789 2.161 0.011 6 0 "[ . 1]" 2
14 1 8 DT O4 1 16 DA N6 2.900 2.600 3.200 2.803 2.592 3.032 0.008 7 0 "[ . 1]" 2
15 1 9 DG H21 1 15 DC O2 2.000 . 2.200 1.888 1.767 2.060 0.033 4 0 "[ . 1]" 2
16 1 9 DG N2 1 15 DC O2 2.900 2.600 3.200 2.846 2.676 3.036 . 0 0 "[ . 1]" 2
17 1 9 DG H1 1 15 DC N3 2.000 . 2.200 1.900 1.787 2.092 0.013 3 0 "[ . 1]" 2
18 1 9 DG N1 1 15 DC N3 2.900 2.600 3.200 2.859 2.677 3.054 . 0 0 "[ . 1]" 2
19 1 9 DG O6 1 15 DC H41 2.000 . 2.200 1.873 1.786 2.058 0.014 6 0 "[ . 1]" 2
20 1 9 DG O6 1 15 DC N4 2.900 2.600 3.200 2.775 2.599 3.010 0.001 9 0 "[ . 1]" 2
21 1 10 DA N1 1 14 DT H3 2.000 . 2.200 1.930 1.765 2.160 0.035 1 0 "[ . 1]" 2
22 1 10 DA N1 1 14 DT N3 2.900 2.600 3.200 2.857 2.749 3.002 . 0 0 "[ . 1]" 2
23 1 10 DA H61 1 14 DT O4 2.000 . 2.200 2.050 1.866 2.218 0.018 9 0 "[ . 1]" 2
24 1 10 DA N6 1 14 DT O4 2.900 2.600 3.200 2.874 2.648 3.072 . 0 0 "[ . 1]" 2
25 1 3 DG H21 1 22 DG N7 2.000 . 2.200 2.075 1.784 2.258 0.058 10 0 "[ . 1]" 2
26 1 3 DG N2 1 22 DG N7 2.900 2.600 3.200 3.052 2.760 3.233 0.033 10 0 "[ . 1]" 2
27 1 3 DG H1 1 22 DG O6 2.000 . 2.200 2.072 1.761 2.218 0.039 10 0 "[ . 1]" 2
28 1 3 DG N1 1 22 DG O6 2.900 2.600 3.200 3.016 2.747 3.175 . 0 0 "[ . 1]" 2
29 1 22 DG H21 1 26 DG N7 2.000 . 2.200 2.065 1.916 2.205 0.005 1 0 "[ . 1]" 2
30 1 22 DG N2 1 26 DG N7 2.900 2.600 3.200 3.043 2.910 3.190 . 0 0 "[ . 1]" 2
31 1 22 DG H1 1 26 DG O6 2.000 . 2.200 2.184 2.101 2.219 0.019 6 0 "[ . 1]" 2
32 1 22 DG N1 1 26 DG O6 2.900 2.600 3.200 3.159 3.078 3.210 0.010 10 0 "[ . 1]" 2
33 1 26 DG H21 1 30 DG N7 2.000 . 2.200 1.967 1.783 2.173 0.017 7 0 "[ . 1]" 2
34 1 26 DG N2 1 30 DG N7 2.900 2.600 3.200 2.967 2.763 3.176 . 0 0 "[ . 1]" 2
35 1 26 DG H1 1 30 DG O6 2.000 . 2.200 2.008 1.786 2.180 0.014 7 0 "[ . 1]" 2
36 1 26 DG N1 1 30 DG O6 2.900 2.600 3.200 2.932 2.762 3.100 . 0 0 "[ . 1]" 2
37 1 3 DG N7 1 30 DG H21 2.000 . 2.200 2.026 1.877 2.227 0.027 5 0 "[ . 1]" 2
38 1 3 DG N7 1 30 DG N2 2.900 2.600 3.200 2.970 2.777 3.182 . 0 0 "[ . 1]" 2
39 1 3 DG O6 1 30 DG H1 2.000 . 2.200 2.040 1.817 2.220 0.020 7 0 "[ . 1]" 2
40 1 3 DG O6 1 30 DG N1 2.900 2.600 3.200 3.014 2.811 3.115 . 0 0 "[ . 1]" 2
41 1 4 DG H21 1 23 DG N7 2.000 . 2.200 2.006 1.774 2.160 0.026 10 0 "[ . 1]" 2
42 1 4 DG N2 1 23 DG N7 2.900 2.600 3.200 2.995 2.765 3.149 . 0 0 "[ . 1]" 2
43 1 4 DG H1 1 23 DG O6 2.000 . 2.200 2.043 1.912 2.217 0.017 9 0 "[ . 1]" 2
44 1 4 DG N1 1 23 DG O6 2.900 2.600 3.200 2.929 2.839 3.037 . 0 0 "[ . 1]" 2
45 1 23 DG H21 1 27 DG N7 2.000 . 2.200 1.937 1.790 2.129 0.010 8 0 "[ . 1]" 2
46 1 23 DG N2 1 27 DG N7 2.900 2.600 3.200 2.912 2.752 3.111 . 0 0 "[ . 1]" 2
47 1 23 DG H1 1 27 DG O6 2.000 . 2.200 2.005 1.813 2.210 0.010 6 0 "[ . 1]" 2
48 1 23 DG N1 1 27 DG O6 2.900 2.600 3.200 2.963 2.793 3.115 . 0 0 "[ . 1]" 2
49 1 27 DG H21 1 31 DG N7 2.000 . 2.200 2.004 1.778 2.212 0.022 1 0 "[ . 1]" 2
50 1 27 DG N2 1 31 DG N7 2.900 2.600 3.200 2.999 2.770 3.190 . 0 0 "[ . 1]" 2
51 1 27 DG H1 1 31 DG O6 2.000 . 2.200 2.154 1.838 2.231 0.031 2 0 "[ . 1]" 2
52 1 27 DG N1 1 31 DG O6 2.900 2.600 3.200 3.080 2.655 3.210 0.010 6 0 "[ . 1]" 2
53 1 4 DG N7 1 31 DG H21 2.000 . 2.200 1.801 1.751 1.997 0.049 1 0 "[ . 1]" 2
54 1 4 DG N7 1 31 DG N2 2.900 2.600 3.200 2.777 2.631 2.985 . 0 0 "[ . 1]" 2
55 1 4 DG O6 1 31 DG H1 2.000 . 2.200 2.129 1.986 2.244 0.044 10 0 "[ . 1]" 2
56 1 4 DG O6 1 31 DG N1 2.900 2.600 3.200 3.055 2.920 3.170 . 0 0 "[ . 1]" 2
57 1 20 DG H21 1 24 DG N7 2.000 . 2.200 1.810 1.761 1.949 0.039 2 0 "[ . 1]" 2
58 1 20 DG N2 1 24 DG N7 2.900 2.600 3.200 2.804 2.727 2.959 . 0 0 "[ . 1]" 2
59 1 20 DG H1 1 24 DG O6 2.000 . 2.200 2.125 1.990 2.235 0.035 3 0 "[ . 1]" 2
60 1 20 DG N1 1 24 DG O6 2.900 2.600 3.200 3.034 2.958 3.160 . 0 0 "[ . 1]" 2
61 1 24 DG H21 1 28 DG N7 2.000 . 2.200 1.852 1.772 1.970 0.028 1 0 "[ . 1]" 2
62 1 24 DG N2 1 28 DG N7 2.900 2.600 3.200 2.843 2.737 2.979 . 0 0 "[ . 1]" 2
63 1 24 DG H1 1 28 DG O6 2.000 . 2.200 1.997 1.821 2.185 . 0 0 "[ . 1]" 2
64 1 24 DG N1 1 28 DG O6 2.900 2.600 3.200 2.930 2.810 3.057 . 0 0 "[ . 1]" 2
65 1 28 DG H21 1 32 DG N7 2.000 . 2.200 1.811 1.780 1.982 0.020 3 0 "[ . 1]" 2
66 1 28 DG N2 1 32 DG N7 2.900 2.600 3.200 2.801 2.744 2.983 . 0 0 "[ . 1]" 2
67 1 28 DG H1 1 32 DG O6 2.000 . 2.200 2.126 1.879 2.219 0.019 3 0 "[ . 1]" 2
68 1 28 DG N1 1 32 DG O6 2.900 2.600 3.200 2.989 2.764 3.171 . 0 0 "[ . 1]" 2
69 1 20 DG N7 1 32 DG H21 2.000 . 2.200 1.910 1.776 2.229 0.029 1 0 "[ . 1]" 2
70 1 20 DG N7 1 32 DG N2 2.900 2.600 3.200 2.881 2.746 3.205 0.005 1 0 "[ . 1]" 2
71 1 20 DG O6 1 32 DG H1 2.000 . 2.200 1.893 1.780 2.108 0.020 10 0 "[ . 1]" 2
72 1 20 DG O6 1 32 DG N1 2.900 2.600 3.200 2.817 2.649 2.985 . 0 0 "[ . 1]" 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 72
_Distance_constraint_stats_list.Viol_count 67
_Distance_constraint_stats_list.Viol_total 32.590
_Distance_constraint_stats_list.Viol_max 0.119
_Distance_constraint_stats_list.Viol_rms 0.0162
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0486
_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 0.748 0.119 8 0 "[ . 1]"
1 2 DT 0.426 0.073 5 0 "[ . 1]"
1 3 DG 0.425 0.080 3 0 "[ . 1]"
1 4 DG 0.000 0.000 . 0 "[ . 1]"
1 7 DC 0.587 0.051 6 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DG 0.235 0.064 1 0 "[ . 1]"
1 10 DA 0.808 0.115 8 0 "[ . 1]"
1 14 DT 0.669 0.115 8 0 "[ . 1]"
1 15 DC 0.528 0.051 6 0 "[ . 1]"
1 16 DA 0.069 0.047 5 0 "[ . 1]"
1 17 DG 0.109 0.038 9 0 "[ . 1]"
1 18 DA 0.023 0.019 1 0 "[ . 1]"
1 19 DT 0.043 0.043 2 0 "[ . 1]"
1 20 DG 0.000 0.000 . 0 "[ . 1]"
1 22 DG 0.323 0.119 8 0 "[ . 1]"
1 23 DG 0.000 0.000 . 0 "[ . 1]"
1 24 DG 0.000 0.000 . 0 "[ . 1]"
1 26 DG 0.298 0.067 10 0 "[ . 1]"
1 27 DG 0.027 0.027 7 0 "[ . 1]"
1 28 DG 0.043 0.043 2 0 "[ . 1]"
1 30 DG 0.128 0.073 5 0 "[ . 1]"
1 31 DG 0.027 0.027 7 0 "[ . 1]"
1 32 DG 0.000 0.000 . 0 "[ . 1]"
1 33 DT 0.000 0.000 . 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 8 DT H3 1 16 DA H2 2.500 . 3.200 2.707 2.200 3.043 . 0 0 "[ . 1]" 3
2 1 10 DA H2 1 14 DT H3 3.200 2.400 4.000 2.382 2.285 2.858 0.115 8 0 "[ . 1]" 3
3 1 9 DG H1 1 15 DC H42 3.200 2.400 4.000 3.736 3.447 4.026 0.026 4 0 "[ . 1]" 3
4 1 9 DG H1 1 15 DC H41 2.500 . 3.200 2.274 1.883 2.672 . 0 0 "[ . 1]" 3
5 1 7 DC H42 1 17 DG H1 3.200 2.400 4.000 3.905 3.648 4.010 0.010 10 0 "[ . 1]" 3
6 1 7 DC H41 1 17 DG H1 3.200 2.400 4.000 2.466 2.362 2.589 0.038 9 0 "[ . 1]" 3
7 1 9 DG H1 1 16 DA H2 4.200 3.000 5.400 5.126 4.662 5.447 0.047 5 0 "[ . 1]" 3
8 1 9 DG H1 1 10 DA H2 4.200 3.000 5.400 5.110 4.560 5.464 0.064 1 0 "[ . 1]" 3
9 1 16 DA H2 1 17 DG H1 6.000 4.200 7.800 5.858 5.520 6.278 . 0 0 "[ . 1]" 3
10 1 17 DG H1 1 18 DA H2 4.200 3.000 5.400 5.065 4.590 5.419 0.019 1 0 "[ . 1]" 3
11 1 14 DT H3 1 15 DC H42 5.000 3.600 6.400 4.952 4.632 5.562 . 0 0 "[ . 1]" 3
12 1 14 DT H3 1 15 DC H41 6.000 4.200 7.800 4.771 4.366 5.312 . 0 0 "[ . 1]" 3
13 1 8 DT H3 1 15 DC H41 6.000 4.200 7.800 6.390 5.586 6.945 . 0 0 "[ . 1]" 3
14 1 9 DG H1 1 15 DC H5 5.000 3.600 6.400 4.802 4.622 4.907 . 0 0 "[ . 1]" 3
15 1 7 DC H5 1 17 DG H1 6.000 4.200 7.800 4.898 4.533 5.082 . 0 0 "[ . 1]" 3
16 1 15 DC H41 1 15 DC H5 4.200 3.000 5.400 3.671 3.670 3.673 . 0 0 "[ . 1]" 3
17 1 7 DC H41 1 7 DC H5 4.200 3.000 5.400 3.671 3.670 3.673 . 0 0 "[ . 1]" 3
18 1 15 DC H41 1 15 DC H42 2.500 . 3.200 1.750 1.749 1.751 0.051 6 0 "[ . 1]" 3
19 1 7 DC H41 1 7 DC H42 2.500 . 3.200 1.750 1.749 1.751 0.051 6 0 "[ . 1]" 3
20 1 15 DC H42 1 15 DC H5 3.150 . 4.500 2.408 2.407 2.409 . 0 0 "[ . 1]" 3
21 1 7 DC H42 1 7 DC H5 3.150 . 4.500 2.408 2.405 2.409 . 0 0 "[ . 1]" 3
22 1 7 DC H42 1 7 DC H6 6.000 4.200 7.800 4.634 4.631 4.637 . 0 0 "[ . 1]" 3
23 1 15 DC H42 1 15 DC H6 6.000 4.200 7.800 4.636 4.635 4.636 . 0 0 "[ . 1]" 3
24 1 15 DC H41 1 15 DC H6 6.000 4.200 7.800 5.378 5.376 5.379 . 0 0 "[ . 1]" 3
25 1 8 DT H3 1 17 DG H1 5.000 3.600 6.400 4.246 3.885 4.861 . 0 0 "[ . 1]" 3
26 1 8 DT H3 1 9 DG H1 5.000 3.600 6.400 5.608 5.121 6.082 . 0 0 "[ . 1]" 3
27 1 9 DG H1 1 14 DT H3 5.000 3.600 6.400 5.358 4.987 6.132 . 0 0 "[ . 1]" 3
28 1 3 DG H1 1 22 DG H8 5.000 3.600 6.400 4.962 4.461 5.398 . 0 0 "[ . 1]" 3
29 1 26 DG H1 1 30 DG H8 5.000 3.600 6.400 4.795 4.551 5.194 . 0 0 "[ . 1]" 3
30 1 22 DG H1 1 26 DG H8 5.000 3.600 6.400 5.108 4.739 5.739 . 0 0 "[ . 1]" 3
31 1 3 DG H8 1 30 DG H1 5.000 3.600 6.400 5.233 4.696 5.766 . 0 0 "[ . 1]" 3
32 1 23 DG H1 1 27 DG H8 5.000 3.600 6.400 5.074 4.521 5.372 . 0 0 "[ . 1]" 3
33 1 23 DG H1 1 26 DG H8 5.000 3.600 6.400 5.604 5.101 6.141 . 0 0 "[ . 1]" 3
34 1 4 DG H1 1 22 DG H8 5.000 3.600 6.400 5.229 4.656 5.804 . 0 0 "[ . 1]" 3
35 1 4 DG H1 1 23 DG H8 5.000 3.600 6.400 4.713 4.271 5.457 . 0 0 "[ . 1]" 3
36 1 4 DG H8 1 31 DG H1 5.000 3.600 6.400 4.681 4.003 5.345 . 0 0 "[ . 1]" 3
37 1 27 DG H1 1 31 DG H8 4.200 3.000 5.400 4.787 4.408 5.427 0.027 7 0 "[ . 1]" 3
38 1 3 DG H8 1 31 DG H1 5.000 3.600 6.400 5.013 4.650 5.454 . 0 0 "[ . 1]" 3
39 1 28 DG H1 1 31 DG H8 5.000 3.600 6.400 4.951 4.691 5.569 . 0 0 "[ . 1]" 3
40 1 28 DG H1 1 32 DG H8 4.200 3.000 5.400 4.402 4.014 4.905 . 0 0 "[ . 1]" 3
41 1 20 DG H8 1 32 DG H1 5.000 3.600 6.400 5.007 4.272 5.716 . 0 0 "[ . 1]" 3
42 1 4 DG H8 1 32 DG H1 5.000 3.600 6.400 5.645 5.216 6.022 . 0 0 "[ . 1]" 3
43 1 24 DG H1 1 28 DG H8 4.200 3.000 5.400 4.815 4.243 5.227 . 0 0 "[ . 1]" 3
44 1 20 DG H1 1 24 DG H8 4.200 3.000 5.400 4.615 4.053 5.286 . 0 0 "[ . 1]" 3
45 1 3 DG H1 1 4 DG H1 4.200 3.000 5.400 3.729 3.555 3.870 . 0 0 "[ . 1]" 3
46 1 26 DG H1 1 27 DG H1 4.200 3.000 5.400 3.984 3.660 4.370 . 0 0 "[ . 1]" 3
47 1 22 DG H1 1 23 DG H1 4.200 3.000 5.400 3.716 3.128 4.151 . 0 0 "[ . 1]" 3
48 1 30 DG H1 1 31 DG H1 4.200 3.000 5.400 3.787 3.338 4.765 . 0 0 "[ . 1]" 3
49 1 23 DG H1 1 24 DG H1 4.200 3.000 5.400 3.982 3.733 4.369 . 0 0 "[ . 1]" 3
50 1 4 DG H1 1 20 DG H1 4.200 3.000 5.400 4.396 4.211 4.577 . 0 0 "[ . 1]" 3
51 1 31 DG H1 1 32 DG H1 4.200 3.000 5.400 4.077 3.690 4.444 . 0 0 "[ . 1]" 3
52 1 20 DG H1 1 24 DG H1 5.800 3.800 7.800 4.552 4.431 4.667 . 0 0 "[ . 1]" 3
53 1 19 DT C7 1 20 DG H1 5.000 3.600 6.900 4.386 3.848 4.966 . 0 0 "[ . 1]" 3
54 1 19 DT H2' 1 20 DG H1 5.000 3.600 6.400 4.739 3.961 5.878 . 0 0 "[ . 1]" 3
55 1 19 DT H2'' 1 20 DG H1 5.000 3.600 6.400 4.730 4.205 5.101 . 0 0 "[ . 1]" 3
56 1 19 DT C7 1 24 DG H1 4.200 3.000 5.900 5.176 4.676 5.554 . 0 0 "[ . 1]" 3
57 1 2 DT C7 1 30 DG H1 5.000 3.600 6.900 6.613 6.255 6.973 0.073 5 0 "[ . 1]" 3
58 1 2 DT C7 1 26 DG H1 6.000 4.200 8.300 8.287 7.956 8.367 0.067 10 0 "[ . 1]" 3
59 1 28 DG H1 1 33 DT C7 6.000 4.200 8.300 6.185 5.052 7.611 . 0 0 "[ . 1]" 3
60 1 1 DT H1' 1 22 DG H1 6.000 4.200 7.800 7.735 7.486 7.919 0.119 8 0 "[ . 1]" 3
61 1 1 DT H1' 1 3 DG H1 6.000 4.200 7.800 7.837 7.751 7.880 0.080 3 0 "[ . 1]" 3
62 1 1 DT H4' 1 3 DG H1 5.000 3.600 6.400 5.337 5.155 5.740 . 0 0 "[ . 1]" 3
63 1 19 DT H1' 1 20 DG H1 5.000 3.600 6.400 5.629 4.984 6.296 . 0 0 "[ . 1]" 3
64 1 2 DT H6 1 30 DG H1 5.000 3.600 6.400 5.755 5.479 5.966 . 0 0 "[ . 1]" 3
65 1 19 DT C7 1 28 DG H1 6.000 4.200 8.300 8.011 7.058 8.343 0.043 2 0 "[ . 1]" 3
66 1 20 DG H1 1 23 DG H2' 6.000 4.200 7.800 5.631 4.986 6.510 . 0 0 "[ . 1]" 3
67 1 24 DG H1 1 27 DG H2' 6.000 4.200 7.800 5.791 5.253 6.317 . 0 0 "[ . 1]" 3
68 1 24 DG H1 1 27 DG H2'' 6.000 4.200 7.800 6.288 5.787 6.879 . 0 0 "[ . 1]" 3
69 1 28 DG H1 1 31 DG H2' 6.000 4.200 7.800 5.736 5.375 6.446 . 0 0 "[ . 1]" 3
70 1 28 DG H1 1 31 DG H2'' 6.000 4.200 7.800 5.821 5.353 6.517 . 0 0 "[ . 1]" 3
71 1 27 DG H1 1 30 DG H2' 6.000 4.200 7.800 5.655 5.142 6.437 . 0 0 "[ . 1]" 3
72 1 14 DT C7 1 15 DC H41 6.000 4.200 7.800 6.326 5.704 7.018 . 0 0 "[ . 1]" 3
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