NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393994 |
1r2l   |
5979 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r2l
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 87
_Distance_constraint_stats_list.Viol_count 39
_Distance_constraint_stats_list.Viol_total 4.561
_Distance_constraint_stats_list.Viol_max 0.391
_Distance_constraint_stats_list.Viol_rms 0.0928
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0524
_Distance_constraint_stats_list.Viol_average_violations_only 0.1170
_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 3 DA 0.150 0.117 1 0 "[ ]"
1 4 DT 0.686 0.257 1 0 "[ ]"
1 5 DA 0.148 0.068 1 0 "[ ]"
1 6 DA 0.449 0.368 1 0 "[ ]"
1 7 DT 0.016 0.016 1 0 "[ ]"
1 8 DT 0.022 0.022 1 0 "[ ]"
1 9 DT 1.192 0.391 1 0 "[ ]"
1 10 DA 0.688 0.391 1 0 "[ ]"
2 1 DC 0.077 0.077 1 0 "[ ]"
2 2 DC 0.090 0.090 1 0 "[ ]"
2 3 DT 0.317 0.129 1 0 "[ ]"
2 4 DA 0.194 0.111 1 0 "[ ]"
2 5 DT 0.180 0.111 1 0 "[ ]"
2 6 DG 0.242 0.192 1 0 "[ ]"
2 7 DA 0.826 0.365 1 0 "[ ]"
2 8 DA 0.704 0.365 1 0 "[ ]"
2 9 DA 0.285 0.190 1 0 "[ ]"
2 10 DT 0.098 0.095 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 4 DT H2'' 1 4 DT H6 . 2.780 3.800 3.413 3.413 3.413 . 0 0 "[ ]" 1
2 1 7 DT H2' 1 7 DT H6 . 2.100 2.690 2.250 2.250 2.250 . 0 0 "[ ]" 1
3 1 8 DT H2' 1 8 DT H6 . 2.210 2.820 2.188 2.188 2.188 0.022 1 0 "[ ]" 1
4 2 1 DC H2' 2 1 DC H6 . 2.690 3.240 2.613 2.613 2.613 0.077 1 0 "[ ]" 1
5 2 2 DC H2' 2 2 DC H6 . 2.550 3.250 2.460 2.460 2.460 0.090 1 0 "[ ]" 1
6 1 9 DT H2'' 1 9 DT H6 . 2.550 4.000 4.034 4.034 4.034 0.034 1 0 "[ ]" 1
7 1 8 DT H2'' 1 8 DT H6 . 3.100 3.600 3.563 3.563 3.563 . 0 0 "[ ]" 1
8 1 7 DT H2'' 1 7 DT H6 . 2.950 3.750 3.708 3.708 3.708 . 0 0 "[ ]" 1
9 2 10 DT H2'' 2 10 DT H6 . 2.750 3.500 3.502 3.502 3.502 0.002 1 0 "[ ]" 1
10 2 5 DT H2'' 2 5 DT H6 . 2.690 3.430 3.496 3.496 3.496 0.066 1 0 "[ ]" 1
11 2 10 DT H2' 2 10 DT H6 . 2.110 2.690 2.148 2.148 2.148 . 0 0 "[ ]" 1
12 2 6 DG H2'' 2 6 DG H8 . 3.080 3.950 3.908 3.908 3.908 . 0 0 "[ ]" 1
13 2 7 DA H2' 2 7 DA H8 . 2.340 3.000 2.609 2.609 2.609 . 0 0 "[ ]" 1
14 1 5 DA H2'' 1 5 DA H8 . 2.900 3.700 3.643 3.643 3.643 . 0 0 "[ ]" 1
15 2 8 DA H2'' 2 8 DA H8 . 2.820 3.600 3.408 3.408 3.408 . 0 0 "[ ]" 1
16 2 9 DA H2' 2 9 DA H8 . 2.850 2.910 2.660 2.660 2.660 0.190 1 0 "[ ]" 1
17 2 8 DA H2' 2 8 DA H8 . 2.350 3.000 2.332 2.332 2.332 0.018 1 0 "[ ]" 1
18 1 6 DA H2'' 1 6 DA H8 . 3.000 4.160 4.098 4.098 4.098 . 0 0 "[ ]" 1
19 1 5 DA H2' 1 5 DA H8 . 2.330 3.000 2.316 2.316 2.316 0.014 1 0 "[ ]" 1
20 2 1 DC H2'' 2 1 DC H6 . 3.670 4.680 3.948 3.948 3.948 . 0 0 "[ ]" 1
21 1 8 DT H2'' 1 9 DT H6 . 2.830 4.040 2.832 2.832 2.832 . 0 0 "[ ]" 1
22 2 9 DA H2' 2 10 DT H6 . 2.980 4.200 4.004 4.004 4.004 . 0 0 "[ ]" 1
23 2 9 DA H2'' 2 10 DT H6 . 2.750 3.500 2.655 2.655 2.655 0.095 1 0 "[ ]" 1
24 2 4 DA H2' 2 5 DT H6 . 2.480 3.160 3.271 3.271 3.271 0.111 1 0 "[ ]" 1
25 2 6 DG H2'' 2 7 DA H8 . 2.400 3.100 2.542 2.542 2.542 . 0 0 "[ ]" 1
26 1 4 DT H2'' 1 5 DA H8 . 3.300 4.200 3.232 3.232 3.232 0.068 1 0 "[ ]" 1
27 2 3 DT H2'' 2 4 DA H8 . 4.000 5.000 3.916 3.916 3.916 0.084 1 0 "[ ]" 1
28 1 9 DT H2'' 1 10 DA H8 . 4.150 5.000 3.854 3.854 3.854 0.296 1 0 "[ ]" 1
29 2 7 DA H2' 2 8 DA H8 . 3.400 4.300 4.492 4.492 4.492 0.192 1 0 "[ ]" 1
30 2 7 DA H2'' 2 8 DA H8 . 3.850 4.900 3.485 3.485 3.485 0.365 1 0 "[ ]" 1
31 2 6 DG H1' 2 7 DA H8 . 3.100 3.950 3.940 3.940 3.940 . 0 0 "[ ]" 1
32 1 4 DT H1' 1 4 DT H6 . 3.000 3.800 3.519 3.519 3.519 . 0 0 "[ ]" 1
33 2 5 DT H1' 2 5 DT H6 . 3.100 4.000 3.651 3.651 3.651 . 0 0 "[ ]" 1
34 2 3 DT H1' 2 3 DT H6 . 3.000 3.800 3.804 3.804 3.804 0.004 1 0 "[ ]" 1
35 1 9 DT H1' 1 9 DT H6 . 3.100 3.940 3.728 3.728 3.728 . 0 0 "[ ]" 1
36 1 7 DT H1' 1 7 DT H6 . 3.050 3.900 3.767 3.767 3.767 . 0 0 "[ ]" 1
37 2 10 DT H1' 2 10 DT H6 . 3.200 4.050 3.794 3.794 3.794 . 0 0 "[ ]" 1
38 1 8 DT H1' 1 8 DT H6 . 3.100 3.900 3.789 3.789 3.789 . 0 0 "[ ]" 1
39 2 8 DA H1' 2 8 DA H8 . 3.100 4.000 3.942 3.942 3.942 . 0 0 "[ ]" 1
40 2 7 DA H1' 2 7 DA H8 . 3.350 4.300 3.910 3.910 3.910 . 0 0 "[ ]" 1
41 2 7 DA H1' 2 8 DA H8 . 3.850 4.900 4.861 4.861 4.861 . 0 0 "[ ]" 1
42 2 8 DA H1' 2 9 DA H8 . 3.300 4.200 3.905 3.905 3.905 . 0 0 "[ ]" 1
43 1 3 DA H1' 1 3 DA H8 . 4.000 5.000 3.967 3.967 3.967 0.033 1 0 "[ ]" 1
44 2 4 DA H1' 2 4 DA H8 . 3.600 4.550 3.917 3.917 3.917 . 0 0 "[ ]" 1
45 1 10 DA H1' 1 10 DA H8 . 3.600 4.600 3.814 3.814 3.814 . 0 0 "[ ]" 1
46 1 3 DA H1' 1 4 DT H6 . 3.900 5.000 3.783 3.783 3.783 0.117 1 0 "[ ]" 1
47 2 4 DA H1' 2 5 DT H6 . 3.500 4.400 3.868 3.868 3.868 . 0 0 "[ ]" 1
48 1 6 DA H1' 1 7 DT H6 . 3.700 4.700 3.684 3.684 3.684 0.016 1 0 "[ ]" 1
49 2 9 DA H1' 2 10 DT H6 . 3.350 4.250 3.593 3.593 3.593 . 0 0 "[ ]" 1
50 2 3 DT H1' 2 4 DA H8 . 4.200 4.800 4.769 4.769 4.769 . 0 0 "[ ]" 1
51 1 9 DT H1' 1 10 DA H8 . 4.200 4.800 5.191 5.191 5.191 0.391 1 0 "[ ]" 1
52 1 5 DA H1' 1 6 DA H8 . 4.200 4.800 4.134 4.134 4.134 0.066 1 0 "[ ]" 1
53 2 5 DT H1' 2 6 DG H8 . 4.200 5.000 4.197 4.197 4.197 0.003 1 0 "[ ]" 1
54 1 7 DT H1' 1 8 DT H6 . 4.200 4.800 4.350 4.350 4.350 . 0 0 "[ ]" 1
55 1 4 DT H1' 1 4 DT H2' . 2.350 3.000 2.961 2.961 2.961 . 0 0 "[ ]" 1
56 2 3 DT H1' 2 3 DT H2'' . 2.050 2.600 2.389 2.389 2.389 . 0 0 "[ ]" 1
57 1 9 DT H1' 1 9 DT H2'' . 2.350 3.000 2.097 2.097 2.097 0.253 1 0 "[ ]" 1
58 1 4 DT H1' 1 4 DT H2'' . 2.650 3.400 2.393 2.393 2.393 0.257 1 0 "[ ]" 1
59 2 7 DA H1' 2 7 DA H2'' . 2.250 2.900 2.244 2.244 2.244 0.006 1 0 "[ ]" 1
60 2 9 DA H1' 2 9 DA H2' . 2.600 3.300 3.065 3.065 3.065 . 0 0 "[ ]" 1
61 1 5 DA H1' 1 5 DA H2'' . 2.250 2.900 2.488 2.488 2.488 . 0 0 "[ ]" 1
62 2 8 DA H1' 2 8 DA H2' . 2.600 3.300 3.034 3.034 3.034 . 0 0 "[ ]" 1
63 2 9 DA H1' 2 9 DA H2'' . 2.200 2.800 2.392 2.392 2.392 . 0 0 "[ ]" 1
64 2 8 DA H1' 2 8 DA H2'' . 2.200 2.800 2.421 2.421 2.421 . 0 0 "[ ]" 1
65 1 6 DA H1' 1 6 DA H2' . 2.150 2.700 3.068 3.068 3.068 0.368 1 0 "[ ]" 1
66 2 7 DA H1' 2 7 DA H2' . 2.650 3.400 2.998 2.998 2.998 . 0 0 "[ ]" 1
67 1 5 DA H1' 1 5 DA H2' . 2.650 3.350 3.083 3.083 3.083 . 0 0 "[ ]" 1
68 2 3 DT H1' 2 3 DT H2' . 2.950 3.750 3.028 3.028 3.028 . 0 0 "[ ]" 1
69 2 5 DT H1' 2 5 DT H2' . 2.650 3.400 3.112 3.112 3.112 . 0 0 "[ ]" 1
70 1 9 DT H1' 1 9 DT H2' . 2.850 3.600 2.772 2.772 2.772 0.078 1 0 "[ ]" 1
71 1 7 DT H1' 1 7 DT H2' . 2.700 3.400 3.064 3.064 3.064 . 0 0 "[ ]" 1
72 2 3 DT H1' 2 3 DT H4' . 2.150 2.700 2.801 2.801 2.801 0.101 1 0 "[ ]" 1
73 1 4 DT H1' 1 4 DT H3' . 2.600 3.600 3.844 3.844 3.844 0.244 1 0 "[ ]" 1
74 1 5 DA H1' 1 5 DA H4' . 2.200 2.800 2.683 2.683 2.683 . 0 0 "[ ]" 1
75 2 8 DA H1' 2 8 DA H4' . 2.270 2.900 2.924 2.924 2.924 0.024 1 0 "[ ]" 1
76 2 6 DG H1' 2 6 DG H3' . 2.650 3.600 3.792 3.792 3.792 0.192 1 0 "[ ]" 1
77 1 9 DT H1' 1 9 DT H4' . 2.450 3.100 3.141 3.141 3.141 0.041 1 0 "[ ]" 1
78 2 3 DT H1' 2 3 DT H3' . 2.750 3.500 3.629 3.629 3.629 0.129 1 0 "[ ]" 1
79 1 9 DT H1' 1 9 DT H3' . 3.000 3.800 3.899 3.899 3.899 0.099 1 0 "[ ]" 1
80 1 10 DA H1' 1 10 DA H4' . 2.900 3.700 3.472 3.472 3.472 . 0 0 "[ ]" 1
81 2 8 DA H1' 2 8 DA H3' . 2.500 3.600 3.706 3.706 3.706 0.106 1 0 "[ ]" 1
82 1 4 DT H1' 1 4 DT H4' . 2.900 3.700 3.410 3.410 3.410 . 0 0 "[ ]" 1
83 1 5 DA H1' 1 5 DA H3' . 3.250 4.100 3.861 3.861 3.861 . 0 0 "[ ]" 1
84 1 10 DA H1' 1 10 DA H3' . 3.350 4.300 3.902 3.902 3.902 . 0 0 "[ ]" 1
85 2 7 DA H1' 2 7 DA H3' . 2.850 3.650 3.800 3.800 3.800 0.150 1 0 "[ ]" 1
86 2 6 DG H1' 2 6 DG H4' . 3.200 4.050 3.153 3.153 3.153 0.047 1 0 "[ ]" 1
87 2 7 DA H1' 2 7 DA H4' . 3.050 3.900 2.936 2.936 2.936 0.114 1 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 15
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 0.429
_Distance_constraint_stats_list.Viol_max 0.088
_Distance_constraint_stats_list.Viol_rms 0.0318
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0286
_Distance_constraint_stats_list.Viol_average_violations_only 0.0429
_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 3 DA 0.000 0.000 1 0 "[ ]"
1 4 DT 0.037 0.028 1 0 "[ ]"
1 5 DA 0.028 0.028 1 0 "[ ]"
1 6 DA 0.000 0.000 . 0 "[ ]"
1 7 DT 0.033 0.033 1 0 "[ ]"
1 8 DT 0.109 0.075 1 0 "[ ]"
1 9 DT 0.128 0.064 1 0 "[ ]"
1 10 DA 0.000 0.000 . 0 "[ ]"
2 3 DT 0.034 0.034 1 0 "[ ]"
2 4 DA 0.131 0.088 1 0 "[ ]"
2 5 DT 0.088 0.088 1 0 "[ ]"
2 6 DG 0.000 0.000 . 0 "[ ]"
2 7 DA 0.067 0.033 1 0 "[ ]"
2 8 DA 0.140 0.075 1 0 "[ ]"
2 9 DA 0.063 0.063 1 0 "[ ]"
2 10 DT 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 3 DA H2 2 3 DT H3 . 3.300 4.000 3.331 3.331 3.331 . 0 0 "[ ]" 2
2 2 3 DT H3 2 4 DA H2 . 3.400 4.400 4.434 4.434 4.434 0.034 1 0 "[ ]" 2
3 1 4 DT H3 1 5 DA H2 . 3.400 4.400 4.428 4.428 4.428 0.028 1 0 "[ ]" 2
4 1 3 DA H2 1 4 DT H3 . 3.400 4.400 4.400 4.400 4.400 0.000 1 0 "[ ]" 2
5 1 4 DT H3 2 4 DA H2 . 3.300 4.000 3.292 3.292 3.292 0.008 1 0 "[ ]" 2
6 2 4 DA H2 2 5 DT H3 . 3.400 4.400 4.488 4.488 4.488 0.088 1 0 "[ ]" 2
7 1 5 DA H2 2 5 DT H3 . 3.300 4.000 3.336 3.336 3.336 . 0 0 "[ ]" 2
8 1 6 DA H2 2 6 DG H1 . 3.300 4.000 3.442 3.442 3.442 . 0 0 "[ ]" 2
9 1 7 DT H3 2 7 DA H2 . 3.300 4.000 3.267 3.267 3.267 0.033 1 0 "[ ]" 2
10 1 8 DT H3 2 8 DA H2 . 3.300 4.000 3.225 3.225 3.225 0.075 1 0 "[ ]" 2
11 1 8 DT H3 2 7 DA H2 . 3.400 4.400 4.433 4.433 4.433 0.033 1 0 "[ ]" 2
12 1 9 DT H3 2 8 DA H2 . 3.400 4.400 4.464 4.464 4.464 0.064 1 0 "[ ]" 2
13 1 9 DT H3 2 9 DA H2 . 3.300 4.000 3.237 3.237 3.237 0.063 1 0 "[ ]" 2
14 1 9 DT H3 1 10 DA H2 . 3.400 4.400 4.384 4.384 4.384 . 0 0 "[ ]" 2
15 2 9 DA H2 2 10 DT H3 . 3.400 4.400 4.252 4.252 4.252 . 0 0 "[ ]" 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 25
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 1.836
_Distance_constraint_stats_list.Viol_max 1.735
_Distance_constraint_stats_list.Viol_rms 0.3499
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0734
_Distance_constraint_stats_list.Viol_average_violations_only 0.2623
_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 DNR 0.000 0.000 . 0 "[ ]"
1 2 DNR 0.024 0.024 1 0 "[ ]"
1 3 DA 0.000 0.000 . 0 "[ ]"
1 4 DT 0.022 0.022 1 0 "[ ]"
1 5 DA 0.004 0.004 1 0 "[ ]"
1 6 DA 1.735 1.735 1 1 [+]
1 7 DT 0.016 0.016 1 0 "[ ]"
1 8 DT 0.000 0.000 . 0 "[ ]"
1 9 DT 0.005 0.005 1 0 "[ ]"
1 10 DA 0.030 0.030 1 0 "[ ]"
1 11 DNR 0.000 0.000 . 0 "[ ]"
1 12 DNR 0.000 0.000 . 0 "[ ]"
2 1 DC 0.000 0.000 . 0 "[ ]"
2 2 DC 0.024 0.024 1 0 "[ ]"
2 3 DT 0.000 0.000 . 0 "[ ]"
2 4 DA 0.022 0.022 1 0 "[ ]"
2 5 DT 0.004 0.004 1 0 "[ ]"
2 6 DG 1.735 1.735 1 1 [+]
2 7 DA 0.016 0.016 1 0 "[ ]"
2 8 DA 0.000 0.000 . 0 "[ ]"
2 9 DA 0.005 0.005 1 0 "[ ]"
2 10 DT 0.030 0.030 1 0 "[ ]"
2 11 DC 0.000 0.000 . 0 "[ ]"
2 12 DC 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 6 DA C1' 2 6 DG C1' . 12.300 13.200 13.132 13.132 13.132 . 0 0 "[ ]" 3
2 1 1 DNR O2 2 1 DC H41 . . 2.200 1.971 1.971 1.971 . 0 0 "[ ]" 3
3 1 1 DNR H42 2 1 DC O2 . . 2.200 1.962 1.962 1.962 . 0 0 "[ ]" 3
4 1 2 DNR O2 2 2 DC H41 . . 2.200 1.926 1.926 1.926 . 0 0 "[ ]" 3
5 1 2 DNR H42 2 2 DC O2 . . 2.200 1.896 1.896 1.896 0.024 1 0 "[ ]" 3
6 1 3 DA H61 2 3 DT O2 . . 2.200 1.964 1.964 1.964 . 0 0 "[ ]" 3
7 1 3 DA N1 2 3 DT H3 . . 2.200 1.960 1.960 1.960 . 0 0 "[ ]" 3
8 1 4 DT O2 2 4 DA H61 . . 2.200 2.222 2.222 2.222 0.022 1 0 "[ ]" 3
9 1 4 DT H3 2 4 DA N1 . . 2.200 2.047 2.047 2.047 . 0 0 "[ ]" 3
10 1 5 DA H61 2 5 DT O2 . . 2.200 2.204 2.204 2.204 0.004 1 0 "[ ]" 3
11 1 5 DA N1 2 5 DT H3 . . 2.200 2.100 2.100 2.100 . 0 0 "[ ]" 3
12 1 6 DA Q6 2 6 DG O6 . . 2.200 3.935 3.935 3.935 1.735 1 1 [+] 3
13 1 6 DA N1 2 6 DG H1 . . 2.220 2.036 2.036 2.036 . 0 0 "[ ]" 3
14 1 7 DT O2 2 7 DA H61 . . 2.200 2.216 2.216 2.216 0.016 1 0 "[ ]" 3
15 1 7 DT H3 2 7 DA N1 . . 2.200 2.170 2.170 2.170 . 0 0 "[ ]" 3
16 1 8 DT O2 2 8 DA H61 . . 2.200 2.132 2.132 2.132 . 0 0 "[ ]" 3
17 1 8 DT H3 2 8 DA N1 . . 2.200 2.123 2.123 2.123 . 0 0 "[ ]" 3
18 1 9 DT O2 2 9 DA H61 . . 2.200 1.946 1.946 1.946 . 0 0 "[ ]" 3
19 1 9 DT H3 2 9 DA N1 . . 2.200 2.205 2.205 2.205 0.005 1 0 "[ ]" 3
20 1 10 DA H61 2 10 DT O2 . . 2.200 2.137 2.137 2.137 . 0 0 "[ ]" 3
21 1 10 DA N1 2 10 DT H3 . . 2.200 1.890 1.890 1.890 0.030 1 0 "[ ]" 3
22 1 11 DNR H42 2 11 DC O2 . . 2.200 1.922 1.922 1.922 . 0 0 "[ ]" 3
23 1 11 DNR O2 2 11 DC H41 . . 2.200 1.939 1.939 1.939 . 0 0 "[ ]" 3
24 1 12 DNR H42 2 12 DC O2 . . 2.200 2.015 2.015 2.015 . 0 0 "[ ]" 3
25 1 12 DNR O2 2 12 DC H41 . . 2.200 1.962 1.962 1.962 . 0 0 "[ ]" 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 28
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 2.524
_Distance_constraint_stats_list.Viol_max 1.476
_Distance_constraint_stats_list.Viol_rms 0.2759
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0901
_Distance_constraint_stats_list.Viol_average_violations_only 0.1010
_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 DNR 0.093 0.043 1 0 "[ ]"
1 2 DNR 0.112 0.057 1 0 "[ ]"
1 3 DA 0.075 0.065 1 0 "[ ]"
1 4 DT 0.131 0.109 1 0 "[ ]"
1 5 DA 0.068 0.068 1 0 "[ ]"
1 6 DA 1.476 1.476 1 1 [+]
1 7 DT 0.149 0.093 1 0 "[ ]"
1 8 DT 0.022 0.015 1 0 "[ ]"
1 9 DT 0.030 0.015 1 0 "[ ]"
1 10 DA 0.065 0.051 1 0 "[ ]"
1 11 DNR 0.231 0.104 1 0 "[ ]"
1 12 DNR 0.074 0.064 1 0 "[ ]"
2 1 DC 0.093 0.043 1 0 "[ ]"
2 2 DC 0.112 0.057 1 0 "[ ]"
2 3 DT 0.075 0.065 1 0 "[ ]"
2 4 DA 0.131 0.109 1 0 "[ ]"
2 5 DT 0.068 0.068 1 0 "[ ]"
2 6 DG 1.476 1.476 1 1 [+]
2 7 DA 0.149 0.093 1 0 "[ ]"
2 8 DA 0.022 0.015 1 0 "[ ]"
2 9 DA 0.030 0.015 1 0 "[ ]"
2 10 DT 0.065 0.051 1 0 "[ ]"
2 11 DC 0.231 0.104 1 0 "[ ]"
2 12 DC 0.074 0.064 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 DNR O2 2 1 DC N4 . 2.930 3.100 2.903 2.903 2.903 0.027 1 0 "[ ]" 4
2 1 1 DNR N4 2 1 DC O2 . 2.930 3.100 2.887 2.887 2.887 0.043 1 0 "[ ]" 4
3 1 2 DNR O2 2 2 DC N4 . 2.930 3.100 2.900 2.900 2.900 0.030 1 0 "[ ]" 4
4 1 2 DNR N4 2 2 DC O2 . 2.930 3.100 2.873 2.873 2.873 0.057 1 0 "[ ]" 4
5 1 3 DA N6 2 3 DT O2 . 2.930 3.100 2.920 2.920 2.920 0.010 1 0 "[ ]" 4
6 1 3 DA N1 2 3 DT N3 . 2.930 3.100 2.865 2.865 2.865 0.065 1 0 "[ ]" 4
7 1 4 DT O2 2 4 DA N6 . 2.930 3.100 3.209 3.209 3.209 0.109 1 0 "[ ]" 4
8 1 4 DT N3 2 4 DA N1 . 2.930 3.100 2.908 2.908 2.908 0.022 1 0 "[ ]" 4
9 1 5 DA N6 2 5 DT O2 . 2.930 3.100 3.168 3.168 3.168 0.068 1 0 "[ ]" 4
10 1 5 DA N1 2 5 DT N3 . 2.930 3.100 3.069 3.069 3.069 . 0 0 "[ ]" 4
11 1 6 DA N6 2 6 DG O6 . 2.930 3.100 4.576 4.576 4.576 1.476 1 1 [+] 4
12 1 6 DA N1 2 6 DG N1 . 2.930 3.100 2.993 2.993 2.993 . 0 0 "[ ]" 4
13 1 7 DT O2 2 7 DA N6 . 2.930 3.100 3.193 3.193 3.193 0.093 1 0 "[ ]" 4
14 1 7 DT N3 2 7 DA N1 . 2.930 3.100 3.156 3.156 3.156 0.056 1 0 "[ ]" 4
15 1 8 DT O2 2 8 DA N6 . 2.930 3.100 3.107 3.107 3.107 0.007 1 0 "[ ]" 4
16 1 8 DT N3 2 8 DA N1 . 2.930 3.100 3.115 3.115 3.115 0.015 1 0 "[ ]" 4
17 1 9 DT O2 2 9 DA N6 . 2.930 3.100 2.915 2.915 2.915 0.015 1 0 "[ ]" 4
18 1 9 DT N3 2 9 DA N1 . 2.930 3.100 3.115 3.115 3.115 0.015 1 0 "[ ]" 4
19 1 10 DA N6 2 10 DT O2 . 2.930 3.100 2.917 2.917 2.917 0.013 1 0 "[ ]" 4
20 1 10 DA N1 2 10 DT N3 . 2.930 3.100 2.879 2.879 2.879 0.051 1 0 "[ ]" 4
21 1 11 DNR N4 2 11 DC O2 . 2.930 3.100 2.852 2.852 2.852 0.078 1 0 "[ ]" 4
22 1 11 DNR O2 2 11 DC N4 . 2.930 3.100 2.881 2.881 2.881 0.049 1 0 "[ ]" 4
23 1 12 DNR N4 2 12 DC O2 . 2.930 3.100 2.920 2.920 2.920 0.010 1 0 "[ ]" 4
24 1 12 DNR O2 2 12 DC N4 . 2.730 3.100 2.947 2.947 2.947 . 0 0 "[ ]" 4
25 1 1 DNR N3 2 1 DC N3 . 2.930 3.100 2.907 2.907 2.907 0.023 1 0 "[ ]" 4
26 1 2 DNR N3 2 2 DC N3 . 2.930 3.100 2.906 2.906 2.906 0.024 1 0 "[ ]" 4
27 1 11 DNR N3 2 11 DC N3 . 2.930 3.100 2.826 2.826 2.826 0.104 1 0 "[ ]" 4
28 1 12 DNR N3 2 12 DC N3 . 2.930 3.100 2.866 2.866 2.866 0.064 1 0 "[ ]" 4
stop_
save_
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