NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395369 |
1rrd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rrd
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 165
_Distance_constraint_stats_list.Viol_count 450
_Distance_constraint_stats_list.Viol_total 519.359
_Distance_constraint_stats_list.Viol_max 1.198
_Distance_constraint_stats_list.Viol_rms 0.1172
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0315
_Distance_constraint_stats_list.Viol_average_violations_only 0.1154
_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 1.171 0.816 10 1 "[ . +]"
1 2 A 0.633 0.047 9 0 "[ . 1]"
1 3 A 1.205 0.115 5 0 "[ . 1]"
1 4 G 0.282 0.052 5 0 "[ . 1]"
1 5 A 1.105 0.098 10 0 "[ . 1]"
1 6 G 0.186 0.036 5 0 "[ . 1]"
1 7 A 0.341 0.038 8 0 "[ . 1]"
1 8 A 0.262 0.023 2 0 "[ . 1]"
1 9 G 0.162 0.024 6 0 "[ . 1]"
1 10 C 0.045 0.007 8 0 "[ . 1]"
2 1 DG 4.322 0.669 3 3 "[ +-.* 1]"
2 2 DC 4.097 0.389 1 0 "[ . 1]"
2 3 DT 7.443 1.025 3 3 "[ + . *-1]"
2 4 DT 8.503 1.052 5 3 "[ + -*]"
2 5 DC 6.283 0.386 3 0 "[ . 1]"
2 6 DT 11.179 1.059 8 3 "[ -. + *]"
2 7 DC 12.826 1.198 4 4 "[* +* *1]"
2 8 DT 7.208 0.518 9 2 "[ -. +1]"
2 9 DT 8.050 0.904 7 2 "[ - + 1]"
2 10 DC 4.220 0.816 10 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 1 G H1' 1 1 G H8 . 3.200 4.000 3.784 3.769 3.803 . 0 0 "[ . 1]" 1
2 1 1 G H2' 1 1 G H8 . 3.400 4.200 3.896 3.811 3.976 . 0 0 "[ . 1]" 1
3 1 1 G H3' 1 1 G H8 . 2.400 3.200 3.182 3.109 3.207 0.007 4 0 "[ . 1]" 1
4 1 1 G H1' 1 1 G H4' . 3.000 3.600 3.006 2.983 3.098 0.017 3 0 "[ . 1]" 1
5 1 1 G H8 1 2 A H8 . 4.000 5.000 4.830 4.610 5.006 0.006 6 0 "[ . 1]" 1
6 1 1 G N1 2 10 DC N3 . 2.800 3.200 2.978 2.931 3.101 . 0 0 "[ . 1]" 1
7 1 1 G O6 2 10 DC N4 . 2.700 3.100 2.987 2.902 3.103 0.003 10 0 "[ . 1]" 1
8 1 1 G N2 2 10 DC O2 . 2.700 3.100 2.923 2.901 3.001 . 0 0 "[ . 1]" 1
9 1 2 A H1' 1 2 A H8 . 3.200 4.000 3.760 3.720 3.818 . 0 0 "[ . 1]" 1
10 1 2 A H2' 1 2 A H8 . 3.400 4.200 4.046 3.811 4.199 . 0 0 "[ . 1]" 1
11 1 2 A H3' 1 2 A H8 . 2.400 3.200 2.963 2.737 3.205 0.005 7 0 "[ . 1]" 1
12 1 1 G H1' 1 2 A H8 . 4.000 5.500 5.117 4.902 5.503 0.003 7 0 "[ . 1]" 1
13 1 1 G H2' 1 2 A H8 . . 3.500 2.639 2.389 3.184 . 0 0 "[ . 1]" 1
14 1 1 G H3' 1 2 A H8 . 4.000 5.500 4.004 3.953 4.214 0.047 9 0 "[ . 1]" 1
15 1 2 A H1' 1 2 A H4' . 3.000 3.600 3.285 3.107 3.437 . 0 0 "[ . 1]" 1
16 1 2 A H8 1 3 A H8 . 4.000 5.000 4.920 4.717 5.015 0.015 10 0 "[ . 1]" 1
17 1 2 A H2 2 9 DT H1' . 3.500 5.000 4.975 4.570 5.039 0.039 10 0 "[ . 1]" 1
18 1 2 A N1 2 9 DT N3 . 2.600 3.000 2.882 2.873 2.905 . 0 0 "[ . 1]" 1
19 1 2 A N6 2 9 DT O4 . 2.800 3.200 3.016 2.964 3.205 0.005 5 0 "[ . 1]" 1
20 1 3 A H1' 1 3 A H8 . 3.200 4.000 3.786 3.702 3.817 . 0 0 "[ . 1]" 1
21 1 3 A H2' 1 3 A H8 . 3.400 4.200 3.940 3.776 4.216 0.016 4 0 "[ . 1]" 1
22 1 3 A H3' 1 3 A H8 . 2.400 3.200 2.883 2.741 3.202 0.002 7 0 "[ . 1]" 1
23 1 2 A H1' 1 3 A H8 . 4.000 5.500 5.081 4.839 5.344 . 0 0 "[ . 1]" 1
24 1 2 A H2' 1 3 A H8 . . 3.300 2.641 2.277 3.107 . 0 0 "[ . 1]" 1
25 1 2 A H3' 1 3 A H8 . 3.600 4.600 3.621 3.569 3.793 0.031 1 0 "[ . 1]" 1
26 1 3 A H1' 1 3 A H4' . 3.000 3.600 3.229 3.051 3.512 . 0 0 "[ . 1]" 1
27 1 3 A H8 1 4 G H8 . 4.000 5.000 4.724 4.448 4.924 . 0 0 "[ . 1]" 1
28 1 3 A H2 2 8 DT H1' . 3.000 4.500 4.577 4.561 4.615 0.115 5 0 "[ . 1]" 1
29 1 3 A N1 2 8 DT N3 . 2.600 3.000 2.836 2.812 2.850 . 0 0 "[ . 1]" 1
30 1 3 A N6 2 8 DT O4 . 2.800 3.200 3.161 3.046 3.211 0.011 2 0 "[ . 1]" 1
31 1 4 G H1' 1 4 G H8 . 3.200 4.000 3.775 3.716 3.832 . 0 0 "[ . 1]" 1
32 1 4 G H2' 1 4 G H8 . 3.400 4.200 4.099 3.907 4.224 0.024 9 0 "[ . 1]" 1
33 1 4 G H3' 1 4 G H8 . 2.400 3.200 2.990 2.870 3.125 . 0 0 "[ . 1]" 1
34 1 3 A H1' 1 4 G H8 . 3.500 5.500 4.875 4.763 5.038 . 0 0 "[ . 1]" 1
35 1 3 A H2' 1 4 G H8 . . 3.300 2.377 2.223 2.604 . 0 0 "[ . 1]" 1
36 1 3 A H3' 1 4 G H8 . 3.000 5.000 3.469 3.069 3.962 . 0 0 "[ . 1]" 1
37 1 4 G H1' 1 4 G H4' . 3.000 3.600 3.332 3.181 3.508 . 0 0 "[ . 1]" 1
38 1 4 G H8 1 5 A H8 . 4.000 5.000 4.825 4.658 5.009 0.009 5 0 "[ . 1]" 1
39 1 4 G N1 2 7 DC N3 . 2.800 3.200 2.946 2.923 2.966 . 0 0 "[ . 1]" 1
40 1 4 G O6 2 7 DC N4 . 2.700 3.100 2.966 2.912 3.108 0.008 5 0 "[ . 1]" 1
41 1 4 G N2 2 7 DC O2 . 2.700 3.100 2.860 2.736 2.922 . 0 0 "[ . 1]" 1
42 1 5 A H1' 1 5 A H8 . 3.200 4.000 3.747 3.667 3.789 . 0 0 "[ . 1]" 1
43 1 5 A H2' 1 5 A H8 . 3.400 4.200 4.086 3.979 4.231 0.031 3 0 "[ . 1]" 1
44 1 5 A H3' 1 5 A H8 . 2.400 3.200 3.008 2.861 3.171 . 0 0 "[ . 1]" 1
45 1 4 G H1' 1 5 A H8 . 4.000 5.500 4.949 4.849 5.104 . 0 0 "[ . 1]" 1
46 1 4 G H2' 1 5 A H8 . . 3.100 2.555 2.336 2.754 . 0 0 "[ . 1]" 1
47 1 4 G H3' 1 5 A H8 . 3.000 5.000 3.491 3.159 3.915 . 0 0 "[ . 1]" 1
48 1 5 A H1' 1 5 A H4' . 3.000 3.600 3.297 3.143 3.529 . 0 0 "[ . 1]" 1
49 1 5 A H8 1 6 G H8 . 4.000 5.000 4.936 4.802 5.004 0.004 3 0 "[ . 1]" 1
50 1 5 A H2 2 6 DT H1' . 3.000 4.500 4.580 4.562 4.598 0.098 10 0 "[ . 1]" 1
51 1 5 A N1 2 6 DT N3 . 2.600 3.000 2.837 2.815 2.850 . 0 0 "[ . 1]" 1
52 1 5 A N6 2 6 DT O4 . 2.800 3.200 3.127 3.012 3.215 0.015 8 0 "[ . 1]" 1
53 1 6 G H1' 1 6 G H8 . 3.200 4.000 3.790 3.668 3.831 . 0 0 "[ . 1]" 1
54 1 6 G H2' 1 6 G H8 . 3.400 4.200 4.051 3.935 4.236 0.036 5 0 "[ . 1]" 1
55 1 6 G H3' 1 6 G H8 . 2.400 3.200 2.984 2.865 3.168 . 0 0 "[ . 1]" 1
56 1 5 A H1' 1 6 G H8 . 4.000 5.500 4.837 4.799 4.924 . 0 0 "[ . 1]" 1
57 1 5 A H2' 1 6 G H8 . . 3.300 2.293 2.209 2.534 . 0 0 "[ . 1]" 1
58 1 5 A H3' 1 6 G H8 . 3.000 5.000 3.292 2.994 3.904 0.006 6 0 "[ . 1]" 1
59 1 6 G H1' 1 6 G H4' . 3.000 3.600 3.276 3.176 3.467 . 0 0 "[ . 1]" 1
60 1 6 G H8 1 7 A H8 . 4.000 5.000 4.833 4.668 5.002 0.002 3 0 "[ . 1]" 1
61 1 6 G N1 2 5 DC N3 . 2.800 3.200 2.948 2.913 2.974 . 0 0 "[ . 1]" 1
62 1 6 G O6 2 5 DC N4 . 2.700 3.100 2.947 2.901 2.995 . 0 0 "[ . 1]" 1
63 1 6 G N2 2 5 DC O2 . 2.700 3.100 2.893 2.855 2.940 . 0 0 "[ . 1]" 1
64 1 7 A H1' 1 7 A H8 . 3.200 4.000 3.760 3.692 3.811 . 0 0 "[ . 1]" 1
65 1 7 A H2' 1 7 A H8 . 3.400 4.200 4.101 3.970 4.222 0.022 7 0 "[ . 1]" 1
66 1 7 A H3' 1 7 A H8 . 2.400 3.200 3.008 2.904 3.131 . 0 0 "[ . 1]" 1
67 1 6 G H1' 1 7 A H8 . 4.000 5.500 4.915 4.787 5.192 . 0 0 "[ . 1]" 1
68 1 6 G H2' 1 7 A H8 . . 3.100 2.432 2.244 2.738 . 0 0 "[ . 1]" 1
69 1 6 G H3' 1 7 A H8 . 3.000 5.000 3.456 3.153 3.833 . 0 0 "[ . 1]" 1
70 1 7 A H1' 1 7 A H4' . 3.000 3.600 3.321 3.183 3.493 . 0 0 "[ . 1]" 1
71 1 7 A H8 1 8 A H8 . 4.000 5.000 4.962 4.891 5.009 0.009 1 0 "[ . 1]" 1
72 1 7 A H2 2 4 DT H1' . 3.400 5.000 4.983 4.679 5.038 0.038 8 0 "[ . 1]" 1
73 1 7 A N1 2 4 DT N3 . 2.600 3.000 2.900 2.887 2.912 . 0 0 "[ . 1]" 1
74 1 7 A N6 2 4 DT O4 . 2.800 3.200 3.029 2.967 3.210 0.010 10 0 "[ . 1]" 1
75 1 8 A H1' 1 8 A H8 . 3.200 4.000 3.783 3.706 3.824 . 0 0 "[ . 1]" 1
76 1 8 A H2' 1 8 A H8 . 3.400 4.200 4.052 3.952 4.222 0.022 4 0 "[ . 1]" 1
77 1 8 A H3' 1 8 A H8 . 2.400 3.200 2.940 2.824 3.101 . 0 0 "[ . 1]" 1
78 1 7 A H1' 1 8 A H8 . 4.000 5.500 4.858 4.807 4.997 . 0 0 "[ . 1]" 1
79 1 7 A H2' 1 8 A H8 . . 3.100 2.333 2.230 2.509 . 0 0 "[ . 1]" 1
80 1 7 A H3' 1 8 A H8 . 3.000 5.000 3.340 2.991 3.723 0.009 7 0 "[ . 1]" 1
81 1 8 A H1' 1 8 A H4' . 3.000 3.600 3.307 3.187 3.522 . 0 0 "[ . 1]" 1
82 1 8 A H8 1 9 G H8 . 4.000 5.000 4.842 4.759 4.990 . 0 0 "[ . 1]" 1
83 1 8 A H2 2 3 DT H1' . 3.500 5.000 5.006 4.942 5.023 0.023 2 0 "[ . 1]" 1
84 1 8 A N1 2 3 DT N3 . 2.600 3.000 2.892 2.876 2.903 . 0 0 "[ . 1]" 1
85 1 8 A N6 2 3 DT O4 . 2.800 3.200 3.030 2.984 3.146 . 0 0 "[ . 1]" 1
86 1 9 G H1' 1 9 G H8 . 3.200 4.000 3.786 3.697 3.823 . 0 0 "[ . 1]" 1
87 1 9 G H2' 1 9 G H8 . 3.400 4.200 4.047 3.873 4.224 0.024 6 0 "[ . 1]" 1
88 1 9 G H3' 1 9 G H8 . 2.400 3.200 2.969 2.880 3.142 . 0 0 "[ . 1]" 1
89 1 8 A H1' 1 9 G H8 . 4.000 5.500 4.807 4.756 4.895 . 0 0 "[ . 1]" 1
90 1 8 A H2' 1 9 G H8 . . 3.000 2.285 2.205 2.447 . 0 0 "[ . 1]" 1
91 1 8 A H3' 1 9 G H8 . 3.000 5.000 3.329 2.996 3.706 0.004 4 0 "[ . 1]" 1
92 1 9 G H1' 1 9 G H4' . 3.000 3.600 3.294 3.157 3.508 . 0 0 "[ . 1]" 1
93 1 9 G H8 1 10 C H6 . 4.000 5.000 4.829 4.718 4.971 . 0 0 "[ . 1]" 1
94 1 9 G N1 2 2 DC N3 . 2.800 3.200 2.950 2.923 2.985 . 0 0 "[ . 1]" 1
95 1 9 G O6 2 2 DC N4 . 2.700 3.100 2.931 2.894 2.961 . 0 0 "[ . 1]" 1
96 1 9 G N2 2 2 DC O2 . 2.700 3.100 2.923 2.884 2.964 . 0 0 "[ . 1]" 1
97 1 10 C H1' 1 10 C H6 . 3.200 4.000 3.659 3.563 3.683 . 0 0 "[ . 1]" 1
98 1 10 C H2' 1 10 C H6 . 3.400 4.200 3.763 3.664 4.162 . 0 0 "[ . 1]" 1
99 1 10 C H3' 1 10 C H6 . 2.400 3.200 2.723 2.611 3.082 . 0 0 "[ . 1]" 1
100 1 9 G H1' 1 10 C H6 . 4.000 5.500 4.887 4.862 4.935 . 0 0 "[ . 1]" 1
101 1 9 G H2' 1 10 C H6 . . 3.100 2.338 2.276 2.500 . 0 0 "[ . 1]" 1
102 1 9 G H3' 1 10 C H6 . 3.000 5.000 3.283 2.994 3.789 0.006 9 0 "[ . 1]" 1
103 1 10 C H1' 1 10 C H4' . 3.000 3.600 3.183 3.143 3.423 . 0 0 "[ . 1]" 1
104 1 10 C N3 2 1 DG N1 . 2.800 3.500 2.958 2.943 2.967 . 0 0 "[ . 1]" 1
105 1 10 C N4 2 1 DG O6 . 2.700 3.100 2.947 2.926 2.961 . 0 0 "[ . 1]" 1
106 1 10 C O2 2 1 DG N2 . 2.700 3.100 2.924 2.904 2.933 . 0 0 "[ . 1]" 1
107 2 1 DG H1' 2 1 DG H8 . 3.630 4.030 3.800 3.661 3.871 . 0 0 "[ . 1]" 1
108 2 1 DG Q2' 2 1 DG H4' . 3.200 3.600 3.022 2.531 3.313 0.669 3 3 "[ +-.* 1]" 1
109 2 1 DG H8 2 2 DC H5 . 3.500 5.500 4.370 4.126 5.021 . 0 0 "[ . 1]" 1
110 1 10 C H41 2 1 DG H1 . 2.500 2.700 2.703 2.701 2.707 0.007 8 0 "[ . 1]" 1
111 2 2 DC H1' 2 2 DC H6 . 3.500 3.900 3.697 3.636 3.725 . 0 0 "[ . 1]" 1
112 2 1 DG H1' 2 2 DC H6 . 4.000 5.500 4.616 4.179 5.505 0.005 3 0 "[ . 1]" 1
113 2 1 DG Q2' 2 2 DC H6 . 2.500 3.000 2.390 2.111 2.972 0.389 1 0 "[ . 1]" 1
114 2 1 DG H3' 2 2 DC H6 . 3.000 5.000 4.159 3.362 4.593 . 0 0 "[ . 1]" 1
115 1 9 G H1 2 2 DC H41 . 2.500 2.700 2.689 2.496 2.717 0.017 2 0 "[ . 1]" 1
116 2 3 DT H1' 2 3 DT H6 . 3.500 3.900 3.725 3.673 3.755 . 0 0 "[ . 1]" 1
117 2 2 DC H1' 2 3 DT H6 . 4.000 5.500 4.261 3.951 4.973 0.049 3 0 "[ . 1]" 1
118 2 2 DC Q2' 2 3 DT H6 . 2.500 3.000 2.331 2.240 2.379 0.260 9 0 "[ . 1]" 1
119 2 2 DC H3' 2 3 DT H6 . 3.000 5.000 4.580 3.498 5.018 0.018 8 0 "[ . 1]" 1
120 2 3 DT Q2' 2 3 DT H4' . 3.500 3.900 3.156 2.475 3.458 1.025 3 3 "[ + . *-1]" 1
121 1 8 A H2 2 3 DT H3 . 2.500 3.000 3.007 3.002 3.011 0.011 8 0 "[ . 1]" 1
122 2 4 DT H1' 2 4 DT H6 . 3.500 3.900 3.729 3.660 3.765 . 0 0 "[ . 1]" 1
123 2 3 DT H1' 2 4 DT H6 . 3.500 5.500 4.203 3.499 4.921 0.001 10 0 "[ . 1]" 1
124 2 3 DT Q2' 2 4 DT H6 . 2.500 3.000 2.323 2.245 2.549 0.255 10 0 "[ . 1]" 1
125 2 3 DT H3' 2 4 DT H6 . 3.000 5.000 4.594 3.570 5.021 0.021 5 0 "[ . 1]" 1
126 2 4 DT Q2' 2 4 DT H4' . 3.600 4.000 3.221 2.548 3.462 1.052 5 3 "[ + -*]" 1
127 2 4 DT H6 2 5 DC H5 . 3.000 5.500 4.170 3.853 4.555 . 0 0 "[ . 1]" 1
128 1 7 A H2 2 4 DT H3 . 2.500 3.000 2.997 2.950 3.019 0.019 9 0 "[ . 1]" 1
129 2 5 DC H1' 2 5 DC H6 . 3.500 3.900 3.701 3.638 3.743 . 0 0 "[ . 1]" 1
130 2 4 DT H1' 2 5 DC H6 . 3.600 5.500 4.062 3.580 4.969 0.020 4 0 "[ . 1]" 1
131 2 4 DT Q2' 2 5 DC H6 . 2.500 3.000 2.247 2.142 2.388 0.358 8 0 "[ . 1]" 1
132 2 4 DT H3' 2 5 DC H6 . 3.000 5.000 4.560 3.502 5.002 0.002 6 0 "[ . 1]" 1
133 2 5 DC H1' 2 5 DC H4' . 3.100 3.150 2.943 2.714 3.094 0.386 3 0 "[ . 1]" 1
134 1 6 G H1 2 5 DC H41 . 2.500 2.700 2.670 2.492 2.722 0.022 7 0 "[ . 1]" 1
135 2 6 DT H1' 2 6 DT H6 . 3.500 3.900 3.739 3.699 3.765 . 0 0 "[ . 1]" 1
136 2 5 DC H1' 2 6 DT H6 . 3.500 5.500 4.291 3.581 5.003 . 0 0 "[ . 1]" 1
137 2 5 DC Q2' 2 6 DT H6 . 2.500 3.000 2.304 2.159 2.389 0.341 9 0 "[ . 1]" 1
138 2 5 DC H3' 2 6 DT H6 . 3.000 5.000 4.357 3.436 5.017 0.017 8 0 "[ . 1]" 1
139 2 6 DT H1' 2 6 DT H4' . 3.100 3.150 3.069 2.911 3.276 0.189 9 0 "[ . 1]" 1
140 2 6 DT Q2' 2 6 DT H4' . 3.600 4.000 3.197 2.541 3.481 1.059 8 3 "[ -. + *]" 1
141 2 6 DT H6 2 7 DC H5 . 3.000 5.500 3.996 3.645 4.326 . 0 0 "[ . 1]" 1
142 1 5 A H2 2 6 DT H3 . 2.500 3.000 3.019 3.012 3.023 0.023 3 0 "[ . 1]" 1
143 2 7 DC H1' 2 7 DC H6 . 3.500 3.900 3.718 3.650 3.765 . 0 0 "[ . 1]" 1
144 2 6 DT H1' 2 7 DC H6 . 3.500 5.500 3.846 3.459 4.725 0.041 9 0 "[ . 1]" 1
145 2 6 DT Q2' 2 7 DC H6 . 2.500 3.000 2.208 2.136 2.287 0.364 4 0 "[ . 1]" 1
146 2 6 DT H3' 2 7 DC H6 . 3.000 5.000 4.544 3.403 5.010 0.010 3 0 "[ . 1]" 1
147 2 7 DC H1' 2 7 DC H4' . 3.100 3.100 2.990 2.860 3.185 0.240 7 0 "[ . 1]" 1
148 2 7 DC Q2' 2 7 DC H4' . 3.600 4.000 3.114 2.402 3.487 1.198 4 4 "[* +- *1]" 1
149 1 4 G H1 2 7 DC H41 . 2.500 2.700 2.679 2.499 2.752 0.052 5 0 "[ . 1]" 1
150 2 8 DT H1' 2 8 DT H6 . 3.500 3.900 3.705 3.652 3.746 . 0 0 "[ . 1]" 1
151 2 7 DC H1' 2 8 DT H6 . 3.000 4.000 4.042 3.919 4.171 0.171 1 0 "[ . 1]" 1
152 2 7 DC Q2' 2 8 DT H6 . 2.500 3.000 2.223 1.982 2.375 0.518 9 2 "[ -. +1]" 1
153 2 7 DC H3' 2 8 DT H6 . 3.000 5.000 4.479 3.094 5.013 0.013 2 0 "[ . 1]" 1
154 1 3 A H2 2 8 DT H3 . 2.500 3.000 3.017 3.008 3.022 0.022 7 0 "[ . 1]" 1
155 2 9 DT H1' 2 9 DT H6 . 3.400 3.800 3.743 3.704 3.767 . 0 0 "[ . 1]" 1
156 2 8 DT H1' 2 9 DT H6 . 3.000 5.000 4.075 3.657 4.874 . 0 0 "[ . 1]" 1
157 2 8 DT Q2' 2 9 DT H6 . 2.500 3.000 2.218 2.152 2.272 0.348 5 0 "[ . 1]" 1
158 2 8 DT H3' 2 9 DT H6 . 3.000 5.000 4.542 3.626 5.000 . 0 0 "[ . 1]" 1
159 2 9 DT Q2' 2 9 DT H4' . 3.400 3.800 3.243 2.496 3.428 0.904 7 2 "[ - + 1]" 1
160 1 2 A H2 2 9 DT H3 . 2.500 3.000 2.968 2.776 3.017 0.017 5 0 "[ . 1]" 1
161 2 10 DC H1' 2 10 DC H6 . 3.500 3.900 3.701 3.520 3.751 . 0 0 "[ . 1]" 1
162 2 9 DT H1' 2 10 DC H6 . 3.000 4.000 4.003 3.926 4.115 0.115 5 0 "[ . 1]" 1
163 2 9 DT Q2' 2 10 DC H6 . 2.500 3.000 2.187 2.038 2.243 0.462 7 0 "[ . 1]" 1
164 2 9 DT H3' 2 10 DC H6 . 3.000 5.000 4.608 3.819 4.870 . 0 0 "[ . 1]" 1
165 1 1 G H1 2 10 DC H41 . 2.500 2.700 2.558 1.684 2.705 0.816 10 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 4
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 128.592
_Distance_constraint_stats_list.Viol_max 1.163
_Distance_constraint_stats_list.Viol_rms 0.4242
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3215
_Distance_constraint_stats_list.Viol_average_violations_only 0.4286
_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
2 2 DC 2.739 0.915 2 3 "[*+ . -1]"
2 5 DC 5.634 1.163 7 4 "[*- *. + 1]"
2 8 DT 2.181 0.736 2 3 "[ + -. *]"
2 10 DC 2.305 0.973 2 2 "[ + . - 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 2 2 DC Q2' 2 2 DC H4' . 3.400 3.800 3.129 2.485 3.412 0.915 2 3 "[*+ . -1]" 2
2 2 5 DC Q2' 2 5 DC H4' . 3.600 3.800 3.037 2.437 3.417 1.163 7 4 "[*- *. + 1]" 2
3 2 8 DT Q2' 2 8 DT H4' . 3.300 3.700 3.114 2.564 3.364 0.736 2 3 "[ + -. *]" 2
4 2 10 DC Q2' 2 10 DC H4' . 3.500 3.900 3.270 2.527 3.454 0.973 2 2 "[ + . - 1]" 2
stop_
save_
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