NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
621350 |
5w3n   |
30304 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5w3n
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 88
_Distance_constraint_stats_list.Viol_count 1760
_Distance_constraint_stats_list.Viol_total 4040.623
_Distance_constraint_stats_list.Viol_max 0.313
_Distance_constraint_stats_list.Viol_rms 0.0504
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1148
_Distance_constraint_stats_list.Viol_average_violations_only 0.1148
_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 68 TYR 0.934 0.091 7 0 "[ . 1 . 2]"
1 72 THR 1.689 0.103 7 0 "[ . 1 . 2]"
1 74 THR 2.086 0.116 7 0 "[ . 1 . 2]"
1 77 TYR 1.382 0.097 15 0 "[ . 1 . 2]"
1 91 THR 1.351 0.113 19 0 "[ . 1 . 2]"
1 93 TYR 1.972 0.127 19 0 "[ . 1 . 2]"
1 95 THR 2.606 0.149 11 0 "[ . 1 . 2]"
1 102 TYR 2.931 0.191 9 0 "[ . 1 . 2]"
1 105 THR 2.265 0.146 9 0 "[ . 1 . 2]"
1 108 TYR 2.119 0.134 7 0 "[ . 1 . 2]"
1 118 TYR 3.988 0.267 9 0 "[ . 1 . 2]"
2 68 TYR 1.925 0.096 7 0 "[ . 1 . 2]"
2 72 THR 3.483 0.109 7 0 "[ . 1 . 2]"
2 74 THR 4.335 0.127 20 0 "[ . 1 . 2]"
2 77 TYR 2.784 0.097 15 0 "[ . 1 . 2]"
2 91 THR 2.826 0.126 19 0 "[ . 1 . 2]"
2 93 TYR 4.107 0.141 15 0 "[ . 1 . 2]"
2 95 THR 5.459 0.167 11 0 "[ . 1 . 2]"
2 102 TYR 6.176 0.222 9 0 "[ . 1 . 2]"
2 105 THR 4.744 0.159 9 0 "[ . 1 . 2]"
2 108 TYR 4.452 0.146 7 0 "[ . 1 . 2]"
2 118 TYR 8.561 0.303 9 0 "[ . 1 . 2]"
3 68 TYR 1.981 0.096 7 0 "[ . 1 . 2]"
3 72 THR 3.592 0.109 7 0 "[ . 1 . 2]"
3 74 THR 4.590 0.133 11 0 "[ . 1 . 2]"
3 77 TYR 2.778 0.096 15 0 "[ . 1 . 2]"
3 91 THR 2.955 0.130 19 0 "[ . 1 . 2]"
3 93 TYR 4.304 0.144 15 0 "[ . 1 . 2]"
3 95 THR 5.788 0.172 11 0 "[ . 1 . 2]"
3 102 TYR 6.611 0.231 9 0 "[ . 1 . 2]"
3 105 THR 5.101 0.168 9 0 "[ . 1 . 2]"
3 108 TYR 4.696 0.148 10 0 "[ . 1 . 2]"
3 118 TYR 9.308 0.312 9 0 "[ . 1 . 2]"
4 68 TYR 1.990 0.096 7 0 "[ . 1 . 2]"
4 72 THR 3.638 0.110 7 0 "[ . 1 . 2]"
4 74 THR 4.631 0.133 11 0 "[ . 1 . 2]"
4 77 TYR 2.590 0.106 15 0 "[ . 1 . 2]"
4 91 THR 2.998 0.130 19 0 "[ . 1 . 2]"
4 93 TYR 4.350 0.144 15 0 "[ . 1 . 2]"
4 95 THR 5.840 0.172 11 0 "[ . 1 . 2]"
4 102 TYR 6.703 0.234 9 0 "[ . 1 . 2]"
4 105 THR 5.099 0.168 9 0 "[ . 1 . 2]"
4 108 TYR 4.725 0.150 10 0 "[ . 1 . 2]"
4 118 TYR 9.499 0.313 9 0 "[ . 1 . 2]"
5 68 TYR 2.033 0.100 7 0 "[ . 1 . 2]"
5 72 THR 3.715 0.112 7 0 "[ . 1 . 2]"
5 74 THR 4.631 0.133 20 0 "[ . 1 . 2]"
5 77 TYR 2.926 0.111 20 0 "[ . 1 . 2]"
5 91 THR 3.023 0.128 19 0 "[ . 1 . 2]"
5 93 TYR 4.369 0.155 15 0 "[ . 1 . 2]"
5 95 THR 5.830 0.172 15 0 "[ . 1 . 2]"
5 102 TYR 6.678 0.234 9 0 "[ . 1 . 2]"
5 105 THR 4.994 0.162 9 0 "[ . 1 . 2]"
5 108 TYR 4.780 0.150 10 0 "[ . 1 . 2]"
5 118 TYR 9.435 0.313 9 0 "[ . 1 . 2]"
6 68 TYR 2.082 0.101 7 0 "[ . 1 . 2]"
6 72 THR 3.674 0.112 7 0 "[ . 1 . 2]"
6 74 THR 4.637 0.133 20 0 "[ . 1 . 2]"
6 77 TYR 3.170 0.111 20 0 "[ . 1 . 2]"
6 91 THR 3.053 0.130 19 0 "[ . 1 . 2]"
6 93 TYR 4.357 0.155 15 0 "[ . 1 . 2]"
6 95 THR 5.790 0.172 15 0 "[ . 1 . 2]"
6 102 TYR 6.581 0.234 9 0 "[ . 1 . 2]"
6 105 THR 5.019 0.162 9 0 "[ . 1 . 2]"
6 108 TYR 4.780 0.149 7 0 "[ . 1 . 2]"
6 118 TYR 9.266 0.311 9 0 "[ . 1 . 2]"
7 68 TYR 2.086 0.101 7 0 "[ . 1 . 2]"
7 72 THR 3.592 0.110 7 0 "[ . 1 . 2]"
7 74 THR 4.561 0.130 20 0 "[ . 1 . 2]"
7 77 TYR 2.962 0.099 15 0 "[ . 1 . 2]"
7 91 THR 3.036 0.130 19 0 "[ . 1 . 2]"
7 93 TYR 4.308 0.146 15 0 "[ . 1 . 2]"
7 95 THR 5.696 0.168 11 0 "[ . 1 . 2]"
7 102 TYR 6.447 0.222 9 0 "[ . 1 . 2]"
7 105 THR 4.969 0.157 9 0 "[ . 1 . 2]"
7 108 TYR 4.680 0.148 7 0 "[ . 1 . 2]"
7 118 TYR 9.075 0.306 9 0 "[ . 1 . 2]"
8 68 TYR 1.986 0.099 7 0 "[ . 1 . 2]"
8 72 THR 3.438 0.110 7 0 "[ . 1 . 2]"
8 74 THR 4.361 0.127 11 0 "[ . 1 . 2]"
8 77 TYR 2.937 0.102 15 0 "[ . 1 . 2]"
8 91 THR 2.827 0.125 19 0 "[ . 1 . 2]"
8 93 TYR 4.100 0.139 15 0 "[ . 1 . 2]"
8 95 THR 5.485 0.166 11 0 "[ . 1 . 2]"
8 102 TYR 6.068 0.219 9 0 "[ . 1 . 2]"
8 105 THR 4.703 0.155 9 0 "[ . 1 . 2]"
8 108 TYR 4.415 0.145 7 0 "[ . 1 . 2]"
8 118 TYR 8.385 0.299 9 0 "[ . 1 . 2]"
9 68 TYR 0.949 0.091 7 0 "[ . 1 . 2]"
9 72 THR 1.646 0.100 7 0 "[ . 1 . 2]"
9 74 THR 2.097 0.118 7 0 "[ . 1 . 2]"
9 77 TYR 1.433 0.102 15 0 "[ . 1 . 2]"
9 91 THR 1.339 0.112 19 0 "[ . 1 . 2]"
9 93 TYR 1.962 0.126 15 0 "[ . 1 . 2]"
9 95 THR 2.654 0.149 12 0 "[ . 1 . 2]"
9 102 TYR 2.860 0.185 9 0 "[ . 1 . 2]"
9 105 THR 2.236 0.145 9 0 "[ . 1 . 2]"
9 108 TYR 2.098 0.132 7 0 "[ . 1 . 2]"
9 118 TYR 3.905 0.263 9 0 "[ . 1 . 2]"
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 68 TYR C 2 68 TYR C 4.750 4.700 4.800 4.847 4.809 4.891 0.091 7 0 "[ . 1 . 2]" 1
2 2 68 TYR C 3 68 TYR C 4.750 4.700 4.800 4.850 4.806 4.896 0.096 7 0 "[ . 1 . 2]" 1
3 3 68 TYR C 4 68 TYR C 4.750 4.700 4.800 4.850 4.804 4.895 0.095 7 0 "[ . 1 . 2]" 1
4 4 68 TYR C 5 68 TYR C 4.750 4.700 4.800 4.850 4.804 4.896 0.096 7 0 "[ . 1 . 2]" 1
5 5 68 TYR C 6 68 TYR C 4.750 4.700 4.800 4.852 4.806 4.900 0.100 7 0 "[ . 1 . 2]" 1
6 6 68 TYR C 7 68 TYR C 4.750 4.700 4.800 4.852 4.807 4.901 0.101 7 0 "[ . 1 . 2]" 1
7 7 68 TYR C 8 68 TYR C 4.750 4.700 4.800 4.852 4.808 4.899 0.099 7 0 "[ . 1 . 2]" 1
8 8 68 TYR C 9 68 TYR C 4.750 4.700 4.800 4.847 4.810 4.891 0.091 7 0 "[ . 1 . 2]" 1
9 1 72 THR C 2 72 THR C 4.750 4.700 4.800 4.884 4.861 4.903 0.103 7 0 "[ . 1 . 2]" 1
10 2 72 THR C 3 72 THR C 4.750 4.700 4.800 4.890 4.868 4.909 0.109 7 0 "[ . 1 . 2]" 1
11 3 72 THR C 4 72 THR C 4.750 4.700 4.800 4.890 4.865 4.908 0.108 7 0 "[ . 1 . 2]" 1
12 4 72 THR C 5 72 THR C 4.750 4.700 4.800 4.892 4.868 4.910 0.110 7 0 "[ . 1 . 2]" 1
13 5 72 THR C 6 72 THR C 4.750 4.700 4.800 4.894 4.870 4.912 0.112 7 0 "[ . 1 . 2]" 1
14 6 72 THR C 7 72 THR C 4.750 4.700 4.800 4.890 4.867 4.908 0.108 7 0 "[ . 1 . 2]" 1
15 7 72 THR C 8 72 THR C 4.750 4.700 4.800 4.890 4.866 4.910 0.110 7 0 "[ . 1 . 2]" 1
16 8 72 THR C 9 72 THR C 4.750 4.700 4.800 4.882 4.862 4.900 0.100 7 0 "[ . 1 . 2]" 1
17 1 74 THR C 2 74 THR C 4.750 4.700 4.800 4.904 4.889 4.916 0.116 7 0 "[ . 1 . 2]" 1
18 2 74 THR C 3 74 THR C 4.750 4.700 4.800 4.912 4.893 4.927 0.127 20 0 "[ . 1 . 2]" 1
19 3 74 THR C 4 74 THR C 4.750 4.700 4.800 4.917 4.897 4.933 0.133 11 0 "[ . 1 . 2]" 1
20 4 74 THR C 5 74 THR C 4.750 4.700 4.800 4.915 4.892 4.931 0.131 11 0 "[ . 1 . 2]" 1
21 5 74 THR C 6 74 THR C 4.750 4.700 4.800 4.917 4.898 4.933 0.133 20 0 "[ . 1 . 2]" 1
22 6 74 THR C 7 74 THR C 4.750 4.700 4.800 4.915 4.897 4.930 0.130 20 0 "[ . 1 . 2]" 1
23 7 74 THR C 8 74 THR C 4.750 4.700 4.800 4.913 4.894 4.927 0.127 11 0 "[ . 1 . 2]" 1
24 8 74 THR C 9 74 THR C 4.750 4.700 4.800 4.905 4.886 4.918 0.118 7 0 "[ . 1 . 2]" 1
25 1 77 TYR C 2 77 TYR C 4.750 4.700 4.800 4.869 4.837 4.897 0.097 15 0 "[ . 1 . 2]" 1
26 2 77 TYR C 3 77 TYR C 4.750 4.700 4.800 4.870 4.831 4.896 0.096 15 0 "[ . 1 . 2]" 1
27 3 77 TYR C 4 77 TYR C 4.750 4.700 4.800 4.869 4.828 4.896 0.096 19 0 "[ . 1 . 2]" 1
28 4 77 TYR C 5 77 TYR C 4.750 4.700 4.800 4.861 4.807 4.906 0.106 15 0 "[ . 1 . 2]" 1
29 5 77 TYR C 6 77 TYR C 4.750 4.700 4.800 4.886 4.856 4.911 0.111 20 0 "[ . 1 . 2]" 1
30 6 77 TYR C 7 77 TYR C 4.750 4.700 4.800 4.873 4.834 4.897 0.097 19 0 "[ . 1 . 2]" 1
31 7 77 TYR C 8 77 TYR C 4.750 4.700 4.800 4.875 4.838 4.899 0.099 15 0 "[ . 1 . 2]" 1
32 8 77 TYR C 9 77 TYR C 4.750 4.700 4.800 4.872 4.837 4.902 0.102 15 0 "[ . 1 . 2]" 1
33 1 91 THR C 2 91 THR C 4.750 4.700 4.800 4.868 4.830 4.913 0.113 19 0 "[ . 1 . 2]" 1
34 2 91 THR C 3 91 THR C 4.750 4.700 4.800 4.874 4.825 4.926 0.126 19 0 "[ . 1 . 2]" 1
35 3 91 THR C 4 91 THR C 4.750 4.700 4.800 4.874 4.825 4.930 0.130 19 0 "[ . 1 . 2]" 1
36 4 91 THR C 5 91 THR C 4.750 4.700 4.800 4.876 4.830 4.928 0.128 19 0 "[ . 1 . 2]" 1
37 5 91 THR C 6 91 THR C 4.750 4.700 4.800 4.875 4.829 4.927 0.127 19 0 "[ . 1 . 2]" 1
38 6 91 THR C 7 91 THR C 4.750 4.700 4.800 4.877 4.829 4.930 0.130 19 0 "[ . 1 . 2]" 1
39 7 91 THR C 8 91 THR C 4.750 4.700 4.800 4.874 4.831 4.925 0.125 19 0 "[ . 1 . 2]" 1
40 8 91 THR C 9 91 THR C 4.750 4.700 4.800 4.867 4.828 4.912 0.112 19 0 "[ . 1 . 2]" 1
41 1 93 TYR C 2 93 TYR C 4.750 4.700 4.800 4.899 4.866 4.927 0.127 19 0 "[ . 1 . 2]" 1
42 2 93 TYR C 3 93 TYR C 4.750 4.700 4.800 4.907 4.870 4.941 0.141 15 0 "[ . 1 . 2]" 1
43 3 93 TYR C 4 93 TYR C 4.750 4.700 4.800 4.908 4.872 4.944 0.144 15 0 "[ . 1 . 2]" 1
44 4 93 TYR C 5 93 TYR C 4.750 4.700 4.800 4.909 4.872 4.937 0.137 15 0 "[ . 1 . 2]" 1
45 5 93 TYR C 6 93 TYR C 4.750 4.700 4.800 4.909 4.873 4.955 0.155 15 0 "[ . 1 . 2]" 1
46 6 93 TYR C 7 93 TYR C 4.750 4.700 4.800 4.908 4.870 4.946 0.146 15 0 "[ . 1 . 2]" 1
47 7 93 TYR C 8 93 TYR C 4.750 4.700 4.800 4.907 4.870 4.939 0.139 15 0 "[ . 1 . 2]" 1
48 8 93 TYR C 9 93 TYR C 4.750 4.700 4.800 4.898 4.865 4.926 0.126 15 0 "[ . 1 . 2]" 1
49 1 95 THR C 2 95 THR C 4.750 4.700 4.800 4.930 4.890 4.949 0.149 11 0 "[ . 1 . 2]" 1
50 2 95 THR C 3 95 THR C 4.750 4.700 4.800 4.943 4.898 4.967 0.167 11 0 "[ . 1 . 2]" 1
51 3 95 THR C 4 95 THR C 4.750 4.700 4.800 4.947 4.903 4.972 0.172 11 0 "[ . 1 . 2]" 1
52 4 95 THR C 5 95 THR C 4.750 4.700 4.800 4.945 4.902 4.972 0.172 11 0 "[ . 1 . 2]" 1
53 5 95 THR C 6 95 THR C 4.750 4.700 4.800 4.946 4.902 4.972 0.172 15 0 "[ . 1 . 2]" 1
54 6 95 THR C 7 95 THR C 4.750 4.700 4.800 4.943 4.901 4.968 0.168 11 0 "[ . 1 . 2]" 1
55 7 95 THR C 8 95 THR C 4.750 4.700 4.800 4.942 4.899 4.966 0.166 11 0 "[ . 1 . 2]" 1
56 8 95 THR C 9 95 THR C 4.750 4.700 4.800 4.933 4.892 4.949 0.149 12 0 "[ . 1 . 2]" 1
57 1 102 TYR C 2 102 TYR C 4.750 4.700 4.800 4.947 4.918 4.991 0.191 9 0 "[ . 1 . 2]" 1
58 2 102 TYR C 3 102 TYR C 4.750 4.700 4.800 4.962 4.928 5.022 0.222 9 0 "[ . 1 . 2]" 1
59 3 102 TYR C 4 102 TYR C 4.750 4.700 4.800 4.968 4.932 5.031 0.231 9 0 "[ . 1 . 2]" 1
60 4 102 TYR C 5 102 TYR C 4.750 4.700 4.800 4.967 4.928 5.034 0.234 9 0 "[ . 1 . 2]" 1
61 5 102 TYR C 6 102 TYR C 4.750 4.700 4.800 4.967 4.935 5.034 0.234 9 0 "[ . 1 . 2]" 1
62 6 102 TYR C 7 102 TYR C 4.750 4.700 4.800 4.962 4.930 5.022 0.222 9 0 "[ . 1 . 2]" 1
63 7 102 TYR C 8 102 TYR C 4.750 4.700 4.800 4.960 4.927 5.019 0.219 9 0 "[ . 1 . 2]" 1
64 8 102 TYR C 9 102 TYR C 4.750 4.700 4.800 4.943 4.915 4.985 0.185 9 0 "[ . 1 . 2]" 1
65 1 105 THR C 2 105 THR C 4.750 4.700 4.800 4.913 4.886 4.946 0.146 9 0 "[ . 1 . 2]" 1
66 2 105 THR C 3 105 THR C 4.750 4.700 4.800 4.924 4.894 4.959 0.159 9 0 "[ . 1 . 2]" 1
67 3 105 THR C 4 105 THR C 4.750 4.700 4.800 4.931 4.900 4.968 0.168 9 0 "[ . 1 . 2]" 1
68 4 105 THR C 5 105 THR C 4.750 4.700 4.800 4.924 4.891 4.959 0.159 9 0 "[ . 1 . 2]" 1
69 5 105 THR C 6 105 THR C 4.750 4.700 4.800 4.926 4.897 4.962 0.162 9 0 "[ . 1 . 2]" 1
70 6 105 THR C 7 105 THR C 4.750 4.700 4.800 4.925 4.896 4.957 0.157 9 0 "[ . 1 . 2]" 1
71 7 105 THR C 8 105 THR C 4.750 4.700 4.800 4.923 4.894 4.955 0.155 9 0 "[ . 1 . 2]" 1
72 8 105 THR C 9 105 THR C 4.750 4.700 4.800 4.912 4.887 4.945 0.145 9 0 "[ . 1 . 2]" 1
73 1 108 TYR C 2 108 TYR C 4.750 4.700 4.800 4.906 4.868 4.934 0.134 7 0 "[ . 1 . 2]" 1
74 2 108 TYR C 3 108 TYR C 4.750 4.700 4.800 4.917 4.875 4.946 0.146 7 0 "[ . 1 . 2]" 1
75 3 108 TYR C 4 108 TYR C 4.750 4.700 4.800 4.918 4.874 4.948 0.148 10 0 "[ . 1 . 2]" 1
76 4 108 TYR C 5 108 TYR C 4.750 4.700 4.800 4.918 4.876 4.950 0.150 10 0 "[ . 1 . 2]" 1
77 5 108 TYR C 6 108 TYR C 4.750 4.700 4.800 4.921 4.876 4.949 0.149 7 0 "[ . 1 . 2]" 1
78 6 108 TYR C 7 108 TYR C 4.750 4.700 4.800 4.918 4.876 4.948 0.148 7 0 "[ . 1 . 2]" 1
79 7 108 TYR C 8 108 TYR C 4.750 4.700 4.800 4.916 4.877 4.945 0.145 7 0 "[ . 1 . 2]" 1
80 8 108 TYR C 9 108 TYR C 4.750 4.700 4.800 4.905 4.867 4.932 0.132 7 0 "[ . 1 . 2]" 1
81 1 118 TYR C 2 118 TYR C 4.750 4.700 4.800 4.999 4.956 5.067 0.267 9 0 "[ . 1 . 2]" 1
82 2 118 TYR C 3 118 TYR C 4.750 4.700 4.800 5.029 4.980 5.103 0.303 9 0 "[ . 1 . 2]" 1
83 3 118 TYR C 4 118 TYR C 4.750 4.700 4.800 5.037 4.989 5.112 0.312 9 0 "[ . 1 . 2]" 1
84 4 118 TYR C 5 118 TYR C 4.750 4.700 4.800 5.038 4.991 5.113 0.313 9 0 "[ . 1 . 2]" 1
85 5 118 TYR C 6 118 TYR C 4.750 4.700 4.800 5.034 4.984 5.111 0.311 9 0 "[ . 1 . 2]" 1
86 6 118 TYR C 7 118 TYR C 4.750 4.700 4.800 5.030 4.980 5.106 0.306 9 0 "[ . 1 . 2]" 1
87 7 118 TYR C 8 118 TYR C 4.750 4.700 4.800 5.024 4.975 5.099 0.299 9 0 "[ . 1 . 2]" 1
88 8 118 TYR C 9 118 TYR C 4.750 4.700 4.800 4.995 4.953 5.063 0.263 9 0 "[ . 1 . 2]" 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 51
_Distance_constraint_stats_list.Viol_count 167
_Distance_constraint_stats_list.Viol_total 557.551
_Distance_constraint_stats_list.Viol_max 0.530
_Distance_constraint_stats_list.Viol_rms 0.0741
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0273
_Distance_constraint_stats_list.Viol_average_violations_only 0.1669
_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
5 66 SER 2.940 0.323 14 0 "[ . 1 . 2]"
5 67 GLY 4.747 0.323 14 0 "[ . 1 . 2]"
5 71 SER 1.868 0.180 17 0 "[ . 1 . 2]"
5 72 THR 7.859 0.396 8 0 "[ . 1 . 2]"
5 73 ASP 4.480 0.390 4 0 "[ . 1 . 2]"
5 74 THR 7.859 0.396 8 0 "[ . 1 . 2]"
5 76 GLY 5.409 0.396 8 0 "[ . 1 . 2]"
5 77 TYR 5.191 0.336 9 0 "[ . 1 . 2]"
5 78 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
5 79 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
5 80 SER 0.053 0.053 15 0 "[ . 1 . 2]"
5 81 SER 2.879 0.323 14 0 "[ . 1 . 2]"
5 91 THR 4.753 0.336 9 0 "[ . 1 . 2]"
5 93 TYR 0.070 0.053 15 0 "[ . 1 . 2]"
5 94 GLY 1.868 0.180 17 0 "[ . 1 . 2]"
5 95 THR 0.088 0.088 18 0 "[ . 1 . 2]"
5 97 SER 0.000 0.000 . 0 "[ . 1 . 2]"
5 99 PRO 5.900 0.530 17 1 "[ . 1 . + 2]"
5 101 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
5 102 TYR 1.906 0.336 9 0 "[ . 1 . 2]"
5 103 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
5 104 SER 2.879 0.323 14 0 "[ . 1 . 2]"
5 105 THR 5.988 0.530 17 1 "[ . 1 . + 2]"
5 106 GLY 8.069 0.390 4 0 "[ . 1 . 2]"
5 107 GLY 5.626 0.390 4 0 "[ . 1 . 2]"
5 108 TYR 0.017 0.010 4 0 "[ . 1 . 2]"
5 109 GLY 2.879 0.323 14 0 "[ . 1 . 2]"
5 110 SER 0.062 0.037 10 0 "[ . 1 . 2]"
5 111 SER 4.689 0.337 15 0 "[ . 1 . 2]"
5 113 SER 4.672 0.337 15 0 "[ . 1 . 2]"
5 114 SER 0.000 0.000 . 0 "[ . 1 . 2]"
5 115 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
5 116 SER 5.900 0.530 17 1 "[ . 1 . + 2]"
5 117 SER 0.000 0.000 . 0 "[ . 1 . 2]"
5 119 GLY 2.879 0.323 14 0 "[ . 1 . 2]"
5 120 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
5 122 SER 1.868 0.180 17 0 "[ . 1 . 2]"
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 5 72 THR CB 5 103 GLY C 4.000 . 8.000 4.970 3.981 5.654 . 0 0 "[ . 1 . 2]" 2
2 5 72 THR CA 5 103 GLY C 4.000 . 8.000 6.209 5.261 7.096 . 0 0 "[ . 1 . 2]" 2
3 5 72 THR CB 5 104 SER C 4.000 . 8.000 5.355 4.949 6.152 . 0 0 "[ . 1 . 2]" 2
4 5 72 THR CB 5 106 GLY CA 4.000 . 8.000 4.859 3.821 5.694 . 0 0 "[ . 1 . 2]" 2
5 5 106 GLY CA 5 110 SER CA 4.000 . 8.000 7.070 5.547 7.714 . 0 0 "[ . 1 . 2]" 2
6 5 106 GLY CA 5 111 SER CA 4.000 . 8.000 6.944 5.093 7.390 . 0 0 "[ . 1 . 2]" 2
7 5 72 THR CB 5 106 GLY CA 4.000 . 8.000 4.811 3.809 5.617 . 0 0 "[ . 1 . 2]" 2
8 5 73 ASP CA 5 106 GLY CA 4.000 . 8.000 8.224 8.132 8.390 0.390 4 0 "[ . 1 . 2]" 2
9 5 72 THR CB 5 106 GLY CA 4.000 . 8.000 4.829 3.811 5.661 . 0 0 "[ . 1 . 2]" 2
10 5 105 THR CB 5 111 SER CA 4.000 . 8.000 5.710 4.460 6.647 . 0 0 "[ . 1 . 2]" 2
11 5 101 GLY CA 5 115 GLN CA 4.000 . 8.000 5.127 4.056 5.917 . 0 0 "[ . 1 . 2]" 2
12 5 107 GLY CA 5 111 SER CA 4.000 . 8.000 7.533 5.133 8.260 0.260 18 0 "[ . 1 . 2]" 2
13 5 106 GLY CA 5 111 SER CA 4.000 . 8.000 8.171 7.834 8.337 0.337 15 0 "[ . 1 . 2]" 2
14 5 99 PRO CA 5 102 TYR C 4.000 . 8.000 5.461 5.008 5.877 . 0 0 "[ . 1 . 2]" 2
15 5 72 THR CA 5 77 TYR C 4.000 . 8.000 7.640 7.204 8.288 0.288 14 0 "[ . 1 . 2]" 2
16 5 99 PRO CA 5 116 SER C 4.000 . 8.000 8.295 8.110 8.530 0.530 17 1 "[ . 1 . + 2]" 2
17 5 72 THR CG2 5 103 GLY CA 4.000 . 8.000 5.546 3.736 6.740 . 0 0 "[ . 1 . 2]" 2
18 5 66 SER CA 5 107 GLY CA 4.000 . 8.000 7.310 5.549 8.037 0.037 10 0 "[ . 1 . 2]" 2
19 5 72 THR CG2 5 106 GLY CA 4.000 . 8.000 4.833 3.583 6.047 . 0 0 "[ . 1 . 2]" 2
20 5 72 THR CG2 5 104 SER CA 4.000 . 8.000 4.739 3.864 5.507 . 0 0 "[ . 1 . 2]" 2
21 5 67 GLY CA 5 71 SER CA 4.000 . 8.000 8.087 7.880 8.180 0.180 17 0 "[ . 1 . 2]" 2
22 5 74 THR CA 5 104 SER CA 4.000 . 8.000 5.554 4.571 6.792 . 0 0 "[ . 1 . 2]" 2
23 5 81 SER CA 5 105 THR CG2 4.000 . 8.000 4.740 4.019 6.146 . 0 0 "[ . 1 . 2]" 2
24 5 72 THR CG2 5 106 GLY CA 4.000 . 8.000 4.791 3.574 5.985 . 0 0 "[ . 1 . 2]" 2
25 5 72 THR CG2 5 80 SER CA 4.000 . 8.000 4.559 3.821 5.109 . 0 0 "[ . 1 . 2]" 2
26 5 106 GLY CA 5 111 SER CA 4.000 . 8.000 6.883 5.079 7.330 . 0 0 "[ . 1 . 2]" 2
27 5 66 SER CA 5 106 GLY CA 4.000 . 8.000 7.026 5.495 7.622 . 0 0 "[ . 1 . 2]" 2
28 5 76 GLY CA 5 80 SER CA 4.000 . 8.000 7.663 7.281 8.053 0.053 15 0 "[ . 1 . 2]" 2
29 5 67 GLY CA 5 104 SER CA 4.000 . 8.000 7.101 6.441 7.862 . 0 0 "[ . 1 . 2]" 2
30 5 67 GLY CA 5 79 GLN CA 4.000 . 8.000 7.801 7.725 7.896 . 0 0 "[ . 1 . 2]" 2
31 5 73 ASP CA 5 104 SER CA 4.000 . 8.000 6.283 5.273 7.994 . 0 0 "[ . 1 . 2]" 2
32 5 99 PRO CD 5 104 SER CA 4.000 . 8.000 7.103 6.434 7.867 . 0 0 "[ . 1 . 2]" 2
33 5 95 THR CB 5 102 TYR C 4.000 . 8.000 6.642 5.158 8.088 0.088 18 0 "[ . 1 . 2]" 2
34 5 72 THR CG2 5 102 TYR C 4.000 . 8.000 7.444 5.906 8.185 0.185 14 0 "[ . 1 . 2]" 2
35 5 76 GLY C 5 79 GLN CA 4.000 . 8.000 7.101 6.697 7.282 . 0 0 "[ . 1 . 2]" 2
36 5 72 THR CG2 5 76 GLY C 4.000 . 8.000 8.147 8.012 8.263 0.263 3 0 "[ . 1 . 2]" 2
37 5 72 THR CB 5 76 GLY C 4.000 . 8.000 8.106 7.868 8.396 0.396 8 0 "[ . 1 . 2]" 2
38 5 72 THR CB 5 78 GLY C 4.000 . 8.000 5.927 4.765 6.717 . 0 0 "[ . 1 . 2]" 2
39 5 78 GLY C 5 111 SER CB 4.000 . 8.000 6.821 5.664 7.884 . 0 0 "[ . 1 . 2]" 2
40 5 97 SER CB 5 120 GLN C 4.000 . 8.000 4.861 4.310 5.529 . 0 0 "[ . 1 . 2]" 2
41 5 97 SER CB 5 120 GLN CG 4.000 . 8.000 3.855 3.197 6.752 . 0 0 "[ . 1 . 2]" 2
42 5 66 SER C 5 77 TYR CB 4.000 . 8.000 8.128 7.686 8.323 0.323 14 0 "[ . 1 . 2]" 2
43 5 72 THR CG2 5 81 SER CB 4.000 . 8.000 4.214 3.298 4.684 . 0 0 "[ . 1 . 2]" 2
44 5 72 THR CG2 5 77 TYR CZ 4.000 . 8.000 7.798 3.922 8.336 0.336 9 0 "[ . 1 . 2]" 2
45 5 66 SER C 5 72 THR CG2 4.000 . 8.000 5.120 4.527 6.130 . 0 0 "[ . 1 . 2]" 2
46 5 72 THR CG2 5 78 GLY C 4.000 . 8.000 5.934 4.720 6.973 . 0 0 "[ . 1 . 2]" 2
47 5 102 TYR CB 5 111 SER CB 4.000 . 8.000 7.158 6.311 7.936 . 0 0 "[ . 1 . 2]" 2
48 5 77 TYR CZ 5 111 SER CB 4.000 . 8.000 5.159 3.475 6.690 . 0 0 "[ . 1 . 2]" 2
49 5 93 TYR C 5 111 SER CB 4.000 . 8.000 7.217 5.761 8.010 0.010 4 0 "[ . 1 . 2]" 2
50 5 73 ASP CB 5 81 SER CB 4.000 . 8.000 6.318 5.345 7.918 . 0 0 "[ . 1 . 2]" 2
51 5 72 THR CB 5 104 SER CB 4.000 . 8.000 3.844 3.302 4.339 . 0 0 "[ . 1 . 2]" 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 35
_Distance_constraint_stats_list.Viol_count 135
_Distance_constraint_stats_list.Viol_total 486.041
_Distance_constraint_stats_list.Viol_max 0.544
_Distance_constraint_stats_list.Viol_rms 0.0898
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0347
_Distance_constraint_stats_list.Viol_average_violations_only 0.1800
_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
5 73 ASP 1.616 0.424 14 0 "[ . 1 . 2]"
5 74 THR 0.057 0.057 5 0 "[ . 1 . 2]"
5 75 SER 0.000 0.000 . 0 "[ . 1 . 2]"
5 76 GLY 8.218 0.544 8 1 "[ . + 1 . 2]"
5 77 TYR 3.627 0.424 14 0 "[ . 1 . 2]"
5 79 GLN 6.228 0.544 8 1 "[ . + 1 . 2]"
5 80 SER 0.000 0.000 . 0 "[ . 1 . 2]"
5 93 TYR 4.004 0.387 15 0 "[ . 1 . 2]"
5 94 GLY 4.063 0.372 18 0 "[ . 1 . 2]"
5 97 SER 0.122 0.122 9 0 "[ . 1 . 2]"
5 99 PRO 1.014 0.304 6 0 "[ . 1 . 2]"
5 101 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
5 102 TYR 1.014 0.304 6 0 "[ . 1 . 2]"
5 103 GLY 0.057 0.057 5 0 "[ . 1 . 2]"
5 104 SER 0.004 0.004 5 0 "[ . 1 . 2]"
5 105 THR 6.854 0.521 8 1 "[ . + 1 . 2]"
5 107 GLY 0.222 0.171 12 0 "[ . 1 . 2]"
5 108 TYR 5.191 0.521 8 1 "[ . + 1 . 2]"
5 110 SER 0.329 0.171 12 0 "[ . 1 . 2]"
5 111 SER 0.018 0.011 4 0 "[ . 1 . 2]"
5 113 SER 1.575 0.228 20 0 "[ . 1 . 2]"
5 115 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
5 117 SER 0.104 0.104 9 0 "[ . 1 . 2]"
5 118 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
5 120 GLN 0.226 0.122 9 0 "[ . 1 . 2]"
5 122 SER 4.063 0.372 18 0 "[ . 1 . 2]"
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 5 105 THR CB 5 110 SER C 4.000 . 8.000 7.273 5.821 8.058 0.058 13 0 "[ . 1 . 2]" 3
2 5 105 THR C 5 111 SER CB 4.000 . 8.000 6.031 5.234 6.767 . 0 0 "[ . 1 . 2]" 3
3 5 108 TYR C 5 111 SER CB 4.000 . 8.000 7.218 5.761 8.011 0.011 4 0 "[ . 1 . 2]" 3
4 5 105 THR CG2 5 111 SER C 4.000 . 8.000 5.587 4.848 6.922 . 0 0 "[ . 1 . 2]" 3
5 5 77 TYR CB 5 80 SER CA 4.000 . 8.000 5.628 4.848 6.973 . 0 0 "[ . 1 . 2]" 3
6 5 105 THR CG2 5 111 SER CB 4.000 . 8.000 3.613 3.140 5.152 . 0 0 "[ . 1 . 2]" 3
7 5 105 THR CA 5 111 SER CB 4.000 . 8.000 5.715 4.905 6.522 . 0 0 "[ . 1 . 2]" 3
8 5 105 THR CB 5 111 SER CB 4.000 . 8.000 4.536 3.404 5.623 . 0 0 "[ . 1 . 2]" 3
9 5 77 TYR CB 5 93 TYR CB 4.000 . 8.000 8.092 7.826 8.287 0.287 1 0 "[ . 1 . 2]" 3
10 5 73 ASP CB 5 77 TYR CB 4.000 . 8.000 8.001 7.700 8.424 0.424 14 0 "[ . 1 . 2]" 3
11 5 73 ASP CA 5 104 SER CB 4.000 . 8.000 4.981 4.071 6.505 . 0 0 "[ . 1 . 2]" 3
12 5 76 GLY CA 5 93 TYR CA 4.000 . 8.000 8.048 7.598 8.387 0.387 15 0 "[ . 1 . 2]" 3
13 5 73 ASP CA 5 104 SER CA 4.000 . 8.000 6.286 5.274 8.004 0.004 5 0 "[ . 1 . 2]" 3
14 5 105 THR CG2 5 111 SER CA 4.000 . 8.000 4.785 4.030 6.370 . 0 0 "[ . 1 . 2]" 3
15 5 105 THR CG2 5 113 SER CA 4.000 . 8.000 8.062 7.725 8.228 0.228 20 0 "[ . 1 . 2]" 3
16 5 73 ASP CA 5 76 GLY CA 4.000 . 8.000 7.395 6.366 8.118 0.118 16 0 "[ . 1 . 2]" 3
17 5 73 ASP CG 5 76 GLY CA 4.000 . 8.000 6.937 5.434 7.928 . 0 0 "[ . 1 . 2]" 3
18 5 74 THR CA 5 103 GLY CA 4.000 . 8.000 7.034 5.809 8.057 0.057 5 0 "[ . 1 . 2]" 3
19 5 74 THR CB 5 103 GLY CA 4.000 . 8.000 5.620 4.318 6.544 . 0 0 "[ . 1 . 2]" 3
20 5 101 GLY CA 5 115 GLN CB 4.000 . 8.000 4.020 3.281 6.078 . 0 0 "[ . 1 . 2]" 3
21 5 99 PRO CD 5 102 TYR CA 4.000 . 8.000 7.765 6.780 8.304 0.304 6 0 "[ . 1 . 2]" 3
22 5 118 TYR CA 5 120 GLN CD 4.000 . 8.000 5.975 4.152 7.995 . 0 0 "[ . 1 . 2]" 3
23 5 107 GLY CA 5 110 SER CA 4.000 . 8.000 7.352 5.592 8.171 0.171 12 0 "[ . 1 . 2]" 3
24 5 101 GLY CA 5 115 GLN CD 4.000 . 8.000 4.549 3.643 7.089 . 0 0 "[ . 1 . 2]" 3
25 5 113 SER CA 5 115 GLN CD 4.000 . 8.000 4.969 4.343 5.914 . 0 0 "[ . 1 . 2]" 3
26 5 97 SER CA 5 120 GLN CD 4.000 . 8.000 5.854 4.542 8.122 0.122 9 0 "[ . 1 . 2]" 3
27 5 73 ASP C 5 75 SER CA 4.000 . 8.000 5.010 4.399 5.478 . 0 0 "[ . 1 . 2]" 3
28 5 73 ASP CG 5 75 SER CA 4.000 . 8.000 6.622 5.028 7.582 . 0 0 "[ . 1 . 2]" 3
29 5 94 GLY CA 5 122 SER CA 4.000 . 8.000 8.203 8.092 8.372 0.372 18 0 "[ . 1 . 2]" 3
30 5 105 THR CB 5 108 TYR CA 4.000 . 8.000 8.194 6.841 8.521 0.521 8 1 "[ . + 1 . 2]" 3
31 5 118 TYR C 5 120 GLN CG 4.000 . 8.000 5.817 5.267 6.778 . 0 0 "[ . 1 . 2]" 3
32 5 76 GLY C 5 79 GLN CG 4.000 . 8.000 8.311 8.180 8.544 0.544 8 1 "[ . + 1 . 2]" 3
33 5 77 TYR C 5 79 GLN CG 4.000 . 8.000 6.064 5.836 6.664 . 0 0 "[ . 1 . 2]" 3
34 5 117 SER C 5 120 GLN CA 4.000 . 8.000 7.041 5.914 7.790 . 0 0 "[ . 1 . 2]" 3
35 5 117 SER C 5 120 GLN CB 4.000 . 8.000 6.847 5.246 8.104 0.104 9 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 53
_Distance_constraint_stats_list.Viol_count 81
_Distance_constraint_stats_list.Viol_total 28.506
_Distance_constraint_stats_list.Viol_max 0.077
_Distance_constraint_stats_list.Viol_rms 0.0064
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0176
_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
5 65 TYR 0.060 0.026 10 0 "[ . 1 . 2]"
5 66 SER 0.289 0.034 16 0 "[ . 1 . 2]"
5 67 GLY 0.236 0.034 16 0 "[ . 1 . 2]"
5 68 TYR 0.006 0.006 3 0 "[ . 1 . 2]"
5 72 THR 0.000 0.000 . 0 "[ . 1 . 2]"
5 73 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
5 74 THR 0.010 0.008 3 0 "[ . 1 . 2]"
5 75 SER 0.010 0.008 3 0 "[ . 1 . 2]"
5 76 GLY 0.020 0.011 8 0 "[ . 1 . 2]"
5 77 TYR 0.011 0.011 8 0 "[ . 1 . 2]"
5 78 GLY 0.130 0.052 8 0 "[ . 1 . 2]"
5 79 GLN 0.130 0.052 8 0 "[ . 1 . 2]"
5 80 SER 0.000 0.000 . 0 "[ . 1 . 2]"
5 89 GLN 0.009 0.005 9 0 "[ . 1 . 2]"
5 90 ASN 0.009 0.005 9 0 "[ . 1 . 2]"
5 91 THR 0.000 0.000 . 0 "[ . 1 . 2]"
5 92 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
5 93 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
5 94 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
5 95 THR 0.000 0.000 . 0 "[ . 1 . 2]"
5 96 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
5 97 SER 0.000 0.000 . 0 "[ . 1 . 2]"
5 100 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
5 101 GLY 0.307 0.052 5 0 "[ . 1 . 2]"
5 102 TYR 0.335 0.052 5 0 "[ . 1 . 2]"
5 103 GLY 0.100 0.015 19 0 "[ . 1 . 2]"
5 104 SER 0.057 0.017 14 0 "[ . 1 . 2]"
5 105 THR 0.111 0.019 4 0 "[ . 1 . 2]"
5 106 GLY 0.428 0.077 10 0 "[ . 1 . 2]"
5 107 GLY 0.348 0.077 10 0 "[ . 1 . 2]"
5 108 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
5 109 GLY 0.014 0.006 14 0 "[ . 1 . 2]"
5 110 SER 0.014 0.006 14 0 "[ . 1 . 2]"
5 111 SER 0.000 0.000 . 0 "[ . 1 . 2]"
5 112 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
5 113 SER 0.000 0.000 . 0 "[ . 1 . 2]"
5 117 SER 0.000 0.000 . 0 "[ . 1 . 2]"
5 118 TYR 0.136 0.036 2 0 "[ . 1 . 2]"
5 119 GLY 0.136 0.036 2 0 "[ . 1 . 2]"
5 120 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
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 5 108 TYR N 5 109 GLY N 2.600 2.600 4.600 3.361 2.842 3.664 . 0 0 "[ . 1 . 2]" 4
2 5 109 GLY N 5 110 SER N . 2.800 4.600 2.901 2.794 3.510 0.006 14 0 "[ . 1 . 2]" 4
3 5 74 THR N 5 75 SER N 2.600 2.600 4.600 2.875 2.801 2.919 . 0 0 "[ . 1 . 2]" 4
4 5 75 SER N 5 76 GLY N . 2.800 4.600 3.562 3.241 3.673 . 0 0 "[ . 1 . 2]" 4
5 5 101 GLY N 5 102 TYR N . 3.200 4.700 3.235 3.148 3.451 0.052 5 0 "[ . 1 . 2]" 4
6 5 102 TYR N 5 103 GLY N . 2.800 4.700 3.027 2.790 3.340 0.010 17 0 "[ . 1 . 2]" 4
7 5 118 TYR N 5 119 GLY N . 3.100 4.700 3.154 3.064 3.299 0.036 2 0 "[ . 1 . 2]" 4
8 5 119 GLY N 5 120 GLN N 2.700 2.700 4.700 2.925 2.800 3.309 . 0 0 "[ . 1 . 2]" 4
9 5 77 TYR N 5 78 GLY N 2.800 2.800 4.800 3.254 3.054 3.645 . 0 0 "[ . 1 . 2]" 4
10 5 78 GLY N 5 79 GLN N . 2.900 4.800 3.082 2.848 3.230 0.052 8 0 "[ . 1 . 2]" 4
11 5 76 GLY N 5 77 TYR N 2.800 2.800 4.800 2.995 2.789 3.100 0.011 8 0 "[ . 1 . 2]" 4
12 5 93 TYR N 5 94 GLY N 2.800 2.800 4.800 2.893 2.814 2.967 . 0 0 "[ . 1 . 2]" 4
13 5 94 GLY N 5 95 THR N . 3.100 4.800 3.314 3.197 3.531 . 0 0 "[ . 1 . 2]" 4
14 5 111 SER N 5 112 GLN N 2.800 2.800 4.800 3.170 2.945 3.454 . 0 0 "[ . 1 . 2]" 4
15 5 112 GLN N 5 113 SER N 2.800 2.800 4.800 3.311 3.023 3.576 . 0 0 "[ . 1 . 2]" 4
16 5 110 SER N 5 111 SER N 2.800 2.800 4.800 3.450 2.848 3.571 . 0 0 "[ . 1 . 2]" 4
17 5 103 GLY N 5 104 SER N . 3.200 4.800 3.335 3.188 3.644 0.012 18 0 "[ . 1 . 2]" 4
18 5 89 GLN N 5 90 ASN N 2.900 2.900 4.900 3.273 2.895 3.665 0.005 9 0 "[ . 1 . 2]" 4
19 5 90 ASN N 5 91 THR N 2.900 2.900 4.900 3.380 3.280 3.629 . 0 0 "[ . 1 . 2]" 4
20 5 79 GLN N 5 80 SER N 2.900 2.900 4.900 3.149 3.037 3.244 . 0 0 "[ . 1 . 2]" 4
21 5 106 GLY N 5 107 GLY N . 3.300 5.000 3.410 3.223 3.614 0.077 10 0 "[ . 1 . 2]" 4
22 5 107 GLY N 5 108 TYR N 3.000 3.000 5.000 3.242 3.028 3.574 . 0 0 "[ . 1 . 2]" 4
23 5 95 THR N 5 96 GLN N 3.100 3.100 5.100 3.388 3.295 3.556 . 0 0 "[ . 1 . 2]" 4
24 5 96 GLN N 5 97 SER N 3.100 3.100 5.100 3.611 3.505 3.674 . 0 0 "[ . 1 . 2]" 4
25 5 91 THR N 5 92 GLY N 3.100 3.100 5.100 3.513 3.459 3.586 . 0 0 "[ . 1 . 2]" 4
26 5 92 GLY N 5 93 TYR N 3.100 3.100 5.100 3.640 3.510 3.658 . 0 0 "[ . 1 . 2]" 4
27 5 117 SER N 5 118 TYR N 3.100 3.100 5.100 3.565 3.384 3.671 . 0 0 "[ . 1 . 2]" 4
28 5 104 SER N 5 105 THR N . 3.200 5.100 3.406 3.183 3.672 0.017 14 0 "[ . 1 . 2]" 4
29 5 105 THR N 5 106 GLY N . 3.300 5.100 3.383 3.281 3.649 0.019 4 0 "[ . 1 . 2]" 4
30 5 100 GLN N 5 101 GLY N 3.200 3.200 5.200 3.416 3.340 3.626 . 0 0 "[ . 1 . 2]" 4
31 5 65 TYR N 5 66 SER N 3.200 3.200 5.200 3.400 3.174 3.661 0.026 10 0 "[ . 1 . 2]" 4
32 5 66 SER N 5 67 GLY N . 3.300 5.200 3.382 3.266 3.604 0.034 16 0 "[ . 1 . 2]" 4
33 5 67 GLY N 5 68 TYR N 3.300 3.300 5.300 3.538 3.294 3.665 0.006 3 0 "[ . 1 . 2]" 4
34 5 72 THR N 5 73 ASP N 3.400 3.400 5.400 3.511 3.453 3.620 . 0 0 "[ . 1 . 2]" 4
35 5 73 ASP N 5 74 THR N 3.400 3.400 5.400 3.546 3.462 3.662 . 0 0 "[ . 1 . 2]" 4
36 5 108 TYR N 5 109 GLY N 2.800 . 2.800 2.694 2.602 2.783 . 0 0 "[ . 1 . 2]" 4
37 5 74 THR N 5 75 SER N 2.800 . 2.800 2.757 2.683 2.808 0.008 3 0 "[ . 1 . 2]" 4
38 5 101 GLY N 5 102 TYR N 2.900 . 2.900 2.772 2.631 2.915 0.015 19 0 "[ . 1 . 2]" 4
39 5 118 TYR N 5 119 GLY N 2.900 . 2.900 2.689 2.624 2.825 . 0 0 "[ . 1 . 2]" 4
40 5 77 TYR N 5 78 GLY N 3.000 . 3.000 2.780 2.687 2.813 . 0 0 "[ . 1 . 2]" 4
41 5 76 GLY N 5 77 TYR N 3.000 . 3.000 2.743 2.703 2.805 . 0 0 "[ . 1 . 2]" 4
42 5 93 TYR N 5 94 GLY N 3.100 . 3.100 2.719 2.681 2.744 . 0 0 "[ . 1 . 2]" 4
43 5 111 SER N 5 112 GLN N 3.100 . 3.100 2.876 2.690 3.012 . 0 0 "[ . 1 . 2]" 4
44 5 109 GLY N 5 110 SER N 3.200 . 3.200 2.737 2.690 2.821 . 0 0 "[ . 1 . 2]" 4
45 5 102 TYR N 5 103 GLY N 3.200 . 3.200 2.792 2.691 2.902 . 0 0 "[ . 1 . 2]" 4
46 5 75 SER N 5 76 GLY N 3.200 . 3.200 2.845 2.690 2.912 . 0 0 "[ . 1 . 2]" 4
47 5 89 GLN N 5 90 ASN N 3.200 . 3.200 2.943 2.740 3.148 . 0 0 "[ . 1 . 2]" 4
48 5 78 GLY N 5 79 GLN N 3.200 . 3.200 2.771 2.634 2.878 . 0 0 "[ . 1 . 2]" 4
49 5 106 GLY N 5 107 GLY N 3.300 . 3.300 2.932 2.872 3.011 . 0 0 "[ . 1 . 2]" 4
50 5 95 THR N 5 96 GLN N 3.300 . 3.300 3.105 3.043 3.206 . 0 0 "[ . 1 . 2]" 4
51 5 94 GLY N 5 95 THR N 3.300 . 3.300 2.982 2.916 3.157 . 0 0 "[ . 1 . 2]" 4
52 5 91 THR N 5 92 GLY N 3.300 . 3.300 3.183 3.104 3.221 . 0 0 "[ . 1 . 2]" 4
53 5 117 SER N 5 118 TYR N 3.300 . 3.300 2.949 2.908 3.000 . 0 0 "[ . 1 . 2]" 4
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