NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379755 |
1i4c   |
5023 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i4c
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 159
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 92.759
_Distance_constraint_stats_list.Viol_max 17.116
_Distance_constraint_stats_list.Viol_rms 2.9474
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5834
_Distance_constraint_stats_list.Viol_average_violations_only 4.6379
_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 63.755 17.116 1 1 [+]
1 2 G 13.978 13.965 1 1 [+]
1 3 U 0.013 0.013 1 0 "[ ]"
1 4 G 0.011 0.011 1 0 "[ ]"
1 5 C 0.185 0.082 1 0 "[ ]"
1 6 U 0.166 0.099 1 0 "[ ]"
1 7 U 0.280 0.109 1 0 "[ ]"
1 8 A 0.216 0.109 1 0 "[ ]"
1 9 G 0.146 0.073 1 0 "[ ]"
1 10 C 0.182 0.096 1 0 "[ ]"
1 11 A 0.125 0.096 1 0 "[ ]"
1 12 C 0.011 0.011 1 0 "[ ]"
1 13 C 28.327 14.703 1 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 2 G H1 1 3 U H3 1.800 . 5.000 3.085 3.085 3.085 . 0 0 "[ ]" 1
2 1 3 U H3 1 4 G H1 1.800 . 5.000 4.883 4.883 4.883 . 0 0 "[ ]" 1
3 1 4 G H1 1 9 G H1 1.800 . 5.000 3.685 3.685 3.685 . 0 0 "[ ]" 1
4 1 2 G H1 1 12 C H41 1.800 . 5.000 2.592 2.592 2.592 . 0 0 "[ ]" 1
5 1 2 G H1 1 12 C H42 1.800 . 5.000 4.059 4.059 4.059 . 0 0 "[ ]" 1
6 1 3 U H3 1 11 A H2 . 2.800 3.000 2.810 2.810 2.810 . 0 0 "[ ]" 1
7 1 4 G H1 1 10 C H41 1.800 . 5.000 2.412 2.412 2.412 . 0 0 "[ ]" 1
8 1 4 G H1 1 10 C H42 1.800 . 5.000 3.872 3.872 3.872 . 0 0 "[ ]" 1
9 1 4 G H1 1 5 C H41 1.800 . 5.000 4.990 4.990 4.990 . 0 0 "[ ]" 1
10 1 9 G H1 1 10 C H41 1.800 . 5.000 3.774 3.774 3.774 . 0 0 "[ ]" 1
11 1 5 C H41 1 9 G H1 1.800 . 5.000 2.493 2.493 2.493 . 0 0 "[ ]" 1
12 1 5 C H42 1 9 G H1 1.800 . 5.000 3.904 3.904 3.904 . 0 0 "[ ]" 1
13 1 1 G H1' 1 1 G H2' 1.800 . 3.200 20.316 20.316 20.316 17.116 1 1 [+] 1
14 1 1 G H1' 1 1 G H8 2.500 2.500 5.000 21.227 21.227 21.227 16.227 1 1 [+] 1
15 1 1 G H2' 1 1 G H8 2.000 . 4.000 4.029 4.029 4.029 0.029 1 0 "[ ]" 1
16 1 1 G H3' 1 1 G H8 2.500 2.500 5.000 3.742 3.742 3.742 . 0 0 "[ ]" 1
17 1 1 G H8 1 2 G H8 3.000 3.000 7.000 6.158 6.158 6.158 . 0 0 "[ ]" 1
18 1 1 G H4' 1 1 G H8 2.500 2.500 5.000 21.418 21.418 21.418 16.418 1 1 [+] 1
19 1 2 G H1' 1 2 G H2' 1.800 . 3.200 2.762 2.762 2.762 . 0 0 "[ ]" 1
20 1 2 G H1' 1 3 U H5 3.000 3.000 7.000 5.959 5.959 5.959 . 0 0 "[ ]" 1
21 1 1 G H1' 1 2 G H8 2.500 2.500 5.000 18.965 18.965 18.965 13.965 1 1 [+] 1
22 1 2 G H1' 1 2 G H8 2.500 2.500 5.000 3.858 3.858 3.858 . 0 0 "[ ]" 1
23 1 1 G H2' 1 2 G H8 1.800 . 3.200 2.344 2.344 2.344 . 0 0 "[ ]" 1
24 1 1 G H3' 1 2 G H8 3.000 3.000 7.000 3.869 3.869 3.869 . 0 0 "[ ]" 1
25 1 2 G H3' 1 2 G H8 2.000 . 4.000 2.565 2.565 2.565 . 0 0 "[ ]" 1
26 1 2 G H8 1 3 U H6 3.000 3.000 7.000 5.176 5.176 5.176 . 0 0 "[ ]" 1
27 1 2 G H8 1 3 U H5 3.000 3.000 7.000 4.516 4.516 4.516 . 0 0 "[ ]" 1
28 1 2 G H4' 1 2 G H8 3.000 3.000 7.000 4.258 4.258 4.258 . 0 0 "[ ]" 1
29 1 3 U H1' 1 3 U H2' 1.800 . 3.200 2.773 2.773 2.773 . 0 0 "[ ]" 1
30 1 2 G H1' 1 3 U H6 2.500 2.500 5.000 5.013 5.013 5.013 0.013 1 0 "[ ]" 1
31 1 3 U H1' 1 3 U H6 2.500 2.500 5.000 3.648 3.648 3.648 . 0 0 "[ ]" 1
32 1 2 G H2' 1 3 U H6 1.800 . 3.200 2.343 2.343 2.343 . 0 0 "[ ]" 1
33 1 3 U H2' 1 3 U H6 2.000 . 4.000 3.582 3.582 3.582 . 0 0 "[ ]" 1
34 1 3 U H5 1 3 U H6 1.800 . 3.200 2.429 2.429 2.429 . 0 0 "[ ]" 1
35 1 3 U H6 1 4 G H8 3.000 3.000 7.000 4.060 4.060 4.060 . 0 0 "[ ]" 1
36 1 3 U H3' 1 3 U H6 2.000 . 4.000 2.361 2.361 2.361 . 0 0 "[ ]" 1
37 1 4 G H1' 1 4 G H2' 1.800 . 3.200 2.815 2.815 2.815 . 0 0 "[ ]" 1
38 1 4 G H1' 1 4 G H8 2.500 2.500 5.000 3.793 3.793 3.793 . 0 0 "[ ]" 1
39 1 3 U H1' 1 4 G H8 2.500 2.500 5.000 4.877 4.877 4.877 . 0 0 "[ ]" 1
40 1 3 U H2' 1 4 G H8 1.800 . 3.200 2.339 2.339 2.339 . 0 0 "[ ]" 1
41 1 3 U H3' 1 4 G H8 2.500 2.500 5.000 2.906 2.906 2.906 . 0 0 "[ ]" 1
42 1 4 G H2' 1 4 G H8 2.500 2.500 5.000 3.842 3.842 3.842 . 0 0 "[ ]" 1
43 1 4 G H3' 1 4 G H8 2.000 . 4.000 3.089 3.089 3.089 . 0 0 "[ ]" 1
44 1 4 G H8 1 5 C H6 3.000 3.000 7.000 4.362 4.362 4.362 . 0 0 "[ ]" 1
45 1 5 C H1' 1 5 C H2' 2.000 . 4.000 2.997 2.997 2.997 . 0 0 "[ ]" 1
46 1 4 G H2' 1 5 C H1' 3.000 3.000 7.000 3.249 3.249 3.249 . 0 0 "[ ]" 1
47 1 4 G H2' 1 5 C H5 2.500 2.500 5.000 4.107 4.107 4.107 . 0 0 "[ ]" 1
48 1 4 G H3' 1 5 C H5 2.500 2.500 5.000 3.640 3.640 3.640 . 0 0 "[ ]" 1
49 1 5 C H5 1 5 C H6 1.800 . 3.200 2.441 2.441 2.441 . 0 0 "[ ]" 1
50 1 4 G H2' 1 5 C H6 1.800 . 3.200 2.346 2.346 2.346 . 0 0 "[ ]" 1
51 1 5 C H2' 1 5 C H6 1.800 . 3.200 3.105 3.105 3.105 . 0 0 "[ ]" 1
52 1 4 G H1' 1 5 C H6 2.500 2.500 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1
53 1 4 G H3' 1 5 C H6 2.500 2.500 5.000 2.806 2.806 2.806 . 0 0 "[ ]" 1
54 1 5 C H3' 1 5 C H6 2.000 . 4.000 3.836 3.836 3.836 . 0 0 "[ ]" 1
55 1 5 C H1' 1 5 C H6 2.500 2.500 5.000 3.652 3.652 3.652 . 0 0 "[ ]" 1
56 1 5 C H6 1 6 U H6 3.000 3.000 7.000 5.961 5.961 5.961 . 0 0 "[ ]" 1
57 1 5 C H4' 1 5 C H6 2.500 2.500 5.000 4.324 4.324 4.324 . 0 0 "[ ]" 1
58 1 6 U H1' 1 6 U H2' 2.000 . 4.000 3.052 3.052 3.052 . 0 0 "[ ]" 1
59 1 5 C H1' 1 6 U H6 2.500 2.500 5.000 2.827 2.827 2.827 . 0 0 "[ ]" 1
60 1 5 C H2' 1 6 U H6 2.000 . 4.000 4.068 4.068 4.068 0.068 1 0 "[ ]" 1
61 1 5 C H3' 1 6 U H6 2.500 2.500 5.000 4.168 4.168 4.168 . 0 0 "[ ]" 1
62 1 6 U H5 1 6 U H6 1.800 . 3.200 2.434 2.434 2.434 . 0 0 "[ ]" 1
63 1 6 U H2' 1 6 U H6 1.800 . 3.200 2.358 2.358 2.358 . 0 0 "[ ]" 1
64 1 6 U H3' 1 6 U H6 2.500 2.500 5.000 4.220 4.220 4.220 . 0 0 "[ ]" 1
65 1 6 U H1' 1 6 U H6 2.500 2.500 5.000 3.735 3.735 3.735 . 0 0 "[ ]" 1
66 1 6 U H4' 1 6 U H6 2.500 2.500 5.000 4.450 4.450 4.450 . 0 0 "[ ]" 1
67 1 6 U H2' 1 6 U H5 2.500 2.500 5.000 4.410 4.410 4.410 . 0 0 "[ ]" 1
68 1 6 U H3' 1 6 U H5 3.000 3.000 7.000 6.577 6.577 6.577 . 0 0 "[ ]" 1
69 1 7 U H1' 1 7 U H2' 2.500 2.500 5.000 3.043 3.043 3.043 . 0 0 "[ ]" 1
70 1 7 U H1' 1 7 U H3' 2.500 2.500 5.000 3.910 3.910 3.910 . 0 0 "[ ]" 1
71 1 7 U H1' 1 7 U H4' 2.500 2.500 5.000 3.537 3.537 3.537 . 0 0 "[ ]" 1
72 1 7 U H5 1 7 U H6 1.800 . 3.200 2.418 2.418 2.418 . 0 0 "[ ]" 1
73 1 7 U H2' 1 7 U H6 1.800 . 3.200 2.309 2.309 2.309 . 0 0 "[ ]" 1
74 1 7 U H1' 1 7 U H6 2.500 2.500 5.000 3.729 3.729 3.729 . 0 0 "[ ]" 1
75 1 6 U H1' 1 7 U H6 3.000 3.000 7.000 5.103 5.103 5.103 . 0 0 "[ ]" 1
76 1 6 U H2' 1 7 U H6 3.000 3.000 7.000 6.002 6.002 6.002 . 0 0 "[ ]" 1
77 1 6 U H3' 1 7 U H6 3.000 3.000 7.000 4.696 4.696 4.696 . 0 0 "[ ]" 1
78 1 6 U H4' 1 7 U H5 2.500 2.500 5.000 5.099 5.099 5.099 0.099 1 0 "[ ]" 1
79 1 7 U H2' 1 7 U H5 2.500 2.500 5.000 4.321 4.321 4.321 . 0 0 "[ ]" 1
80 1 7 U H3' 1 7 U H6 2.500 2.500 5.000 4.024 4.024 4.024 . 0 0 "[ ]" 1
81 1 7 U H4' 1 7 U H6 2.500 2.500 5.000 4.205 4.205 4.205 . 0 0 "[ ]" 1
82 1 7 U H5' 1 7 U H6 3.000 3.000 7.000 3.690 3.690 3.690 . 0 0 "[ ]" 1
83 1 8 A H1' 1 8 A H2' 2.000 . 4.000 2.989 2.989 2.989 . 0 0 "[ ]" 1
84 1 8 A H1' 1 8 A H8 2.500 2.500 5.000 3.918 3.918 3.918 . 0 0 "[ ]" 1
85 1 8 A H2' 1 8 A H8 2.000 . 4.000 2.252 2.252 2.252 . 0 0 "[ ]" 1
86 1 8 A H3' 1 8 A H8 2.000 . 4.000 3.622 3.622 3.622 . 0 0 "[ ]" 1
87 1 8 A H5'' 1 8 A H8 3.000 3.000 7.000 5.383 5.383 5.383 . 0 0 "[ ]" 1
88 1 8 A H5' 1 8 A H8 3.000 3.000 7.000 5.816 5.816 5.816 . 0 0 "[ ]" 1
89 1 8 A H4' 1 8 A H8 3.000 3.000 7.000 5.120 5.120 5.120 . 0 0 "[ ]" 1
90 1 7 U H4' 1 8 A H8 3.000 3.000 7.000 6.262 6.262 6.262 . 0 0 "[ ]" 1
91 1 7 U H3' 1 8 A H2 2.500 2.500 5.000 4.786 4.786 4.786 . 0 0 "[ ]" 1
92 1 6 U H3' 1 8 A H2 2.500 2.500 5.000 2.685 2.685 2.685 . 0 0 "[ ]" 1
93 1 7 U H4' 1 8 A H2 2.500 2.500 5.000 5.109 5.109 5.109 0.109 1 0 "[ ]" 1
94 1 7 U H5' 1 8 A H2 2.000 . 4.000 3.190 3.190 3.190 . 0 0 "[ ]" 1
95 1 5 C H1' 1 8 A H2 2.500 2.500 5.000 5.082 5.082 5.082 0.082 1 0 "[ ]" 1
96 1 5 C H2' 1 8 A H2 2.000 . 4.000 4.024 4.024 4.024 0.024 1 0 "[ ]" 1
97 1 8 A H1' 1 8 A H2 3.000 3.000 7.000 4.485 4.485 4.485 . 0 0 "[ ]" 1
98 1 9 G H1' 1 9 G H2' 2.500 2.500 5.000 3.049 3.049 3.049 . 0 0 "[ ]" 1
99 1 9 G H1' 1 9 G H3' 3.000 3.000 7.000 3.892 3.892 3.892 . 0 0 "[ ]" 1
100 1 9 G H1' 1 9 G H4' 2.500 2.500 5.000 3.348 3.348 3.348 . 0 0 "[ ]" 1
101 1 8 A H2' 1 9 G H1' 3.000 3.000 7.000 6.913 6.913 6.913 . 0 0 "[ ]" 1
102 1 7 U H1' 1 9 G H1' 3.000 3.000 7.000 6.368 6.368 6.368 . 0 0 "[ ]" 1
103 1 7 U H5 1 9 G H1' 2.500 2.500 5.000 5.072 5.072 5.072 0.072 1 0 "[ ]" 1
104 1 9 G H1' 1 9 G H8 2.500 2.500 5.000 3.931 3.931 3.931 . 0 0 "[ ]" 1
105 1 9 G H2' 1 9 G H8 2.000 . 4.000 2.240 2.240 2.240 . 0 0 "[ ]" 1
106 1 9 G H3' 1 9 G H8 2.500 2.500 5.000 4.358 4.358 4.358 . 0 0 "[ ]" 1
107 1 9 G H4' 1 9 G H8 3.000 3.000 7.000 5.022 5.022 5.022 . 0 0 "[ ]" 1
108 1 9 G H8 1 10 C H5 3.000 3.000 7.000 3.916 3.916 3.916 . 0 0 "[ ]" 1
109 1 9 G H8 1 10 C H6 3.000 3.000 7.000 5.565 5.565 5.565 . 0 0 "[ ]" 1
110 1 9 G H5' 1 9 G H8 2.500 2.500 5.000 4.913 4.913 4.913 . 0 0 "[ ]" 1
111 1 9 G H5'' 1 9 G H8 2.500 2.500 5.000 3.229 3.229 3.229 . 0 0 "[ ]" 1
112 1 8 A H4' 1 9 G H8 3.000 3.000 7.000 4.499 4.499 4.499 . 0 0 "[ ]" 1
113 1 10 C H1' 1 10 C H2' 1.800 . 3.200 2.792 2.792 2.792 . 0 0 "[ ]" 1
114 1 10 C H1' 1 10 C H5 3.000 3.000 7.000 5.411 5.411 5.411 . 0 0 "[ ]" 1
115 1 9 G H2' 1 10 C H5 3.000 3.000 7.000 3.004 3.004 3.004 . 0 0 "[ ]" 1
116 1 10 C H5 1 11 A H2' 3.000 3.000 7.000 7.096 7.096 7.096 0.096 1 0 "[ ]" 1
117 1 10 C H5 1 10 C H6 1.800 . 3.200 2.439 2.439 2.439 . 0 0 "[ ]" 1
118 1 9 G H1' 1 10 C H6 2.500 2.500 5.000 2.535 2.535 2.535 . 0 0 "[ ]" 1
119 1 9 G H2' 1 10 C H6 2.500 2.500 5.000 4.101 4.101 4.101 . 0 0 "[ ]" 1
120 1 9 G H4' 1 10 C H6 2.500 2.500 5.000 5.073 5.073 5.073 0.073 1 0 "[ ]" 1
121 1 9 G H5' 1 10 C H6 3.000 3.000 7.000 6.784 6.784 6.784 . 0 0 "[ ]" 1
122 1 9 G H5'' 1 10 C H6 3.000 3.000 7.000 6.223 6.223 6.223 . 0 0 "[ ]" 1
123 1 10 C H1' 1 10 C H6 2.500 2.500 5.000 3.678 3.678 3.678 . 0 0 "[ ]" 1
124 1 10 C H2' 1 10 C H6 2.000 . 4.000 3.457 3.457 3.457 . 0 0 "[ ]" 1
125 1 10 C H3' 1 10 C H6 2.000 . 4.000 2.396 2.396 2.396 . 0 0 "[ ]" 1
126 1 11 A H1' 1 11 A H2' 1.800 . 3.200 2.829 2.829 2.829 . 0 0 "[ ]" 1
127 1 11 A H1' 1 12 C H5 3.000 3.000 7.000 5.855 5.855 5.855 . 0 0 "[ ]" 1
128 1 11 A H1' 1 11 A H8 2.500 2.500 5.000 3.905 3.905 3.905 . 0 0 "[ ]" 1
129 1 11 A H2' 1 11 A H8 1.800 . 3.200 3.217 3.217 3.217 0.017 1 0 "[ ]" 1
130 1 11 A H3' 1 11 A H8 2.000 . 4.000 2.650 2.650 2.650 . 0 0 "[ ]" 1
131 1 11 A H4' 1 11 A H8 3.000 3.000 7.000 4.531 4.531 4.531 . 0 0 "[ ]" 1
132 1 10 C H1' 1 11 A H8 2.500 2.500 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1
133 1 10 C H2' 1 11 A H8 1.800 . 3.200 2.637 2.637 2.637 . 0 0 "[ ]" 1
134 1 10 C H6 1 11 A H8 3.000 3.000 7.000 3.978 3.978 3.978 . 0 0 "[ ]" 1
135 1 4 G H1' 1 11 A H2 2.500 2.500 5.000 3.760 3.760 3.760 . 0 0 "[ ]" 1
136 1 4 G H3' 1 11 A H2 3.000 3.000 7.000 6.998 6.998 6.998 . 0 0 "[ ]" 1
137 1 4 G H4' 1 11 A H2 3.000 3.000 7.000 6.687 6.687 6.687 . 0 0 "[ ]" 1
138 1 11 A H2 1 12 C H1' 2.500 2.500 5.000 4.427 4.427 4.427 . 0 0 "[ ]" 1
139 1 11 A H2 1 12 C H2' 3.000 3.000 7.000 6.727 6.727 6.727 . 0 0 "[ ]" 1
140 1 11 A H1' 1 11 A H2 3.000 3.000 7.000 4.464 4.464 4.464 . 0 0 "[ ]" 1
141 1 12 C H1' 1 12 C H2' 1.800 . 3.200 2.814 2.814 2.814 . 0 0 "[ ]" 1
142 1 12 C H5 1 12 C H6 1.800 . 3.200 2.440 2.440 2.440 . 0 0 "[ ]" 1
143 1 11 A H8 1 12 C H6 3.000 3.000 7.000 5.056 5.056 5.056 . 0 0 "[ ]" 1
144 1 11 A H1' 1 12 C H6 2.500 2.500 5.000 4.901 4.901 4.901 . 0 0 "[ ]" 1
145 1 11 A H2' 1 12 C H6 1.800 . 3.200 2.381 2.381 2.381 . 0 0 "[ ]" 1
146 1 12 C H1' 1 12 C H6 2.500 2.500 5.000 3.682 3.682 3.682 . 0 0 "[ ]" 1
147 1 12 C H2' 1 12 C H6 2.500 2.500 5.000 3.356 3.356 3.356 . 0 0 "[ ]" 1
148 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.406 2.406 2.406 . 0 0 "[ ]" 1
149 1 12 C H4' 1 12 C H6 3.000 3.000 7.000 4.058 4.058 4.058 . 0 0 "[ ]" 1
150 1 13 C H5 1 13 C H6 1.800 . 3.200 2.440 2.440 2.440 . 0 0 "[ ]" 1
151 1 12 C H6 1 13 C H6 3.000 3.000 7.000 4.086 4.086 4.086 . 0 0 "[ ]" 1
152 1 13 C H1' 1 13 C H2' 1.800 . 3.200 17.903 17.903 17.903 14.703 1 1 [+] 1
153 1 12 C H2' 1 13 C H6 1.800 . 3.200 2.332 2.332 2.332 . 0 0 "[ ]" 1
154 1 12 C H1' 1 13 C H6 2.500 2.500 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1
155 1 13 C H1' 1 13 C H6 2.500 2.500 5.000 3.637 3.637 3.637 . 0 0 "[ ]" 1
156 1 13 C H2' 1 13 C H6 2.000 . 4.000 17.613 17.613 17.613 13.613 1 1 [+] 1
157 1 13 C H3' 1 13 C H6 2.000 . 4.000 2.815 2.815 2.815 . 0 0 "[ ]" 1
158 1 12 C H3' 1 13 C H6 2.500 2.500 5.000 3.183 3.183 3.183 . 0 0 "[ ]" 1
159 1 13 C H4' 1 13 C H6 3.000 3.000 7.000 4.191 4.191 4.191 . 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 19
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 0.200
_Distance_constraint_stats_list.Viol_max 0.032
_Distance_constraint_stats_list.Viol_rms 0.0125
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0105
_Distance_constraint_stats_list.Viol_average_violations_only 0.0200
_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 0.010 0.010 1 0 "[ ]"
1 2 G 0.012 0.012 1 0 "[ ]"
1 3 U 0.020 0.020 1 0 "[ ]"
1 4 G 0.097 0.029 1 0 "[ ]"
1 5 C 0.061 0.032 1 0 "[ ]"
1 9 G 0.061 0.032 1 0 "[ ]"
1 10 C 0.097 0.029 1 0 "[ ]"
1 11 A 0.020 0.020 1 0 "[ ]"
1 12 C 0.012 0.012 1 0 "[ ]"
1 13 C 0.010 0.010 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 O6 1 13 C H41 1.700 . 1.800 1.754 1.754 1.754 . 0 0 "[ ]" 2
2 1 1 G H21 1 13 C N3 3.000 2.900 3.100 3.012 3.012 3.012 . 0 0 "[ ]" 2
3 1 1 G H21 1 13 C O2 2.000 . 2.100 1.890 1.890 1.890 0.010 1 0 "[ ]" 2
4 1 1 G H1 1 13 C N3 1.900 . 2.000 1.853 1.853 1.853 . 0 0 "[ ]" 2
5 1 2 G O6 1 12 C H41 1.700 . 1.800 1.760 1.760 1.760 . 0 0 "[ ]" 2
6 1 2 G H21 1 12 C N3 3.000 2.900 3.100 3.062 3.062 3.062 . 0 0 "[ ]" 2
7 1 2 G H21 1 12 C O2 2.000 . 2.100 2.112 2.112 2.112 0.012 1 0 "[ ]" 2
8 1 2 G H1 1 12 C N3 1.900 . 2.000 1.869 1.869 1.869 . 0 0 "[ ]" 2
9 1 3 U O2 1 11 A H2 3.200 3.100 3.300 3.276 3.276 3.276 . 0 0 "[ ]" 2
10 1 3 U H3 1 11 A N1 1.900 . 2.000 1.836 1.836 1.836 . 0 0 "[ ]" 2
11 1 3 U O4 1 11 A H61 1.800 . 1.900 1.680 1.680 1.680 0.020 1 0 "[ ]" 2
12 1 4 G O6 1 10 C H41 1.700 . 1.800 1.821 1.821 1.821 0.021 1 0 "[ ]" 2
13 1 4 G H21 1 10 C N3 3.000 2.900 3.100 2.878 2.878 2.878 0.022 1 0 "[ ]" 2
14 1 4 G H21 1 10 C O2 2.000 . 2.100 2.129 2.129 2.129 0.029 1 0 "[ ]" 2
15 1 4 G H1 1 10 C N3 1.900 . 2.000 1.774 1.774 1.774 0.026 1 0 "[ ]" 2
16 1 5 C H41 1 9 G O6 1.700 . 1.800 1.802 1.802 1.802 0.002 1 0 "[ ]" 2
17 1 5 C N3 1 9 G H21 3.000 2.900 3.100 2.868 2.868 2.868 0.032 1 0 "[ ]" 2
18 1 5 C O2 1 9 G H21 2.000 . 2.100 1.908 1.908 1.908 . 0 0 "[ ]" 2
19 1 5 C N3 1 9 G H1 1.900 . 2.000 1.773 1.773 1.773 0.027 1 0 "[ ]" 2
stop_
save_
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