NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469833 |
1ajf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ajf
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 168
_Distance_constraint_stats_list.Viol_count 61
_Distance_constraint_stats_list.Viol_total 33.115
_Distance_constraint_stats_list.Viol_max 2.071
_Distance_constraint_stats_list.Viol_rms 0.3978
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1971
_Distance_constraint_stats_list.Viol_average_violations_only 0.5429
_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 0.698 0.698 1 1 [+]
1 2 A 3.122 1.159 1 1 [+]
1 3 C 3.761 1.159 1 1 [+]
1 4 A 2.580 0.808 1 1 [+]
1 5 G 3.039 1.601 1 1 [+]
1 6 G 3.193 1.350 1 1 [+]
1 7 G 4.294 1.795 1 1 [+]
1 8 G 2.913 1.795 1 1 [+]
1 9 A 0.329 0.301 1 0 "[ ]"
1 10 A 2.358 1.189 1 1 [+]
1 11 A 2.502 1.189 1 1 [+]
1 12 C 1.483 0.822 1 1 [+]
1 13 U 1.837 0.822 1 1 [+]
1 14 U 3.574 2.071 1 1 [+]
1 15 U 3.564 1.175 1 1 [+]
1 16 G 2.586 1.175 1 1 [+]
1 17 U 1.967 1.167 1 1 [+]
1 18 C 3.128 1.901 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 5 G H1 1 6 G H1 3.000 3.000 5.000 4.150 4.150 4.150 . 0 0 "[ ]" 1
2 1 5 G H1 1 13 U H3 3.000 3.000 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1
3 1 5 G H1 1 15 U H3 3.000 3.000 5.000 3.563 3.563 3.563 . 0 0 "[ ]" 1
4 1 6 G H1 1 14 U H3 3.000 3.000 5.000 3.801 3.801 3.801 . 0 0 "[ ]" 1
5 1 7 G H1 1 13 U H3 3.000 3.000 5.000 4.103 4.103 4.103 . 0 0 "[ ]" 1
6 1 13 U H3 1 14 U H3 3.000 3.000 5.000 2.982 2.982 2.982 0.018 1 0 "[ ]" 1
7 1 14 U H3 1 15 U H3 3.000 3.000 5.000 3.927 3.927 3.927 . 0 0 "[ ]" 1
8 1 16 G H1 1 17 U H3 3.000 3.000 5.000 3.679 3.679 3.679 . 0 0 "[ ]" 1
9 1 2 A H2 1 17 U H3 . 2.800 3.000 2.771 2.771 2.771 0.029 1 0 "[ ]" 1
10 1 7 G H1 1 12 C H41 1.800 . 5.000 2.730 2.730 2.730 . 0 0 "[ ]" 1
11 1 3 C H41 1 16 G H1 1.800 . 5.000 2.719 2.719 2.719 . 0 0 "[ ]" 1
12 1 2 A H2 1 16 G H1 1.800 . 5.000 4.836 4.836 4.836 . 0 0 "[ ]" 1
13 1 5 G H21 1 14 U H3 1.800 . 5.000 4.893 4.893 4.893 . 0 0 "[ ]" 1
14 1 6 G H21 1 13 U H3 1.800 . 5.000 4.859 4.859 4.859 . 0 0 "[ ]" 1
15 1 8 G H1 1 12 C H41 1.800 . 5.000 2.975 2.975 2.975 . 0 0 "[ ]" 1
16 1 6 G H1 1 6 G H21 1.800 . 5.000 2.206 2.206 2.206 . 0 0 "[ ]" 1
17 1 5 G H1 1 5 G H21 1.800 . 5.000 2.209 2.209 2.209 . 0 0 "[ ]" 1
18 1 1 G H1' 1 1 G H8 2.500 2.500 5.000 3.747 3.747 3.747 . 0 0 "[ ]" 1
19 1 1 G H8 1 1 G HO2' 2.500 2.500 5.000 5.698 5.698 5.698 0.698 1 1 [+] 1
20 1 1 G H1' 1 1 G HO2' 2.500 2.500 5.000 3.427 3.427 3.427 . 0 0 "[ ]" 1
21 1 2 A H1' 1 2 A H8 2.500 2.500 5.000 3.806 3.806 3.806 . 0 0 "[ ]" 1
22 1 2 A H8 1 2 A HO2' 2.500 2.500 5.000 5.407 5.407 5.407 0.407 1 0 "[ ]" 1
23 1 2 A H3' 1 2 A H8 2.500 2.500 5.000 2.695 2.695 2.695 . 0 0 "[ ]" 1
24 1 1 G H1' 1 2 A H8 2.500 2.500 5.000 4.881 4.881 4.881 . 0 0 "[ ]" 1
25 1 1 G HO2' 1 2 A H8 2.000 . 4.000 3.639 3.639 3.639 . 0 0 "[ ]" 1
26 1 2 A H2 1 3 C H1' 2.000 . 4.000 3.146 3.146 3.146 . 0 0 "[ ]" 1
27 1 2 A H2 1 18 C H1' 2.500 2.500 5.000 3.742 3.742 3.742 . 0 0 "[ ]" 1
28 1 2 A H1' 1 2 A HO2' 1.800 . 3.000 3.448 3.448 3.448 0.448 1 0 "[ ]" 1
29 1 2 A H1' 1 2 A H3' 2.500 2.500 5.000 3.837 3.837 3.837 . 0 0 "[ ]" 1
30 1 2 A HO2' 1 3 C H5 2.500 2.500 5.000 6.078 6.078 6.078 1.078 1 1 [+] 1
31 1 3 C H1' 1 3 C H6 2.500 2.500 5.000 3.631 3.631 3.631 . 0 0 "[ ]" 1
32 1 3 C H6 1 3 C HO2' 2.500 2.500 5.000 5.259 5.259 5.259 0.259 1 0 "[ ]" 1
33 1 3 C H3' 1 3 C H6 1.800 . 3.000 2.507 2.507 2.507 . 0 0 "[ ]" 1
34 1 2 A H1' 1 3 C H6 2.500 2.500 5.000 4.827 4.827 4.827 . 0 0 "[ ]" 1
35 1 2 A HO2' 1 3 C H6 1.800 . 3.000 4.159 4.159 4.159 1.159 1 1 [+] 1
36 1 2 A H3' 1 3 C H6 2.500 2.500 5.000 2.974 2.974 2.974 . 0 0 "[ ]" 1
37 1 3 C H1' 1 3 C HO2' 1.800 . 3.000 3.456 3.456 3.456 0.456 1 0 "[ ]" 1
38 1 4 A H1' 1 4 A H8 2.500 2.500 5.000 3.774 3.774 3.774 . 0 0 "[ ]" 1
39 1 4 A H8 1 4 A HO2' 2.500 2.500 5.000 5.615 5.615 5.615 0.615 1 1 [+] 1
40 1 4 A H3' 1 4 A H8 2.500 2.500 5.000 2.924 2.924 2.924 . 0 0 "[ ]" 1
41 1 3 C HO2' 1 4 A H8 1.800 . 3.000 3.808 3.808 3.808 0.808 1 1 [+] 1
42 1 3 C H1' 1 4 A H8 2.500 2.500 5.000 4.638 4.638 4.638 . 0 0 "[ ]" 1
43 1 4 A H8 1 5 G H8 3.000 3.000 7.000 5.193 5.193 5.193 . 0 0 "[ ]" 1
44 1 4 A H2 1 5 G H1' 2.500 2.500 5.000 4.874 4.874 4.874 . 0 0 "[ ]" 1
45 1 4 A H2 1 16 G H1' 2.000 . 4.000 3.315 3.315 3.315 . 0 0 "[ ]" 1
46 1 4 A H1' 1 4 A HO2' 1.800 . 3.000 3.459 3.459 3.459 0.459 1 0 "[ ]" 1
47 1 4 A H1' 1 4 A H3' 2.500 2.500 5.000 3.840 3.840 3.840 . 0 0 "[ ]" 1
48 1 5 G H1' 1 5 G H8 2.000 . 4.000 3.747 3.747 3.747 . 0 0 "[ ]" 1
49 1 5 G H8 1 5 G HO2' 2.000 . 4.000 5.601 5.601 5.601 1.601 1 1 [+] 1
50 1 5 G H3' 1 5 G H8 2.500 2.500 5.000 3.002 3.002 3.002 . 0 0 "[ ]" 1
51 1 4 A H1' 1 5 G H8 2.500 2.500 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 1
52 1 4 A HO2' 1 5 G H8 1.800 . 3.000 3.698 3.698 3.698 0.698 1 1 [+] 1
53 1 5 G H8 1 6 G H8 2.500 2.500 5.000 4.792 4.792 4.792 . 0 0 "[ ]" 1
54 1 5 G H1' 1 5 G HO2' 1.800 . 3.000 2.777 2.777 2.777 . 0 0 "[ ]" 1
55 1 5 G H1' 1 6 G H1' 2.500 2.500 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
56 1 6 G H1' 1 6 G H8 2.500 2.500 5.000 3.698 3.698 3.698 . 0 0 "[ ]" 1
57 1 6 G H8 1 6 G HO2' 2.500 2.500 5.000 5.686 5.686 5.686 0.686 1 1 [+] 1
58 1 6 G H3' 1 6 G H8 2.000 . 4.000 3.009 3.009 3.009 . 0 0 "[ ]" 1
59 1 5 G H1' 1 6 G H8 2.500 2.500 5.000 4.491 4.491 4.491 . 0 0 "[ ]" 1
60 1 5 G HO2' 1 6 G H8 1.800 . 3.000 3.707 3.707 3.707 0.707 1 1 [+] 1
61 1 5 G H3' 1 6 G H8 2.500 2.500 5.000 3.254 3.254 3.254 . 0 0 "[ ]" 1
62 1 6 G H1' 1 6 G HO2' 1.800 . 3.000 3.431 3.431 3.431 0.431 1 0 "[ ]" 1
63 1 6 G H1' 1 6 G H3' 2.500 2.500 5.000 3.674 3.674 3.674 . 0 0 "[ ]" 1
64 1 7 G H1' 1 7 G H8 2.000 . 4.000 3.728 3.728 3.728 . 0 0 "[ ]" 1
65 1 7 G H8 1 7 G HO2' 2.500 2.500 5.000 5.712 5.712 5.712 0.712 1 1 [+] 1
66 1 7 G H3' 1 7 G H8 2.000 . 4.000 3.249 3.249 3.249 . 0 0 "[ ]" 1
67 1 6 G H1' 1 7 G H8 2.500 2.500 5.000 4.598 4.598 4.598 . 0 0 "[ ]" 1
68 1 6 G HO2' 1 7 G H8 1.800 . 3.000 4.350 4.350 4.350 1.350 1 1 [+] 1
69 1 6 G H3' 1 7 G H8 2.000 . 4.000 3.042 3.042 3.042 . 0 0 "[ ]" 1
70 1 7 G H1' 1 7 G HO2' 1.800 . 3.000 3.433 3.433 3.433 0.433 1 0 "[ ]" 1
71 1 7 G H1' 1 7 G H3' 2.500 2.500 5.000 3.889 3.889 3.889 . 0 0 "[ ]" 1
72 1 7 G H8 1 8 G H8 2.500 2.500 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
73 1 8 G H1' 1 8 G H8 2.500 2.500 5.000 3.643 3.643 3.643 . 0 0 "[ ]" 1
74 1 8 G H8 1 8 G HO2' 2.500 2.500 5.000 5.685 5.685 5.685 0.685 1 1 [+] 1
75 1 8 G H3' 1 8 G H8 2.500 2.500 5.000 3.394 3.394 3.394 . 0 0 "[ ]" 1
76 1 7 G H1' 1 8 G H8 2.500 2.500 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1
77 1 7 G HO2' 1 8 G H8 1.800 . 3.000 4.795 4.795 4.795 1.795 1 1 [+] 1
78 1 7 G H3' 1 8 G H8 2.000 . 4.000 2.477 2.477 2.477 . 0 0 "[ ]" 1
79 1 8 G H1' 1 8 G HO2' 1.800 . 3.000 3.430 3.430 3.430 0.430 1 0 "[ ]" 1
80 1 8 G H1' 1 8 G H3' 2.500 2.500 5.000 3.864 3.864 3.864 . 0 0 "[ ]" 1
81 1 8 G HO2' 1 10 A H8 2.500 2.500 5.000 4.391 4.391 4.391 . 0 0 "[ ]" 1
82 1 8 G HO2' 1 9 A H8 2.500 2.500 5.000 3.735 3.735 3.735 . 0 0 "[ ]" 1
83 1 9 A H1' 1 9 A H8 2.000 . 4.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
84 1 9 A H1' 1 9 A H3' 2.000 . 4.000 3.902 3.902 3.902 . 0 0 "[ ]" 1
85 1 9 A H8 1 10 A H8 2.500 2.500 5.000 3.098 3.098 3.098 . 0 0 "[ ]" 1
86 1 9 A H2 1 10 A H1' 2.000 . 4.000 4.014 4.014 4.014 0.014 1 0 "[ ]" 1
87 1 9 A H1' 1 9 A H2 2.000 . 4.000 4.301 4.301 4.301 0.301 1 0 "[ ]" 1
88 1 10 A H1' 1 10 A H8 2.500 2.500 5.000 3.682 3.682 3.682 . 0 0 "[ ]" 1
89 1 10 A H3' 1 10 A H8 2.000 . 4.000 3.235 3.235 3.235 . 0 0 "[ ]" 1
90 1 10 A H8 1 10 A HO2' 2.500 2.500 5.000 5.683 5.683 5.683 0.683 1 1 [+] 1
91 1 9 A H1' 1 10 A H8 2.500 2.500 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
92 1 10 A H8 1 11 A H8 3.000 3.000 7.000 4.291 4.291 4.291 . 0 0 "[ ]" 1
93 1 10 A H1' 1 10 A H2 3.000 3.000 7.000 4.847 4.847 4.847 . 0 0 "[ ]" 1
94 1 10 A H2 1 11 A H1' 2.000 . 4.000 2.915 2.915 2.915 . 0 0 "[ ]" 1
95 1 10 A H2 1 11 A H2 3.000 3.000 7.000 5.670 5.670 5.670 . 0 0 "[ ]" 1
96 1 10 A H1' 1 10 A HO2' 1.800 . 3.000 3.459 3.459 3.459 0.459 1 0 "[ ]" 1
97 1 10 A H1' 1 10 A H3' 2.500 2.500 5.000 3.842 3.842 3.842 . 0 0 "[ ]" 1
98 1 11 A H1' 1 11 A H8 2.000 . 4.000 3.749 3.749 3.749 . 0 0 "[ ]" 1
99 1 11 A H8 1 11 A HO2' 2.500 2.500 5.000 5.511 5.511 5.511 0.511 1 1 [+] 1
100 1 11 A H3' 1 11 A H8 1.800 . 3.000 2.972 2.972 2.972 . 0 0 "[ ]" 1
101 1 10 A H1' 1 11 A H8 2.500 2.500 5.000 4.799 4.799 4.799 . 0 0 "[ ]" 1
102 1 10 A HO2' 1 11 A H8 1.800 . 3.000 4.189 4.189 4.189 1.189 1 1 [+] 1
103 1 10 A H3' 1 11 A H8 1.800 . 3.000 1.979 1.979 1.979 . 0 0 "[ ]" 1
104 1 11 A H8 1 12 C H5 3.000 3.000 7.000 3.857 3.857 3.857 . 0 0 "[ ]" 1
105 1 11 A H8 1 12 C H6 2.500 2.500 5.000 4.121 4.121 4.121 . 0 0 "[ ]" 1
106 1 11 A H1' 1 11 A HO2' 1.800 . 3.000 3.440 3.440 3.440 0.440 1 0 "[ ]" 1
107 1 11 A H1' 1 11 A H3' 2.500 2.500 5.000 3.863 3.863 3.863 . 0 0 "[ ]" 1
108 1 11 A H1' 1 11 A H2 2.500 2.500 5.000 4.736 4.736 4.736 . 0 0 "[ ]" 1
109 1 12 C H1' 1 12 C H6 2.500 2.500 5.000 3.595 3.595 3.595 . 0 0 "[ ]" 1
110 1 12 C H6 1 12 C HO2' 2.500 2.500 5.000 5.247 5.247 5.247 0.247 1 0 "[ ]" 1
111 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.648 2.648 2.648 . 0 0 "[ ]" 1
112 1 11 A HO2' 1 12 C H6 2.000 . 4.000 4.363 4.363 4.363 0.363 1 0 "[ ]" 1
113 1 11 A H3' 1 12 C H6 2.000 . 4.000 2.027 2.027 2.027 . 0 0 "[ ]" 1
114 1 12 C H6 1 13 U H5 3.000 3.000 7.000 3.293 3.293 3.293 . 0 0 "[ ]" 1
115 1 12 C H1' 1 13 U H5 2.500 2.500 5.000 5.052 5.052 5.052 0.052 1 0 "[ ]" 1
116 1 13 U H1' 1 13 U H6 2.000 . 4.000 3.594 3.594 3.594 . 0 0 "[ ]" 1
117 1 13 U H6 1 13 U HO2' 2.500 2.500 5.000 5.403 5.403 5.403 0.403 1 0 "[ ]" 1
118 1 13 U H3' 1 13 U H6 2.000 . 4.000 2.638 2.638 2.638 . 0 0 "[ ]" 1
119 1 12 C H1' 1 13 U H6 2.500 2.500 5.000 4.612 4.612 4.612 . 0 0 "[ ]" 1
120 1 12 C HO2' 1 13 U H6 1.800 . 3.000 3.822 3.822 3.822 0.822 1 1 [+] 1
121 1 13 U H6 1 14 U H5 3.000 3.000 7.000 5.174 5.174 5.174 . 0 0 "[ ]" 1
122 1 13 U H1' 1 13 U HO2' 1.800 . 3.000 3.124 3.124 3.124 0.124 1 0 "[ ]" 1
123 1 13 U H1' 1 13 U H4' 2.000 . 4.000 3.391 3.391 3.391 . 0 0 "[ ]" 1
124 1 13 U HO2' 1 14 U H5 2.500 2.500 5.000 5.198 5.198 5.198 0.198 1 0 "[ ]" 1
125 1 14 U H1' 1 14 U H6 2.500 2.500 5.000 3.685 3.685 3.685 . 0 0 "[ ]" 1
126 1 14 U H6 1 14 U HO2' 2.500 2.500 5.000 5.000 5.000 5.000 0.000 1 0 "[ ]" 1
127 1 14 U H3' 1 14 U H6 1.800 . 3.000 2.165 2.165 2.165 . 0 0 "[ ]" 1
128 1 13 U H1' 1 14 U H6 2.500 2.500 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1
129 1 13 U HO2' 1 14 U H6 1.800 . 3.000 3.196 3.196 3.196 0.196 1 0 "[ ]" 1
130 1 13 U H3' 1 14 U H6 2.500 2.500 5.000 3.746 3.746 3.746 . 0 0 "[ ]" 1
131 1 14 U H1' 1 14 U HO2' 1.800 . 3.000 3.453 3.453 3.453 0.453 1 0 "[ ]" 1
132 1 14 U H1' 1 14 U H3' 2.000 . 4.000 3.859 3.859 3.859 . 0 0 "[ ]" 1
133 1 14 U H1' 1 14 U H4' 2.000 . 4.000 3.391 3.391 3.391 . 0 0 "[ ]" 1
134 1 14 U H5 1 14 U HO2' 2.500 2.500 5.000 7.071 7.071 7.071 2.071 1 1 [+] 1
135 1 15 U H1' 1 15 U H6 2.500 2.500 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
136 1 15 U H6 1 15 U HO2' 2.000 . 4.000 5.100 5.100 5.100 1.100 1 1 [+] 1
137 1 15 U H3' 1 15 U H6 1.800 . 3.000 2.286 2.286 2.286 . 0 0 "[ ]" 1
138 1 14 U H1' 1 15 U H6 2.500 2.500 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
139 1 14 U HO2' 1 15 U H6 1.800 . 3.000 3.614 3.614 3.614 0.614 1 1 [+] 1
140 1 15 U H6 1 16 G H8 3.000 3.000 7.000 3.998 3.998 3.998 . 0 0 "[ ]" 1
141 1 15 U H1' 1 15 U HO2' 1.800 . 3.000 3.459 3.459 3.459 0.459 1 0 "[ ]" 1
142 1 15 U H1' 1 15 U H3' 2.000 . 4.000 3.845 3.845 3.845 . 0 0 "[ ]" 1
143 1 15 U H1' 1 15 U H4' 2.500 2.500 5.000 3.350 3.350 3.350 . 0 0 "[ ]" 1
144 1 16 G H1' 1 16 G H8 2.500 2.500 5.000 3.757 3.757 3.757 . 0 0 "[ ]" 1
145 1 16 G H8 1 16 G HO2' 2.500 2.500 5.000 5.747 5.747 5.747 0.747 1 1 [+] 1
146 1 15 U HO2' 1 16 G H8 1.800 . 3.000 4.175 4.175 4.175 1.175 1 1 [+] 1
147 1 15 U H3' 1 16 G H8 2.500 2.500 5.000 2.989 2.989 2.989 . 0 0 "[ ]" 1
148 1 16 G H1' 1 16 G HO2' 1.800 . 3.000 3.367 3.367 3.367 0.367 1 0 "[ ]" 1
149 1 16 G H1' 1 16 G H3' 2.000 . 4.000 3.896 3.896 3.896 . 0 0 "[ ]" 1
150 1 15 U HO2' 1 16 G H1' 2.500 2.500 5.000 5.202 5.202 5.202 0.202 1 0 "[ ]" 1
151 1 17 U H1' 1 17 U H6 2.500 2.500 5.000 3.534 3.534 3.534 . 0 0 "[ ]" 1
152 1 17 U H6 1 17 U HO2' 2.500 2.500 5.000 5.236 5.236 5.236 0.236 1 0 "[ ]" 1
153 1 17 U H3' 1 17 U H6 1.800 . 3.000 2.813 2.813 2.813 . 0 0 "[ ]" 1
154 1 16 G H1' 1 17 U H6 2.000 . 4.000 4.095 4.095 4.095 0.095 1 0 "[ ]" 1
155 1 16 G HO2' 1 17 U H6 1.800 . 3.000 2.176 2.176 2.176 . 0 0 "[ ]" 1
156 1 17 U H1' 1 17 U HO2' 1.800 . 3.000 3.430 3.430 3.430 0.430 1 0 "[ ]" 1
157 1 17 U H1' 1 17 U H3' 2.500 2.500 5.000 3.849 3.849 3.849 . 0 0 "[ ]" 1
158 1 17 U H1' 1 17 U H4' 2.500 2.500 5.000 3.404 3.404 3.404 . 0 0 "[ ]" 1
159 1 17 U H5 1 18 C H5 2.500 2.500 5.000 4.519 4.519 4.519 . 0 0 "[ ]" 1
160 1 18 C H1' 1 18 C H6 2.500 2.500 5.000 3.662 3.662 3.662 . 0 0 "[ ]" 1
161 1 18 C H6 1 18 C HO2' 2.500 2.500 5.000 5.050 5.050 5.050 0.050 1 0 "[ ]" 1
162 1 18 C H3' 1 18 C H6 1.800 . 3.000 2.217 2.217 2.217 . 0 0 "[ ]" 1
163 1 17 U H1' 1 18 C H6 2.500 2.500 5.000 5.009 5.009 5.009 0.009 1 0 "[ ]" 1
164 1 17 U HO2' 1 18 C H6 1.800 . 3.000 4.167 4.167 4.167 1.167 1 1 [+] 1
165 1 17 U H3' 1 18 C H6 2.500 2.500 5.000 3.199 3.199 3.199 . 0 0 "[ ]" 1
166 1 18 C H1' 1 18 C HO2' 1.800 . 3.000 2.258 2.258 2.258 . 0 0 "[ ]" 1
167 1 18 C H1' 1 18 C H3' 2.000 . 4.000 3.788 3.788 3.788 . 0 0 "[ ]" 1
168 1 18 C H5 1 18 C HO2' 2.500 2.500 5.000 6.901 6.901 6.901 1.901 1 1 [+] 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 27
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 0.683
_Distance_constraint_stats_list.Viol_max 0.132
_Distance_constraint_stats_list.Viol_rms 0.0373
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0253
_Distance_constraint_stats_list.Viol_average_violations_only 0.0380
_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 0.036 0.024 1 0 "[ ]"
1 2 A 0.067 0.045 1 0 "[ ]"
1 3 C 0.063 0.059 1 0 "[ ]"
1 4 A 0.025 0.025 1 0 "[ ]"
1 5 G 0.153 0.119 1 0 "[ ]"
1 6 G 0.243 0.132 1 0 "[ ]"
1 7 G 0.096 0.059 1 0 "[ ]"
1 12 C 0.096 0.059 1 0 "[ ]"
1 13 U 0.243 0.132 1 0 "[ ]"
1 14 U 0.153 0.119 1 0 "[ ]"
1 15 U 0.025 0.025 1 0 "[ ]"
1 16 G 0.063 0.059 1 0 "[ ]"
1 17 U 0.067 0.045 1 0 "[ ]"
1 18 C 0.036 0.024 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 18 C H41 1.700 . 1.800 1.618 1.618 1.618 . 0 0 "[ ]" 2
2 1 1 G H21 1 18 C N3 3.000 2.900 3.100 3.113 3.113 3.113 0.013 1 0 "[ ]" 2
3 1 1 G H21 1 18 C O2 2.000 . 2.100 1.876 1.876 1.876 0.024 1 0 "[ ]" 2
4 1 1 G H1 1 18 C N3 1.900 . 2.000 1.812 1.812 1.812 . 0 0 "[ ]" 2
5 1 2 A H2 1 17 U O2 3.200 3.100 3.300 3.318 3.318 3.318 0.018 1 0 "[ ]" 2
6 1 2 A N1 1 17 U H3 1.900 . 2.000 2.004 2.004 2.004 0.004 1 0 "[ ]" 2
7 1 2 A H61 1 17 U O4 1.800 . 1.900 1.655 1.655 1.655 0.045 1 0 "[ ]" 2
8 1 3 C H41 1 16 G O6 1.700 . 1.800 1.739 1.739 1.739 . 0 0 "[ ]" 2
9 1 3 C N3 1 16 G H21 3.000 2.900 3.100 3.104 3.104 3.104 0.004 1 0 "[ ]" 2
10 1 3 C O2 1 16 G H21 2.000 . 2.100 1.841 1.841 1.841 0.059 1 0 "[ ]" 2
11 1 3 C N3 1 16 G H1 1.900 . 2.000 1.842 1.842 1.842 . 0 0 "[ ]" 2
12 1 4 A H2 1 15 U O2 3.200 3.100 3.300 3.075 3.075 3.075 0.025 1 0 "[ ]" 2
13 1 4 A N1 1 15 U H3 1.900 . 2.000 1.871 1.871 1.871 . 0 0 "[ ]" 2
14 1 4 A H61 1 15 U O4 1.800 . 1.900 1.750 1.750 1.750 . 0 0 "[ ]" 2
15 1 4 A H2 1 15 U H3 2.900 2.800 3.000 2.909 2.909 2.909 . 0 0 "[ ]" 2
16 1 5 G H1 1 14 U O2 1.800 . 1.900 1.908 1.908 1.908 0.008 1 0 "[ ]" 2
17 1 5 G O6 1 14 U H3 1.900 . 2.000 2.017 2.017 2.017 0.017 1 0 "[ ]" 2
18 1 5 G O6 1 14 U O2 3.700 3.600 3.800 3.481 3.481 3.481 0.119 1 0 "[ ]" 2
19 1 5 G N1 1 14 U N3 3.700 3.600 3.800 3.809 3.809 3.809 0.009 1 0 "[ ]" 2
20 1 6 G H1 1 13 U O2 1.800 . 1.900 1.838 1.838 1.838 . 0 0 "[ ]" 2
21 1 6 G O6 1 13 U H3 1.900 . 2.000 2.019 2.019 2.019 0.019 1 0 "[ ]" 2
22 1 6 G O6 1 13 U O2 3.700 3.600 3.800 3.468 3.468 3.468 0.132 1 0 "[ ]" 2
23 1 6 G N1 1 13 U N3 3.700 3.600 3.800 3.893 3.893 3.893 0.093 1 0 "[ ]" 2
24 1 7 G O6 1 12 C H41 1.700 . 1.800 1.596 1.596 1.596 0.004 1 0 "[ ]" 2
25 1 7 G H21 1 12 C N3 3.000 2.900 3.100 3.133 3.133 3.133 0.033 1 0 "[ ]" 2
26 1 7 G H21 1 12 C O2 2.000 . 2.100 1.841 1.841 1.841 0.059 1 0 "[ ]" 2
27 1 7 G H1 1 12 C N3 1.900 . 2.000 1.803 1.803 1.803 . 0 0 "[ ]" 2
stop_
save_
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