NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
382711 |
1jo1   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jo1
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 120
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 2.106
_Distance_constraint_stats_list.Viol_max 0.312
_Distance_constraint_stats_list.Viol_rms 0.0548
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0175
_Distance_constraint_stats_list.Viol_average_violations_only 0.0877
_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 DG 0.128 0.102 1 0 "[ ]"
1 2 DT 0.108 0.102 1 0 "[ ]"
1 3 DG 0.000 0.000 . 0 "[ ]"
1 4 DG 0.624 0.312 1 0 "[ ]"
1 5 DT 0.375 0.312 1 0 "[ ]"
1 6 DA 0.138 0.070 1 0 "[ ]"
1 7 DT 0.138 0.070 1 0 "[ ]"
1 8 DA 0.000 0.000 . 0 "[ ]"
1 9 DC 0.124 0.109 1 0 "[ ]"
1 10 DC 0.124 0.109 1 0 "[ ]"
1 11 DA 0.030 0.030 1 0 "[ ]"
1 12 DC 0.030 0.030 1 0 "[ ]"
2 1 DG 0.129 0.102 1 0 "[ ]"
2 2 DT 0.108 0.102 1 0 "[ ]"
2 3 DG 0.000 0.000 . 0 "[ ]"
2 4 DG 0.624 0.311 1 0 "[ ]"
2 5 DT 0.375 0.311 1 0 "[ ]"
2 6 DA 0.139 0.071 1 0 "[ ]"
2 7 DT 0.139 0.071 1 0 "[ ]"
2 8 DA 0.000 0.000 . 0 "[ ]"
2 9 DC 0.125 0.110 1 0 "[ ]"
2 10 DC 0.125 0.110 1 0 "[ ]"
2 11 DA 0.031 0.031 1 0 "[ ]"
2 12 DC 0.031 0.031 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 DG H8 1 2 DT H6 3.900 3.300 4.700 4.802 4.802 4.802 0.102 1 0 "[ ]" 1
2 1 2 DT H6 1 3 DG H8 4.700 3.700 5.200 4.148 4.148 4.148 . 0 0 "[ ]" 1
3 1 5 DT H6 1 6 DA H8 4.700 3.700 5.200 5.047 5.047 5.047 . 0 0 "[ ]" 1
4 1 6 DA H8 1 7 DT H6 4.000 3.200 4.800 4.870 4.870 4.870 0.070 1 0 "[ ]" 1
5 1 8 DA H8 1 9 DC H6 3.900 3.100 4.700 4.603 4.603 4.603 . 0 0 "[ ]" 1
6 1 8 DA H8 1 9 DC H5 3.900 3.100 4.700 3.718 3.718 3.718 . 0 0 "[ ]" 1
7 1 9 DC H6 1 10 DC H6 3.700 2.900 4.500 4.609 4.609 4.609 0.109 1 0 "[ ]" 1
8 1 9 DC H6 1 10 DC H5 3.800 3.000 4.600 3.473 3.473 3.473 . 0 0 "[ ]" 1
9 1 11 DA H8 1 12 DC H6 3.400 2.900 4.400 4.430 4.430 4.430 0.030 1 0 "[ ]" 1
10 1 11 DA H8 1 12 DC H5 3.800 3.300 4.800 3.439 3.439 3.439 . 0 0 "[ ]" 1
11 1 1 DG H1' 1 1 DG H8 3.200 2.700 3.800 3.826 3.826 3.826 0.026 1 0 "[ ]" 1
12 1 1 DG H1' 1 2 DT H6 3.400 2.700 4.100 2.834 2.834 2.834 . 0 0 "[ ]" 1
13 1 2 DT H1' 1 2 DT H6 3.200 2.700 3.800 3.806 3.806 3.806 0.006 1 0 "[ ]" 1
14 1 2 DT H1' 1 3 DG H8 3.700 3.000 4.400 3.362 3.362 3.362 . 0 0 "[ ]" 1
15 1 3 DG H1' 1 3 DG H8 3.500 2.800 4.200 3.936 3.936 3.936 . 0 0 "[ ]" 1
16 1 4 DG H1' 1 5 DT H6 3.700 3.000 4.400 4.463 4.463 4.463 0.063 1 0 "[ ]" 1
17 1 5 DT H1' 1 5 DT H6 3.700 3.000 4.400 3.753 3.753 3.753 . 0 0 "[ ]" 1
18 1 5 DT H1' 1 6 DA H8 3.300 2.600 4.000 3.929 3.929 3.929 . 0 0 "[ ]" 1
19 1 6 DA H1' 1 6 DA H8 3.700 3.000 4.400 3.841 3.841 3.841 . 0 0 "[ ]" 1
20 1 6 DA H1' 1 7 DT H6 3.800 3.100 4.500 3.097 3.097 3.097 0.003 1 0 "[ ]" 1
21 1 7 DT H1' 1 7 DT H6 3.800 3.000 4.600 3.750 3.750 3.750 . 0 0 "[ ]" 1
22 1 7 DT H1' 1 8 DA H8 3.700 2.900 4.500 3.044 3.044 3.044 . 0 0 "[ ]" 1
23 1 8 DA H1' 1 8 DA H8 3.700 2.900 4.500 3.874 3.874 3.874 . 0 0 "[ ]" 1
24 1 8 DA H1' 1 9 DC H6 3.700 2.900 4.500 3.660 3.660 3.660 . 0 0 "[ ]" 1
25 1 9 DC H1' 1 9 DC H6 3.700 2.900 4.500 3.705 3.705 3.705 . 0 0 "[ ]" 1
26 1 9 DC H1' 1 10 DC H6 3.300 2.700 3.900 2.710 2.710 2.710 . 0 0 "[ ]" 1
27 1 10 DC H1' 1 10 DC H6 3.300 2.700 3.900 3.797 3.797 3.797 . 0 0 "[ ]" 1
28 1 10 DC H1' 1 11 DA H8 3.700 2.900 4.500 3.799 3.799 3.799 . 0 0 "[ ]" 1
29 1 11 DA H1' 1 11 DA H8 3.400 2.700 4.100 3.871 3.871 3.871 . 0 0 "[ ]" 1
30 1 11 DA H1' 1 12 DC H6 3.300 2.600 4.000 2.817 2.817 2.817 . 0 0 "[ ]" 1
31 1 12 DC H1' 1 12 DC H6 3.400 2.700 4.100 3.779 3.779 3.779 . 0 0 "[ ]" 1
32 1 1 DG H2' 1 1 DG H8 1.900 . 2.350 2.128 2.128 2.128 . 0 0 "[ ]" 1
33 1 2 DT H2' 1 2 DT H6 2.000 . 2.450 2.033 2.033 2.033 . 0 0 "[ ]" 1
34 1 3 DG H2' 1 3 DG H8 2.100 . 2.550 2.388 2.388 2.388 . 0 0 "[ ]" 1
35 1 5 DT H2' 1 5 DT H6 2.000 . 2.450 2.075 2.075 2.075 . 0 0 "[ ]" 1
36 1 6 DA H2' 1 6 DA H8 2.100 . 2.550 2.070 2.070 2.070 . 0 0 "[ ]" 1
37 1 7 DT H2' 1 7 DT H6 2.000 . 2.450 1.968 1.968 1.968 . 0 0 "[ ]" 1
38 1 8 DA H2' 1 8 DA H8 2.100 . 2.550 1.985 1.985 1.985 . 0 0 "[ ]" 1
39 1 9 DC H2' 1 9 DC H6 2.100 . 2.550 2.042 2.042 2.042 . 0 0 "[ ]" 1
40 1 10 DC H2' 1 10 DC H6 2.100 . 2.550 2.460 2.460 2.460 . 0 0 "[ ]" 1
41 1 11 DA H2' 1 11 DA H8 1.800 . 2.250 2.195 2.195 2.195 . 0 0 "[ ]" 1
42 1 12 DC H2' 1 12 DC H6 2.100 . 2.550 2.232 2.232 2.232 . 0 0 "[ ]" 1
43 1 1 DG H2'' 1 2 DT H6 2.200 . 2.650 2.423 2.423 2.423 . 0 0 "[ ]" 1
44 1 2 DT H2'' 1 3 DG H8 2.200 . 2.650 2.211 2.211 2.211 . 0 0 "[ ]" 1
45 1 4 DG H2'' 1 5 DT H6 2.300 . 2.750 3.062 3.062 3.062 0.312 1 0 "[ ]" 1
46 1 5 DT H2'' 1 6 DA H8 2.100 . 2.550 2.086 2.086 2.086 . 0 0 "[ ]" 1
47 1 6 DA H2'' 1 7 DT H6 2.200 . 2.650 2.714 2.714 2.714 0.064 1 0 "[ ]" 1
48 1 7 DT H2'' 1 8 DA H8 2.100 . 2.550 2.320 2.320 2.320 . 0 0 "[ ]" 1
49 1 8 DA H2'' 1 9 DC H6 2.100 . 2.550 2.061 2.061 2.061 . 0 0 "[ ]" 1
50 1 9 DC H2'' 1 10 DC H6 2.100 . 2.550 2.565 2.565 2.565 0.015 1 0 "[ ]" 1
51 1 10 DC H2'' 1 11 DA H8 2.200 . 2.650 2.398 2.398 2.398 . 0 0 "[ ]" 1
52 1 11 DA H2'' 1 12 DC H6 2.100 . 2.550 2.549 2.549 2.549 . 0 0 "[ ]" 1
53 2 1 DG H8 2 2 DT H6 3.900 3.300 4.700 4.802 4.802 4.802 0.102 1 0 "[ ]" 1
54 2 2 DT H6 2 3 DG H8 4.700 3.700 5.200 4.148 4.148 4.148 . 0 0 "[ ]" 1
55 2 5 DT H6 2 6 DA H8 4.700 3.700 5.200 5.047 5.047 5.047 . 0 0 "[ ]" 1
56 2 6 DA H8 2 7 DT H6 4.000 3.200 4.800 4.871 4.871 4.871 0.071 1 0 "[ ]" 1
57 2 8 DA H8 2 9 DC H6 3.900 3.100 4.700 4.603 4.603 4.603 . 0 0 "[ ]" 1
58 2 8 DA H8 2 9 DC H5 3.900 3.100 4.700 3.718 3.718 3.718 . 0 0 "[ ]" 1
59 2 9 DC H6 2 10 DC H6 3.700 2.900 4.500 4.610 4.610 4.610 0.110 1 0 "[ ]" 1
60 2 9 DC H6 2 10 DC H5 3.800 3.000 4.600 3.473 3.473 3.473 . 0 0 "[ ]" 1
61 2 11 DA H8 2 12 DC H6 3.400 2.900 4.400 4.431 4.431 4.431 0.031 1 0 "[ ]" 1
62 2 11 DA H8 2 12 DC H5 3.800 3.300 4.800 3.440 3.440 3.440 . 0 0 "[ ]" 1
63 2 1 DG H1' 2 1 DG H8 3.200 2.700 3.800 3.827 3.827 3.827 0.027 1 0 "[ ]" 1
64 2 1 DG H1' 2 2 DT H6 3.400 2.700 4.100 2.834 2.834 2.834 . 0 0 "[ ]" 1
65 2 2 DT H1' 2 2 DT H6 3.200 2.700 3.800 3.806 3.806 3.806 0.006 1 0 "[ ]" 1
66 2 2 DT H1' 2 3 DG H8 3.700 3.000 4.400 3.362 3.362 3.362 . 0 0 "[ ]" 1
67 2 3 DG H1' 2 3 DG H8 3.500 2.800 4.200 3.935 3.935 3.935 . 0 0 "[ ]" 1
68 2 4 DG H1' 2 5 DT H6 3.700 3.000 4.400 4.463 4.463 4.463 0.063 1 0 "[ ]" 1
69 2 5 DT H1' 2 5 DT H6 3.700 3.000 4.400 3.751 3.751 3.751 . 0 0 "[ ]" 1
70 2 5 DT H1' 2 6 DA H8 3.300 2.600 4.000 3.929 3.929 3.929 . 0 0 "[ ]" 1
71 2 6 DA H1' 2 6 DA H8 3.700 3.000 4.400 3.841 3.841 3.841 . 0 0 "[ ]" 1
72 2 6 DA H1' 2 7 DT H6 3.800 3.100 4.500 3.097 3.097 3.097 0.003 1 0 "[ ]" 1
73 2 7 DT H1' 2 7 DT H6 3.800 3.000 4.600 3.749 3.749 3.749 . 0 0 "[ ]" 1
74 2 7 DT H1' 2 8 DA H8 3.700 2.900 4.500 3.044 3.044 3.044 . 0 0 "[ ]" 1
75 2 8 DA H1' 2 8 DA H8 3.700 2.900 4.500 3.875 3.875 3.875 . 0 0 "[ ]" 1
76 2 8 DA H1' 2 9 DC H6 3.700 2.900 4.500 3.661 3.661 3.661 . 0 0 "[ ]" 1
77 2 9 DC H1' 2 9 DC H6 3.700 2.900 4.500 3.706 3.706 3.706 . 0 0 "[ ]" 1
78 2 9 DC H1' 2 10 DC H6 3.300 2.700 3.900 2.710 2.710 2.710 . 0 0 "[ ]" 1
79 2 10 DC H1' 2 10 DC H6 3.300 2.700 3.900 3.796 3.796 3.796 . 0 0 "[ ]" 1
80 2 10 DC H1' 2 11 DA H8 3.700 2.900 4.500 3.799 3.799 3.799 . 0 0 "[ ]" 1
81 2 11 DA H1' 2 11 DA H8 3.400 2.700 4.100 3.872 3.872 3.872 . 0 0 "[ ]" 1
82 2 11 DA H1' 2 12 DC H6 3.300 2.600 4.000 2.817 2.817 2.817 . 0 0 "[ ]" 1
83 2 12 DC H1' 2 12 DC H6 3.400 2.700 4.100 3.778 3.778 3.778 . 0 0 "[ ]" 1
84 2 1 DG H2' 2 1 DG H8 1.900 . 2.350 2.128 2.128 2.128 . 0 0 "[ ]" 1
85 2 2 DT H2' 2 2 DT H6 2.000 . 2.450 2.033 2.033 2.033 . 0 0 "[ ]" 1
86 2 3 DG H2' 2 3 DG H8 2.100 . 2.550 2.388 2.388 2.388 . 0 0 "[ ]" 1
87 2 5 DT H2' 2 5 DT H6 2.000 . 2.450 2.074 2.074 2.074 . 0 0 "[ ]" 1
88 2 6 DA H2' 2 6 DA H8 2.100 . 2.550 2.071 2.071 2.071 . 0 0 "[ ]" 1
89 2 7 DT H2' 2 7 DT H6 2.000 . 2.450 1.968 1.968 1.968 . 0 0 "[ ]" 1
90 2 8 DA H2' 2 8 DA H8 2.100 . 2.550 1.985 1.985 1.985 . 0 0 "[ ]" 1
91 2 9 DC H2' 2 9 DC H6 2.100 . 2.550 2.042 2.042 2.042 . 0 0 "[ ]" 1
92 2 10 DC H2' 2 10 DC H6 2.100 . 2.550 2.460 2.460 2.460 . 0 0 "[ ]" 1
93 2 11 DA H2' 2 11 DA H8 1.800 . 2.250 2.196 2.196 2.196 . 0 0 "[ ]" 1
94 2 12 DC H2' 2 12 DC H6 2.100 . 2.550 2.231 2.231 2.231 . 0 0 "[ ]" 1
95 2 1 DG H2'' 2 2 DT H6 2.200 . 2.650 2.423 2.423 2.423 . 0 0 "[ ]" 1
96 2 2 DT H2'' 2 3 DG H8 2.200 . 2.650 2.210 2.210 2.210 . 0 0 "[ ]" 1
97 2 4 DG H2'' 2 5 DT H6 2.300 . 2.750 3.061 3.061 3.061 0.311 1 0 "[ ]" 1
98 2 5 DT H2'' 2 6 DA H8 2.100 . 2.550 2.086 2.086 2.086 . 0 0 "[ ]" 1
99 2 6 DA H2'' 2 7 DT H6 2.200 . 2.650 2.715 2.715 2.715 0.065 1 0 "[ ]" 1
100 2 7 DT H2'' 2 8 DA H8 2.100 . 2.550 2.319 2.319 2.319 . 0 0 "[ ]" 1
101 2 8 DA H2'' 2 9 DC H6 2.100 . 2.550 2.062 2.062 2.062 . 0 0 "[ ]" 1
102 2 9 DC H2'' 2 10 DC H6 2.100 . 2.550 2.565 2.565 2.565 0.015 1 0 "[ ]" 1
103 2 10 DC H2'' 2 11 DA H8 2.200 . 2.650 2.397 2.397 2.397 . 0 0 "[ ]" 1
104 2 11 DA H2'' 2 12 DC H6 2.100 . 2.550 2.549 2.549 2.549 . 0 0 "[ ]" 1
105 1 3 DG H8 1 4 DG H8 4.000 3.000 5.000 4.691 4.691 4.691 . 0 0 "[ ]" 1
106 1 4 DG H1' 1 4 DG H8 4.000 3.000 5.000 3.997 3.997 3.997 . 0 0 "[ ]" 1
107 1 3 DG H1' 1 4 DG H8 4.000 3.000 5.000 3.849 3.849 3.849 . 0 0 "[ ]" 1
108 1 3 DG H2' 1 4 DG H8 4.000 3.000 5.000 4.578 4.578 4.578 . 0 0 "[ ]" 1
109 1 3 DG H2'' 1 4 DG H8 4.000 3.000 5.000 3.183 3.183 3.183 . 0 0 "[ ]" 1
110 1 4 DG H2' 1 4 DG H8 5.500 4.500 6.500 4.252 4.252 4.252 0.248 1 0 "[ ]" 1
111 1 4 DG H2'' 1 4 DG H8 5.500 4.500 6.500 4.994 4.994 4.994 . 0 0 "[ ]" 1
112 1 4 DG H3' 1 4 DG H8 4.000 3.000 5.000 3.461 3.461 3.461 . 0 0 "[ ]" 1
113 2 3 DG H8 2 4 DG H8 4.000 3.000 5.000 4.691 4.691 4.691 . 0 0 "[ ]" 1
114 2 4 DG H1' 2 4 DG H8 4.000 3.000 5.000 3.997 3.997 3.997 . 0 0 "[ ]" 1
115 2 3 DG H1' 2 4 DG H8 4.000 3.000 5.000 3.848 3.848 3.848 . 0 0 "[ ]" 1
116 2 3 DG H2' 2 4 DG H8 4.000 3.000 5.000 4.578 4.578 4.578 . 0 0 "[ ]" 1
117 2 3 DG H2'' 2 4 DG H8 4.000 3.000 5.000 3.183 3.183 3.183 . 0 0 "[ ]" 1
118 2 4 DG H2' 2 4 DG H8 5.500 4.500 6.500 4.250 4.250 4.250 0.250 1 0 "[ ]" 1
119 2 4 DG H2'' 2 4 DG H8 5.500 4.500 6.500 4.993 4.993 4.993 . 0 0 "[ ]" 1
120 2 4 DG H3' 2 4 DG H8 4.000 3.000 5.000 3.460 3.460 3.460 . 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 16
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 8.911
_Distance_constraint_stats_list.Viol_max 2.915
_Distance_constraint_stats_list.Viol_rms 0.9512
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5569
_Distance_constraint_stats_list.Viol_average_violations_only 0.7426
_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 4 DG 2.915 2.915 1 1 [+]
1 5 DT 0.819 0.433 1 0 "[ ]"
1 7 DT 0.726 0.487 1 0 "[ ]"
2 4 DG 2.901 2.901 1 1 [+]
2 5 DT 0.799 0.415 1 0 "[ ]"
2 7 DT 0.751 0.505 1 1 [+]
3 1 DAJ 4.460 2.915 1 1 [+]
4 1 DAJ 4.451 2.901 1 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 5 DT H3 3 1 DAJ H11 4.000 3.000 5.000 3.824 3.824 3.824 . 0 0 "[ ]" 2
2 1 5 DT H3 3 1 DAJ H12 4.000 3.000 5.000 5.065 5.065 5.065 0.065 1 0 "[ ]" 2
3 1 7 DT H3 3 1 DAJ H11 4.500 3.500 5.500 5.739 5.739 5.739 0.239 1 0 "[ ]" 2
4 1 7 DT H3 3 1 DAJ H12 4.500 3.500 5.500 5.987 5.987 5.987 0.487 1 0 "[ ]" 2
5 1 5 DT H3 3 1 DAJ H2 4.000 3.000 5.000 5.321 5.321 5.321 0.321 1 0 "[ ]" 2
6 2 7 DT H3 3 1 DAJ H2 4.500 3.500 5.500 5.022 5.022 5.022 . 0 0 "[ ]" 2
7 1 5 DT H6 3 1 DAJ H2 4.000 3.000 5.000 5.433 5.433 5.433 0.433 1 0 "[ ]" 2
8 1 4 DG H8 3 1 DAJ HN3 4.000 3.000 5.000 7.915 7.915 7.915 2.915 1 1 [+] 2
9 2 5 DT H3 4 1 DAJ H11 4.000 3.000 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 2
10 2 5 DT H3 4 1 DAJ H12 4.000 3.000 5.000 5.080 5.080 5.080 0.080 1 0 "[ ]" 2
11 2 7 DT H3 4 1 DAJ H11 4.500 3.500 5.500 5.747 5.747 5.747 0.247 1 0 "[ ]" 2
12 2 7 DT H3 4 1 DAJ H12 4.500 3.500 5.500 6.005 6.005 6.005 0.505 1 1 [+] 2
13 2 5 DT H3 4 1 DAJ H2 4.000 3.000 5.000 5.304 5.304 5.304 0.304 1 0 "[ ]" 2
14 1 7 DT H3 4 1 DAJ H2 4.500 3.500 5.500 5.017 5.017 5.017 . 0 0 "[ ]" 2
15 2 5 DT H6 4 1 DAJ H2 4.000 3.000 5.000 5.415 5.415 5.415 0.415 1 0 "[ ]" 2
16 2 4 DG H8 4 1 DAJ HN3 4.000 3.000 5.000 7.901 7.901 7.901 2.901 1 1 [+] 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 30
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 0.302
_Distance_constraint_stats_list.Viol_max 0.034
_Distance_constraint_stats_list.Viol_rms 0.0107
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0101
_Distance_constraint_stats_list.Viol_average_violations_only 0.0137
_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 DG 0.007 0.007 1 0 "[ ]"
1 2 DT 0.036 0.026 1 0 "[ ]"
1 3 DG 0.022 0.013 1 0 "[ ]"
1 4 DG 0.051 0.034 1 0 "[ ]"
1 5 DT 0.000 0.000 . 0 "[ ]"
1 6 DA 0.037 0.025 1 0 "[ ]"
1 7 DT 0.035 0.023 1 0 "[ ]"
1 8 DA 0.000 0.000 . 0 "[ ]"
1 9 DC 0.047 0.032 1 0 "[ ]"
1 10 DC 0.018 0.011 1 0 "[ ]"
1 11 DA 0.042 0.028 1 0 "[ ]"
1 12 DC 0.006 0.005 1 0 "[ ]"
2 1 DG 0.006 0.005 1 0 "[ ]"
2 2 DT 0.042 0.028 1 0 "[ ]"
2 3 DG 0.018 0.011 1 0 "[ ]"
2 4 DG 0.047 0.032 1 0 "[ ]"
2 5 DT 0.000 0.000 . 0 "[ ]"
2 6 DA 0.035 0.023 1 0 "[ ]"
2 7 DT 0.037 0.025 1 0 "[ ]"
2 8 DA 0.000 0.000 . 0 "[ ]"
2 9 DC 0.051 0.034 1 0 "[ ]"
2 10 DC 0.022 0.013 1 0 "[ ]"
2 11 DA 0.036 0.026 1 0 "[ ]"
2 12 DC 0.007 0.007 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 DG H21 2 12 DC O2 1.900 . 2.000 1.749 1.749 1.749 0.001 1 0 "[ ]" 3
2 1 1 DG H1 2 12 DC N3 2.000 . 2.100 2.034 2.034 2.034 . 0 0 "[ ]" 3
3 1 1 DG O6 2 12 DC H41 2.000 . 2.100 2.107 2.107 2.107 0.007 1 0 "[ ]" 3
4 1 3 DG H21 2 10 DC O2 1.900 . 2.000 1.737 1.737 1.737 0.013 1 0 "[ ]" 3
5 1 3 DG H1 2 10 DC N3 2.000 . 2.100 1.846 1.846 1.846 0.004 1 0 "[ ]" 3
6 1 3 DG O6 2 10 DC H41 2.000 . 2.100 1.845 1.845 1.845 0.005 1 0 "[ ]" 3
7 1 4 DG H21 2 9 DC O2 1.900 . 2.000 1.733 1.733 1.733 0.017 1 0 "[ ]" 3
8 1 4 DG H1 2 9 DC N3 2.000 . 2.100 1.890 1.890 1.890 . 0 0 "[ ]" 3
9 1 4 DG O6 2 9 DC H41 2.000 . 2.100 1.816 1.816 1.816 0.034 1 0 "[ ]" 3
10 1 2 DT O4 2 11 DA H61 2.000 . 2.300 1.840 1.840 1.840 0.010 1 0 "[ ]" 3
11 1 2 DT H3 2 11 DA N1 1.900 . 2.200 1.724 1.724 1.724 0.026 1 0 "[ ]" 3
12 1 5 DT O4 2 8 DA H61 2.000 . 2.300 2.188 2.188 2.188 . 0 0 "[ ]" 3
13 1 5 DT H3 2 8 DA N1 1.900 . 2.200 1.789 1.789 1.789 . 0 0 "[ ]" 3
14 1 6 DA H61 2 7 DT O4 2.000 . 2.200 1.825 1.825 1.825 0.025 1 0 "[ ]" 3
15 1 6 DA N1 2 7 DT H3 1.900 . 2.100 1.738 1.738 1.738 0.012 1 0 "[ ]" 3
16 1 12 DC O2 2 1 DG H21 1.900 . 2.000 1.745 1.745 1.745 0.005 1 0 "[ ]" 3
17 1 12 DC N3 2 1 DG H1 2.000 . 2.100 2.029 2.029 2.029 . 0 0 "[ ]" 3
18 1 12 DC H41 2 1 DG O6 2.000 . 2.100 2.101 2.101 2.101 0.001 1 0 "[ ]" 3
19 1 10 DC O2 2 3 DG H21 1.900 . 2.000 1.739 1.739 1.739 0.011 1 0 "[ ]" 3
20 1 10 DC N3 2 3 DG H1 2.000 . 2.100 1.846 1.846 1.846 0.004 1 0 "[ ]" 3
21 1 10 DC H41 2 3 DG O6 2.000 . 2.100 1.846 1.846 1.846 0.004 1 0 "[ ]" 3
22 1 9 DC O2 2 4 DG H21 1.900 . 2.000 1.735 1.735 1.735 0.015 1 0 "[ ]" 3
23 1 9 DC N3 2 4 DG H1 2.000 . 2.100 1.891 1.891 1.891 . 0 0 "[ ]" 3
24 1 9 DC H41 2 4 DG O6 2.000 . 2.100 1.818 1.818 1.818 0.032 1 0 "[ ]" 3
25 1 11 DA H61 2 2 DT O4 2.000 . 2.300 1.836 1.836 1.836 0.014 1 0 "[ ]" 3
26 1 11 DA N1 2 2 DT H3 1.900 . 2.200 1.722 1.722 1.722 0.028 1 0 "[ ]" 3
27 1 8 DA H61 2 5 DT O4 2.000 . 2.300 2.190 2.190 2.190 . 0 0 "[ ]" 3
28 1 8 DA N1 2 5 DT H3 1.900 . 2.200 1.791 1.791 1.791 . 0 0 "[ ]" 3
29 1 7 DT O4 2 6 DA H61 2.000 . 2.200 1.827 1.827 1.827 0.023 1 0 "[ ]" 3
30 1 7 DT H3 2 6 DA N1 1.900 . 2.100 1.738 1.738 1.738 0.012 1 0 "[ ]" 3
stop_
save_
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