NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395107 |
1rnk   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rnk
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 150
_Distance_constraint_stats_list.Viol_count 47
_Distance_constraint_stats_list.Viol_total 1.377
_Distance_constraint_stats_list.Viol_max 0.095
_Distance_constraint_stats_list.Viol_rms 0.0184
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.0293
_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 0.023 0.023 1 0 "[ ]"
1 2 G 0.134 0.051 1 0 "[ ]"
1 3 C 0.184 0.063 1 0 "[ ]"
1 4 G 0.102 0.072 1 0 "[ ]"
1 5 C 0.073 0.034 1 0 "[ ]"
1 6 A 0.053 0.053 1 0 "[ ]"
1 7 G 0.053 0.053 1 0 "[ ]"
1 8 U 0.063 0.048 1 0 "[ ]"
1 9 G 0.109 0.035 1 0 "[ ]"
1 10 G 0.097 0.036 1 0 "[ ]"
1 11 G 0.087 0.027 1 0 "[ ]"
1 12 C 0.070 0.025 1 0 "[ ]"
1 13 U 0.135 0.063 1 0 "[ ]"
1 14 A 0.018 0.010 1 0 "[ ]"
1 15 G 0.098 0.034 1 0 "[ ]"
1 16 C 0.118 0.072 1 0 "[ ]"
1 17 G 0.124 0.063 1 0 "[ ]"
1 18 C 0.060 0.021 1 0 "[ ]"
1 19 C 0.038 0.023 1 0 "[ ]"
1 20 A 0.256 0.095 1 0 "[ ]"
1 21 C 0.264 0.095 1 0 "[ ]"
1 22 U 0.085 0.052 1 0 "[ ]"
1 28 G 0.105 0.063 1 0 "[ ]"
1 29 G 0.033 0.025 1 0 "[ ]"
1 30 C 0.072 0.027 1 0 "[ ]"
1 31 C 0.074 0.036 1 0 "[ ]"
1 32 C 0.083 0.035 1 0 "[ ]"
1 33 A 0.066 0.048 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 19 C H41 1.700 . 1.800 1.733 1.733 1.733 . 0 0 "[ ]" 1
2 1 1 G H21 1 19 C N3 3.000 2.900 3.100 3.123 3.123 3.123 0.023 1 0 "[ ]" 1
3 1 1 G H21 1 19 C O2 2.000 . 2.100 2.096 2.096 2.096 . 0 0 "[ ]" 1
4 1 1 G H1 1 19 C N3 1.900 . 2.000 1.813 1.813 1.813 . 0 0 "[ ]" 1
5 1 2 G O6 1 18 C H41 1.700 . 1.800 1.635 1.635 1.635 . 0 0 "[ ]" 1
6 1 2 G H21 1 18 C N3 3.000 2.900 3.100 3.062 3.062 3.062 . 0 0 "[ ]" 1
7 1 2 G H21 1 18 C O2 2.000 . 2.100 1.879 1.879 1.879 0.021 1 0 "[ ]" 1
8 1 2 G H1 1 18 C N3 1.900 . 2.000 1.783 1.783 1.783 0.017 1 0 "[ ]" 1
9 1 3 C H41 1 17 G O6 1.700 . 1.800 1.624 1.624 1.624 . 0 0 "[ ]" 1
10 1 3 C N3 1 17 G H21 3.000 2.900 3.100 3.163 3.163 3.163 0.063 1 0 "[ ]" 1
11 1 3 C O2 1 17 G H21 2.000 . 2.100 1.880 1.880 1.880 0.020 1 0 "[ ]" 1
12 1 3 C N3 1 17 G H1 1.900 . 2.000 1.781 1.781 1.781 0.019 1 0 "[ ]" 1
13 1 4 G O6 1 16 C H41 1.700 . 1.800 1.821 1.821 1.821 0.021 1 0 "[ ]" 1
14 1 4 G H21 1 16 C N3 3.000 2.900 3.100 3.041 3.041 3.041 . 0 0 "[ ]" 1
15 1 4 G H21 1 16 C O2 2.000 . 2.100 1.828 1.828 1.828 0.072 1 0 "[ ]" 1
16 1 4 G H1 1 16 C N3 1.900 . 2.000 1.880 1.880 1.880 . 0 0 "[ ]" 1
17 1 5 C H41 1 15 G O6 1.700 . 1.800 1.722 1.722 1.722 . 0 0 "[ ]" 1
18 1 5 C N3 1 15 G H21 3.000 2.900 3.100 3.134 3.134 3.134 0.034 1 0 "[ ]" 1
19 1 5 C O2 1 15 G H21 2.000 . 2.100 1.872 1.872 1.872 0.028 1 0 "[ ]" 1
20 1 5 C N3 1 15 G H1 1.900 . 2.000 1.814 1.814 1.814 . 0 0 "[ ]" 1
21 1 13 U O2 1 28 G H1 1.800 . 1.900 1.663 1.663 1.663 0.037 1 0 "[ ]" 1
22 1 13 U H3 1 28 G H1 2.600 2.500 2.700 2.494 2.494 2.494 0.006 1 0 "[ ]" 1
23 1 13 U H3 1 28 G O6 1.900 . 2.000 1.973 1.973 1.973 . 0 0 "[ ]" 1
24 1 13 U O2 1 28 G O6 3.700 3.600 3.800 3.537 3.537 3.537 0.063 1 0 "[ ]" 1
25 1 13 U N3 1 28 G N1 3.700 3.600 3.800 3.618 3.618 3.618 . 0 0 "[ ]" 1
26 1 12 C H41 1 29 G O6 1.700 . 1.800 1.804 1.804 1.804 0.004 1 0 "[ ]" 1
27 1 12 C N3 1 29 G H21 3.000 2.900 3.100 3.103 3.103 3.103 0.003 1 0 "[ ]" 1
28 1 12 C O2 1 29 G H21 2.000 . 2.100 1.875 1.875 1.875 0.025 1 0 "[ ]" 1
29 1 12 C N3 1 29 G H1 1.900 . 2.000 1.875 1.875 1.875 . 0 0 "[ ]" 1
30 1 11 G O6 1 30 C H41 1.700 . 1.800 1.658 1.658 1.658 . 0 0 "[ ]" 1
31 1 11 G H21 1 30 C N3 3.000 2.900 3.100 3.122 3.122 3.122 0.022 1 0 "[ ]" 1
32 1 11 G H21 1 30 C O2 2.000 . 2.100 1.873 1.873 1.873 0.027 1 0 "[ ]" 1
33 1 11 G H1 1 30 C N3 1.900 . 2.000 1.777 1.777 1.777 0.023 1 0 "[ ]" 1
34 1 10 G O6 1 31 C H41 1.700 . 1.800 1.811 1.811 1.811 0.011 1 0 "[ ]" 1
35 1 10 G H21 1 31 C N3 3.000 2.900 3.100 3.121 3.121 3.121 0.021 1 0 "[ ]" 1
36 1 10 G H21 1 31 C O2 2.000 . 2.100 1.895 1.895 1.895 0.005 1 0 "[ ]" 1
37 1 10 G H1 1 31 C N3 1.900 . 2.000 1.764 1.764 1.764 0.036 1 0 "[ ]" 1
38 1 9 G O6 1 32 C H41 1.700 . 1.800 1.776 1.776 1.776 . 0 0 "[ ]" 1
39 1 9 G H21 1 32 C N3 3.000 2.900 3.100 3.131 3.131 3.131 0.031 1 0 "[ ]" 1
40 1 9 G H21 1 32 C O2 2.000 . 2.100 1.865 1.865 1.865 0.035 1 0 "[ ]" 1
41 1 9 G H1 1 32 C N3 1.900 . 2.000 1.782 1.782 1.782 0.018 1 0 "[ ]" 1
42 1 8 U O2 1 33 A H2 3.200 3.100 3.300 3.085 3.085 3.085 0.015 1 0 "[ ]" 1
43 1 8 U H3 1 33 A N1 1.900 . 2.000 2.048 2.048 2.048 0.048 1 0 "[ ]" 1
44 1 8 U O4 1 33 A H61 1.800 . 1.900 1.719 1.719 1.719 . 0 0 "[ ]" 1
45 1 8 U H3 1 33 A H2 2.900 2.800 3.000 2.945 2.945 2.945 . 0 0 "[ ]" 1
46 1 1 G H1' 1 1 G H8 2.000 . 4.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
47 1 1 G H3' 1 1 G H8 2.000 . 4.000 3.281 3.281 3.281 . 0 0 "[ ]" 1
48 1 1 G H2' 1 1 G H8 2.000 . 5.000 4.249 4.249 4.249 . 0 0 "[ ]" 1
49 1 1 G H1' 1 2 G H8 2.000 . 5.000 4.685 4.685 4.685 . 0 0 "[ ]" 1
50 1 1 G H2' 1 2 G H8 1.800 . 3.200 2.053 2.053 2.053 . 0 0 "[ ]" 1
51 1 1 G H3' 1 2 G H8 2.000 . 4.000 2.652 2.652 2.652 . 0 0 "[ ]" 1
52 1 1 G H1 1 2 G H1 3.200 3.200 4.500 3.590 3.590 3.590 . 0 0 "[ ]" 1
53 1 1 G H8 1 2 G H8 2.500 2.500 5.000 4.920 4.920 4.920 . 0 0 "[ ]" 1
54 1 1 G H1' 1 20 A H2 2.000 . 4.000 3.219 3.219 3.219 . 0 0 "[ ]" 1
55 1 2 G H1' 1 2 G H8 2.000 . 4.000 3.710 3.710 3.710 . 0 0 "[ ]" 1
56 1 2 G H1' 1 3 C H6 2.000 . 5.000 4.560 4.560 4.560 . 0 0 "[ ]" 1
57 1 2 G H2' 1 3 C H6 1.800 . 3.200 1.891 1.891 1.891 . 0 0 "[ ]" 1
58 1 2 G H8 1 3 C H5 2.000 . 4.000 4.030 4.030 4.030 0.030 1 0 "[ ]" 1
59 1 2 G H1' 1 3 C H5 2.500 2.500 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1
60 1 2 G H2' 1 3 C H5 2.500 2.500 5.000 3.079 3.079 3.079 . 0 0 "[ ]" 1
61 1 2 G H3' 1 3 C H5 2.500 2.500 5.000 3.044 3.044 3.044 . 0 0 "[ ]" 1
62 1 2 G H1 1 17 G H1 3.200 3.200 4.500 3.185 3.185 3.185 0.015 1 0 "[ ]" 1
63 1 3 C H1' 1 3 C H6 2.000 . 4.000 3.604 3.604 3.604 . 0 0 "[ ]" 1
64 1 3 C H1' 1 4 G H8 2.000 . 5.000 4.773 4.773 4.773 . 0 0 "[ ]" 1
65 1 3 C H2' 1 4 G H8 1.800 . 3.200 2.146 2.146 2.146 . 0 0 "[ ]" 1
66 1 4 G H1' 1 4 G H8 2.000 . 4.000 3.806 3.806 3.806 . 0 0 "[ ]" 1
67 1 4 G H1' 1 5 C H6 2.000 . 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1
68 1 4 G H1' 1 5 C H5 3.000 3.000 6.000 5.595 5.595 5.595 . 0 0 "[ ]" 1
69 1 4 G H1 1 15 G H1 3.200 3.200 4.500 3.547 3.547 3.547 . 0 0 "[ ]" 1
70 1 4 G H1 1 17 G H1 3.200 3.200 4.500 4.441 4.441 4.441 . 0 0 "[ ]" 1
71 1 5 C H1' 1 5 C H6 2.000 . 4.000 3.630 3.630 3.630 . 0 0 "[ ]" 1
72 1 5 C H2' 1 5 C H6 2.000 . 4.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
73 1 5 C H5 1 6 A H8 3.000 3.000 6.000 5.481 5.481 5.481 . 0 0 "[ ]" 1
74 1 6 A H1' 1 6 A H8 2.000 . 4.000 3.914 3.914 3.914 . 0 0 "[ ]" 1
75 1 6 A H2 1 7 G H1' 2.000 . 4.000 2.676 2.676 2.676 . 0 0 "[ ]" 1
76 1 6 A H2 1 7 G H8 3.000 3.000 6.000 6.053 6.053 6.053 0.053 1 0 "[ ]" 1
77 1 7 G H1' 1 7 G H8 2.000 . 4.000 3.728 3.728 3.728 . 0 0 "[ ]" 1
78 1 8 U H1' 1 8 U H6 2.000 . 4.000 3.596 3.596 3.596 . 0 0 "[ ]" 1
79 1 9 G H1' 1 9 G H8 2.000 . 4.000 3.730 3.730 3.730 . 0 0 "[ ]" 1
80 1 9 G H2' 1 9 G H8 2.500 2.500 5.000 4.117 4.117 4.117 . 0 0 "[ ]" 1
81 1 9 G H3' 1 9 G H8 2.000 . 4.000 3.051 3.051 3.051 . 0 0 "[ ]" 1
82 1 9 G H1' 1 10 G H8 2.000 . 5.000 4.443 4.443 4.443 . 0 0 "[ ]" 1
83 1 9 G H2' 1 10 G H8 2.000 . 4.000 1.977 1.977 1.977 0.023 1 0 "[ ]" 1
84 1 9 G H3' 1 10 G H8 2.000 . 4.000 2.774 2.774 2.774 . 0 0 "[ ]" 1
85 1 9 G H1 1 10 G H1 3.200 3.200 4.500 4.110 4.110 4.110 . 0 0 "[ ]" 1
86 1 9 G H8 1 10 G H8 2.500 2.500 5.000 4.404 4.404 4.404 . 0 0 "[ ]" 1
87 1 9 G H1' 1 33 A H2 1.800 . 3.200 3.203 3.203 3.203 0.003 1 0 "[ ]" 1
88 1 10 G H1' 1 10 G H8 2.000 . 4.000 3.693 3.693 3.693 . 0 0 "[ ]" 1
89 1 10 G H1' 1 11 G H8 2.000 . 5.000 4.643 4.643 4.643 . 0 0 "[ ]" 1
90 1 10 G H2' 1 11 G H8 2.000 . 4.000 2.061 2.061 2.061 . 0 0 "[ ]" 1
91 1 10 G H1 1 11 G H1 3.200 3.200 4.500 3.913 3.913 3.913 . 0 0 "[ ]" 1
92 1 10 G H8 1 11 G H8 3.000 3.000 6.000 5.039 5.039 5.039 . 0 0 "[ ]" 1
93 1 11 G H1' 1 11 G H8 2.000 . 4.000 3.779 3.779 3.779 . 0 0 "[ ]" 1
94 1 11 G H1' 1 12 C H6 2.000 . 5.000 5.016 5.016 5.016 0.016 1 0 "[ ]" 1
95 1 11 G H1 1 29 G H1 3.200 3.200 4.500 3.956 3.956 3.956 . 0 0 "[ ]" 1
96 1 12 C H1' 1 12 C H6 2.000 . 4.000 3.628 3.628 3.628 . 0 0 "[ ]" 1
97 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.613 2.613 2.613 . 0 0 "[ ]" 1
98 1 12 C H1' 1 13 U H6 2.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1
99 1 12 C H2' 1 13 U H6 1.800 . 3.200 2.274 2.274 2.274 . 0 0 "[ ]" 1
100 1 13 U H1' 1 13 U H6 2.000 . 4.000 3.620 3.620 3.620 . 0 0 "[ ]" 1
101 1 13 U H1' 1 14 A H8 2.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1
102 1 13 U H2' 1 14 A H8 2.000 . 4.000 2.623 2.623 2.623 . 0 0 "[ ]" 1
103 1 14 A H1' 1 14 A H8 2.000 . 4.000 3.781 3.781 3.781 . 0 0 "[ ]" 1
104 1 14 A H2' 1 14 A H8 2.000 . 4.000 3.997 3.997 3.997 . 0 0 "[ ]" 1
105 1 14 A H3' 1 14 A H8 2.000 . 4.000 2.889 2.889 2.889 . 0 0 "[ ]" 1
106 1 14 A H1' 1 15 G H8 2.000 . 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1
107 1 14 A H2' 1 15 G H8 2.000 . 4.000 2.310 2.310 2.310 . 0 0 "[ ]" 1
108 1 14 A H3' 1 15 G H8 2.500 2.500 5.000 3.644 3.644 3.644 . 0 0 "[ ]" 1
109 1 14 A H2 1 15 G H1' 2.500 2.500 5.000 2.999 2.999 2.999 . 0 0 "[ ]" 1
110 1 15 G H1' 1 15 G H8 2.000 . 4.000 3.821 3.821 3.821 . 0 0 "[ ]" 1
111 1 15 G H2' 1 15 G H8 2.000 . 4.000 3.873 3.873 3.873 . 0 0 "[ ]" 1
112 1 15 G H1' 1 16 C H6 2.000 . 5.000 4.672 4.672 4.672 . 0 0 "[ ]" 1
113 1 15 G H8 1 16 C H5 2.000 . 4.000 4.025 4.025 4.025 0.025 1 0 "[ ]" 1
114 1 15 G H1' 1 16 C H5 3.000 3.000 6.000 5.814 5.814 5.814 . 0 0 "[ ]" 1
115 1 15 G H2' 1 16 C H5 2.500 2.500 5.000 3.845 3.845 3.845 . 0 0 "[ ]" 1
116 1 16 C H1' 1 16 C H6 2.000 . 4.000 3.605 3.605 3.605 . 0 0 "[ ]" 1
117 1 16 C H1' 1 16 C H5 3.000 3.000 6.000 5.346 5.346 5.346 . 0 0 "[ ]" 1
118 1 16 C H1' 1 17 G H8 2.000 . 5.000 4.705 4.705 4.705 . 0 0 "[ ]" 1
119 1 16 C H2' 1 17 G H8 1.800 . 3.200 2.006 2.006 2.006 . 0 0 "[ ]" 1
120 1 17 G H1' 1 17 G H8 2.000 . 4.000 3.758 3.758 3.758 . 0 0 "[ ]" 1
121 1 17 G H1' 1 18 C H6 2.000 . 5.000 4.849 4.849 4.849 . 0 0 "[ ]" 1
122 1 17 G H8 1 18 C H5 2.000 . 4.000 4.007 4.007 4.007 0.007 1 0 "[ ]" 1
123 1 18 C H1' 1 18 C H6 2.000 . 4.000 3.646 3.646 3.646 . 0 0 "[ ]" 1
124 1 18 C H1' 1 19 C H6 2.000 . 5.000 4.753 4.753 4.753 . 0 0 "[ ]" 1
125 1 18 C H5 1 19 C H5 2.000 . 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1
126 1 19 C H1' 1 19 C H6 2.000 . 4.000 3.608 3.608 3.608 . 0 0 "[ ]" 1
127 1 19 C H2' 1 19 C H6 2.000 . 5.000 3.816 3.816 3.816 . 0 0 "[ ]" 1
128 1 19 C H1' 1 20 A H8 2.000 . 5.000 4.283 4.283 4.283 . 0 0 "[ ]" 1
129 1 19 C H2' 1 20 A H8 1.800 . 3.200 1.871 1.871 1.871 . 0 0 "[ ]" 1
130 1 20 A H1' 1 20 A H8 2.000 . 4.000 3.667 3.667 3.667 . 0 0 "[ ]" 1
131 1 20 A H2' 1 20 A H8 2.000 . 5.000 4.231 4.231 4.231 . 0 0 "[ ]" 1
132 1 20 A H3' 1 20 A H8 1.800 . 3.200 3.277 3.277 3.277 0.077 1 0 "[ ]" 1
133 1 20 A H1' 1 20 A H2 3.000 3.000 6.000 4.866 4.866 4.866 . 0 0 "[ ]" 1
134 1 20 A H1' 1 21 C H6 2.000 . 5.000 4.487 4.487 4.487 . 0 0 "[ ]" 1
135 1 20 A H1' 1 21 C H5 2.500 2.500 5.000 5.084 5.084 5.084 0.084 1 0 "[ ]" 1
136 1 20 A H2' 1 21 C H6 1.800 . 3.200 1.907 1.907 1.907 . 0 0 "[ ]" 1
137 1 20 A H3' 1 21 C H6 2.000 . 4.000 2.579 2.579 2.579 . 0 0 "[ ]" 1
138 1 20 A H8 1 21 C H5 2.000 . 4.000 3.319 3.319 3.319 . 0 0 "[ ]" 1
139 1 20 A H2 1 21 C H1' 1.800 . 3.200 2.427 2.427 2.427 . 0 0 "[ ]" 1
140 1 20 A H8 1 21 C H6 3.000 3.000 6.000 4.680 4.680 4.680 . 0 0 "[ ]" 1
141 1 20 A H2 1 21 C H2' 2.500 2.500 5.000 5.095 5.095 5.095 0.095 1 0 "[ ]" 1
142 1 20 A H2 1 21 C H3' 3.000 3.000 6.000 5.974 5.974 5.974 . 0 0 "[ ]" 1
143 1 21 C H1' 1 21 C H6 2.000 . 4.000 3.573 3.573 3.573 . 0 0 "[ ]" 1
144 1 21 C H2' 1 21 C H6 2.000 . 5.000 3.880 3.880 3.880 . 0 0 "[ ]" 1
145 1 21 C H3' 1 21 C H6 1.800 . 3.200 2.665 2.665 2.665 . 0 0 "[ ]" 1
146 1 21 C H1' 1 22 U H6 2.000 . 5.000 5.052 5.052 5.052 0.052 1 0 "[ ]" 1
147 1 21 C H2' 1 22 U H6 1.800 . 3.200 3.058 3.058 3.058 . 0 0 "[ ]" 1
148 1 21 C H3' 1 22 U H6 2.000 . 4.000 2.039 2.039 2.039 . 0 0 "[ ]" 1
149 1 21 C H5 1 22 U H5 2.000 . 4.000 4.033 4.033 4.033 0.033 1 0 "[ ]" 1
150 1 21 C H6 1 22 U H6 3.000 3.000 6.000 3.489 3.489 3.489 . 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 57
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 0.288
_Distance_constraint_stats_list.Viol_max 0.093
_Distance_constraint_stats_list.Viol_rms 0.0146
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0240
_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 21 C 0.000 0.000 . 0 "[ ]"
1 22 U 0.029 0.029 1 0 "[ ]"
1 23 C 0.073 0.029 1 0 "[ ]"
1 24 A 0.044 0.026 1 0 "[ ]"
1 25 A 0.094 0.033 1 0 "[ ]"
1 26 A 0.033 0.033 1 0 "[ ]"
1 27 A 0.000 0.000 . 0 "[ ]"
1 28 G 0.010 0.010 1 0 "[ ]"
1 29 G 0.010 0.010 1 0 "[ ]"
1 30 C 0.000 0.000 . 0 "[ ]"
1 31 C 0.013 0.013 1 0 "[ ]"
1 32 C 0.018 0.013 1 0 "[ ]"
1 33 A 0.098 0.093 1 0 "[ ]"
1 34 U 0.000 0.000 . 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 21 C H2' 1 22 U H5 2.500 2.500 5.000 2.703 2.703 2.703 . 0 0 "[ ]" 2
2 1 22 U H1' 1 22 U H6 2.000 . 4.000 3.712 3.712 3.712 . 0 0 "[ ]" 2
3 1 22 U H2' 1 22 U H6 1.800 . 3.200 2.717 2.717 2.717 . 0 0 "[ ]" 2
4 1 22 U H3' 1 22 U H6 2.000 . 5.000 3.682 3.682 3.682 . 0 0 "[ ]" 2
5 1 22 U H2' 1 23 C H6 1.800 . 3.200 3.229 3.229 3.229 0.029 1 0 "[ ]" 2
6 1 22 U H1' 1 23 C H6 2.500 2.500 5.000 4.431 4.431 4.431 . 0 0 "[ ]" 2
7 1 23 C H1' 1 23 C H6 2.000 . 4.000 3.608 3.608 3.608 . 0 0 "[ ]" 2
8 1 23 C H2' 1 23 C H6 1.800 . 3.200 3.228 3.228 3.228 0.028 1 0 "[ ]" 2
9 1 23 C H3' 1 23 C H6 2.000 . 5.000 4.609 4.609 4.609 . 0 0 "[ ]" 2
10 1 23 C H1' 1 24 A H8 2.000 . 5.000 4.408 4.408 4.408 . 0 0 "[ ]" 2
11 1 23 C H2' 1 24 A H8 1.800 . 3.200 2.434 2.434 2.434 . 0 0 "[ ]" 2
12 1 23 C H3' 1 24 A H8 1.800 . 3.200 3.216 3.216 3.216 0.016 1 0 "[ ]" 2
13 1 23 C H6 1 24 A H8 3.000 3.000 6.000 5.638 5.638 5.638 . 0 0 "[ ]" 2
14 1 24 A H1' 1 24 A H8 2.000 . 4.000 3.891 3.891 3.891 . 0 0 "[ ]" 2
15 1 24 A H2' 1 24 A H8 1.800 . 3.200 2.870 2.870 2.870 . 0 0 "[ ]" 2
16 1 24 A H3' 1 24 A H8 2.000 . 5.000 4.752 4.752 4.752 . 0 0 "[ ]" 2
17 1 24 A H2 1 25 A H1' 2.000 . 4.000 4.002 4.002 4.002 0.002 1 0 "[ ]" 2
18 1 24 A H1' 1 25 A H8 2.000 . 5.000 3.915 3.915 3.915 . 0 0 "[ ]" 2
19 1 24 A H2' 1 25 A H8 1.800 . 3.200 3.226 3.226 3.226 0.026 1 0 "[ ]" 2
20 1 25 A H1' 1 25 A H8 2.000 . 4.000 3.825 3.825 3.825 . 0 0 "[ ]" 2
21 1 25 A H2' 1 25 A H8 1.800 . 3.200 3.226 3.226 3.226 0.026 1 0 "[ ]" 2
22 1 25 A H3' 1 25 A H8 2.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 2
23 1 25 A H2' 1 26 A H8 2.000 . 4.000 4.033 4.033 4.033 0.033 1 0 "[ ]" 2
24 1 25 A H2 1 26 A H1' 2.000 . 4.000 3.954 3.954 3.954 . 0 0 "[ ]" 2
25 1 26 A H1' 1 26 A H8 2.000 . 4.000 3.883 3.883 3.883 . 0 0 "[ ]" 2
26 1 26 A H2' 1 26 A H8 2.000 . 5.000 3.390 3.390 3.390 . 0 0 "[ ]" 2
27 1 26 A H3' 1 26 A H8 1.800 . 3.200 2.843 2.843 2.843 . 0 0 "[ ]" 2
28 1 26 A H1' 1 27 A H8 2.000 . 4.000 2.918 2.918 2.918 . 0 0 "[ ]" 2
29 1 28 G H1' 1 28 G H8 2.000 . 4.000 3.861 3.861 3.861 . 0 0 "[ ]" 2
30 1 28 G H2' 1 28 G H8 2.000 . 4.000 2.247 2.247 2.247 . 0 0 "[ ]" 2
31 1 28 G H2' 1 29 G H8 2.000 . 4.000 2.483 2.483 2.483 . 0 0 "[ ]" 2
32 1 28 G H1 1 29 G H1 3.200 3.200 4.500 4.510 4.510 4.510 0.010 1 0 "[ ]" 2
33 1 29 G H1' 1 29 G H8 2.000 . 4.000 3.915 3.915 3.915 . 0 0 "[ ]" 2
34 1 29 G H1' 1 30 C H6 2.000 . 5.000 4.857 4.857 4.857 . 0 0 "[ ]" 2
35 1 30 C H1' 1 30 C H6 2.000 . 4.000 3.699 3.699 3.699 . 0 0 "[ ]" 2
36 1 30 C H1' 1 31 C H6 2.000 . 5.000 4.975 4.975 4.975 . 0 0 "[ ]" 2
37 1 30 C H2' 1 31 C H6 1.800 . 3.200 2.240 2.240 2.240 . 0 0 "[ ]" 2
38 1 31 C H1' 1 31 C H6 2.000 . 4.000 3.629 3.629 3.629 . 0 0 "[ ]" 2
39 1 31 C H1' 1 32 C H6 2.000 . 5.000 5.013 5.013 5.013 0.013 1 0 "[ ]" 2
40 1 31 C H2' 1 32 C H6 1.800 . 3.200 2.285 2.285 2.285 . 0 0 "[ ]" 2
41 1 32 C H1' 1 32 C H6 2.000 . 4.000 3.645 3.645 3.645 . 0 0 "[ ]" 2
42 1 32 C H1' 1 33 A H8 2.000 . 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 2
43 1 32 C H2' 1 33 A H8 1.800 . 3.200 2.863 2.863 2.863 . 0 0 "[ ]" 2
44 1 32 C H3' 1 33 A H8 2.000 . 4.000 3.565 3.565 3.565 . 0 0 "[ ]" 2
45 1 33 A H1' 1 33 A H8 2.000 . 4.000 3.640 3.640 3.640 . 0 0 "[ ]" 2
46 1 33 A H2' 1 33 A H8 2.000 . 4.000 4.093 4.093 4.093 0.093 1 0 "[ ]" 2
47 1 33 A H3' 1 33 A H8 2.000 . 4.000 3.702 3.702 3.702 . 0 0 "[ ]" 2
48 1 33 A H1' 1 34 U H6 2.000 . 5.000 4.808 4.808 4.808 . 0 0 "[ ]" 2
49 1 33 A H2' 1 34 U H6 1.800 . 3.200 2.072 2.072 2.072 . 0 0 "[ ]" 2
50 1 33 A H8 1 34 U H5 2.000 . 4.000 3.764 3.764 3.764 . 0 0 "[ ]" 2
51 1 33 A H2 1 34 U H1' 2.000 . 4.000 2.585 2.585 2.585 . 0 0 "[ ]" 2
52 1 33 A H8 1 34 U H6 3.000 3.000 6.000 4.743 4.743 4.743 . 0 0 "[ ]" 2
53 1 33 A H1' 1 34 U H5 3.000 3.000 6.000 5.624 5.624 5.624 . 0 0 "[ ]" 2
54 1 33 A H2' 1 34 U H5 2.000 . 4.000 3.705 3.705 3.705 . 0 0 "[ ]" 2
55 1 34 U H1' 1 34 U H6 2.000 . 4.000 3.646 3.646 3.646 . 0 0 "[ ]" 2
56 1 34 U H2' 1 34 U H6 1.800 . 3.200 3.012 3.012 3.012 . 0 0 "[ ]" 2
57 1 34 U H3' 1 34 U H6 2.000 . 5.000 4.615 4.615 4.615 . 0 0 "[ ]" 2
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