NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394137 |
1r4h   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r4h
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 146
_Distance_constraint_stats_list.Viol_count 29
_Distance_constraint_stats_list.Viol_total 2.780
_Distance_constraint_stats_list.Viol_max 0.248
_Distance_constraint_stats_list.Viol_rms 0.0476
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0190
_Distance_constraint_stats_list.Viol_average_violations_only 0.0959
_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 0.087 0.043 1 0 "[ ]"
1 2 G 0.223 0.099 1 0 "[ ]"
1 3 G 0.373 0.146 1 0 "[ ]"
1 4 C 0.938 0.215 1 0 "[ ]"
1 5 A 1.221 0.215 1 0 "[ ]"
1 6 A 0.667 0.248 1 0 "[ ]"
1 7 G 0.378 0.169 1 0 "[ ]"
1 8 C 0.688 0.174 1 0 "[ ]"
1 9 C 0.455 0.174 1 0 "[ ]"
1 10 C 0.066 0.040 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 G H1' 1 1 G H3' 4.000 3.000 4.500 3.847 3.847 3.847 . 0 0 "[ ]" 1
2 1 1 G H1' 1 1 G H4' 3.300 2.300 3.800 3.327 3.327 3.327 . 0 0 "[ ]" 1
3 1 1 G H1' 1 1 G H5' 4.800 3.800 5.300 4.426 4.426 4.426 . 0 0 "[ ]" 1
4 1 1 G H1' 1 1 G H2' 3.000 . 3.500 2.768 2.768 2.768 . 0 0 "[ ]" 1
5 1 1 G H1' 1 1 G H5'' 5.300 4.300 5.800 5.027 5.027 5.027 . 0 0 "[ ]" 1
6 1 1 G H1' 1 2 G H1' 4.500 3.100 6.000 5.309 5.309 5.309 . 0 0 "[ ]" 1
7 1 1 G H3' 1 1 G H4' 3.000 . 3.500 3.031 3.031 3.031 . 0 0 "[ ]" 1
8 1 1 G H4' 1 1 G H5' 2.600 . 3.000 2.906 2.906 2.906 . 0 0 "[ ]" 1
9 1 1 G H4' 1 1 G H5'' 2.300 . 2.600 2.282 2.282 2.282 . 0 0 "[ ]" 1
10 1 1 G H1' 1 1 G H8 3.800 2.800 4.800 3.841 3.841 3.841 . 0 0 "[ ]" 1
11 1 1 G H3' 1 1 G H8 3.400 2.400 4.400 2.357 2.357 2.357 0.043 1 0 "[ ]" 1
12 1 1 G H4' 1 1 G H8 4.200 2.800 5.000 4.817 4.817 4.817 . 0 0 "[ ]" 1
13 1 1 G H5' 1 1 G H8 4.800 2.800 5.600 4.142 4.142 4.142 . 0 0 "[ ]" 1
14 1 1 G H2' 1 1 G H8 4.500 2.300 6.700 2.301 2.301 2.301 . 0 0 "[ ]" 1
15 1 1 G H5'' 1 1 G H8 4.800 2.800 5.600 5.440 5.440 5.440 . 0 0 "[ ]" 1
16 1 1 G H8 1 2 G H8 4.500 2.500 6.100 4.530 4.530 4.530 . 0 0 "[ ]" 1
17 1 1 G H1' 1 2 G H8 3.800 2.800 4.600 4.634 4.634 4.634 0.034 1 0 "[ ]" 1
18 1 1 G H3' 1 2 G H8 3.400 2.400 4.400 4.410 4.410 4.410 0.010 1 0 "[ ]" 1
19 1 1 G H2' 1 2 G H8 3.500 . 5.300 2.580 2.580 2.580 . 0 0 "[ ]" 1
20 1 1 G H2' 1 1 G H3' 2.400 2.100 2.900 2.346 2.346 2.346 . 0 0 "[ ]" 1
21 1 1 G H2' 1 1 G H4' 3.600 3.100 4.000 3.852 3.852 3.852 . 0 0 "[ ]" 1
22 1 1 G H2' 1 1 G H5' 3.500 2.400 5.000 4.697 4.697 4.697 . 0 0 "[ ]" 1
23 1 2 G H1' 1 2 G H3' 4.000 3.000 4.500 3.843 3.843 3.843 . 0 0 "[ ]" 1
24 1 2 G H1' 1 2 G H4' 3.300 2.300 3.800 3.334 3.334 3.334 . 0 0 "[ ]" 1
25 1 2 G H1' 1 2 G H5' 4.800 3.800 5.300 4.541 4.541 4.541 . 0 0 "[ ]" 1
26 1 2 G H1' 1 2 G H2' 3.000 . 3.500 2.757 2.757 2.757 . 0 0 "[ ]" 1
27 1 2 G H1' 1 2 G H5'' 5.300 4.300 5.800 5.221 5.221 5.221 . 0 0 "[ ]" 1
28 1 2 G H1' 1 3 G H1' 4.500 3.100 6.000 5.106 5.106 5.106 . 0 0 "[ ]" 1
29 1 2 G H3' 1 2 G H4' 3.000 2.500 3.500 3.036 3.036 3.036 . 0 0 "[ ]" 1
30 1 2 G H4' 1 2 G H5' 2.600 . 3.000 2.621 2.621 2.621 . 0 0 "[ ]" 1
31 1 2 G H4' 1 2 G H5'' 2.300 . 2.600 2.338 2.338 2.338 . 0 0 "[ ]" 1
32 1 2 G H1' 1 2 G H8 3.800 2.800 4.600 3.884 3.884 3.884 . 0 0 "[ ]" 1
33 1 2 G H3' 1 2 G H8 3.200 2.200 4.000 2.181 2.181 2.181 0.019 1 0 "[ ]" 1
34 1 2 G H4' 1 2 G H8 4.200 2.800 5.000 4.629 4.629 4.629 . 0 0 "[ ]" 1
35 1 2 G H5' 1 2 G H8 4.800 2.800 5.600 4.419 4.419 4.419 . 0 0 "[ ]" 1
36 1 2 G H2' 1 2 G H8 3.700 . 4.500 2.614 2.614 2.614 . 0 0 "[ ]" 1
37 1 2 G H5'' 1 2 G H8 4.800 2.800 5.600 4.902 4.902 4.902 . 0 0 "[ ]" 1
38 1 2 G H8 1 3 G H8 4.500 2.500 5.900 3.659 3.659 3.659 . 0 0 "[ ]" 1
39 1 2 G H2' 1 2 G H3' 2.400 2.100 2.700 2.348 2.348 2.348 . 0 0 "[ ]" 1
40 1 2 G H2' 1 2 G H4' 3.800 3.500 4.100 3.837 3.837 3.837 . 0 0 "[ ]" 1
41 1 2 G H2' 1 3 G H5' 2.900 . 3.300 3.311 3.311 3.311 0.011 1 0 "[ ]" 1
42 1 2 G H2' 1 3 G H5'' 4.300 . 5.400 4.918 4.918 4.918 . 0 0 "[ ]" 1
43 1 2 G H3' 1 3 G H1' 4.800 3.400 6.300 6.351 6.351 6.351 0.051 1 0 "[ ]" 1
44 1 2 G H2' 1 3 G H1' 4.500 3.100 6.000 4.155 4.155 4.155 . 0 0 "[ ]" 1
45 1 2 G H1' 1 3 G H8 3.800 2.800 4.600 4.699 4.699 4.699 0.099 1 0 "[ ]" 1
46 1 2 G H3' 1 3 G H8 2.800 . 3.600 3.336 3.336 3.336 . 0 0 "[ ]" 1
47 1 2 G H2' 1 3 G H8 2.200 . 3.000 2.005 2.005 2.005 . 0 0 "[ ]" 1
48 1 3 G H1' 1 3 G H3' 4.000 3.000 4.500 3.851 3.851 3.851 . 0 0 "[ ]" 1
49 1 3 G H1' 1 3 G H4' 3.300 2.300 3.800 3.317 3.317 3.317 . 0 0 "[ ]" 1
50 1 3 G H1' 1 3 G H5' 4.800 3.800 5.300 4.481 4.481 4.481 . 0 0 "[ ]" 1
51 1 3 G H1' 1 3 G H2' 3.000 . 3.500 2.755 2.755 2.755 . 0 0 "[ ]" 1
52 1 3 G H1' 1 3 G H5'' 5.300 4.300 5.800 5.173 5.173 5.173 . 0 0 "[ ]" 1
53 1 3 G H1' 1 4 C H5 4.000 3.500 5.500 5.418 5.418 5.418 . 0 0 "[ ]" 1
54 1 3 G H1' 1 4 C H1' 4.500 4.000 6.500 5.171 5.171 5.171 . 0 0 "[ ]" 1
55 1 3 G H3' 1 3 G H4' 3.000 2.500 3.500 3.035 3.035 3.035 . 0 0 "[ ]" 1
56 1 3 G H3' 1 4 C H5' 4.000 . 4.800 3.760 3.760 3.760 . 0 0 "[ ]" 1
57 1 3 G H1' 1 3 G H8 3.500 2.500 4.300 3.885 3.885 3.885 . 0 0 "[ ]" 1
58 1 3 G H3' 1 3 G H8 3.200 2.200 4.200 2.427 2.427 2.427 . 0 0 "[ ]" 1
59 1 3 G H4' 1 3 G H8 4.200 2.800 5.000 4.452 4.452 4.452 . 0 0 "[ ]" 1
60 1 3 G H2' 1 3 G H8 3.700 . 4.100 3.216 3.216 3.216 . 0 0 "[ ]" 1
61 1 3 G H8 1 4 C H6 4.500 4.000 5.900 5.045 5.045 5.045 . 0 0 "[ ]" 1
62 1 3 G H2' 1 3 G H3' 2.400 . 2.800 2.350 2.350 2.350 . 0 0 "[ ]" 1
63 1 3 G H2' 1 3 G H4' 3.800 3.500 4.100 3.837 3.837 3.837 . 0 0 "[ ]" 1
64 1 3 G H1' 1 4 C H6 3.800 2.800 4.600 4.746 4.746 4.746 0.146 1 0 "[ ]" 1
65 1 3 G H3' 1 4 C H6 2.800 . 3.600 3.666 3.666 3.666 0.066 1 0 "[ ]" 1
66 1 3 G H2' 1 4 C H6 2.800 . 3.600 2.230 2.230 2.230 . 0 0 "[ ]" 1
67 1 4 C H1' 1 4 C H3' 4.000 3.000 4.500 3.714 3.714 3.714 . 0 0 "[ ]" 1
68 1 4 C H1' 1 4 C H4' 3.300 2.300 3.800 3.333 3.333 3.333 . 0 0 "[ ]" 1
69 1 4 C H1' 1 4 C H2' 3.000 . 3.500 2.679 2.679 2.679 . 0 0 "[ ]" 1
70 1 4 C H1' 1 4 C H6 3.300 2.500 4.300 3.734 3.734 3.734 . 0 0 "[ ]" 1
71 1 4 C H2' 1 4 C H6 3.700 . 4.500 2.957 2.957 2.957 . 0 0 "[ ]" 1
72 1 4 C H2' 1 4 C H3' 2.400 2.100 2.700 2.412 2.412 2.412 . 0 0 "[ ]" 1
73 1 4 C H2' 1 4 C H4' 3.900 3.600 4.200 3.705 3.705 3.705 . 0 0 "[ ]" 1
74 1 4 C H5 1 5 A H1' 3.800 2.300 5.000 5.162 5.162 5.162 0.162 1 0 "[ ]" 1
75 1 4 C H1' 1 5 A H8 3.800 2.800 4.600 4.730 4.730 4.730 0.130 1 0 "[ ]" 1
76 1 4 C H2' 1 5 A H8 2.800 2.300 3.600 2.191 2.191 2.191 0.109 1 0 "[ ]" 1
77 1 4 C H5 1 5 A H8 4.200 3.200 5.200 5.311 5.311 5.311 0.111 1 0 "[ ]" 1
78 1 4 C H1' 1 5 A H1' 5.000 4.500 6.000 6.215 6.215 6.215 0.215 1 0 "[ ]" 1
79 1 5 A H1' 1 5 A H3' 4.000 3.000 4.500 3.923 3.923 3.923 . 0 0 "[ ]" 1
80 1 5 A H1' 1 5 A H2' 3.000 . 3.500 2.957 2.957 2.957 . 0 0 "[ ]" 1
81 1 5 A H1' 1 6 A H8 3.200 2.600 4.400 2.509 2.509 2.509 0.091 1 0 "[ ]" 1
82 1 5 A H2 1 6 A H2 4.500 3.500 5.600 4.483 4.483 4.483 . 0 0 "[ ]" 1
83 1 5 A H1' 1 5 A H2 4.500 3.500 5.500 4.487 4.487 4.487 . 0 0 "[ ]" 1
84 1 5 A H8 1 6 A H8 4.500 3.500 5.700 5.106 5.106 5.106 . 0 0 "[ ]" 1
85 1 5 A H2 1 6 A H8 3.500 . 4.600 4.664 4.664 4.664 0.064 1 0 "[ ]" 1
86 1 5 A H1' 1 5 A H8 3.200 2.200 4.000 3.852 3.852 3.852 . 0 0 "[ ]" 1
87 1 5 A H3' 1 5 A H8 3.000 . 3.800 3.954 3.954 3.954 0.154 1 0 "[ ]" 1
88 1 5 A H2' 1 5 A H8 3.700 . 4.900 2.420 2.420 2.420 . 0 0 "[ ]" 1
89 1 5 A H2' 1 5 A H3' 2.400 2.100 2.700 2.306 2.306 2.306 . 0 0 "[ ]" 1
90 1 6 A H1' 1 6 A H3' 4.000 3.000 4.500 3.955 3.955 3.955 . 0 0 "[ ]" 1
91 1 6 A H1' 1 6 A H4' 3.300 2.300 3.800 3.658 3.658 3.658 . 0 0 "[ ]" 1
92 1 5 A H2' 1 6 A H8 2.400 . 3.200 3.386 3.386 3.386 0.186 1 0 "[ ]" 1
93 1 6 A H1' 1 6 A H8 3.800 2.800 4.800 3.860 3.860 3.860 . 0 0 "[ ]" 1
94 1 6 A H3' 1 6 A H8 2.800 . 3.600 3.848 3.848 3.848 0.248 1 0 "[ ]" 1
95 1 6 A H4' 1 6 A H8 4.200 3.400 5.000 4.630 4.630 4.630 . 0 0 "[ ]" 1
96 1 6 A H2' 1 6 A H8 3.700 . 4.900 2.066 2.066 2.066 . 0 0 "[ ]" 1
97 1 6 A H8 1 7 G H8 4.500 2.500 5.700 5.618 5.618 5.618 . 0 0 "[ ]" 1
98 1 6 A H1' 1 7 G H8 3.200 . 4.400 4.400 4.400 4.400 . 0 0 "[ ]" 1
99 1 6 A H2' 1 7 G H8 3.800 2.800 5.000 3.712 3.712 3.712 . 0 0 "[ ]" 1
100 1 6 A H3' 1 7 G H8 3.300 2.300 4.100 4.179 4.179 4.179 0.079 1 0 "[ ]" 1
101 1 7 G H1' 1 7 G H8 3.800 2.600 4.600 3.884 3.884 3.884 . 0 0 "[ ]" 1
102 1 7 G H2' 1 7 G H8 2.800 . 4.300 3.356 3.356 3.356 . 0 0 "[ ]" 1
103 1 7 G H8 1 8 C H6 3.800 2.800 4.800 4.026 4.026 4.026 . 0 0 "[ ]" 1
104 1 7 G H1' 1 8 C H5 4.000 2.600 5.500 5.551 5.551 5.551 0.051 1 0 "[ ]" 1
105 1 7 G H8 1 8 C H5 4.200 3.200 5.400 3.666 3.666 3.666 . 0 0 "[ ]" 1
106 1 8 C H1' 1 8 C H3' 4.000 3.000 4.500 3.839 3.839 3.839 . 0 0 "[ ]" 1
107 1 8 C H1' 1 8 C H4' 3.300 2.300 3.800 3.365 3.365 3.365 . 0 0 "[ ]" 1
108 1 8 C H1' 1 8 C H2' 3.000 . 3.500 2.745 2.745 2.745 . 0 0 "[ ]" 1
109 1 8 C H1' 1 9 C H1' 4.600 2.800 5.700 5.783 5.783 5.783 0.083 1 0 "[ ]" 1
110 1 8 C H1' 1 9 C H5 3.800 . 4.800 4.974 4.974 4.974 0.174 1 0 "[ ]" 1
111 1 8 C H3' 1 8 C H4' 3.000 2.500 3.500 3.039 3.039 3.039 . 0 0 "[ ]" 1
112 1 7 G H1' 1 8 C H6 3.500 2.500 3.900 4.069 4.069 4.069 0.169 1 0 "[ ]" 1
113 1 7 G H3' 1 8 C H6 3.000 . 6.000 3.732 3.732 3.732 . 0 0 "[ ]" 1
114 1 7 G H2' 1 8 C H6 2.600 . 3.400 1.920 1.920 1.920 0.080 1 0 "[ ]" 1
115 1 8 C H1' 1 8 C H6 3.800 2.800 4.600 3.478 3.478 3.478 . 0 0 "[ ]" 1
116 1 8 C H3' 1 8 C H6 3.200 2.200 4.000 3.222 3.222 3.222 . 0 0 "[ ]" 1
117 1 8 C H5' 1 8 C H6 4.800 2.800 5.600 4.303 4.303 4.303 . 0 0 "[ ]" 1
118 1 8 C H2' 1 8 C H6 3.700 . 4.900 3.990 3.990 3.990 . 0 0 "[ ]" 1
119 1 8 C H5'' 1 8 C H6 4.800 2.800 5.600 2.924 2.924 2.924 . 0 0 "[ ]" 1
120 1 8 C H6 1 9 C H6 4.500 2.500 6.100 5.284 5.284 5.284 . 0 0 "[ ]" 1
121 1 8 C H2' 1 8 C H3' 2.400 2.100 2.700 2.346 2.346 2.346 . 0 0 "[ ]" 1
122 1 8 C H2' 1 8 C H4' 3.800 3.500 4.100 3.841 3.841 3.841 . 0 0 "[ ]" 1
123 1 9 C H1' 1 9 C H3' 4.000 3.000 4.500 3.832 3.832 3.832 . 0 0 "[ ]" 1
124 1 9 C H1' 1 9 C H4' 3.300 2.300 3.800 3.386 3.386 3.386 . 0 0 "[ ]" 1
125 1 9 C H1' 1 9 C H5' 4.800 3.800 5.300 5.225 5.225 5.225 . 0 0 "[ ]" 1
126 1 9 C H1' 1 9 C H2' 3.000 . 3.500 2.759 2.759 2.759 . 0 0 "[ ]" 1
127 1 9 C H3' 1 9 C H4' 3.000 2.500 3.500 3.040 3.040 3.040 . 0 0 "[ ]" 1
128 1 8 C H1' 1 9 C H6 3.800 2.800 4.600 4.547 4.547 4.547 . 0 0 "[ ]" 1
129 1 8 C H3' 1 9 C H6 2.800 . 3.600 3.319 3.319 3.319 . 0 0 "[ ]" 1
130 1 8 C H5 1 9 C H6 4.800 3.800 6.000 6.040 6.040 6.040 0.040 1 0 "[ ]" 1
131 1 8 C H2' 1 9 C H6 2.600 . 3.400 1.908 1.908 1.908 0.092 1 0 "[ ]" 1
132 1 9 C H1' 1 9 C H6 3.800 2.800 4.600 3.450 3.450 3.450 . 0 0 "[ ]" 1
133 1 9 C H3' 1 9 C H6 3.200 2.200 4.000 3.253 3.253 3.253 . 0 0 "[ ]" 1
134 1 9 C H2' 1 9 C H6 3.700 . 4.300 4.057 4.057 4.057 . 0 0 "[ ]" 1
135 1 9 C H6 1 10 C H6 4.500 2.500 5.700 5.443 5.443 5.443 . 0 0 "[ ]" 1
136 1 10 C H1' 1 10 C H3' 4.000 3.000 4.500 3.847 3.847 3.847 . 0 0 "[ ]" 1
137 1 10 C H1' 1 10 C H2' 3.000 . 3.500 2.770 2.770 2.770 . 0 0 "[ ]" 1
138 1 10 C H3' 1 10 C H4' 2.650 2.250 3.050 3.037 3.037 3.037 . 0 0 "[ ]" 1
139 1 9 C H1' 1 10 C H6 3.800 2.800 4.600 4.640 4.640 4.640 0.040 1 0 "[ ]" 1
140 1 9 C H3' 1 10 C H6 2.800 . 3.600 3.626 3.626 3.626 0.026 1 0 "[ ]" 1
141 1 9 C H2' 1 10 C H6 2.600 . 3.400 2.113 2.113 2.113 . 0 0 "[ ]" 1
142 1 10 C H3' 1 10 C H6 3.400 2.400 4.200 3.955 3.955 3.955 . 0 0 "[ ]" 1
143 1 10 C H4' 1 10 C H6 4.800 3.400 6.000 4.378 4.378 4.378 . 0 0 "[ ]" 1
144 1 10 C H5' 1 10 C H6 4.800 2.800 5.600 3.810 3.810 3.810 . 0 0 "[ ]" 1
145 1 2 G H1 1 3 G H1 4.000 3.200 5.500 4.731 4.731 4.731 . 0 0 "[ ]" 1
146 1 1 G H1 1 2 G H1 4.000 3.200 5.500 5.056 5.056 5.056 . 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 24
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 0.483
_Distance_constraint_stats_list.Viol_max 0.265
_Distance_constraint_stats_list.Viol_rms 0.0568
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0201
_Distance_constraint_stats_list.Viol_average_violations_only 0.0805
_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 0.104 0.084 1 0 "[ ]"
1 2 G 0.036 0.036 1 0 "[ ]"
1 3 G 0.050 0.050 1 0 "[ ]"
1 4 C 0.293 0.265 1 0 "[ ]"
1 7 G 0.293 0.265 1 0 "[ ]"
1 8 C 0.050 0.050 1 0 "[ ]"
1 9 C 0.036 0.036 1 0 "[ ]"
1 10 C 0.104 0.084 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 N2 1 10 C O2 3.050 2.750 3.650 3.646 3.646 3.646 . 0 0 "[ ]" 2
2 1 1 G N1 1 10 C N3 2.900 2.600 3.200 3.038 3.038 3.038 . 0 0 "[ ]" 2
3 1 1 G O6 1 10 C N4 2.720 2.220 3.320 2.233 2.233 2.233 . 0 0 "[ ]" 2
4 1 1 G H21 1 10 C O2 2.080 . 2.680 2.700 2.700 2.700 0.020 1 0 "[ ]" 2
5 1 1 G H1 1 10 C N3 1.850 . 2.150 2.125 2.125 2.125 . 0 0 "[ ]" 2
6 1 1 G O6 1 10 C H42 1.750 . 2.350 2.434 2.434 2.434 0.084 1 0 "[ ]" 2
7 1 2 G N2 1 9 C O2 3.050 2.750 3.650 2.965 2.965 2.965 . 0 0 "[ ]" 2
8 1 2 G N1 1 9 C N3 2.900 2.600 3.200 2.898 2.898 2.898 . 0 0 "[ ]" 2
9 1 2 G O6 1 9 C N4 2.720 2.220 3.320 2.784 2.784 2.784 . 0 0 "[ ]" 2
10 1 2 G H21 1 9 C O2 2.080 . 2.680 2.200 2.200 2.200 . 0 0 "[ ]" 2
11 1 2 G H1 1 9 C N3 1.850 . 2.150 2.186 2.186 2.186 0.036 1 0 "[ ]" 2
12 1 2 G O6 1 9 C H41 1.750 . 2.350 1.777 1.777 1.777 . 0 0 "[ ]" 2
13 1 3 G N2 1 8 C O2 3.050 2.750 3.650 3.469 3.469 3.469 . 0 0 "[ ]" 2
14 1 3 G N1 1 8 C N3 2.900 2.600 3.200 3.157 3.157 3.157 . 0 0 "[ ]" 2
15 1 3 G O6 1 8 C N4 2.720 2.220 3.320 2.814 2.814 2.814 . 0 0 "[ ]" 2
16 1 3 G H21 1 8 C O2 2.080 . 2.680 2.473 2.473 2.473 . 0 0 "[ ]" 2
17 1 3 G H1 1 8 C N3 1.850 . 2.150 2.200 2.200 2.200 0.050 1 0 "[ ]" 2
18 1 3 G O6 1 8 C H41 1.750 . 2.350 1.935 1.935 1.935 . 0 0 "[ ]" 2
19 1 4 C O2 1 7 G N2 3.050 2.750 4.050 3.457 3.457 3.457 . 0 0 "[ ]" 2
20 1 4 C N3 1 7 G N1 2.900 2.600 3.900 2.879 2.879 2.879 . 0 0 "[ ]" 2
21 1 4 C N4 1 7 G O6 2.720 2.220 3.720 2.346 2.346 2.346 . 0 0 "[ ]" 2
22 1 4 C O2 1 7 G H21 2.080 . 3.080 3.108 3.108 3.108 0.028 1 0 "[ ]" 2
23 1 4 C N3 1 7 G H1 1.850 . 2.850 2.618 2.618 2.618 . 0 0 "[ ]" 2
24 1 4 C H42 1 7 G O6 1.750 . 2.750 3.015 3.015 3.015 0.265 1 0 "[ ]" 2
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