NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594757 |
2mvs   |
25220 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mvs
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 246
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 2.066
_Distance_constraint_stats_list.Viol_max 0.548
_Distance_constraint_stats_list.Viol_rms 0.0521
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0084
_Distance_constraint_stats_list.Viol_average_violations_only 0.2066
_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 G 0.000 0.000 . 0 "[ ]"
1 2 G 0.000 0.000 . 0 "[ ]"
1 3 6MZ 0.190 0.190 1 0 "[ ]"
1 4 C 0.438 0.249 1 0 "[ ]"
1 5 U 0.000 0.000 . 0 "[ ]"
1 6 A 0.000 0.000 . 0 "[ ]"
1 7 G 0.000 0.000 . 0 "[ ]"
1 8 U 0.065 0.065 1 0 "[ ]"
1 9 C 0.118 0.118 1 0 "[ ]"
1 10 C 0.000 0.000 . 0 "[ ]"
2 1 G 0.000 0.000 . 0 "[ ]"
2 2 G 0.000 0.000 . 0 "[ ]"
2 3 6MZ 0.000 0.000 . 0 "[ ]"
2 4 C 0.995 0.548 1 1 [+]
2 5 U 0.995 0.548 1 1 [+]
2 6 A 0.531 0.249 1 0 "[ ]"
2 7 G 0.071 0.071 1 0 "[ ]"
2 8 U 0.047 0.047 1 0 "[ ]"
2 9 C 0.120 0.120 1 0 "[ ]"
2 10 C 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 1 3 6MZ H2 2 7 G H1 2.000 . 7.000 4.461 4.461 4.461 . 0 0 "[ ]" 1
2 1 4 C H41 1 5 U H3 2.000 . 7.000 4.880 4.880 4.880 . 0 0 "[ ]" 1
3 1 4 C H42 2 8 U H3 2.000 . 7.000 5.746 5.746 5.746 . 0 0 "[ ]" 1
4 1 7 G H21 1 8 U H3 2.000 . 7.000 3.767 3.767 3.767 . 0 0 "[ ]" 1
5 1 7 G H1 1 8 U H3 2.000 . 7.000 2.951 2.951 2.951 . 0 0 "[ ]" 1
6 2 2 G H1 2 3 6MZ H1' 2.000 . 7.000 5.497 5.497 5.497 . 0 0 "[ ]" 1
7 2 2 G H1 2 3 6MZ H2 2.000 . 7.000 3.267 3.267 3.267 . 0 0 "[ ]" 1
8 1 7 G H1 2 4 C H1' 2.000 . 7.000 5.261 5.261 5.261 . 0 0 "[ ]" 1
9 1 6 A H8 2 4 C Q4 2.000 . 7.000 6.446 6.446 6.446 . 0 0 "[ ]" 1
10 2 4 C Q4 2 5 U H3 2.000 . 7.000 4.954 4.954 4.954 . 0 0 "[ ]" 1
11 1 7 G H1 2 5 U H3 2.000 . 7.000 3.926 3.926 3.926 . 0 0 "[ ]" 1
12 2 5 U H3 2 6 A H1' 2.000 . 7.000 4.124 4.124 4.124 . 0 0 "[ ]" 1
13 1 5 U H3 2 7 G H1' 2.000 . 7.000 5.545 5.545 5.545 . 0 0 "[ ]" 1
14 2 7 G H1 2 8 U H1' 2.000 . 7.000 5.323 5.323 5.323 . 0 0 "[ ]" 1
15 2 8 U H1' 2 8 U H3 2.000 . 7.000 4.494 4.494 4.494 . 0 0 "[ ]" 1
16 1 2 G H1 2 8 U H3 2.000 . 7.000 4.044 4.044 4.044 . 0 0 "[ ]" 1
17 2 8 U H3 2 9 C H1' 2.000 . 7.000 5.739 5.739 5.739 . 0 0 "[ ]" 1
18 2 8 U H3 2 9 C H41 2.000 . 7.000 3.609 3.609 3.609 . 0 0 "[ ]" 1
19 2 8 U H3 2 9 C H42 2.000 . 7.000 4.448 4.448 4.448 . 0 0 "[ ]" 1
20 1 2 G H1 2 10 C H1' 2.000 . 7.000 4.893 4.893 4.893 . 0 0 "[ ]" 1
21 2 9 C H41 2 10 C H41 2.000 . 7.000 3.046 3.046 3.046 . 0 0 "[ ]" 1
22 1 1 G H1' 1 1 G H8 3.000 3.000 5.000 3.691 3.691 3.691 . 0 0 "[ ]" 1
23 1 1 G H1' 1 2 G H8 3.000 3.000 5.000 4.560 4.560 4.560 . 0 0 "[ ]" 1
24 1 1 G H1' 1 1 G H3' 3.000 3.000 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
25 1 1 G H3' 1 1 G H8 2.500 2.500 4.000 3.373 3.373 3.373 . 0 0 "[ ]" 1
26 1 1 G H3' 1 2 G H8 2.300 2.300 3.500 2.882 2.882 2.882 . 0 0 "[ ]" 1
27 1 1 G H1' 1 1 G H4' 3.000 3.000 5.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
28 1 1 G H4' 1 1 G H8 3.000 3.000 5.000 4.316 4.316 4.316 . 0 0 "[ ]" 1
29 1 1 G H1' 1 1 G H5' 3.000 3.000 5.000 4.728 4.728 4.728 . 0 0 "[ ]" 1
30 1 1 G H5' 1 1 G H8 2.500 2.500 4.000 3.623 3.623 3.623 . 0 0 "[ ]" 1
31 1 1 G H5'' 1 1 G H8 3.000 3.000 5.000 4.202 4.202 4.202 . 0 0 "[ ]" 1
32 1 2 G H1' 1 2 G H8 3.000 3.000 5.000 3.815 3.815 3.815 . 0 0 "[ ]" 1
33 1 2 G H1' 1 3 6MZ H8 3.000 3.000 5.000 4.710 4.710 4.710 . 0 0 "[ ]" 1
34 1 2 G H1' 1 2 G H3' 2.500 2.500 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
35 1 2 G H3' 1 2 G H8 2.500 2.500 4.000 2.860 2.860 2.860 . 0 0 "[ ]" 1
36 1 2 G H3' 1 3 6MZ H8 1.800 . 4.000 2.928 2.928 2.928 . 0 0 "[ ]" 1
37 1 2 G H1' 1 2 G H4' 2.500 2.500 4.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
38 1 2 G H1' 1 2 G H5' 3.000 3.000 5.000 4.577 4.577 4.577 . 0 0 "[ ]" 1
39 1 2 G H5' 1 2 G H8 3.000 3.000 5.000 3.306 3.306 3.306 . 0 0 "[ ]" 1
40 1 3 6MZ H1' 1 3 6MZ H2 3.000 3.000 5.000 4.612 4.612 4.612 . 0 0 "[ ]" 1
41 1 3 6MZ H1' 1 3 6MZ H8 3.000 3.000 5.000 3.828 3.828 3.828 . 0 0 "[ ]" 1
42 1 3 6MZ H1' 1 4 C H6 3.000 3.000 5.000 4.699 4.699 4.699 . 0 0 "[ ]" 1
43 1 3 6MZ H2 1 4 C H1' 2.500 2.500 4.000 3.630 3.630 3.630 . 0 0 "[ ]" 1
44 1 3 6MZ H1' 1 3 6MZ H3' 2.500 2.500 4.000 3.911 3.911 3.911 . 0 0 "[ ]" 1
45 1 3 6MZ H3' 1 3 6MZ H8 1.800 . 4.000 2.817 2.817 2.817 . 0 0 "[ ]" 1
46 1 3 6MZ H3' 1 4 C H6 2.500 2.500 4.000 3.358 3.358 3.358 . 0 0 "[ ]" 1
47 1 3 6MZ H1' 1 3 6MZ H4' 2.500 2.500 4.000 3.419 3.419 3.419 . 0 0 "[ ]" 1
48 1 3 6MZ H4' 1 3 6MZ H8 3.000 3.000 5.000 4.240 4.240 4.240 . 0 0 "[ ]" 1
49 1 2 G H8 1 3 6MZ H8 3.000 3.000 5.000 4.851 4.851 4.851 . 0 0 "[ ]" 1
50 1 3 6MZ H8 1 4 C H6 3.000 3.000 5.000 5.190 5.190 5.190 0.190 1 0 "[ ]" 1
51 1 3 6MZ H8 1 4 C H5 3.000 3.000 5.000 4.216 4.216 4.216 . 0 0 "[ ]" 1
52 1 4 C H1' 1 4 C H6 3.000 3.000 5.000 3.683 3.683 3.683 . 0 0 "[ ]" 1
53 1 4 C H1' 1 5 U H6 3.000 3.000 5.000 4.861 4.861 4.861 . 0 0 "[ ]" 1
54 1 4 C H1' 1 4 C H3' 3.000 3.000 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
55 1 4 C H3' 1 4 C H6 2.300 2.300 3.500 2.333 2.333 2.333 . 0 0 "[ ]" 1
56 1 4 C H3' 1 5 U H5 3.000 3.000 5.000 3.050 3.050 3.050 . 0 0 "[ ]" 1
57 1 4 C H3' 1 5 U H6 3.000 3.000 5.000 3.346 3.346 3.346 . 0 0 "[ ]" 1
58 1 4 C H1' 1 4 C H4' 2.500 2.500 4.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
59 1 4 C H4' 1 4 C H6 3.000 3.000 5.000 3.898 3.898 3.898 . 0 0 "[ ]" 1
60 1 4 C H1' 1 4 C H5' 3.000 3.000 5.000 4.658 4.658 4.658 . 0 0 "[ ]" 1
61 1 4 C H5' 1 4 C H6 3.000 3.000 5.000 3.371 3.371 3.371 . 0 0 "[ ]" 1
62 1 4 C H6 1 5 U H5 3.000 3.000 5.000 3.827 3.827 3.827 . 0 0 "[ ]" 1
63 1 4 C H5 1 5 U H5 3.000 3.000 5.000 4.216 4.216 4.216 . 0 0 "[ ]" 1
64 1 5 U H1' 1 5 U H6 3.000 3.000 5.000 3.650 3.650 3.650 . 0 0 "[ ]" 1
65 1 5 U H1' 1 6 A H8 3.000 3.000 5.000 4.131 4.131 4.131 . 0 0 "[ ]" 1
66 1 5 U H1' 1 5 U H3' 3.000 3.000 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
67 1 5 U H3' 1 5 U H6 2.300 2.300 3.500 2.493 2.493 2.493 . 0 0 "[ ]" 1
68 1 5 U H3' 1 5 U H5 3.000 3.000 5.000 4.423 4.423 4.423 . 0 0 "[ ]" 1
69 1 5 U H3' 1 6 A H8 2.500 2.500 4.000 3.108 3.108 3.108 . 0 0 "[ ]" 1
70 1 5 U H1' 1 5 U H4' 2.500 2.500 5.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
71 1 5 U H4' 1 5 U H6 3.000 3.000 5.000 3.885 3.885 3.885 . 0 0 "[ ]" 1
72 1 5 U H1' 1 5 U H5' 3.000 3.000 5.000 4.636 4.636 4.636 . 0 0 "[ ]" 1
73 1 5 U H5' 1 5 U H6 3.000 3.000 5.000 3.225 3.225 3.225 . 0 0 "[ ]" 1
74 1 6 A H1' 1 6 A H8 3.000 3.000 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 1
75 1 6 A H1' 1 7 G H8 3.000 3.000 5.000 4.449 4.449 4.449 . 0 0 "[ ]" 1
76 1 6 A H2 2 6 A H1' 2.500 2.500 4.000 3.742 3.742 3.742 . 0 0 "[ ]" 1
77 1 6 A H2 1 7 G H1' 2.500 2.500 4.000 3.824 3.824 3.824 . 0 0 "[ ]" 1
78 1 6 A H1' 1 6 A H3' 2.500 2.500 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
79 1 6 A H3' 1 6 A H8 2.500 2.500 4.000 2.767 2.767 2.767 . 0 0 "[ ]" 1
80 1 6 A H3' 1 7 G H8 2.500 2.500 5.000 2.876 2.876 2.876 . 0 0 "[ ]" 1
81 1 6 A H1' 1 6 A H4' 2.500 2.500 4.000 3.419 3.419 3.419 . 0 0 "[ ]" 1
82 1 6 A H4' 1 6 A H8 3.000 3.000 5.000 4.238 4.238 4.238 . 0 0 "[ ]" 1
83 1 6 A H1' 1 6 A H5' 3.000 3.000 5.000 4.572 4.572 4.572 . 0 0 "[ ]" 1
84 1 6 A H5' 1 6 A H8 3.000 3.000 5.000 3.333 3.333 3.333 . 0 0 "[ ]" 1
85 1 5 U H6 1 6 A H8 3.000 3.000 5.000 4.420 4.420 4.420 . 0 0 "[ ]" 1
86 1 6 A H8 1 7 G H8 3.000 3.000 5.000 4.545 4.545 4.545 . 0 0 "[ ]" 1
87 1 7 G H1' 1 7 G H8 3.000 3.000 5.000 3.818 3.818 3.818 . 0 0 "[ ]" 1
88 1 7 G H1' 1 8 U H6 3.000 3.000 5.000 4.706 4.706 4.706 . 0 0 "[ ]" 1
89 1 7 G H1' 1 7 G H3' 3.000 3.000 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
90 1 7 G H3' 1 8 U H5 3.000 3.000 5.000 3.349 3.349 3.349 . 0 0 "[ ]" 1
91 1 7 G H3' 1 8 U H6 2.500 2.500 5.000 3.541 3.541 3.541 . 0 0 "[ ]" 1
92 1 7 G H3' 1 7 G H8 2.500 2.500 5.000 2.851 2.851 2.851 . 0 0 "[ ]" 1
93 1 7 G H1' 1 7 G H4' 2.500 2.500 4.000 3.419 3.419 3.419 . 0 0 "[ ]" 1
94 1 7 G H1' 1 7 G H5' 3.000 3.000 5.000 4.726 4.726 4.726 . 0 0 "[ ]" 1
95 1 7 G H5' 1 7 G H8 3.000 3.000 5.000 3.659 3.659 3.659 . 0 0 "[ ]" 1
96 1 7 G H8 1 8 U H5 3.000 3.000 5.000 4.303 4.303 4.303 . 0 0 "[ ]" 1
97 1 8 U H1' 1 8 U H6 3.000 3.000 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1
98 1 8 U H1' 1 9 C H6 3.000 3.000 5.000 4.837 4.837 4.837 . 0 0 "[ ]" 1
99 1 8 U H1' 1 8 U H3' 2.500 2.500 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
100 1 8 U H3' 1 8 U H6 2.300 2.300 3.500 2.235 2.235 2.235 0.065 1 0 "[ ]" 1
101 1 8 U H3' 1 9 C H6 1.800 . 4.000 3.527 3.527 3.527 . 0 0 "[ ]" 1
102 1 8 U H3' 1 9 C H5 2.500 2.500 5.000 3.296 3.296 3.296 . 0 0 "[ ]" 1
103 1 8 U H4' 1 8 U H6 3.000 3.000 5.000 3.895 3.895 3.895 . 0 0 "[ ]" 1
104 1 8 U H5 1 9 C H5 3.000 3.000 5.000 4.026 4.026 4.026 . 0 0 "[ ]" 1
105 1 8 U H1' 1 8 U H5' 3.000 3.000 5.000 4.606 4.606 4.606 . 0 0 "[ ]" 1
106 1 8 U H5' 1 8 U H6 3.000 3.000 5.000 3.312 3.312 3.312 . 0 0 "[ ]" 1
107 1 8 U H6 1 9 C H5 3.000 3.000 5.000 3.794 3.794 3.794 . 0 0 "[ ]" 1
108 1 9 C H1' 1 9 C H6 3.000 3.000 5.000 3.704 3.704 3.704 . 0 0 "[ ]" 1
109 1 9 C H1' 1 10 C H6 3.000 3.000 5.000 4.739 4.739 4.739 . 0 0 "[ ]" 1
110 1 9 C H1' 2 3 6MZ H2 2.500 2.500 4.000 3.869 3.869 3.869 . 0 0 "[ ]" 1
111 1 9 C H1' 1 9 C H3' 2.500 2.500 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
112 1 9 C H3' 1 10 C H5 2.500 2.500 5.000 3.173 3.173 3.173 . 0 0 "[ ]" 1
113 1 9 C H3' 1 9 C H6 2.300 2.300 3.500 2.182 2.182 2.182 0.118 1 0 "[ ]" 1
114 1 9 C H3' 1 10 C H6 2.500 2.500 4.000 3.281 3.281 3.281 . 0 0 "[ ]" 1
115 1 9 C H1' 1 9 C H4' 2.500 2.500 4.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
116 1 9 C H1' 1 9 C H5' 3.000 3.000 5.000 4.603 4.603 4.603 . 0 0 "[ ]" 1
117 1 9 C H5' 1 9 C H6 3.000 3.000 5.000 3.358 3.358 3.358 . 0 0 "[ ]" 1
118 1 9 C H6 1 10 C H5 3.000 3.000 5.000 3.569 3.569 3.569 . 0 0 "[ ]" 1
119 1 9 C H5 1 10 C H5 3.000 3.000 5.000 3.780 3.780 3.780 . 0 0 "[ ]" 1
120 1 10 C H1' 1 10 C H6 3.000 3.000 5.000 3.683 3.683 3.683 . 0 0 "[ ]" 1
121 1 10 C H1' 1 10 C H3' 2.500 2.500 4.000 3.829 3.829 3.829 . 0 0 "[ ]" 1
122 1 10 C H3' 1 10 C H5 3.000 3.000 5.000 4.202 4.202 4.202 . 0 0 "[ ]" 1
123 1 10 C H3' 1 10 C H6 1.800 . 4.000 2.175 2.175 2.175 . 0 0 "[ ]" 1
124 1 7 G H1 2 3 6MZ H2 2.000 . 7.000 4.724 4.724 4.724 . 0 0 "[ ]" 1
125 1 8 U H3 2 4 C Q4 2.000 . 7.000 4.410 4.410 4.410 . 0 0 "[ ]" 1
126 2 7 G H21 2 8 U H3 2.000 . 7.000 3.806 3.806 3.806 . 0 0 "[ ]" 1
127 2 7 G H1 2 8 U H3 2.000 . 7.000 2.831 2.831 2.831 . 0 0 "[ ]" 1
128 1 2 G H1 1 3 6MZ H1' 2.000 . 7.000 5.685 5.685 5.685 . 0 0 "[ ]" 1
129 1 2 G H1 1 3 6MZ H2 2.000 . 7.000 3.337 3.337 3.337 . 0 0 "[ ]" 1
130 1 4 C H1' 2 7 G H1 2.000 . 7.000 4.969 4.969 4.969 . 0 0 "[ ]" 1
131 1 4 C H42 2 6 A H8 2.000 . 7.000 7.249 7.249 7.249 0.249 1 0 "[ ]" 1
132 1 4 C H42 1 5 U H3 2.000 . 7.000 5.556 5.556 5.556 . 0 0 "[ ]" 1
133 1 5 U H3 2 7 G H1 2.000 . 7.000 3.503 3.503 3.503 . 0 0 "[ ]" 1
134 1 5 U H3 1 6 A H1' 2.000 . 7.000 5.403 5.403 5.403 . 0 0 "[ ]" 1
135 1 7 G H1' 2 5 U H3 2.000 . 7.000 6.190 6.190 6.190 . 0 0 "[ ]" 1
136 1 7 G H1 1 8 U H1' 2.000 . 7.000 5.504 5.504 5.504 . 0 0 "[ ]" 1
137 1 8 U H1' 1 8 U H3 2.000 . 7.000 4.492 4.492 4.492 . 0 0 "[ ]" 1
138 1 8 U H3 2 2 G H1 2.000 . 7.000 4.144 4.144 4.144 . 0 0 "[ ]" 1
139 1 8 U H3 1 9 C H1' 2.000 . 7.000 5.933 5.933 5.933 . 0 0 "[ ]" 1
140 1 8 U H3 1 9 C H41 2.000 . 7.000 3.607 3.607 3.607 . 0 0 "[ ]" 1
141 1 8 U H6 1 9 C H42 2.000 . 7.000 4.515 4.515 4.515 . 0 0 "[ ]" 1
142 1 8 U H3 1 9 C H42 2.000 . 7.000 4.333 4.333 4.333 . 0 0 "[ ]" 1
143 1 10 C H1' 2 2 G H1 2.000 . 7.000 4.862 4.862 4.862 . 0 0 "[ ]" 1
144 1 9 C H41 1 10 C H41 2.000 . 7.000 3.055 3.055 3.055 . 0 0 "[ ]" 1
145 2 1 G H1' 2 1 G H8 3.000 3.000 5.000 3.703 3.703 3.703 . 0 0 "[ ]" 1
146 2 1 G H1' 2 2 G H8 3.000 3.000 5.000 4.486 4.486 4.486 . 0 0 "[ ]" 1
147 2 1 G H1' 2 1 G H3' 3.000 3.000 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
148 2 1 G H3' 2 1 G H8 2.500 2.500 4.000 3.326 3.326 3.326 . 0 0 "[ ]" 1
149 2 1 G H3' 2 2 G H8 2.300 2.300 3.500 2.816 2.816 2.816 . 0 0 "[ ]" 1
150 2 1 G H1' 2 1 G H4' 3.000 3.000 5.000 3.421 3.421 3.421 . 0 0 "[ ]" 1
151 2 1 G H4' 2 1 G H8 3.000 3.000 5.000 4.305 4.305 4.305 . 0 0 "[ ]" 1
152 2 1 G H1' 2 1 G H5' 3.000 3.000 5.000 4.743 4.743 4.743 . 0 0 "[ ]" 1
153 2 1 G H5' 2 1 G H8 2.500 2.500 4.000 3.649 3.649 3.649 . 0 0 "[ ]" 1
154 2 1 G H5'' 2 1 G H8 3.000 3.000 5.000 4.155 4.155 4.155 . 0 0 "[ ]" 1
155 2 2 G H1' 2 2 G H8 3.000 3.000 5.000 3.804 3.804 3.804 . 0 0 "[ ]" 1
156 2 2 G H1' 2 3 6MZ H8 3.000 3.000 5.000 4.631 4.631 4.631 . 0 0 "[ ]" 1
157 2 2 G H1' 2 2 G H3' 2.500 2.500 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
158 2 2 G H3' 2 2 G H8 2.500 2.500 4.000 2.916 2.916 2.916 . 0 0 "[ ]" 1
159 2 2 G H3' 2 3 6MZ H8 1.800 . 4.000 2.880 2.880 2.880 . 0 0 "[ ]" 1
160 2 2 G H1' 2 2 G H4' 2.500 2.500 4.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
161 2 2 G H1' 2 2 G H5' 3.000 3.000 5.000 4.617 4.617 4.617 . 0 0 "[ ]" 1
162 2 2 G H5' 2 2 G H8 3.000 3.000 5.000 3.394 3.394 3.394 . 0 0 "[ ]" 1
163 2 3 6MZ H1' 2 3 6MZ H2 3.000 3.000 5.000 4.621 4.621 4.621 . 0 0 "[ ]" 1
164 2 3 6MZ H1' 2 3 6MZ H8 3.000 3.000 5.000 3.821 3.821 3.821 . 0 0 "[ ]" 1
165 2 3 6MZ H1' 2 4 C H6 3.000 3.000 5.000 4.131 4.131 4.131 . 0 0 "[ ]" 1
166 2 3 6MZ H2 2 4 C H1' 2.500 2.500 4.000 2.900 2.900 2.900 . 0 0 "[ ]" 1
167 2 3 6MZ H1' 2 3 6MZ H3' 2.500 2.500 4.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
168 2 3 6MZ H3' 2 3 6MZ H8 1.800 . 4.000 2.848 2.848 2.848 . 0 0 "[ ]" 1
169 2 3 6MZ H3' 2 4 C H6 2.500 2.500 4.000 2.965 2.965 2.965 . 0 0 "[ ]" 1
170 2 3 6MZ H1' 2 3 6MZ H4' 2.500 2.500 4.000 3.419 3.419 3.419 . 0 0 "[ ]" 1
171 2 3 6MZ H4' 2 3 6MZ H8 3.000 3.000 5.000 4.242 4.242 4.242 . 0 0 "[ ]" 1
172 2 2 G H8 2 3 6MZ H8 3.000 3.000 5.000 4.824 4.824 4.824 . 0 0 "[ ]" 1
173 2 3 6MZ H8 2 4 C H6 3.000 3.000 5.000 4.738 4.738 4.738 . 0 0 "[ ]" 1
174 2 3 6MZ H8 2 4 C H5 3.000 3.000 5.000 3.979 3.979 3.979 . 0 0 "[ ]" 1
175 2 4 C H1' 2 4 C H6 3.000 3.000 5.000 3.581 3.581 3.581 . 0 0 "[ ]" 1
176 2 4 C H1' 2 5 U H6 3.000 3.000 5.000 5.548 5.548 5.548 0.548 1 1 [+] 1
177 2 4 C H1' 2 4 C H3' 3.000 3.000 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
178 2 4 C H3' 2 4 C H6 2.300 2.300 3.500 2.862 2.862 2.862 . 0 0 "[ ]" 1
179 2 4 C H3' 2 5 U H5 3.000 3.000 5.000 2.553 2.553 2.553 0.447 1 0 "[ ]" 1
180 2 4 C H3' 2 5 U H6 3.000 3.000 5.000 3.039 3.039 3.039 . 0 0 "[ ]" 1
181 2 4 C H1' 2 4 C H4' 2.500 2.500 4.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
182 2 4 C H4' 2 4 C H6 3.000 3.000 5.000 3.922 3.922 3.922 . 0 0 "[ ]" 1
183 2 4 C H1' 2 4 C H5' 3.000 3.000 5.000 4.794 4.794 4.794 . 0 0 "[ ]" 1
184 2 4 C H5' 2 4 C H6 3.000 3.000 5.000 3.452 3.452 3.452 . 0 0 "[ ]" 1
185 2 4 C H6 2 5 U H5 3.000 3.000 5.000 4.074 4.074 4.074 . 0 0 "[ ]" 1
186 2 4 C H5 2 5 U H5 3.000 3.000 5.000 4.535 4.535 4.535 . 0 0 "[ ]" 1
187 2 5 U H1' 2 5 U H6 3.000 3.000 5.000 3.661 3.661 3.661 . 0 0 "[ ]" 1
188 2 5 U H1' 2 6 A H8 3.000 3.000 5.000 4.660 4.660 4.660 . 0 0 "[ ]" 1
189 2 5 U H1' 2 5 U H3' 3.000 3.000 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
190 2 5 U H3' 2 5 U H6 2.300 2.300 3.500 2.436 2.436 2.436 . 0 0 "[ ]" 1
191 2 5 U H3' 2 5 U H5 3.000 3.000 5.000 4.391 4.391 4.391 . 0 0 "[ ]" 1
192 2 5 U H3' 2 6 A H8 2.500 2.500 4.000 3.676 3.676 3.676 . 0 0 "[ ]" 1
193 2 5 U H1' 2 5 U H4' 2.500 2.500 5.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
194 2 5 U H4' 2 5 U H6 3.000 3.000 5.000 3.885 3.885 3.885 . 0 0 "[ ]" 1
195 2 5 U H1' 2 5 U H5' 3.000 3.000 5.000 4.566 4.566 4.566 . 0 0 "[ ]" 1
196 2 5 U H5' 2 5 U H6 3.000 3.000 5.000 3.079 3.079 3.079 . 0 0 "[ ]" 1
197 2 6 A H1' 2 6 A H8 3.000 3.000 5.000 3.720 3.720 3.720 . 0 0 "[ ]" 1
198 2 6 A H1' 2 7 G H8 3.000 3.000 5.000 4.624 4.624 4.624 . 0 0 "[ ]" 1
199 1 6 A H1' 2 6 A H2 2.500 2.500 4.000 3.901 3.901 3.901 . 0 0 "[ ]" 1
200 2 6 A H2 2 7 G H1' 2.500 2.500 4.000 3.228 3.228 3.228 . 0 0 "[ ]" 1
201 2 6 A H1' 2 6 A H3' 2.500 2.500 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
202 2 6 A H3' 2 6 A H8 2.500 2.500 4.000 3.273 3.273 3.273 . 0 0 "[ ]" 1
203 2 6 A H3' 2 7 G H8 2.500 2.500 5.000 2.429 2.429 2.429 0.071 1 0 "[ ]" 1
204 2 6 A H1' 2 6 A H4' 2.500 2.500 4.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
205 2 6 A H4' 2 6 A H8 3.000 3.000 5.000 4.298 4.298 4.298 . 0 0 "[ ]" 1
206 2 6 A H1' 2 6 A H5' 3.000 3.000 5.000 5.211 5.211 5.211 0.211 1 0 "[ ]" 1
207 2 6 A H5' 2 6 A H8 3.000 3.000 5.000 3.992 3.992 3.992 . 0 0 "[ ]" 1
208 2 5 U H6 2 6 A H8 3.000 3.000 5.000 4.264 4.264 4.264 . 0 0 "[ ]" 1
209 2 6 A H8 2 7 G H8 3.000 3.000 5.000 4.771 4.771 4.771 . 0 0 "[ ]" 1
210 2 7 G H1' 2 7 G H8 3.000 3.000 5.000 3.792 3.792 3.792 . 0 0 "[ ]" 1
211 2 7 G H1' 2 8 U H6 3.000 3.000 5.000 4.784 4.784 4.784 . 0 0 "[ ]" 1
212 2 7 G H1' 2 7 G H3' 3.000 3.000 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
213 2 7 G H3' 2 8 U H5 3.000 3.000 5.000 3.181 3.181 3.181 . 0 0 "[ ]" 1
214 2 7 G H3' 2 8 U H6 2.500 2.500 5.000 3.387 3.387 3.387 . 0 0 "[ ]" 1
215 2 7 G H3' 2 7 G H8 2.500 2.500 5.000 2.973 2.973 2.973 . 0 0 "[ ]" 1
216 2 7 G H1' 2 7 G H4' 2.500 2.500 4.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
217 2 7 G H1' 2 7 G H5' 3.000 3.000 5.000 4.675 4.675 4.675 . 0 0 "[ ]" 1
218 2 7 G H5' 2 7 G H8 3.000 3.000 5.000 3.517 3.517 3.517 . 0 0 "[ ]" 1
219 2 7 G H8 2 8 U H5 3.000 3.000 5.000 4.213 4.213 4.213 . 0 0 "[ ]" 1
220 2 8 U H1' 2 8 U H6 3.000 3.000 5.000 3.689 3.689 3.689 . 0 0 "[ ]" 1
221 2 8 U H1' 2 9 C H6 3.000 3.000 5.000 4.885 4.885 4.885 . 0 0 "[ ]" 1
222 2 8 U H1' 2 8 U H3' 2.500 2.500 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
223 2 8 U H3' 2 8 U H6 2.300 2.300 3.500 2.253 2.253 2.253 0.047 1 0 "[ ]" 1
224 2 8 U H3' 2 9 C H6 1.800 . 4.000 3.437 3.437 3.437 . 0 0 "[ ]" 1
225 2 8 U H3' 2 9 C H5 2.500 2.500 5.000 3.202 3.202 3.202 . 0 0 "[ ]" 1
226 2 8 U H4' 2 8 U H6 3.000 3.000 5.000 3.893 3.893 3.893 . 0 0 "[ ]" 1
227 2 8 U H5 2 9 C H5 3.000 3.000 5.000 4.018 4.018 4.018 . 0 0 "[ ]" 1
228 2 8 U H1' 2 8 U H5' 3.000 3.000 5.000 4.594 4.594 4.594 . 0 0 "[ ]" 1
229 2 8 U H5' 2 8 U H6 3.000 3.000 5.000 3.271 3.271 3.271 . 0 0 "[ ]" 1
230 2 8 U H6 2 9 C H5 3.000 3.000 5.000 3.765 3.765 3.765 . 0 0 "[ ]" 1
231 2 9 C H1' 2 9 C H6 3.000 3.000 5.000 3.704 3.704 3.704 . 0 0 "[ ]" 1
232 2 9 C H1' 2 10 C H6 3.000 3.000 5.000 4.783 4.783 4.783 . 0 0 "[ ]" 1
233 1 3 6MZ H2 2 9 C H1' 2.500 2.500 4.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
234 2 9 C H1' 2 9 C H3' 2.500 2.500 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
235 2 9 C H3' 2 10 C H5 2.500 2.500 5.000 3.175 3.175 3.175 . 0 0 "[ ]" 1
236 2 9 C H3' 2 9 C H6 2.300 2.300 3.500 2.180 2.180 2.180 0.120 1 0 "[ ]" 1
237 2 9 C H3' 2 10 C H6 2.500 2.500 4.000 3.308 3.308 3.308 . 0 0 "[ ]" 1
238 2 9 C H1' 2 9 C H4' 2.500 2.500 4.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
239 2 9 C H1' 2 9 C H5' 3.000 3.000 5.000 4.614 4.614 4.614 . 0 0 "[ ]" 1
240 2 9 C H5' 2 9 C H6 3.000 3.000 5.000 3.385 3.385 3.385 . 0 0 "[ ]" 1
241 2 9 C H6 2 10 C H5 3.000 3.000 5.000 3.547 3.547 3.547 . 0 0 "[ ]" 1
242 2 9 C H5 2 10 C H5 3.000 3.000 5.000 3.754 3.754 3.754 . 0 0 "[ ]" 1
243 2 10 C H1' 2 10 C H6 3.000 3.000 5.000 3.683 3.683 3.683 . 0 0 "[ ]" 1
244 2 10 C H1' 2 10 C H3' 2.500 2.500 4.000 3.829 3.829 3.829 . 0 0 "[ ]" 1
245 2 10 C H3' 2 10 C H5 3.000 3.000 5.000 4.203 4.203 4.203 . 0 0 "[ ]" 1
246 2 10 C H3' 2 10 C H6 1.800 . 4.000 2.177 2.177 2.177 . 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 38
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 2.764
_Distance_constraint_stats_list.Viol_max 0.607
_Distance_constraint_stats_list.Viol_rms 0.1237
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0727
_Distance_constraint_stats_list.Viol_average_violations_only 0.1256
_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 G 0.347 0.192 1 0 "[ ]"
1 2 G 0.011 0.011 1 0 "[ ]"
1 3 6MZ 0.010 0.010 1 0 "[ ]"
1 4 C 0.254 0.254 1 0 "[ ]"
1 5 U 0.232 0.097 1 0 "[ ]"
1 6 A 0.594 0.360 1 0 "[ ]"
1 7 G 0.904 0.607 1 1 [+]
1 8 U 0.114 0.073 1 0 "[ ]"
1 9 C 0.045 0.045 1 0 "[ ]"
1 10 C 0.253 0.128 1 0 "[ ]"
2 1 G 0.253 0.128 1 0 "[ ]"
2 2 G 0.045 0.045 1 0 "[ ]"
2 3 6MZ 0.114 0.073 1 0 "[ ]"
2 4 C 0.904 0.607 1 1 [+]
2 5 U 0.594 0.360 1 0 "[ ]"
2 6 A 0.232 0.097 1 0 "[ ]"
2 7 G 0.254 0.254 1 0 "[ ]"
2 8 U 0.010 0.010 1 0 "[ ]"
2 9 C 0.011 0.011 1 0 "[ ]"
2 10 C 0.347 0.192 1 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 1 G H1 2 10 C N3 1.900 . 2.000 1.967 1.967 1.967 . 0 0 "[ ]" 2
2 1 1 G H21 2 10 C O2 2.000 . 2.100 1.835 1.835 1.835 0.065 1 0 "[ ]" 2
3 1 1 G H21 2 10 C N3 3.000 2.900 3.100 3.190 3.190 3.190 0.090 1 0 "[ ]" 2
4 1 1 G O6 2 10 C H41 1.700 . 1.800 1.992 1.992 1.992 0.192 1 0 "[ ]" 2
5 1 2 G H1 2 9 C N3 1.900 . 2.000 1.839 1.839 1.839 . 0 0 "[ ]" 2
6 1 2 G H21 2 9 C O2 2.000 . 2.100 1.981 1.981 1.981 . 0 0 "[ ]" 2
7 1 2 G H21 2 9 C N3 3.000 2.900 3.100 3.099 3.099 3.099 . 0 0 "[ ]" 2
8 1 2 G O6 2 9 C H41 1.700 . 1.800 1.811 1.811 1.811 0.011 1 0 "[ ]" 2
9 1 3 6MZ H2 2 8 U O2 3.200 3.100 3.300 3.090 3.090 3.090 0.010 1 0 "[ ]" 2
10 1 3 6MZ N1 2 8 U H3 1.900 . 2.000 1.995 1.995 1.995 . 0 0 "[ ]" 2
11 1 3 6MZ H2 2 8 U H3 2.900 2.800 3.000 2.979 2.979 2.979 . 0 0 "[ ]" 2
12 1 4 C N3 2 7 G H1 1.900 . 2.000 1.884 1.884 1.884 . 0 0 "[ ]" 2
13 1 4 C O2 2 7 G H21 2.000 . 2.100 2.100 2.100 2.100 0.000 1 0 "[ ]" 2
14 1 4 C N3 2 7 G H21 3.000 2.900 3.100 3.036 3.036 3.036 . 0 0 "[ ]" 2
15 1 4 C H41 2 7 G O6 1.700 . 1.800 2.054 2.054 2.054 0.254 1 0 "[ ]" 2
16 1 5 U O2 2 6 A H2 3.200 3.100 3.300 3.255 3.255 3.255 . 0 0 "[ ]" 2
17 1 5 U H3 2 6 A N1 1.900 . 2.000 1.733 1.733 1.733 0.067 1 0 "[ ]" 2
18 1 5 U O4 2 6 A H61 1.800 . 1.900 1.632 1.632 1.632 0.068 1 0 "[ ]" 2
19 1 5 U H3 2 6 A H2 2.900 2.800 3.000 3.097 3.097 3.097 0.097 1 0 "[ ]" 2
20 1 6 A H2 2 5 U O2 3.200 3.100 3.300 3.272 3.272 3.272 . 0 0 "[ ]" 2
21 1 6 A N1 2 5 U H3 1.900 . 2.000 2.234 2.234 2.234 0.234 1 0 "[ ]" 2
22 1 6 A H61 2 5 U O4 1.800 . 1.900 2.260 2.260 2.260 0.360 1 0 "[ ]" 2
23 1 6 A H2 2 5 U H3 2.900 2.800 3.000 2.967 2.967 2.967 . 0 0 "[ ]" 2
24 1 7 G H1 2 4 C N3 1.900 . 2.000 2.088 2.088 2.088 0.088 1 0 "[ ]" 2
25 1 7 G H21 2 4 C O2 2.000 . 2.100 2.280 2.280 2.280 0.180 1 0 "[ ]" 2
26 1 7 G H21 2 4 C N3 3.000 2.900 3.100 3.129 3.129 3.129 0.029 1 0 "[ ]" 2
27 1 7 G O6 2 4 C Q4 1.700 . 1.800 2.407 2.407 2.407 0.607 1 1 [+] 2
28 1 8 U O2 2 3 6MZ H2 3.200 3.100 3.300 3.138 3.138 3.138 . 0 0 "[ ]" 2
29 1 8 U H3 2 3 6MZ N1 1.900 . 2.000 2.073 2.073 2.073 0.073 1 0 "[ ]" 2
30 1 8 U H3 2 3 6MZ H2 2.900 2.800 3.000 3.041 3.041 3.041 0.041 1 0 "[ ]" 2
31 1 9 C N3 2 2 G H1 1.900 . 2.000 1.755 1.755 1.755 0.045 1 0 "[ ]" 2
32 1 9 C O2 2 2 G H21 2.000 . 2.100 1.938 1.938 1.938 . 0 0 "[ ]" 2
33 1 9 C N3 2 2 G H21 3.000 2.900 3.100 2.963 2.963 2.963 . 0 0 "[ ]" 2
34 1 9 C H41 2 2 G O6 1.700 . 1.800 1.650 1.650 1.650 . 0 0 "[ ]" 2
35 1 10 C N3 2 1 G H1 1.900 . 2.000 1.856 1.856 1.856 . 0 0 "[ ]" 2
36 1 10 C O2 2 1 G H21 2.000 . 2.100 1.772 1.772 1.772 0.128 1 0 "[ ]" 2
37 1 10 C N3 2 1 G H21 3.000 2.900 3.100 3.179 3.179 3.179 0.079 1 0 "[ ]" 2
38 1 10 C H41 2 1 G O6 1.700 . 1.800 1.847 1.847 1.847 0.047 1 0 "[ ]" 2
stop_
save_
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