NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380094 |
1i9k   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i9k
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 461
_Distance_constraint_stats_list.Viol_count 166
_Distance_constraint_stats_list.Viol_total 17.545
_Distance_constraint_stats_list.Viol_max 0.689
_Distance_constraint_stats_list.Viol_rms 0.0860
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0381
_Distance_constraint_stats_list.Viol_average_violations_only 0.1057
_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 U 0.589 0.121 1 0 "[ ]"
1 2 C 0.893 0.167 1 0 "[ ]"
1 3 C 2.424 0.686 1 1 [+]
1 4 C 0.477 0.224 1 0 "[ ]"
1 5 C 1.537 0.671 1 1 [+]
1 6 C 0.892 0.190 1 0 "[ ]"
2 1 U 0.721 0.154 1 0 "[ ]"
2 2 C 1.040 0.190 1 0 "[ ]"
2 3 C 2.329 0.684 1 1 [+]
2 4 C 0.474 0.244 1 0 "[ ]"
2 5 C 1.368 0.689 1 1 [+]
2 6 C 0.846 0.167 1 0 "[ ]"
3 1 U 0.753 0.151 1 0 "[ ]"
3 2 C 1.049 0.173 1 0 "[ ]"
3 3 C 2.208 0.689 1 1 [+]
3 4 C 0.259 0.120 1 0 "[ ]"
3 5 C 1.559 0.684 1 1 [+]
3 6 C 0.906 0.190 1 0 "[ ]"
4 1 U 0.752 0.149 1 0 "[ ]"
4 2 C 1.066 0.188 1 0 "[ ]"
4 3 C 2.334 0.671 1 1 [+]
4 4 C 0.465 0.244 1 0 "[ ]"
4 5 C 1.616 0.686 1 1 [+]
4 6 C 0.784 0.182 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 U H3' 1 2 C H6 3.700 2.300 3.700 3.539 3.539 3.539 . 0 0 "[ ]" 1
2 1 1 U H3 1 2 C H1' 4.700 3.300 4.700 4.212 4.212 4.212 . 0 0 "[ ]" 1
3 1 1 U H3 1 2 C H41 4.700 3.200 4.700 4.138 4.138 4.138 . 0 0 "[ ]" 1
4 1 1 U H2' 1 2 C H5 4.700 3.200 4.700 3.792 3.792 3.792 . 0 0 "[ ]" 1
5 1 1 U H2' 1 2 C H6 3.700 2.300 3.700 2.212 2.212 2.212 0.088 1 0 "[ ]" 1
6 1 1 U H5 1 2 C H5 3.700 2.300 3.700 3.739 3.739 3.739 0.039 1 0 "[ ]" 1
7 1 1 U H5 1 2 C H41 4.700 3.200 4.700 4.722 4.722 4.722 0.022 1 0 "[ ]" 1
8 2 1 U H1' 2 2 C H6 4.700 3.200 4.700 4.759 4.759 4.759 0.059 1 0 "[ ]" 1
9 2 1 U H3 2 2 C H41 4.700 3.200 4.700 4.097 4.097 4.097 . 0 0 "[ ]" 1
10 2 1 U H2' 2 2 C H5 4.700 3.200 4.700 3.705 3.705 3.705 . 0 0 "[ ]" 1
11 2 1 U H3 2 2 C H1' 4.700 3.300 4.700 4.244 4.244 4.244 . 0 0 "[ ]" 1
12 2 1 U H5 2 2 C H41 4.700 3.200 4.700 4.729 4.729 4.729 0.029 1 0 "[ ]" 1
13 2 1 U H5 2 2 C H5 3.700 2.300 3.700 3.739 3.739 3.739 0.039 1 0 "[ ]" 1
14 2 1 U H2' 2 2 C H6 3.700 2.300 3.700 2.146 2.146 2.146 0.154 1 0 "[ ]" 1
15 2 1 U H3' 2 2 C H6 3.700 2.300 3.700 3.546 3.546 3.546 . 0 0 "[ ]" 1
16 3 1 U H1' 3 2 C H6 4.700 3.200 4.700 4.764 4.764 4.764 0.064 1 0 "[ ]" 1
17 3 1 U H3 3 2 C H1' 4.700 3.300 4.700 4.206 4.206 4.206 . 0 0 "[ ]" 1
18 3 1 U H2' 3 2 C H6 3.700 2.300 3.700 2.149 2.149 2.149 0.151 1 0 "[ ]" 1
19 3 1 U H2' 3 2 C H5 4.700 3.200 4.700 3.718 3.718 3.718 . 0 0 "[ ]" 1
20 3 1 U H5 3 2 C H41 4.700 3.200 4.700 4.732 4.732 4.732 0.032 1 0 "[ ]" 1
21 3 1 U H5 3 2 C H5 3.700 2.300 3.700 3.736 3.736 3.736 0.036 1 0 "[ ]" 1
22 3 1 U H3 3 2 C H41 4.700 3.200 4.700 4.094 4.094 4.094 . 0 0 "[ ]" 1
23 3 1 U H3' 3 2 C H6 3.700 2.300 3.700 3.539 3.539 3.539 . 0 0 "[ ]" 1
24 4 1 U H1' 4 2 C H6 4.700 3.200 4.700 4.768 4.768 4.768 0.068 1 0 "[ ]" 1
25 4 1 U H5 4 2 C H41 4.700 3.200 4.700 4.722 4.722 4.722 0.022 1 0 "[ ]" 1
26 4 1 U H2' 4 2 C H5 4.700 3.200 4.700 3.715 3.715 3.715 . 0 0 "[ ]" 1
27 4 1 U H3' 4 2 C H6 3.700 2.300 3.700 3.540 3.540 3.540 . 0 0 "[ ]" 1
28 4 1 U H5 4 2 C H5 3.700 2.300 3.700 3.740 3.740 3.740 0.040 1 0 "[ ]" 1
29 4 1 U H3 4 2 C H1' 4.700 3.300 4.700 4.226 4.226 4.226 . 0 0 "[ ]" 1
30 4 1 U H3 4 2 C H41 4.700 3.200 4.700 4.124 4.124 4.124 . 0 0 "[ ]" 1
31 4 1 U H2' 4 2 C H6 3.700 2.300 3.700 2.151 2.151 2.151 0.149 1 0 "[ ]" 1
32 1 2 C H3' 2 6 C H42 3.700 . 3.700 3.626 3.626 3.626 . 0 0 "[ ]" 1
33 1 2 C H42 2 6 C H3' 4.700 3.200 4.700 4.733 4.733 4.733 0.033 1 0 "[ ]" 1
34 1 2 C H2' 2 6 C H41 3.700 . 3.700 2.385 2.385 2.385 . 0 0 "[ ]" 1
35 1 2 C H1' 4 6 C H1' 4.200 2.700 4.200 4.157 4.157 4.157 . 0 0 "[ ]" 1
36 1 2 C H6 2 6 C H42 4.700 4.700 4.700 4.643 4.643 4.643 0.057 1 0 "[ ]" 1
37 1 6 C H42 2 2 C H6 4.700 4.700 4.700 4.628 4.628 4.628 0.072 1 0 "[ ]" 1
38 2 2 C H1' 3 6 C H1' 4.200 2.700 4.200 4.154 4.154 4.154 . 0 0 "[ ]" 1
39 1 6 C H42 2 2 C H3' 3.700 . 3.700 3.586 3.586 3.586 . 0 0 "[ ]" 1
40 1 6 C H3' 2 2 C H42 4.700 3.200 4.700 4.726 4.726 4.726 0.026 1 0 "[ ]" 1
41 1 6 C H41 2 2 C H2' 3.700 . 3.700 2.371 2.371 2.371 . 0 0 "[ ]" 1
42 3 2 C H42 4 6 C H3' 4.700 3.200 4.700 4.620 4.620 4.620 . 0 0 "[ ]" 1
43 2 6 C H1' 3 2 C H1' 4.200 2.700 4.200 4.181 4.181 4.181 . 0 0 "[ ]" 1
44 3 2 C H2' 4 6 C H41 3.700 . 3.700 2.177 2.177 2.177 . 0 0 "[ ]" 1
45 3 2 C H3' 4 6 C H42 3.700 . 3.700 3.422 3.422 3.422 . 0 0 "[ ]" 1
46 3 2 C H6 4 6 C H42 4.700 4.700 4.700 4.527 4.527 4.527 0.173 1 0 "[ ]" 1
47 3 6 C H42 4 2 C H6 4.700 4.700 4.700 4.628 4.628 4.628 0.072 1 0 "[ ]" 1
48 3 6 C H3' 4 2 C H42 4.700 3.200 4.700 4.716 4.716 4.716 0.016 1 0 "[ ]" 1
49 3 6 C H41 4 2 C H2' 3.700 . 3.700 2.364 2.364 2.364 . 0 0 "[ ]" 1
50 1 6 C H1' 4 2 C H1' 4.200 2.700 4.200 4.162 4.162 4.162 . 0 0 "[ ]" 1
51 3 6 C H42 4 2 C H3' 3.700 . 3.700 3.578 3.578 3.578 . 0 0 "[ ]" 1
52 1 3 C H6 2 5 C H42 . 3.200 3.700 3.483 3.483 3.483 . 0 0 "[ ]" 1
53 1 3 C H2' 4 5 C H2' 3.700 3.200 3.700 4.386 4.386 4.386 0.686 1 1 [+] 1
54 1 3 C H2' 2 5 C H41 3.700 . 3.700 2.810 2.810 2.810 . 0 0 "[ ]" 1
55 1 3 C H6 2 5 C H41 4.700 3.200 4.700 3.795 3.795 3.795 . 0 0 "[ ]" 1
56 1 3 C H2' 4 5 C H1' 3.700 3.200 3.700 3.449 3.449 3.449 . 0 0 "[ ]" 1
57 1 3 C H3' 2 5 C H42 4.700 3.200 4.700 4.329 4.329 4.329 . 0 0 "[ ]" 1
58 1 3 C H1' 4 5 C H1' 4.200 2.700 4.200 4.472 4.472 4.472 0.272 1 0 "[ ]" 1
59 1 3 C H41 2 5 C H2' 3.700 . 3.700 2.437 2.437 2.437 . 0 0 "[ ]" 1
60 1 3 C H41 2 5 C H6 3.700 2.300 4.200 3.835 3.835 3.835 . 0 0 "[ ]" 1
61 1 3 C H42 2 5 C H6 3.700 2.300 4.200 3.352 3.352 3.352 . 0 0 "[ ]" 1
62 1 3 C H1' 4 5 C H2' 3.700 2.300 3.700 3.489 3.489 3.489 . 0 0 "[ ]" 1
63 1 5 C H2' 2 3 C H41 3.700 . 3.700 2.503 2.503 2.503 . 0 0 "[ ]" 1
64 1 5 C H41 2 3 C H6 4.700 3.200 4.700 3.751 3.751 3.751 . 0 0 "[ ]" 1
65 2 3 C H1' 3 5 C H1' 4.200 2.700 4.200 4.422 4.422 4.422 0.222 1 0 "[ ]" 1
66 1 5 C H42 2 3 C H3' 4.700 3.200 4.700 4.355 4.355 4.355 . 0 0 "[ ]" 1
67 2 3 C H2' 3 5 C H2' 3.700 3.200 3.700 4.384 4.384 4.384 0.684 1 1 [+] 1
68 1 5 C H6 2 3 C H41 3.700 2.300 4.200 3.843 3.843 3.843 . 0 0 "[ ]" 1
69 2 3 C H2' 3 5 C H1' 3.700 3.200 3.700 3.381 3.381 3.381 . 0 0 "[ ]" 1
70 1 5 C H42 2 3 C H6 . 3.200 3.700 3.439 3.439 3.439 . 0 0 "[ ]" 1
71 1 5 C H41 2 3 C H2' 3.700 . 3.700 2.836 2.836 2.836 . 0 0 "[ ]" 1
72 2 3 C H1' 3 5 C H2' 3.700 2.300 3.700 3.481 3.481 3.481 . 0 0 "[ ]" 1
73 1 5 C H6 2 3 C H42 3.700 2.300 4.200 3.332 3.332 3.332 . 0 0 "[ ]" 1
74 3 3 C H41 4 5 C H6 3.700 2.300 4.200 3.852 3.852 3.852 . 0 0 "[ ]" 1
75 3 3 C H2' 4 5 C H41 3.700 . 3.700 3.100 3.100 3.100 . 0 0 "[ ]" 1
76 2 5 C H2' 3 3 C H2' 3.700 3.200 3.700 4.389 4.389 4.389 0.689 1 1 [+] 1
77 3 3 C H6 4 5 C H42 3.700 3.200 3.700 3.557 3.557 3.557 . 0 0 "[ ]" 1
78 2 5 C H1' 3 3 C H2' 3.700 3.200 3.700 3.351 3.351 3.351 . 0 0 "[ ]" 1
79 3 3 C H41 4 5 C H2' 3.700 . 3.700 2.546 2.546 2.546 . 0 0 "[ ]" 1
80 3 3 C H6 4 5 C H41 4.700 3.200 4.700 3.888 3.888 3.888 . 0 0 "[ ]" 1
81 3 3 C H42 4 5 C H6 3.700 2.300 4.200 3.304 3.304 3.304 . 0 0 "[ ]" 1
82 2 5 C H1' 3 3 C H1' 4.200 2.700 4.200 4.379 4.379 4.379 0.179 1 0 "[ ]" 1
83 3 3 C H3' 4 5 C H42 4.700 3.200 4.700 4.496 4.496 4.496 . 0 0 "[ ]" 1
84 2 5 C H2' 3 3 C H1' 3.700 2.300 3.700 3.472 3.472 3.472 . 0 0 "[ ]" 1
85 3 5 C H41 4 3 C H2' 3.700 . 3.700 2.822 2.822 2.822 . 0 0 "[ ]" 1
86 3 5 C H2' 4 3 C H41 3.700 . 3.700 2.492 2.492 2.492 . 0 0 "[ ]" 1
87 3 5 C H42 4 3 C H6 3.700 3.200 3.700 3.437 3.437 3.437 . 0 0 "[ ]" 1
88 3 5 C H42 4 3 C H3' 4.700 3.200 4.700 4.338 4.338 4.338 . 0 0 "[ ]" 1
89 1 5 C H2' 4 3 C H2' . 3.200 3.700 4.371 4.371 4.371 0.671 1 1 [+] 1
90 1 5 C H1' 4 3 C H1' 4.200 2.700 4.200 4.420 4.420 4.420 0.220 1 0 "[ ]" 1
91 1 5 C H1' 4 3 C H2' 3.700 3.200 3.700 3.369 3.369 3.369 . 0 0 "[ ]" 1
92 3 5 C H6 4 3 C H41 3.700 2.300 4.200 3.848 3.848 3.848 . 0 0 "[ ]" 1
93 1 5 C H2' 4 3 C H1' 3.700 2.300 3.700 3.478 3.478 3.478 . 0 0 "[ ]" 1
94 3 5 C H6 4 3 C H42 3.700 2.300 4.200 3.339 3.339 3.339 . 0 0 "[ ]" 1
95 3 5 C H41 4 3 C H6 4.700 3.200 4.700 3.745 3.745 3.745 . 0 0 "[ ]" 1
96 1 3 C H1' 4 6 C H6 4.700 3.300 4.700 4.057 4.057 4.057 . 0 0 "[ ]" 1
97 1 3 C H2' 4 6 C H1' 4.700 3.200 4.700 4.787 4.787 4.787 0.087 1 0 "[ ]" 1
98 2 3 C H1' 3 6 C H6 4.700 3.300 4.700 3.971 3.971 3.971 . 0 0 "[ ]" 1
99 2 3 C H2' 3 6 C H1' 4.700 3.200 4.700 4.781 4.781 4.781 0.081 1 0 "[ ]" 1
100 2 3 C H1' 3 6 C H1' 2.700 . 2.700 2.476 2.476 2.476 . 0 0 "[ ]" 1
101 2 6 C H1' 3 3 C H2' 4.700 3.200 4.700 4.762 4.762 4.762 0.062 1 0 "[ ]" 1
102 2 6 C H1' 3 3 C H1' 2.700 . 2.700 2.457 2.457 2.457 . 0 0 "[ ]" 1
103 2 6 C H6 3 3 C H1' 4.700 3.300 4.700 3.945 3.945 3.945 . 0 0 "[ ]" 1
104 1 6 C H1' 4 3 C H2' 4.700 3.200 4.700 4.777 4.777 4.777 0.077 1 0 "[ ]" 1
105 1 6 C H1' 4 3 C H1' 2.700 . 2.700 2.465 2.465 2.465 . 0 0 "[ ]" 1
106 1 6 C H6 4 3 C H1' 4.700 3.300 4.700 3.991 3.991 3.991 . 0 0 "[ ]" 1
107 1 4 C H1' 4 5 C H1' 2.700 . 2.700 2.583 2.583 2.583 . 0 0 "[ ]" 1
108 1 4 C N3 4 5 C N3 4.700 2.700 5.200 3.862 3.862 3.862 . 0 0 "[ ]" 1
109 1 4 C H5 2 5 C H42 4.700 3.200 4.700 3.227 3.227 3.227 . 0 0 "[ ]" 1
110 1 4 C H1' 4 5 C H6 4.700 3.200 4.700 4.720 4.720 4.720 0.020 1 0 "[ ]" 1
111 1 4 C H2' 4 5 C H1' 4.700 3.200 4.700 4.924 4.924 4.924 0.224 1 0 "[ ]" 1
112 1 4 C H4' 4 5 C H1' 4.700 3.200 4.700 3.562 3.562 3.562 . 0 0 "[ ]" 1
113 1 4 C N3 2 5 C N3 4.700 2.700 5.200 3.346 3.346 3.346 . 0 0 "[ ]" 1
114 1 4 C H42 2 5 C H6 3.700 2.300 3.700 3.570 3.570 3.570 . 0 0 "[ ]" 1
115 1 5 C H6 2 4 C H42 3.700 2.300 3.700 3.613 3.613 3.613 . 0 0 "[ ]" 1
116 1 5 C H42 2 4 C H5 4.700 3.200 4.700 3.266 3.266 3.266 . 0 0 "[ ]" 1
117 2 4 C H1' 3 5 C H6 4.700 3.200 4.700 4.711 4.711 4.711 0.011 1 0 "[ ]" 1
118 2 4 C H1' 3 5 C H1' 2.700 . 2.700 2.582 2.582 2.582 . 0 0 "[ ]" 1
119 2 4 C H2' 3 5 C H1' 4.700 3.200 4.700 4.944 4.944 4.944 0.244 1 0 "[ ]" 1
120 2 4 C N3 3 5 C N3 4.700 2.700 5.200 3.940 3.940 3.940 . 0 0 "[ ]" 1
121 2 4 C H4' 3 5 C H1' 4.700 3.200 4.700 3.716 3.716 3.716 . 0 0 "[ ]" 1
122 1 5 C N3 2 4 C N3 4.700 2.700 5.200 3.301 3.301 3.301 . 0 0 "[ ]" 1
123 2 5 C N3 3 4 C N3 4.700 2.700 5.200 3.983 3.983 3.983 . 0 0 "[ ]" 1
124 2 5 C H1' 3 4 C H4' 4.700 3.200 4.700 3.697 3.697 3.697 . 0 0 "[ ]" 1
125 3 4 C N3 4 5 C N3 4.700 2.700 5.200 3.201 3.201 3.201 . 0 0 "[ ]" 1
126 2 5 C H1' 3 4 C H1' 2.700 . 2.700 2.593 2.593 2.593 . 0 0 "[ ]" 1
127 3 4 C H42 4 5 C H6 3.700 2.300 3.700 3.730 3.730 3.730 0.030 1 0 "[ ]" 1
128 3 4 C H5 4 5 C H42 4.700 3.200 4.700 3.189 3.189 3.189 0.011 1 0 "[ ]" 1
129 2 5 C H6 3 4 C H1' 4.700 3.200 4.700 4.691 4.691 4.691 . 0 0 "[ ]" 1
130 1 5 C H1' 4 4 C H4' 4.700 3.200 4.700 3.691 3.691 3.691 . 0 0 "[ ]" 1
131 1 5 C H6 4 4 C H1' 4.700 3.200 4.700 4.708 4.708 4.708 0.008 1 0 "[ ]" 1
132 1 5 C H1' 4 4 C H2' 4.700 3.200 4.700 4.944 4.944 4.944 0.244 1 0 "[ ]" 1
133 1 5 C H1' 4 4 C H1' 2.700 . 2.700 2.589 2.589 2.589 . 0 0 "[ ]" 1
134 3 5 C N3 4 4 C N3 4.700 2.700 5.200 3.309 3.309 3.309 . 0 0 "[ ]" 1
135 3 5 C H42 4 4 C H5 4.700 3.200 4.700 3.265 3.265 3.265 . 0 0 "[ ]" 1
136 1 5 C N3 4 4 C N3 4.700 2.700 5.200 3.947 3.947 3.947 . 0 0 "[ ]" 1
137 3 5 C H6 4 4 C H42 3.700 2.300 3.700 3.607 3.607 3.607 . 0 0 "[ ]" 1
138 4 1 U H1' 4 1 U H2' 2.670 2.620 2.720 2.819 2.819 2.819 0.099 1 0 "[ ]" 1
139 3 1 U H1' 3 1 U H2' 2.670 2.620 2.720 2.817 2.817 2.817 0.097 1 0 "[ ]" 1
140 1 1 U H1' 1 1 U H2' 2.700 2.620 2.720 2.823 2.823 2.823 0.103 1 0 "[ ]" 1
141 2 1 U H1' 2 1 U H2' 2.670 2.620 2.720 2.819 2.819 2.819 0.099 1 0 "[ ]" 1
142 2 1 U H1' 2 1 U H3' 3.800 3.500 4.100 3.984 3.984 3.984 . 0 0 "[ ]" 1
143 3 1 U H1' 3 1 U H3' 3.800 3.500 4.100 3.982 3.982 3.982 . 0 0 "[ ]" 1
144 1 1 U H1' 1 1 U H3' 3.800 3.500 4.100 3.988 3.988 3.988 . 0 0 "[ ]" 1
145 4 1 U H1' 4 1 U H3' 3.800 3.500 4.100 3.983 3.983 3.983 . 0 0 "[ ]" 1
146 2 1 U H1' 2 1 U H6 3.400 3.300 3.500 3.617 3.617 3.617 0.117 1 0 "[ ]" 1
147 4 1 U H1' 4 1 U H6 3.400 3.300 3.500 3.615 3.615 3.615 0.115 1 0 "[ ]" 1
148 3 1 U H1' 3 1 U H6 3.400 3.300 3.500 3.615 3.615 3.615 0.115 1 0 "[ ]" 1
149 1 1 U H1' 1 1 U H6 3.400 3.300 3.500 3.614 3.614 3.614 0.114 1 0 "[ ]" 1
150 4 1 U H2' 4 1 U H6 3.600 3.500 3.700 3.427 3.427 3.427 0.073 1 0 "[ ]" 1
151 2 1 U H2' 2 1 U H6 3.600 3.500 3.700 3.424 3.424 3.424 0.076 1 0 "[ ]" 1
152 1 1 U H2' 1 1 U H6 3.600 3.500 3.700 3.433 3.433 3.433 0.067 1 0 "[ ]" 1
153 3 1 U H2' 3 1 U H6 3.600 3.500 3.700 3.431 3.431 3.431 0.069 1 0 "[ ]" 1
154 4 1 U H3' 4 1 U H6 3.000 2.900 3.300 3.322 3.322 3.322 0.022 1 0 "[ ]" 1
155 2 1 U H3' 2 1 U H6 3.000 2.900 3.300 3.315 3.315 3.315 0.015 1 0 "[ ]" 1
156 3 1 U H3' 3 1 U H6 3.000 2.900 3.300 3.324 3.324 3.324 0.024 1 0 "[ ]" 1
157 1 1 U H3' 1 1 U H6 3.000 2.900 3.300 3.318 3.318 3.318 0.018 1 0 "[ ]" 1
158 2 1 U H5' 2 1 U H6 2.600 2.600 52.600 2.939 2.939 2.939 . 0 0 "[ ]" 1
159 1 1 U H5' 1 1 U H6 2.600 2.600 52.600 2.912 2.912 2.912 . 0 0 "[ ]" 1
160 4 1 U H5' 4 1 U H6 2.600 2.600 52.600 2.971 2.971 2.971 . 0 0 "[ ]" 1
161 3 1 U H5' 3 1 U H6 2.600 2.600 52.600 2.959 2.959 2.959 . 0 0 "[ ]" 1
162 2 1 U H5'' 2 1 U H6 2.600 2.600 52.600 3.787 3.787 3.787 . 0 0 "[ ]" 1
163 1 1 U H5'' 1 1 U H6 2.600 2.600 52.600 3.770 3.770 3.770 . 0 0 "[ ]" 1
164 3 1 U H5'' 3 1 U H6 2.600 2.600 52.600 3.795 3.795 3.795 . 0 0 "[ ]" 1
165 4 1 U H5'' 4 1 U H6 2.600 2.600 52.600 3.788 3.788 3.788 . 0 0 "[ ]" 1
166 1 2 C H1' 1 2 C H2' 2.700 2.650 2.750 2.773 2.773 2.773 0.023 1 0 "[ ]" 1
167 3 2 C H1' 3 2 C H2' 2.700 2.650 2.750 2.783 2.783 2.783 0.033 1 0 "[ ]" 1
168 2 2 C H1' 2 2 C H2' 2.700 2.650 2.750 2.767 2.767 2.767 0.017 1 0 "[ ]" 1
169 4 2 C H1' 4 2 C H2' 2.700 2.650 2.750 2.768 2.768 2.768 0.018 1 0 "[ ]" 1
170 4 2 C H1' 4 2 C H3' 3.800 3.700 3.900 3.892 3.892 3.892 . 0 0 "[ ]" 1
171 1 2 C H1' 1 2 C H3' 3.800 3.700 3.900 3.895 3.895 3.895 . 0 0 "[ ]" 1
172 3 2 C H1' 3 2 C H3' 3.800 3.700 3.900 3.899 3.899 3.899 . 0 0 "[ ]" 1
173 2 2 C H1' 2 2 C H3' 3.800 3.700 3.900 3.889 3.889 3.889 . 0 0 "[ ]" 1
174 4 2 C H2' 4 2 C H3' 2.600 2.300 2.700 2.275 2.275 2.275 0.025 1 0 "[ ]" 1
175 3 2 C H2' 3 2 C H3' 2.600 2.300 2.700 2.269 2.269 2.269 0.031 1 0 "[ ]" 1
176 2 2 C H2' 2 2 C H3' 2.600 2.300 2.700 2.275 2.275 2.275 0.025 1 0 "[ ]" 1
177 1 2 C H2' 1 2 C H3' 2.600 2.300 2.700 2.275 2.275 2.275 0.025 1 0 "[ ]" 1
178 3 2 C H42 3 2 C H6 4.700 4.700 54.700 4.660 4.660 4.660 0.040 1 0 "[ ]" 1
179 2 2 C H42 2 2 C H6 4.700 4.700 54.700 4.652 4.652 4.652 0.048 1 0 "[ ]" 1
180 1 2 C H42 1 2 C H6 4.700 4.700 54.700 4.651 4.651 4.651 0.049 1 0 "[ ]" 1
181 4 2 C H42 4 2 C H6 4.700 4.700 54.700 4.651 4.651 4.651 0.049 1 0 "[ ]" 1
182 2 2 C H1' 2 2 C H6 3.600 3.300 3.700 3.659 3.659 3.659 . 0 0 "[ ]" 1
183 3 2 C H1' 3 2 C H6 3.600 3.300 3.700 3.657 3.657 3.657 . 0 0 "[ ]" 1
184 1 2 C H1' 1 2 C H6 3.600 3.300 3.700 3.667 3.667 3.667 . 0 0 "[ ]" 1
185 4 2 C H1' 4 2 C H6 3.600 3.300 3.700 3.660 3.660 3.660 . 0 0 "[ ]" 1
186 2 2 C H2' 2 2 C H6 4.000 3.600 4.200 3.509 3.509 3.509 0.091 1 0 "[ ]" 1
187 4 2 C H2' 4 2 C H6 4.000 3.600 4.200 3.502 3.502 3.502 0.098 1 0 "[ ]" 1
188 3 2 C H2' 3 2 C H6 4.000 3.600 4.200 3.497 3.497 3.497 0.103 1 0 "[ ]" 1
189 1 2 C H2' 1 2 C H6 4.000 3.600 4.300 3.481 3.481 3.481 0.119 1 0 "[ ]" 1
190 1 2 C H3' 1 2 C H6 2.600 2.500 2.700 2.775 2.775 2.775 0.075 1 0 "[ ]" 1
191 3 2 C H3' 3 2 C H6 2.600 2.500 2.700 2.861 2.861 2.861 0.161 1 0 "[ ]" 1
192 4 2 C H3' 4 2 C H6 2.600 2.500 2.700 2.783 2.783 2.783 0.083 1 0 "[ ]" 1
193 2 2 C H3' 2 2 C H6 2.600 2.500 2.700 2.785 2.785 2.785 0.085 1 0 "[ ]" 1
194 4 2 C H5' 4 2 C H6 2.600 2.600 52.600 3.464 3.464 3.464 . 0 0 "[ ]" 1
195 3 2 C H5' 3 2 C H6 2.600 2.600 52.600 3.552 3.552 3.552 . 0 0 "[ ]" 1
196 1 2 C H5' 1 2 C H6 2.600 2.600 52.600 3.463 3.463 3.463 . 0 0 "[ ]" 1
197 2 2 C H5' 2 2 C H6 2.600 2.600 52.600 3.491 3.491 3.491 . 0 0 "[ ]" 1
198 1 3 C H1' 1 3 C H2' 2.780 2.730 2.830 2.752 2.752 2.752 . 0 0 "[ ]" 1
199 3 3 C H1' 3 3 C H2' 2.780 2.730 2.830 2.755 2.755 2.755 . 0 0 "[ ]" 1
200 2 3 C H1' 2 3 C H2' 2.780 2.730 2.830 2.755 2.755 2.755 . 0 0 "[ ]" 1
201 4 3 C H1' 4 3 C H2' 2.780 2.730 2.830 2.754 2.754 2.754 . 0 0 "[ ]" 1
202 2 3 C H1' 2 3 C H3' 4.100 4.000 4.200 3.938 3.938 3.938 0.062 1 0 "[ ]" 1
203 1 3 C H1' 1 3 C H3' 4.100 4.000 4.200 3.935 3.935 3.935 0.065 1 0 "[ ]" 1
204 3 3 C H1' 3 3 C H3' 4.100 4.000 4.200 3.939 3.939 3.939 0.061 1 0 "[ ]" 1
205 4 3 C H1' 4 3 C H3' 4.100 4.000 4.200 3.938 3.938 3.938 0.062 1 0 "[ ]" 1
206 1 3 C H2' 1 3 C H4' 3.700 2.300 3.700 3.933 3.933 3.933 0.233 1 0 "[ ]" 1
207 3 3 C H2' 3 3 C H4' 3.700 2.300 3.700 3.939 3.939 3.939 0.239 1 0 "[ ]" 1
208 4 3 C H2' 4 3 C H4' 3.700 2.300 3.700 3.943 3.943 3.943 0.243 1 0 "[ ]" 1
209 2 3 C H2' 2 3 C H4' 3.700 2.300 3.700 3.940 3.940 3.940 0.240 1 0 "[ ]" 1
210 1 3 C H2' 1 3 C H6 . 3.200 3.400 2.889 2.889 2.889 0.311 1 0 "[ ]" 1
211 3 3 C H2' 3 3 C H6 . 3.200 3.400 2.903 2.903 2.903 0.297 1 0 "[ ]" 1
212 2 3 C H2' 2 3 C H6 . 3.200 3.400 2.878 2.878 2.878 0.322 1 0 "[ ]" 1
213 4 3 C H2' 4 3 C H6 . 3.200 3.400 2.883 2.883 2.883 0.317 1 0 "[ ]" 1
214 3 3 C H1' 3 3 C H6 3.700 3.600 3.800 3.751 3.751 3.751 . 0 0 "[ ]" 1
215 2 3 C H1' 2 3 C H6 3.700 3.600 3.800 3.754 3.754 3.754 . 0 0 "[ ]" 1
216 4 3 C H1' 4 3 C H6 3.700 3.600 3.800 3.754 3.754 3.754 . 0 0 "[ ]" 1
217 1 3 C H1' 1 3 C H6 3.700 3.600 3.800 3.754 3.754 3.754 . 0 0 "[ ]" 1
218 1 3 C H3' 1 3 C H6 2.400 2.300 2.500 2.247 2.247 2.247 0.053 1 0 "[ ]" 1
219 3 3 C H3' 3 3 C H6 2.400 2.300 2.500 2.252 2.252 2.252 0.048 1 0 "[ ]" 1
220 4 3 C H3' 4 3 C H6 2.400 2.300 2.500 2.261 2.261 2.261 0.039 1 0 "[ ]" 1
221 2 3 C H3' 2 3 C H6 2.400 2.300 2.500 2.265 2.265 2.265 0.035 1 0 "[ ]" 1
222 2 3 C H42 2 3 C H6 4.700 4.700 54.700 4.619 4.619 4.619 0.081 1 0 "[ ]" 1
223 4 3 C H42 4 3 C H6 4.700 4.700 54.700 4.619 4.619 4.619 0.081 1 0 "[ ]" 1
224 3 3 C H42 3 3 C H6 4.700 4.700 54.700 4.621 4.621 4.621 0.079 1 0 "[ ]" 1
225 1 3 C H42 1 3 C H6 4.700 4.700 54.700 4.616 4.616 4.616 0.084 1 0 "[ ]" 1
226 1 3 C H3' 1 3 C N3 4.700 4.200 54.700 5.571 5.571 5.571 . 0 0 "[ ]" 1
227 1 4 C H1' 1 4 C H2' 2.780 2.730 2.830 2.781 2.781 2.781 . 0 0 "[ ]" 1
228 4 4 C H1' 4 4 C H2' 2.780 2.730 2.830 2.778 2.778 2.778 . 0 0 "[ ]" 1
229 3 4 C H1' 3 4 C H2' 2.780 2.730 2.830 2.784 2.784 2.784 . 0 0 "[ ]" 1
230 2 4 C H1' 2 4 C H2' 2.780 2.730 2.830 2.780 2.780 2.780 . 0 0 "[ ]" 1
231 2 4 C H1' 2 4 C H3' 4.000 3.900 4.100 3.976 3.976 3.976 . 0 0 "[ ]" 1
232 4 4 C H1' 4 4 C H3' 4.000 3.900 4.100 3.976 3.976 3.976 . 0 0 "[ ]" 1
233 3 4 C H1' 3 4 C H3' 4.000 3.900 4.100 3.968 3.968 3.968 . 0 0 "[ ]" 1
234 1 4 C H1' 1 4 C H3' 4.000 3.900 4.100 3.976 3.976 3.976 . 0 0 "[ ]" 1
235 2 4 C H2' 3 4 C H2' 1.800 . 51.800 5.524 5.524 5.524 . 0 0 "[ ]" 1
236 1 4 C H2' 4 4 C H2' 1.800 . 51.800 5.558 5.558 5.558 . 0 0 "[ ]" 1
237 1 4 C H2' 1 4 C H3' 2.600 2.400 2.700 2.280 2.280 2.280 0.120 1 0 "[ ]" 1
238 2 4 C H2' 2 4 C H3' 2.600 2.400 2.700 2.279 2.279 2.279 0.121 1 0 "[ ]" 1
239 3 4 C H2' 3 4 C H3' 2.600 2.400 2.700 2.280 2.280 2.280 0.120 1 0 "[ ]" 1
240 4 4 C H2' 4 4 C H3' 2.600 2.400 2.700 2.280 2.280 2.280 0.120 1 0 "[ ]" 1
241 3 4 C H2' 4 4 C H42 3.700 . 3.700 2.722 2.722 2.722 . 0 0 "[ ]" 1
242 1 4 C H42 2 4 C H2' 3.700 . 3.700 2.695 2.695 2.695 . 0 0 "[ ]" 1
243 1 4 C H2' 2 4 C H42 3.700 . 3.700 2.714 2.714 2.714 . 0 0 "[ ]" 1
244 3 4 C H42 4 4 C H2' 3.700 . 3.700 2.668 2.668 2.668 . 0 0 "[ ]" 1
245 1 4 C H3' 2 4 C H42 4.700 3.200 4.700 4.070 4.070 4.070 . 0 0 "[ ]" 1
246 1 4 C H42 2 4 C H3' 4.700 3.200 4.700 4.008 4.008 4.008 . 0 0 "[ ]" 1
247 3 4 C H3' 4 4 C H42 4.700 3.200 4.700 4.080 4.080 4.080 . 0 0 "[ ]" 1
248 3 4 C H42 4 4 C H3' 4.700 3.200 4.700 3.988 3.988 3.988 . 0 0 "[ ]" 1
249 3 4 C H41 4 4 C H2' 3.700 . 3.700 2.418 2.418 2.418 . 0 0 "[ ]" 1
250 1 4 C H41 2 4 C H2' 3.700 . 3.700 2.431 2.431 2.431 . 0 0 "[ ]" 1
251 3 4 C H2' 4 4 C H41 3.700 . 3.700 2.487 2.487 2.487 . 0 0 "[ ]" 1
252 1 4 C H2' 2 4 C H41 3.700 . 3.700 2.504 2.504 2.504 . 0 0 "[ ]" 1
253 1 4 C H41 2 4 C H3' 4.700 4.200 54.700 4.505 4.505 4.505 . 0 0 "[ ]" 1
254 3 4 C H3' 4 4 C H41 4.700 4.200 54.700 4.578 4.578 4.578 . 0 0 "[ ]" 1
255 1 4 C H3' 2 4 C H41 4.700 4.200 54.700 4.591 4.591 4.591 . 0 0 "[ ]" 1
256 3 4 C H41 4 4 C H3' 4.700 4.200 54.700 4.499 4.499 4.499 . 0 0 "[ ]" 1
257 4 4 C H1' 4 4 C H6 3.700 3.600 3.800 3.751 3.751 3.751 . 0 0 "[ ]" 1
258 2 4 C H1' 2 4 C H6 3.700 3.600 3.800 3.750 3.750 3.750 . 0 0 "[ ]" 1
259 3 4 C H1' 3 4 C H6 3.700 3.600 3.800 3.751 3.751 3.751 . 0 0 "[ ]" 1
260 1 4 C H1' 1 4 C H6 3.700 3.600 3.800 3.748 3.748 3.748 . 0 0 "[ ]" 1
261 4 4 C H2' 4 4 C H6 2.800 2.600 3.000 2.565 2.565 2.565 0.035 1 0 "[ ]" 1
262 1 4 C H2' 1 4 C H6 2.800 2.600 3.000 2.560 2.560 2.560 0.040 1 0 "[ ]" 1
263 3 4 C H2' 3 4 C H6 2.800 2.600 3.000 2.544 2.544 2.544 0.056 1 0 "[ ]" 1
264 2 4 C H2' 2 4 C H6 2.800 2.600 3.000 2.558 2.558 2.558 0.042 1 0 "[ ]" 1
265 2 4 C H3' 2 4 C H6 2.400 2.300 2.500 2.254 2.254 2.254 0.046 1 0 "[ ]" 1
266 3 4 C H3' 3 4 C H6 2.400 2.300 2.500 2.271 2.271 2.271 0.029 1 0 "[ ]" 1
267 4 4 C H3' 4 4 C H6 2.400 2.300 2.500 2.254 2.254 2.254 0.046 1 0 "[ ]" 1
268 1 4 C H3' 1 4 C H6 2.400 2.300 2.500 2.266 2.266 2.266 0.034 1 0 "[ ]" 1
269 1 4 C N3 2 4 C H3' 4.700 4.200 54.700 6.662 6.662 6.662 . 0 0 "[ ]" 1
270 1 4 C H3' 1 4 C N3 4.700 4.200 54.700 5.684 5.684 5.684 . 0 0 "[ ]" 1
271 4 5 C H1' 4 5 C H2' 2.600 2.550 2.650 2.769 2.769 2.769 0.119 1 0 "[ ]" 1
272 1 5 C H1' 1 5 C H2' 2.600 2.550 2.650 2.779 2.779 2.779 0.129 1 0 "[ ]" 1
273 3 5 C H1' 3 5 C H2' 2.600 2.550 2.650 2.781 2.781 2.781 0.131 1 0 "[ ]" 1
274 2 5 C H1' 2 5 C H2' 2.600 2.550 2.650 2.776 2.776 2.776 0.126 1 0 "[ ]" 1
275 1 5 C H1' 1 5 C H3' 3.700 3.600 3.900 3.937 3.937 3.937 0.037 1 0 "[ ]" 1
276 2 5 C H1' 2 5 C H3' 3.700 3.600 3.900 3.942 3.942 3.942 0.042 1 0 "[ ]" 1
277 3 5 C H1' 3 5 C H3' 3.700 3.600 3.900 3.936 3.936 3.936 0.036 1 0 "[ ]" 1
278 4 5 C H1' 4 5 C H3' 3.700 3.600 3.900 3.928 3.928 3.928 0.028 1 0 "[ ]" 1
279 2 5 C H2' 2 5 C H5 4.700 4.200 54.700 4.751 4.751 4.751 . 0 0 "[ ]" 1
280 1 5 C H2' 1 5 C H5 4.700 4.200 54.700 4.748 4.748 4.748 . 0 0 "[ ]" 1
281 4 5 C H2' 4 5 C H5 4.700 4.200 54.700 4.738 4.738 4.738 . 0 0 "[ ]" 1
282 3 5 C H2' 3 5 C H5 4.700 4.200 54.700 4.745 4.745 4.745 . 0 0 "[ ]" 1
283 3 5 C H1' 3 5 C H6 3.700 3.600 3.800 3.726 3.726 3.726 . 0 0 "[ ]" 1
284 4 5 C H1' 4 5 C H6 3.700 3.600 3.800 3.729 3.729 3.729 . 0 0 "[ ]" 1
285 2 5 C H1' 2 5 C H6 3.700 3.600 3.800 3.727 3.727 3.727 . 0 0 "[ ]" 1
286 1 5 C H1' 1 5 C H6 3.700 3.600 3.800 3.725 3.725 3.725 . 0 0 "[ ]" 1
287 3 5 C H3' 3 5 C H6 2.400 2.300 2.500 2.496 2.496 2.496 . 0 0 "[ ]" 1
288 2 5 C H3' 2 5 C H6 2.400 2.300 2.500 2.488 2.488 2.488 . 0 0 "[ ]" 1
289 1 5 C H3' 1 5 C H6 2.400 2.300 2.500 2.485 2.485 2.485 . 0 0 "[ ]" 1
290 4 5 C H3' 4 5 C H6 2.400 2.300 2.500 2.392 2.392 2.392 . 0 0 "[ ]" 1
291 1 5 C H2' 1 5 C N3 4.700 4.200 54.700 4.243 4.243 4.243 . 0 0 "[ ]" 1
292 1 5 C N3 3 5 C H2' 4.700 4.200 54.700 6.000 6.000 6.000 . 0 0 "[ ]" 1
293 2 6 C H1' 2 6 C H2' 2.700 2.650 2.750 2.811 2.811 2.811 0.061 1 0 "[ ]" 1
294 3 6 C H1' 3 6 C H2' 2.700 2.650 2.750 2.811 2.811 2.811 0.061 1 0 "[ ]" 1
295 4 6 C H1' 4 6 C H2' 2.700 2.650 2.750 2.815 2.815 2.815 0.065 1 0 "[ ]" 1
296 1 6 C H1' 1 6 C H2' 2.700 2.650 2.750 2.810 2.810 2.810 0.060 1 0 "[ ]" 1
297 4 6 C H1' 4 6 C H3' 4.200 4.100 4.300 3.986 3.986 3.986 0.114 1 0 "[ ]" 1
298 1 6 C H1' 1 6 C H3' 4.200 4.100 4.300 3.984 3.984 3.984 0.116 1 0 "[ ]" 1
299 3 6 C H1' 3 6 C H3' 4.200 4.100 4.300 3.986 3.986 3.986 0.114 1 0 "[ ]" 1
300 2 6 C H1' 2 6 C H3' 4.200 4.100 4.300 3.984 3.984 3.984 0.116 1 0 "[ ]" 1
301 2 6 C H1' 2 6 C H6 3.700 3.600 3.800 3.711 3.711 3.711 . 0 0 "[ ]" 1
302 1 6 C H1' 1 6 C H6 3.700 3.600 3.800 3.710 3.710 3.710 . 0 0 "[ ]" 1
303 4 6 C H1' 4 6 C H6 3.700 3.600 3.800 3.714 3.714 3.714 . 0 0 "[ ]" 1
304 3 6 C H1' 3 6 C H6 3.700 3.600 3.800 3.708 3.708 3.708 . 0 0 "[ ]" 1
305 2 6 C H2' 2 6 C H6 2.700 2.600 2.800 2.879 2.879 2.879 0.079 1 0 "[ ]" 1
306 1 6 C H2' 1 6 C H6 2.700 2.600 2.800 2.839 2.839 2.839 0.039 1 0 "[ ]" 1
307 4 6 C H2' 4 6 C H6 2.700 2.600 2.800 2.855 2.855 2.855 0.055 1 0 "[ ]" 1
308 3 6 C H2' 3 6 C H6 2.700 2.600 2.800 2.842 2.842 2.842 0.042 1 0 "[ ]" 1
309 3 6 C H3' 3 6 C H6 2.500 2.400 2.600 2.527 2.527 2.527 . 0 0 "[ ]" 1
310 4 6 C H3' 4 6 C H6 2.500 2.400 2.600 2.557 2.557 2.557 . 0 0 "[ ]" 1
311 1 6 C H3' 1 6 C H6 2.500 2.400 2.600 2.517 2.517 2.517 . 0 0 "[ ]" 1
312 2 6 C H3' 2 6 C H6 2.500 2.400 2.600 2.576 2.576 2.576 . 0 0 "[ ]" 1
313 1 1 U H5 1 2 C H3' 4.700 4.700 54.700 7.957 7.957 7.957 . 0 0 "[ ]" 1
314 1 1 U H3 1 2 C H42 4.300 2.800 54.300 4.675 4.675 4.675 . 0 0 "[ ]" 1
315 1 1 U H3 3 2 C H3' 4.700 4.700 54.700 8.387 8.387 8.387 . 0 0 "[ ]" 1
316 1 1 U H1' 1 2 C H5 4.700 4.700 54.700 5.981 5.981 5.981 . 0 0 "[ ]" 1
317 1 1 U H5 3 2 C H1' 4.700 4.700 54.700 7.205 7.205 7.205 . 0 0 "[ ]" 1
318 1 1 U H5 1 2 C H6 4.700 4.700 54.700 5.226 5.226 5.226 . 0 0 "[ ]" 1
319 1 1 U H3 3 2 C H42 4.300 2.800 54.300 4.589 4.589 4.589 . 0 0 "[ ]" 1
320 1 1 U H3 1 2 C H3' 4.700 4.700 54.700 6.739 6.739 6.739 . 0 0 "[ ]" 1
321 1 1 U H3' 1 2 C H3' 4.700 4.700 54.700 5.492 5.492 5.492 . 0 0 "[ ]" 1
322 1 1 U H6 1 2 C H6 4.700 4.700 54.700 4.684 4.684 4.684 0.016 1 0 "[ ]" 1
323 1 1 U H1' 1 2 C H3' 4.700 4.700 54.700 6.881 6.881 6.881 . 0 0 "[ ]" 1
324 1 1 U H3 1 2 C H2' 4.700 4.700 54.700 5.738 5.738 5.738 . 0 0 "[ ]" 1
325 1 1 U H3 3 2 C H2' 4.700 4.700 54.700 7.095 7.095 7.095 . 0 0 "[ ]" 1
326 1 1 U H1' 1 2 C H1' 4.700 4.700 54.700 5.073 5.073 5.073 . 0 0 "[ ]" 1
327 2 1 U H1' 2 2 C H5 4.700 4.700 54.700 5.891 5.891 5.891 . 0 0 "[ ]" 1
328 2 1 U H3' 2 2 C H3' 4.700 4.700 54.700 5.540 5.540 5.540 . 0 0 "[ ]" 1
329 2 1 U H1' 2 2 C H1' 4.700 4.700 54.700 5.048 5.048 5.048 . 0 0 "[ ]" 1
330 3 1 U H5 3 2 C H3' 4.700 4.700 54.700 8.064 8.064 8.064 . 0 0 "[ ]" 1
331 1 2 C H1' 3 1 U H5 4.700 4.700 54.700 7.136 7.136 7.136 . 0 0 "[ ]" 1
332 3 1 U H1' 3 2 C H5 4.700 4.700 54.700 5.899 5.899 5.899 . 0 0 "[ ]" 1
333 3 1 U H6 3 2 C H6 4.700 4.700 54.700 4.677 4.677 4.677 0.023 1 0 "[ ]" 1
334 3 1 U H3' 3 2 C H3' 4.700 4.700 54.700 5.572 5.572 5.572 . 0 0 "[ ]" 1
335 3 1 U H1' 3 2 C H3' 4.700 4.700 54.700 6.867 6.867 6.867 . 0 0 "[ ]" 1
336 3 1 U H5 3 2 C H6 4.700 4.700 54.700 5.251 5.251 5.251 . 0 0 "[ ]" 1
337 2 2 C H1' 4 1 U H5 4.700 4.700 54.700 7.137 7.137 7.137 . 0 0 "[ ]" 1
338 4 1 U H5 4 2 C H6 4.700 4.700 54.700 5.251 5.251 5.251 . 0 0 "[ ]" 1
339 4 1 U H1' 4 2 C H3' 4.700 4.700 54.700 6.845 6.845 6.845 . 0 0 "[ ]" 1
340 4 1 U H3' 4 2 C H3' 4.700 4.700 54.700 5.525 5.525 5.525 . 0 0 "[ ]" 1
341 4 1 U H5 4 2 C H3' 4.700 4.700 54.700 7.977 7.977 7.977 . 0 0 "[ ]" 1
342 4 1 U H1' 4 2 C H5 4.700 4.700 54.700 5.901 5.901 5.901 . 0 0 "[ ]" 1
343 4 1 U H6 4 2 C H6 4.700 4.700 54.700 4.671 4.671 4.671 0.029 1 0 "[ ]" 1
344 1 1 U H5 2 6 C H6 4.700 4.700 54.700 8.393 8.393 8.393 . 0 0 "[ ]" 1
345 1 1 U H3' 2 6 C H42 4.700 4.700 54.700 7.952 7.952 7.952 . 0 0 "[ ]" 1
346 1 1 U H5 2 6 C H2' 4.700 4.700 54.700 6.883 6.883 6.883 . 0 0 "[ ]" 1
347 1 1 U H5 2 6 C H5 4.700 4.700 54.700 8.160 8.160 8.160 . 0 0 "[ ]" 1
348 1 1 U H2' 2 6 C H42 4.700 4.700 54.700 6.826 6.826 6.826 . 0 0 "[ ]" 1
349 1 6 C H42 2 1 U H2' 4.700 4.700 54.700 6.756 6.756 6.756 . 0 0 "[ ]" 1
350 1 6 C H2' 2 1 U H5 4.700 4.700 54.700 6.856 6.856 6.856 . 0 0 "[ ]" 1
351 1 6 C H6 2 1 U H5 4.700 4.700 54.700 8.296 8.296 8.296 . 0 0 "[ ]" 1
352 1 6 C H5 2 1 U H5 4.700 4.700 54.700 8.058 8.058 8.058 . 0 0 "[ ]" 1
353 1 6 C H42 2 1 U H3' 4.700 4.700 54.700 7.930 7.930 7.930 . 0 0 "[ ]" 1
354 3 1 U H2' 4 6 C H42 4.700 4.700 54.700 6.630 6.630 6.630 . 0 0 "[ ]" 1
355 3 1 U H5 4 6 C H6 4.700 4.700 54.700 8.335 8.335 8.335 . 0 0 "[ ]" 1
356 3 1 U H5 4 6 C H2' 4.700 4.700 54.700 6.878 6.878 6.878 . 0 0 "[ ]" 1
357 3 1 U H5 4 6 C H5 4.700 4.700 54.700 8.100 8.100 8.100 . 0 0 "[ ]" 1
358 3 1 U H3' 4 6 C H42 4.700 4.700 54.700 7.885 7.885 7.885 . 0 0 "[ ]" 1
359 3 6 C H6 4 1 U H5 4.700 4.700 54.700 8.312 8.312 8.312 . 0 0 "[ ]" 1
360 3 6 C H42 4 1 U H3' 4.700 4.700 54.700 7.920 7.920 7.920 . 0 0 "[ ]" 1
361 3 6 C H2' 4 1 U H5 4.700 4.700 54.700 6.847 6.847 6.847 . 0 0 "[ ]" 1
362 3 6 C H5 4 1 U H5 4.700 4.700 54.700 8.082 8.082 8.082 . 0 0 "[ ]" 1
363 3 6 C H42 4 1 U H2' 4.700 4.700 54.700 6.760 6.760 6.760 . 0 0 "[ ]" 1
364 1 1 U H5 1 2 C H42 4.000 4.000 54.000 3.879 3.879 3.879 0.121 1 0 "[ ]" 1
365 1 1 U H3 1 2 C H5 3.700 2.300 53.700 4.539 4.539 4.539 . 0 0 "[ ]" 1
366 1 2 C H5 3 1 U H3 4.700 4.700 54.700 5.492 5.492 5.492 . 0 0 "[ ]" 1
367 2 1 U H5 2 2 C H42 4.000 4.000 54.000 3.866 3.866 3.866 0.134 1 0 "[ ]" 1
368 2 1 U H3 2 2 C H5 3.700 2.300 53.700 4.490 4.490 4.490 . 0 0 "[ ]" 1
369 2 2 C H5 4 1 U H3 4.700 4.700 54.700 5.505 5.505 5.505 . 0 0 "[ ]" 1
370 3 1 U H3 3 2 C H5 3.700 2.300 53.700 4.485 4.485 4.485 . 0 0 "[ ]" 1
371 1 1 U H3 3 2 C H5 4.700 4.700 54.700 5.474 5.474 5.474 . 0 0 "[ ]" 1
372 3 1 U H5 3 2 C H42 4.000 4.000 54.000 3.859 3.859 3.859 0.141 1 0 "[ ]" 1
373 4 1 U H5 4 2 C H42 4.000 4.000 54.000 3.866 3.866 3.866 0.134 1 0 "[ ]" 1
374 2 1 U H3 4 2 C H5 4.700 4.700 54.700 5.496 5.496 5.496 . 0 0 "[ ]" 1
375 4 1 U H3 4 2 C H5 3.700 2.300 53.700 4.507 4.507 4.507 . 0 0 "[ ]" 1
376 1 2 C H2' 4 6 C H2' 1.800 . 51.800 4.923 4.923 4.923 . 0 0 "[ ]" 1
377 1 2 C H6 2 6 C H41 4.700 4.700 54.700 4.897 4.897 4.897 . 0 0 "[ ]" 1
378 1 2 C H3' 2 6 C H5 4.700 4.700 54.700 5.494 5.494 5.494 . 0 0 "[ ]" 1
379 1 2 C H42 2 6 C H2' 3.700 2.200 53.700 3.370 3.370 3.370 . 0 0 "[ ]" 1
380 1 2 C H41 2 6 C H2' 3.700 . 53.700 3.067 3.067 3.067 . 0 0 "[ ]" 1
381 1 2 C H41 2 6 C H3' 4.700 4.700 54.700 5.068 5.068 5.068 . 0 0 "[ ]" 1
382 1 2 C H3' 4 6 C H1' 4.700 4.700 54.700 5.384 5.384 5.384 . 0 0 "[ ]" 1
383 1 6 C H5 2 2 C H3' 4.700 4.700 54.700 5.444 5.444 5.444 . 0 0 "[ ]" 1
384 2 2 C H2' 3 6 C H2' 1.800 . 51.800 4.947 4.947 4.947 . 0 0 "[ ]" 1
385 1 6 C H2' 2 2 C H42 3.700 2.200 53.700 3.393 3.393 3.393 . 0 0 "[ ]" 1
386 2 2 C H3' 3 6 C H1' 4.700 4.700 54.700 5.387 5.387 5.387 . 0 0 "[ ]" 1
387 1 6 C H2' 2 2 C H41 3.700 . 53.700 3.045 3.045 3.045 . 0 0 "[ ]" 1
388 1 6 C H41 2 2 C H6 4.700 4.700 54.700 4.913 4.913 4.913 . 0 0 "[ ]" 1
389 1 6 C H3' 2 2 C H41 4.700 4.700 54.700 5.028 5.028 5.028 . 0 0 "[ ]" 1
390 2 6 C H1' 3 2 C H3' 4.700 4.700 54.700 5.560 5.560 5.560 . 0 0 "[ ]" 1
391 3 2 C H42 4 6 C H2' 3.700 2.200 53.700 3.333 3.333 3.333 . 0 0 "[ ]" 1
392 3 2 C H41 4 6 C H3' 4.700 4.700 54.700 4.895 4.895 4.895 . 0 0 "[ ]" 1
393 3 2 C H3' 4 6 C H5 4.700 4.700 54.700 5.215 5.215 5.215 . 0 0 "[ ]" 1
394 3 2 C H6 4 6 C H41 4.700 4.700 54.700 4.913 4.913 4.913 . 0 0 "[ ]" 1
395 3 2 C H41 4 6 C H2' 3.700 . 53.700 2.924 2.924 2.924 . 0 0 "[ ]" 1
396 3 6 C H41 4 2 C H6 4.700 4.700 54.700 4.904 4.904 4.904 . 0 0 "[ ]" 1
397 3 6 C H2' 4 2 C H42 3.700 2.200 53.700 3.373 3.373 3.373 . 0 0 "[ ]" 1
398 3 6 C H2' 4 2 C H41 3.700 . 53.700 3.042 3.042 3.042 . 0 0 "[ ]" 1
399 3 6 C H3' 4 2 C H41 4.700 4.700 54.700 5.032 5.032 5.032 . 0 0 "[ ]" 1
400 1 6 C H1' 4 2 C H3' 4.700 4.700 54.700 5.389 5.389 5.389 . 0 0 "[ ]" 1
401 3 6 C H5 4 2 C H3' 4.700 4.700 54.700 5.437 5.437 5.437 . 0 0 "[ ]" 1
402 1 2 C H2' 1 3 C H6 4.700 4.700 54.700 4.642 4.642 4.642 0.058 1 0 "[ ]" 1
403 1 2 C H2' 1 3 C H1' 4.700 4.700 54.700 5.045 5.045 5.045 . 0 0 "[ ]" 1
404 2 2 C H2' 2 3 C H1' 4.700 4.700 54.700 5.045 5.045 5.045 . 0 0 "[ ]" 1
405 2 2 C H2' 2 3 C H6 4.700 4.700 54.700 4.628 4.628 4.628 0.072 1 0 "[ ]" 1
406 3 2 C H2' 3 3 C H6 4.700 4.700 54.700 4.639 4.639 4.639 0.061 1 0 "[ ]" 1
407 3 2 C H2' 3 3 C H1' 4.700 4.700 54.700 5.179 5.179 5.179 . 0 0 "[ ]" 1
408 4 2 C H2' 4 3 C H1' 4.700 4.700 54.700 5.034 5.034 5.034 . 0 0 "[ ]" 1
409 4 2 C H2' 4 3 C H6 4.700 4.700 54.700 4.626 4.626 4.626 0.074 1 0 "[ ]" 1
410 1 3 C H3' 4 5 C H1' 4.700 4.700 54.700 5.699 5.699 5.699 . 0 0 "[ ]" 1
411 1 3 C N3 4 5 C H42 4.700 4.200 54.700 6.312 6.312 6.312 . 0 0 "[ ]" 1
412 1 3 C N3 2 5 C H42 4.700 4.200 54.700 4.157 4.157 4.157 0.043 1 0 "[ ]" 1
413 1 3 C H42 2 5 C H2' 3.400 3.400 53.400 3.150 3.150 3.150 0.250 1 0 "[ ]" 1
414 1 5 C H2' 2 3 C H42 3.400 3.400 53.400 3.185 3.185 3.185 0.215 1 0 "[ ]" 1
415 2 3 C H3' 3 5 C H1' 4.700 4.700 54.700 5.637 5.637 5.637 . 0 0 "[ ]" 1
416 2 5 C H1' 3 3 C H3' 4.700 4.700 54.700 5.622 5.622 5.622 . 0 0 "[ ]" 1
417 3 3 C H42 4 5 C H2' 3.400 3.400 53.400 3.189 3.189 3.189 0.211 1 0 "[ ]" 1
418 3 5 C H2' 4 3 C H42 3.400 3.400 53.400 3.179 3.179 3.179 0.221 1 0 "[ ]" 1
419 1 5 C H1' 4 3 C H3' 4.700 4.700 54.700 5.623 5.623 5.623 . 0 0 "[ ]" 1
420 1 3 C H6 4 6 C H1' 4.700 4.700 54.700 4.604 4.604 4.604 0.096 1 0 "[ ]" 1
421 2 3 C H6 3 6 C H1' 4.700 4.700 54.700 4.598 4.598 4.598 0.102 1 0 "[ ]" 1
422 2 6 C H1' 3 3 C H6 4.700 4.700 54.700 4.614 4.614 4.614 0.086 1 0 "[ ]" 1
423 1 6 C H1' 4 3 C H6 4.700 4.700 54.700 4.601 4.601 4.601 0.099 1 0 "[ ]" 1
424 1 4 C N3 4 5 C H42 4.700 4.200 54.700 6.152 6.152 6.152 . 0 0 "[ ]" 1
425 1 4 C N3 2 5 C H42 4.700 4.200 54.700 4.175 4.175 4.175 0.025 1 0 "[ ]" 1
426 2 5 C H1' 3 4 C H2' 4.700 3.200 54.700 4.946 4.946 4.946 . 0 0 "[ ]" 1
427 1 5 C N3 4 3 C H3' 4.700 4.200 54.700 7.604 7.604 7.604 . 0 0 "[ ]" 1
428 1 5 C H42 2 3 C H2' 3.400 3.400 53.400 3.591 3.591 3.591 . 0 0 "[ ]" 1
429 1 5 C H2' 4 3 C H3' 4.700 4.200 54.700 6.480 6.480 6.480 . 0 0 "[ ]" 1
430 1 5 C N3 2 3 C H3' 4.700 4.200 54.700 6.753 6.753 6.753 . 0 0 "[ ]" 1
431 2 5 C H2' 3 3 C H3' 4.700 3.200 54.700 6.518 6.518 6.518 . 0 0 "[ ]" 1
432 1 3 C H2' 2 5 C H42 3.400 3.400 53.400 3.555 3.555 3.555 . 0 0 "[ ]" 1
433 3 5 C H42 4 3 C H2' 3.400 3.400 53.400 3.586 3.586 3.586 . 0 0 "[ ]" 1
434 2 3 C H3' 3 5 C H2' 4.700 4.200 54.700 6.492 6.492 6.492 . 0 0 "[ ]" 1
435 3 3 C H2' 4 5 C H42 3.400 3.400 53.400 3.812 3.812 3.812 . 0 0 "[ ]" 1
436 1 3 C H3' 4 5 C H2' 4.700 4.200 54.700 6.498 6.498 6.498 . 0 0 "[ ]" 1
437 1 5 C H1' 4 4 C H6 4.700 4.700 54.700 4.687 4.687 4.687 0.013 1 0 "[ ]" 1
438 1 5 C H2' 4 4 C H1' 4.700 4.200 54.700 5.126 5.126 5.126 . 0 0 "[ ]" 1
439 2 5 C H1' 3 4 C H6 4.700 4.700 54.700 4.687 4.687 4.687 0.013 1 0 "[ ]" 1
440 2 5 C H2' 3 4 C H1' 4.700 4.200 54.700 5.113 5.113 5.113 . 0 0 "[ ]" 1
441 2 4 C H6 3 5 C H1' 4.700 4.700 54.700 4.690 4.690 4.690 0.010 1 0 "[ ]" 1
442 2 4 C H1' 3 5 C H2' 4.700 4.200 54.700 5.122 5.122 5.122 . 0 0 "[ ]" 1
443 1 4 C H1' 4 5 C H2' 4.700 4.200 54.700 5.130 5.130 5.130 . 0 0 "[ ]" 1
444 1 4 C H6 4 5 C H1' 4.700 4.700 54.700 4.686 4.686 4.686 0.014 1 0 "[ ]" 1
445 1 6 C H42 2 2 C H2' 3.200 3.200 53.200 3.010 3.010 3.010 0.190 1 0 "[ ]" 1
446 1 6 C H2' 4 2 C H2' 1.800 . 51.800 4.947 4.947 4.947 . 0 0 "[ ]" 1
447 2 6 C H2' 3 2 C H2' 1.800 . 51.800 5.190 5.190 5.190 . 0 0 "[ ]" 1
448 1 2 C H2' 2 6 C H42 3.200 3.200 53.200 3.033 3.033 3.033 0.167 1 0 "[ ]" 1
449 3 6 C H42 4 2 C H2' 3.200 3.200 53.200 3.012 3.012 3.012 0.188 1 0 "[ ]" 1
450 1 6 C H41 2 3 C H1' 4.700 4.700 54.700 4.521 4.521 4.521 0.179 1 0 "[ ]" 1
451 1 6 C H41 4 3 C H1' 4.700 4.700 54.700 6.296 6.296 6.296 . 0 0 "[ ]" 1
452 1 6 C H6 2 3 C H42 4.700 4.700 54.700 4.665 4.665 4.665 0.035 1 0 "[ ]" 1
453 1 3 C H1' 2 6 C H41 4.700 4.700 54.700 4.560 4.560 4.560 0.140 1 0 "[ ]" 1
454 2 6 C H41 3 3 C H1' 4.700 4.700 54.700 6.277 6.277 6.277 . 0 0 "[ ]" 1
455 1 3 C H42 2 6 C H6 4.700 4.700 54.700 4.654 4.654 4.654 0.046 1 0 "[ ]" 1
456 3 6 C H6 4 3 C H42 4.700 4.700 54.700 4.660 4.660 4.660 0.040 1 0 "[ ]" 1
457 3 6 C H41 4 3 C H1' 4.700 4.700 54.700 4.510 4.510 4.510 0.190 1 0 "[ ]" 1
458 2 3 C H1' 3 6 C H41 4.700 4.700 54.700 6.294 6.294 6.294 . 0 0 "[ ]" 1
459 3 3 C H42 4 6 C H6 4.700 4.700 54.700 4.688 4.688 4.688 0.012 1 0 "[ ]" 1
460 3 3 C H1' 4 6 C H41 4.700 4.700 54.700 4.518 4.518 4.518 0.182 1 0 "[ ]" 1
461 1 3 C H1' 4 6 C H41 4.700 4.700 54.700 6.432 6.432 6.432 . 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 36
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 3.541
_Distance_constraint_stats_list.Viol_max 0.902
_Distance_constraint_stats_list.Viol_rms 0.2676
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0984
_Distance_constraint_stats_list.Viol_average_violations_only 0.4426
_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 C 0.902 0.902 1 1 [+]
1 4 C 0.000 0.000 . 0 "[ ]"
1 5 C 0.883 0.834 1 1 [+]
1 6 C 0.000 0.000 . 0 "[ ]"
2 3 C 0.828 0.828 1 1 [+]
2 4 C 0.000 0.000 . 0 "[ ]"
2 5 C 0.834 0.784 1 1 [+]
2 6 C 0.000 0.000 . 0 "[ ]"
3 3 C 0.784 0.784 1 1 [+]
3 4 C 0.000 0.000 . 0 "[ ]"
3 5 C 0.876 0.828 1 1 [+]
3 6 C 0.000 0.000 . 0 "[ ]"
4 3 C 0.834 0.834 1 1 [+]
4 4 C 0.000 0.000 . 0 "[ ]"
4 5 C 0.949 0.902 1 1 [+]
4 6 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 C H1' 4 5 C H2' 3.700 2.300 3.700 3.189 3.189 3.189 . 0 0 "[ ]" 2
2 2 3 C H1' 3 5 C H2' 3.700 2.300 3.700 3.199 3.199 3.199 . 0 0 "[ ]" 2
3 2 5 C H2' 3 3 C H1' 3.700 2.300 3.700 3.197 3.197 3.197 . 0 0 "[ ]" 2
4 1 5 C H2' 4 3 C H1' 3.700 2.300 3.700 3.197 3.197 3.197 . 0 0 "[ ]" 2
5 1 4 C H1' 4 5 C H3' 4.700 3.300 4.700 3.950 3.950 3.950 . 0 0 "[ ]" 2
6 2 4 C H1' 3 5 C H3' 4.700 3.300 4.700 3.786 3.786 3.786 . 0 0 "[ ]" 2
7 2 5 C H3' 3 4 C H1' 4.700 3.300 4.700 3.763 3.763 3.763 . 0 0 "[ ]" 2
8 1 5 C H3' 4 4 C H1' 4.700 3.300 4.700 3.808 3.808 3.808 . 0 0 "[ ]" 2
9 1 3 C H2' 4 5 C N3 4.700 2.700 5.200 4.863 4.863 4.863 . 0 0 "[ ]" 2
10 1 5 C H2' 4 3 C N3 4.700 2.700 5.200 4.522 4.522 4.522 . 0 0 "[ ]" 2
11 1 4 C H2' 4 4 C N3 4.700 2.700 5.200 4.554 4.554 4.554 . 0 0 "[ ]" 2
12 1 3 C H2' 2 5 C N3 4.700 2.700 5.200 4.747 4.747 4.747 . 0 0 "[ ]" 2
13 1 5 C H2' 2 3 C N3 4.700 2.700 5.200 4.525 4.525 4.525 . 0 0 "[ ]" 2
14 1 4 C H2' 2 4 C N3 4.700 2.700 5.200 4.563 4.563 4.563 . 0 0 "[ ]" 2
15 1 5 C N3 2 3 C H2' 4.700 2.700 5.200 4.723 4.723 4.723 . 0 0 "[ ]" 2
16 1 3 C N3 2 5 C H2' 4.700 2.700 5.200 4.488 4.488 4.488 . 0 0 "[ ]" 2
17 1 4 C N3 2 4 C H2' 4.700 2.700 5.200 4.518 4.518 4.518 . 0 0 "[ ]" 2
18 2 3 C H2' 3 5 C N3 4.700 2.700 5.200 4.720 4.720 4.720 . 0 0 "[ ]" 2
19 2 5 C H2' 3 3 C N3 4.700 2.700 5.200 4.495 4.495 4.495 . 0 0 "[ ]" 2
20 2 4 C H2' 3 4 C N3 4.700 2.700 5.200 4.516 4.516 4.516 . 0 0 "[ ]" 2
21 2 5 C H3' 3 3 C H2' 4.700 3.200 4.700 5.484 5.484 5.484 0.784 1 1 [+] 2
22 2 3 C H2' 3 5 C H3' 4.700 4.200 4.700 5.528 5.528 5.528 0.828 1 1 [+] 2
23 1 5 C H3' 4 3 C H2' 4.700 3.200 4.700 5.534 5.534 5.534 0.834 1 1 [+] 2
24 1 3 C H2' 4 5 C H3' 4.700 3.200 4.700 5.602 5.602 5.602 0.902 1 1 [+] 2
25 3 5 C H2' 3 5 C H3' 3.700 2.300 3.700 2.253 2.253 2.253 0.047 1 0 "[ ]" 2
26 4 5 C H2' 4 5 C H3' 3.700 2.300 3.700 2.253 2.253 2.253 0.047 1 0 "[ ]" 2
27 1 5 C H2' 1 5 C H3' 3.700 2.300 3.700 2.251 2.251 2.251 0.049 1 0 "[ ]" 2
28 2 5 C H2' 2 5 C H3' 3.700 2.300 3.700 2.250 2.250 2.250 0.050 1 0 "[ ]" 2
29 3 3 C H42 4 5 C H3' 4.700 3.200 4.700 3.944 3.944 3.944 . 0 0 "[ ]" 2
30 1 5 C H3' 2 3 C H42 4.700 3.200 4.700 3.980 3.980 3.980 . 0 0 "[ ]" 2
31 1 3 C H42 2 5 C H3' 4.700 3.200 4.700 3.924 3.924 3.924 . 0 0 "[ ]" 2
32 3 5 C H3' 4 3 C H42 4.700 3.200 4.700 3.984 3.984 3.984 . 0 0 "[ ]" 2
33 1 3 C H41 2 5 C H3' 4.700 3.200 4.700 4.129 4.129 4.129 . 0 0 "[ ]" 2
34 3 3 C H41 4 5 C H3' 4.700 3.200 4.700 4.207 4.207 4.207 . 0 0 "[ ]" 2
35 3 5 C H3' 4 3 C H41 4.700 3.200 4.700 4.191 4.191 4.191 . 0 0 "[ ]" 2
36 1 5 C H3' 2 3 C H41 4.700 3.200 4.700 4.193 4.193 4.193 . 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 30
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 0.807
_Distance_constraint_stats_list.Viol_max 0.124
_Distance_constraint_stats_list.Viol_rms 0.0339
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0269
_Distance_constraint_stats_list.Viol_average_violations_only 0.0351
_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 2 C 0.156 0.124 1 0 "[ ]"
1 3 C 0.140 0.073 1 0 "[ ]"
1 4 C 0.029 0.029 1 0 "[ ]"
1 5 C 0.015 0.006 1 0 "[ ]"
1 6 C 0.141 0.071 1 0 "[ ]"
2 2 C 0.036 0.014 1 0 "[ ]"
2 3 C 0.145 0.074 1 0 "[ ]"
2 4 C 0.028 0.028 1 0 "[ ]"
2 5 C 0.018 0.014 1 0 "[ ]"
2 6 C 0.101 0.068 1 0 "[ ]"
3 2 C 0.156 0.124 1 0 "[ ]"
3 3 C 0.140 0.073 1 0 "[ ]"
3 4 C 0.029 0.029 1 0 "[ ]"
3 5 C 0.015 0.006 1 0 "[ ]"
3 6 C 0.141 0.071 1 0 "[ ]"
4 2 C 0.036 0.014 1 0 "[ ]"
4 3 C 0.145 0.074 1 0 "[ ]"
4 4 C 0.028 0.028 1 0 "[ ]"
4 5 C 0.018 0.014 1 0 "[ ]"
4 6 C 0.101 0.068 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 2 C H41 3 2 C O2 1.740 . 1.840 1.964 1.964 1.964 0.124 1 0 "[ ]" 3
2 1 2 C O2 3 2 C H41 1.740 . 1.840 1.869 1.869 1.869 0.029 1 0 "[ ]" 3
3 1 2 C N3 3 2 C N3 2.760 2.660 2.860 2.657 2.657 2.657 0.003 1 0 "[ ]" 3
4 1 3 C H41 3 3 C O2 1.740 . 1.840 1.907 1.907 1.907 0.067 1 0 "[ ]" 3
5 1 3 C O2 3 3 C H41 1.740 . 1.840 1.913 1.913 1.913 0.073 1 0 "[ ]" 3
6 1 3 C N3 3 3 C N3 2.760 2.660 2.860 2.674 2.674 2.674 . 0 0 "[ ]" 3
7 1 4 C H41 3 4 C O2 1.740 . 1.840 1.830 1.830 1.830 . 0 0 "[ ]" 3
8 1 4 C O2 3 4 C H41 1.740 . 1.840 1.829 1.829 1.829 . 0 0 "[ ]" 3
9 1 4 C N3 3 4 C N3 2.760 2.660 2.860 2.631 2.631 2.631 0.029 1 0 "[ ]" 3
10 1 5 C H41 3 5 C O2 1.740 . 1.840 1.844 1.844 1.844 0.004 1 0 "[ ]" 3
11 1 5 C O2 3 5 C H41 1.740 . 1.840 1.846 1.846 1.846 0.006 1 0 "[ ]" 3
12 1 5 C N3 3 5 C N3 2.760 2.660 2.860 2.656 2.656 2.656 0.004 1 0 "[ ]" 3
13 1 6 C H41 3 6 C O2 1.740 . 1.840 1.909 1.909 1.909 0.069 1 0 "[ ]" 3
14 1 6 C O2 3 6 C H41 1.740 . 1.840 1.911 1.911 1.911 0.071 1 0 "[ ]" 3
15 1 6 C N3 3 6 C N3 2.760 2.660 2.860 2.860 2.860 2.860 0.000 1 0 "[ ]" 3
16 2 2 C H41 4 2 C O2 1.740 . 1.840 1.854 1.854 1.854 0.014 1 0 "[ ]" 3
17 2 2 C O2 4 2 C H41 1.740 . 1.840 1.850 1.850 1.850 0.010 1 0 "[ ]" 3
18 2 2 C N3 4 2 C N3 2.760 2.660 2.860 2.649 2.649 2.649 0.011 1 0 "[ ]" 3
19 2 3 C H41 4 3 C O2 1.740 . 1.840 1.912 1.912 1.912 0.072 1 0 "[ ]" 3
20 2 3 C O2 4 3 C H41 1.740 . 1.840 1.914 1.914 1.914 0.074 1 0 "[ ]" 3
21 2 3 C N3 4 3 C N3 2.760 2.660 2.860 2.663 2.663 2.663 . 0 0 "[ ]" 3
22 2 4 C H41 4 4 C O2 1.740 . 1.840 1.816 1.816 1.816 . 0 0 "[ ]" 3
23 2 4 C O2 4 4 C H41 1.740 . 1.840 1.823 1.823 1.823 . 0 0 "[ ]" 3
24 2 4 C N3 4 4 C N3 2.760 2.660 2.860 2.632 2.632 2.632 0.028 1 0 "[ ]" 3
25 2 5 C H41 4 5 C O2 1.740 . 1.840 1.854 1.854 1.854 0.014 1 0 "[ ]" 3
26 2 5 C O2 4 5 C H41 1.740 . 1.840 1.842 1.842 1.842 0.002 1 0 "[ ]" 3
27 2 5 C N3 4 5 C N3 2.760 2.660 2.860 2.658 2.658 2.658 0.002 1 0 "[ ]" 3
28 2 6 C H41 4 6 C O2 1.740 . 1.840 1.908 1.908 1.908 0.068 1 0 "[ ]" 3
29 2 6 C O2 4 6 C H41 1.740 . 1.840 1.873 1.873 1.873 0.033 1 0 "[ ]" 3
30 2 6 C N3 4 6 C N3 2.760 2.660 2.860 2.847 2.847 2.847 . 0 0 "[ ]" 3
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