NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377118 |
1g22   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1g22
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 192
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 5.708
_Distance_constraint_stats_list.Viol_max 2.124
_Distance_constraint_stats_list.Viol_rms 0.1584
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0297
_Distance_constraint_stats_list.Viol_average_violations_only 0.1142
_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 MCY 0.215 0.114 1 0 "[ ]"
1 2 DC 0.402 0.149 1 0 "[ ]"
1 3 DA 0.131 0.065 1 0 "[ ]"
1 4 DT 0.415 0.200 1 0 "[ ]"
1 5 DT 0.153 0.087 1 0 "[ ]"
1 6 DC 0.200 0.103 1 0 "[ ]"
1 7 DC 0.344 0.149 1 0 "[ ]"
1 8 DA 0.196 0.100 1 0 "[ ]"
1 9 DU 0.116 0.102 1 0 "[ ]"
1 10 DT 0.393 0.227 1 0 "[ ]"
1 11 DC 0.403 0.128 1 0 "[ ]"
1 12 DC 0.077 0.030 1 0 "[ ]"
1 13 DU 2.915 2.124 1 1 [+]
1 14 DT 2.383 2.124 1 1 [+]
1 15 DT 0.237 0.141 1 0 "[ ]"
1 16 DC 0.329 0.237 1 0 "[ ]"
1 17 DC 0.218 0.045 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 3 DA H2 1 13 DU H3 2.900 . 3.400 2.738 2.738 2.738 . 0 0 "[ ]" 1
2 1 3 DA H62 1 13 DU H3 3.700 2.300 4.200 4.265 4.265 4.265 0.065 1 0 "[ ]" 1
3 1 1 MCY H1' 1 7 DC H1' 1.900 . 6.900 3.872 3.872 3.872 . 0 0 "[ ]" 1
4 1 2 DC H1' 1 7 DC H1' 3.700 2.300 3.700 2.397 2.397 2.397 . 0 0 "[ ]" 1
5 1 2 DC H1' 1 6 DC H1' 2.250 2.250 7.250 4.051 4.051 4.051 . 0 0 "[ ]" 1
6 1 3 DA H1' 1 6 DC H1' 2.100 2.100 7.100 3.064 3.064 3.064 . 0 0 "[ ]" 1
7 1 11 DC H1' 1 17 DC H1' 2.700 . 2.700 2.730 2.730 2.730 0.030 1 0 "[ ]" 1
8 1 12 DC H1' 1 17 DC H1' 2.700 . 2.700 2.730 2.730 2.730 0.030 1 0 "[ ]" 1
9 1 12 DC H1' 1 16 DC H1' 1.600 . 6.600 3.554 3.554 3.554 . 0 0 "[ ]" 1
10 1 13 DU H1' 1 16 DC H1' 1.800 . 6.800 5.404 5.404 5.404 . 0 0 "[ ]" 1
11 1 11 DC H2' 1 17 DC H1' 3.700 2.300 3.700 3.483 3.483 3.483 . 0 0 "[ ]" 1
12 1 11 DC H1' 1 17 DC H2' 3.700 2.300 3.700 2.644 2.644 2.644 . 0 0 "[ ]" 1
13 1 1 MCY H1' 1 7 DC H2' 3.700 2.300 3.700 3.385 3.385 3.385 . 0 0 "[ ]" 1
14 1 1 MCY H1' 1 7 DC H2'' 3.700 2.300 3.700 2.613 2.613 2.613 . 0 0 "[ ]" 1
15 1 1 MCY H2' 1 7 DC H1' 3.700 2.300 3.700 3.645 3.645 3.645 . 0 0 "[ ]" 1
16 1 1 MCY H2'' 1 7 DC H1' 3.700 2.300 3.700 2.546 2.546 2.546 . 0 0 "[ ]" 1
17 1 2 DC H1' 1 6 DC H2' 3.700 2.300 3.700 3.468 3.468 3.468 . 0 0 "[ ]" 1
18 1 2 DC H1' 1 6 DC H2'' 3.700 2.300 3.700 3.130 3.130 3.130 . 0 0 "[ ]" 1
19 1 2 DC H2' 1 6 DC H1' 3.700 2.300 3.700 3.391 3.391 3.391 . 0 0 "[ ]" 1
20 1 12 DC H2' 1 16 DC H1' 3.700 2.300 3.700 3.461 3.461 3.461 . 0 0 "[ ]" 1
21 1 12 DC H1' 1 16 DC H2'' 3.700 2.300 3.700 2.934 2.934 2.934 . 0 0 "[ ]" 1
22 1 12 DC H4' 1 17 DC H1' 3.700 2.300 3.700 3.724 3.724 3.724 0.024 1 0 "[ ]" 1
23 1 12 DC H1' 1 17 DC H4' 2.700 . 3.200 3.193 3.193 3.193 . 0 0 "[ ]" 1
24 1 2 DC H1' 1 7 DC H4' 2.700 . 3.200 3.329 3.329 3.329 0.129 1 0 "[ ]" 1
25 1 2 DC H4' 1 7 DC H1' 2.700 . 2.700 2.849 2.849 2.849 0.149 1 0 "[ ]" 1
26 1 1 MCY H1' 1 8 DA H4' 3.700 2.300 3.700 2.379 2.379 2.379 . 0 0 "[ ]" 1
27 1 2 DC H1' 1 7 DC H6 4.700 3.200 4.700 4.036 4.036 4.036 . 0 0 "[ ]" 1
28 1 1 MCY C5A 1 17 DC H5 3.700 2.300 3.700 3.739 3.739 3.739 0.039 1 0 "[ ]" 1
29 1 2 DC H5 1 16 DC H5 4.200 4.200 14.200 4.184 4.184 4.184 0.016 1 0 "[ ]" 1
30 1 7 DC H5 1 11 DC H5 4.200 4.200 14.200 4.186 4.186 4.186 0.014 1 0 "[ ]" 1
31 1 6 DC H2' 1 7 DC H6 4.200 4.200 14.200 4.445 4.445 4.445 . 0 0 "[ ]" 1
32 1 6 DC H2'' 1 7 DC H6 4.200 4.200 14.200 5.276 5.276 5.276 . 0 0 "[ ]" 1
33 1 10 DT H4' 1 11 DC H6 4.700 3.200 4.700 3.720 3.720 3.720 . 0 0 "[ ]" 1
34 1 10 DT H6 1 11 DC H5 4.700 3.200 4.700 3.609 3.609 3.609 . 0 0 "[ ]" 1
35 1 10 DT H1' 1 11 DC H6 4.700 3.200 4.700 3.431 3.431 3.431 . 0 0 "[ ]" 1
36 1 7 DC H5 1 8 DA H2 4.700 3.200 4.700 3.232 3.232 3.232 . 0 0 "[ ]" 1
37 1 7 DC H3' 1 8 DA H8 4.700 3.200 4.700 3.617 3.617 3.617 . 0 0 "[ ]" 1
38 1 7 DC H2' 1 8 DA H8 4.200 4.200 14.200 4.172 4.172 4.172 0.028 1 0 "[ ]" 1
39 1 8 DA H2 1 11 DC H5 3.700 2.300 3.700 2.384 2.384 2.384 . 0 0 "[ ]" 1
40 1 8 DA H1' 1 11 DC H42 3.700 . 3.700 2.507 2.507 2.507 . 0 0 "[ ]" 1
41 1 8 DA H1' 1 11 DC H41 2.700 2.700 22.700 2.929 2.929 2.929 . 0 0 "[ ]" 1
42 1 2 DC H2'' 1 3 DA H4' 4.200 4.200 14.200 4.254 4.254 4.254 . 0 0 "[ ]" 1
43 1 3 DA H4' 1 6 DC H1' 3.700 . 3.700 3.501 3.501 3.501 . 0 0 "[ ]" 1
44 1 3 DA H1' 1 6 DC H4' 2.700 2.700 7.700 3.181 3.181 3.181 . 0 0 "[ ]" 1
45 1 3 DA H2 1 6 DC H5'' 4.000 4.000 14.000 4.443 4.443 4.443 . 0 0 "[ ]" 1
46 1 3 DA H2 1 6 DC H5 3.700 . 4.200 3.458 3.458 3.458 . 0 0 "[ ]" 1
47 1 3 DA H8 1 6 DC H1' 4.700 3.200 4.700 4.400 4.400 4.400 . 0 0 "[ ]" 1
48 1 3 DA H4' 1 6 DC H4' 3.700 . 3.700 2.983 2.983 2.983 . 0 0 "[ ]" 1
49 1 1 MCY H2'' 1 17 DC H41 2.700 2.700 22.700 4.097 4.097 4.097 . 0 0 "[ ]" 1
50 1 1 MCY H2' 1 17 DC H41 3.300 . 3.300 3.308 3.308 3.308 0.008 1 0 "[ ]" 1
51 1 7 DC H2'' 1 11 DC H41 2.700 2.700 22.700 4.275 4.275 4.275 . 0 0 "[ ]" 1
52 1 7 DC H2' 1 11 DC H41 3.700 . 3.700 3.334 3.334 3.334 . 0 0 "[ ]" 1
53 1 7 DC H41 1 11 DC H2'' 2.700 2.700 22.700 4.072 4.072 4.072 . 0 0 "[ ]" 1
54 1 7 DC H41 1 11 DC H2' 3.700 . 3.700 3.370 3.370 3.370 . 0 0 "[ ]" 1
55 1 2 DC H41 1 16 DC H2'' 2.700 2.700 22.700 3.671 3.671 3.671 . 0 0 "[ ]" 1
56 1 2 DC H41 1 16 DC H2' 3.700 . 3.700 3.074 3.074 3.074 . 0 0 "[ ]" 1
57 1 2 DC H2'' 1 16 DC H41 2.700 2.700 22.700 4.282 4.282 4.282 . 0 0 "[ ]" 1
58 1 2 DC H2' 1 16 DC H41 3.300 . 3.300 3.112 3.112 3.112 . 0 0 "[ ]" 1
59 1 6 DC H2'' 1 12 DC H41 2.700 2.700 22.700 4.781 4.781 4.781 . 0 0 "[ ]" 1
60 1 6 DC H2' 1 12 DC H41 3.700 . 3.700 3.548 3.548 3.548 . 0 0 "[ ]" 1
61 1 6 DC H41 1 12 DC H2'' 2.700 2.700 22.700 4.481 4.481 4.481 . 0 0 "[ ]" 1
62 1 6 DC H41 1 12 DC H2' 3.700 . 3.700 3.335 3.335 3.335 . 0 0 "[ ]" 1
63 1 8 DA H1' 1 9 DU H4' 4.700 3.200 4.700 4.098 4.098 4.098 . 0 0 "[ ]" 1
64 1 8 DA H2'' 1 9 DU H1' 4.700 4.700 14.700 4.686 4.686 4.686 0.014 1 0 "[ ]" 1
65 1 8 DA H4' 1 9 DU H3' 4.700 3.200 4.700 4.626 4.626 4.626 . 0 0 "[ ]" 1
66 1 8 DA H3' 1 9 DU H4' 4.700 3.200 4.700 4.095 4.095 4.095 . 0 0 "[ ]" 1
67 1 8 DA H4' 1 9 DU H2' 4.200 4.200 14.200 6.773 6.773 6.773 . 0 0 "[ ]" 1
68 1 9 DU H1' 1 10 DT H6 4.700 3.200 4.700 4.648 4.648 4.648 . 0 0 "[ ]" 1
69 1 9 DU H2' 1 10 DT H6 4.700 3.200 4.700 3.888 3.888 3.888 . 0 0 "[ ]" 1
70 1 9 DU H6 1 10 DT H3' 4.700 3.200 5.200 3.437 3.437 3.437 . 0 0 "[ ]" 1
71 1 3 DA H2'' 1 4 DT H2' 4.200 4.200 14.200 4.171 4.171 4.171 0.029 1 0 "[ ]" 1
72 1 3 DA H2'' 1 4 DT H4' 4.700 3.200 4.700 4.145 4.145 4.145 . 0 0 "[ ]" 1
73 1 3 DA H2 1 4 DT H1' 4.700 3.200 4.700 3.908 3.908 3.908 . 0 0 "[ ]" 1
74 1 3 DA H8 1 4 DT H1' 4.200 4.200 14.200 6.980 6.980 6.980 . 0 0 "[ ]" 1
75 1 3 DA H2' 1 4 DT H6 3.200 3.200 23.200 3.163 3.163 3.163 0.037 1 0 "[ ]" 1
76 1 3 DA H2'' 1 4 DT H6 2.700 . 2.700 2.523 2.523 2.523 . 0 0 "[ ]" 1
77 1 3 DA H1' 1 4 DT H6 4.700 3.200 4.700 3.899 3.899 3.899 . 0 0 "[ ]" 1
78 1 3 DA H62 1 4 DT H3 3.700 2.300 4.200 3.832 3.832 3.832 . 0 0 "[ ]" 1
79 1 3 DA H2 1 4 DT H3 3.700 2.300 4.200 4.107 4.107 4.107 . 0 0 "[ ]" 1
80 1 4 DT H4' 1 5 DT H4' 2.700 . 2.700 2.762 2.762 2.762 0.062 1 0 "[ ]" 1
81 1 4 DT H2'' 1 5 DT H6 5.000 5.000 15.000 7.312 7.312 7.312 . 0 0 "[ ]" 1
82 1 4 DT H1' 1 5 DT H1' 5.000 5.000 15.000 6.504 6.504 6.504 . 0 0 "[ ]" 1
83 1 4 DT H5' 1 5 DT H4' 5.000 5.000 15.000 5.191 5.191 5.191 . 0 0 "[ ]" 1
84 1 4 DT H5'' 1 5 DT H4' 5.000 5.000 15.000 4.913 4.913 4.913 0.087 1 0 "[ ]" 1
85 1 13 DU H1' 1 14 DT H6 3.800 3.800 8.800 3.964 3.964 3.964 . 0 0 "[ ]" 1
86 1 13 DU H2'' 1 14 DT H4' 3.700 . 4.200 3.891 3.891 3.891 . 0 0 "[ ]" 1
87 1 13 DU H2' 1 14 DT H6 3.100 3.100 13.100 3.040 3.040 3.040 0.060 1 0 "[ ]" 1
88 1 13 DU H2'' 1 14 DT H6 3.700 2.300 3.700 2.232 2.232 2.232 0.068 1 0 "[ ]" 1
89 1 13 DU H2'' 1 15 DT H1' 2.500 2.500 7.500 4.323 4.323 4.323 . 0 0 "[ ]" 1
90 1 13 DU H1' 1 15 DT H2'' 3.700 2.300 3.700 3.775 3.775 3.775 0.075 1 0 "[ ]" 1
91 1 13 DU H1' 1 15 DT H4' 3.700 2.300 3.700 3.701 3.701 3.701 0.001 1 0 "[ ]" 1
92 1 13 DU H4' 1 15 DT H4' 2.700 . 3.200 3.212 3.212 3.212 0.012 1 0 "[ ]" 1
93 1 13 DU H2'' 1 15 DT H4' 4.200 4.200 14.200 4.059 4.059 4.059 0.141 1 0 "[ ]" 1
94 1 14 DT H1' 1 15 DT H4' 4.700 4.700 14.700 5.409 5.409 5.409 . 0 0 "[ ]" 1
95 1 14 DT H1' 1 15 DT H1' 4.200 4.200 14.200 4.532 4.532 4.532 . 0 0 "[ ]" 1
96 1 14 DT H1' 1 15 DT H6 4.200 4.200 14.200 5.071 5.071 5.071 . 0 0 "[ ]" 1
97 1 14 DT H4' 1 15 DT H4' 2.700 . 3.200 2.482 2.482 2.482 . 0 0 "[ ]" 1
98 1 14 DT H4' 1 15 DT H1' 3.700 2.300 4.200 3.633 3.633 3.633 . 0 0 "[ ]" 1
99 1 1 MCY H1' 1 1 MCY H6 3.810 2.810 3.810 3.739 3.739 3.739 . 0 0 "[ ]" 1
100 1 1 MCY H2' 1 1 MCY H6 2.700 . 2.700 2.421 2.421 2.421 . 0 0 "[ ]" 1
101 1 1 MCY H2'' 1 1 MCY H6 3.400 3.400 13.400 3.920 3.920 3.920 . 0 0 "[ ]" 1
102 1 1 MCY H3' 1 1 MCY H6 3.700 2.300 3.700 3.166 3.166 3.166 . 0 0 "[ ]" 1
103 1 1 MCY H4' 1 1 MCY H6 2.840 2.840 12.840 4.469 4.469 4.469 . 0 0 "[ ]" 1
104 1 1 MCY H1' 1 1 MCY H4' 3.080 2.280 3.080 3.194 3.194 3.194 0.114 1 0 "[ ]" 1
105 1 2 DC H1' 1 2 DC H6 4.370 3.230 4.370 3.722 3.722 3.722 . 0 0 "[ ]" 1
106 1 2 DC H2' 1 2 DC H6 2.700 . 2.700 2.518 2.518 2.518 . 0 0 "[ ]" 1
107 1 2 DC H2'' 1 2 DC H6 2.840 2.840 22.840 3.938 3.938 3.938 . 0 0 "[ ]" 1
108 1 2 DC H3' 1 2 DC H6 2.700 . 2.700 2.791 2.791 2.791 0.091 1 0 "[ ]" 1
109 1 2 DC H4' 1 2 DC H6 3.000 3.000 23.000 4.275 4.275 4.275 . 0 0 "[ ]" 1
110 1 2 DC H1' 1 2 DC H4' 3.290 2.190 3.290 3.306 3.306 3.306 0.016 1 0 "[ ]" 1
111 1 6 DC H1' 1 6 DC H6 4.700 3.200 4.700 3.727 3.727 3.727 . 0 0 "[ ]" 1
112 1 6 DC H2' 1 6 DC H6 2.700 2.700 22.700 2.666 2.666 2.666 0.034 1 0 "[ ]" 1
113 1 6 DC H3' 1 6 DC H6 2.700 . 2.700 2.763 2.763 2.763 0.063 1 0 "[ ]" 1
114 1 6 DC H1' 1 6 DC H4' 3.190 2.130 3.190 3.293 3.293 3.293 0.103 1 0 "[ ]" 1
115 1 7 DC H1' 1 7 DC H6 4.400 3.600 4.400 3.724 3.724 3.724 . 0 0 "[ ]" 1
116 1 7 DC H2' 1 7 DC H6 2.700 . 2.700 2.633 2.633 2.633 . 0 0 "[ ]" 1
117 1 7 DC H3' 1 7 DC H6 3.700 2.300 3.700 3.257 3.257 3.257 . 0 0 "[ ]" 1
118 1 7 DC H4' 1 7 DC H6 4.700 3.200 4.700 4.322 4.322 4.322 . 0 0 "[ ]" 1
119 1 7 DC H1' 1 7 DC H4' 3.240 2.400 3.240 3.264 3.264 3.264 0.024 1 0 "[ ]" 1
120 1 11 DC H1' 1 11 DC H6 3.990 2.950 3.990 3.720 3.720 3.720 . 0 0 "[ ]" 1
121 1 11 DC H2' 1 11 DC H6 2.130 2.130 12.130 2.094 2.094 2.094 0.036 1 0 "[ ]" 1
122 1 11 DC H3' 1 11 DC H6 2.700 . 2.700 2.773 2.773 2.773 0.073 1 0 "[ ]" 1
123 1 11 DC H1' 1 11 DC H4' 3.070 2.050 3.070 3.198 3.198 3.198 0.128 1 0 "[ ]" 1
124 1 12 DC H1' 1 12 DC H6 4.300 3.400 4.300 3.728 3.728 3.728 . 0 0 "[ ]" 1
125 1 12 DC H2' 1 12 DC H6 2.700 . 2.700 2.676 2.676 2.676 . 0 0 "[ ]" 1
126 1 12 DC H2'' 1 12 DC H6 2.500 2.500 22.500 4.013 4.013 4.013 . 0 0 "[ ]" 1
127 1 12 DC H3' 1 12 DC H6 2.700 . 2.700 2.722 2.722 2.722 0.022 1 0 "[ ]" 1
128 1 12 DC H4' 1 12 DC H6 2.880 2.880 7.880 4.134 4.134 4.134 . 0 0 "[ ]" 1
129 1 16 DC H1' 1 16 DC H6 4.040 3.300 4.040 3.720 3.720 3.720 . 0 0 "[ ]" 1
130 1 16 DC H2'' 1 16 DC H6 2.600 2.600 12.600 3.909 3.909 3.909 . 0 0 "[ ]" 1
131 1 16 DC H3' 1 16 DC H6 2.700 . 2.700 2.775 2.775 2.775 0.075 1 0 "[ ]" 1
132 1 16 DC H4' 1 16 DC H6 3.200 3.200 23.200 4.386 4.386 4.386 . 0 0 "[ ]" 1
133 1 16 DC H1' 1 16 DC H4' 2.870 . 2.870 3.107 3.107 3.107 0.237 1 0 "[ ]" 1
134 1 17 DC H1' 1 17 DC H6 4.240 3.460 4.240 3.731 3.731 3.731 . 0 0 "[ ]" 1
135 1 17 DC H2' 1 17 DC H6 2.700 . 2.700 2.290 2.290 2.290 . 0 0 "[ ]" 1
136 1 17 DC H2'' 1 17 DC H6 2.800 2.800 22.800 3.801 3.801 3.801 . 0 0 "[ ]" 1
137 1 17 DC H3' 1 17 DC H6 2.700 . 2.700 2.742 2.742 2.742 0.042 1 0 "[ ]" 1
138 1 17 DC H1' 1 17 DC H4' 3.310 2.210 3.310 3.355 3.355 3.355 0.045 1 0 "[ ]" 1
139 1 3 DA H1' 1 3 DA H8 4.130 3.370 4.130 3.883 3.883 3.883 . 0 0 "[ ]" 1
140 1 3 DA H2' 1 3 DA H8 2.700 . 2.700 2.295 2.295 2.295 . 0 0 "[ ]" 1
141 1 3 DA H2'' 1 3 DA H8 3.300 3.300 23.300 3.884 3.884 3.884 . 0 0 "[ ]" 1
142 1 3 DA H4' 1 3 DA H8 4.700 4.700 24.700 4.869 4.869 4.869 . 0 0 "[ ]" 1
143 1 3 DA H1' 1 3 DA H4' 3.380 2.500 3.380 3.329 3.329 3.329 . 0 0 "[ ]" 1
144 1 4 DT H1' 1 4 DT H6 3.840 3.140 3.840 3.729 3.729 3.729 . 0 0 "[ ]" 1
145 1 4 DT H2' 1 4 DT H6 2.700 . 2.700 2.259 2.259 2.259 . 0 0 "[ ]" 1
146 1 4 DT H2'' 1 4 DT H6 2.600 2.600 12.600 3.806 3.806 3.806 . 0 0 "[ ]" 1
147 1 4 DT H1' 1 4 DT H4' 2.880 2.020 2.880 3.080 3.080 3.080 0.200 1 0 "[ ]" 1
148 1 5 DT H1' 1 5 DT H6 4.210 2.810 4.210 3.728 3.728 3.728 . 0 0 "[ ]" 1
149 1 5 DT H2' 1 5 DT H6 2.700 . 2.700 2.704 2.704 2.704 0.004 1 0 "[ ]" 1
150 1 5 DT H2'' 1 5 DT H6 2.900 2.900 12.900 4.068 4.068 4.068 . 0 0 "[ ]" 1
151 1 5 DT H4' 1 5 DT H6 4.700 3.200 4.700 4.170 4.170 4.170 . 0 0 "[ ]" 1
152 1 5 DT H1' 1 5 DT H4' 3.700 2.300 3.700 3.474 3.474 3.474 . 0 0 "[ ]" 1
153 1 13 DU H1' 1 13 DU H6 3.980 3.260 3.980 3.680 3.680 3.680 . 0 0 "[ ]" 1
154 1 13 DU H2' 1 13 DU H6 2.700 . 2.700 1.810 1.810 1.810 . 0 0 "[ ]" 1
155 1 13 DU H2'' 1 13 DU H6 2.300 2.300 12.300 3.481 3.481 3.481 . 0 0 "[ ]" 1
156 1 13 DU H3' 1 13 DU H6 3.700 2.300 3.700 2.933 2.933 2.933 . 0 0 "[ ]" 1
157 1 13 DU H2' 1 13 DU H5 3.700 2.300 3.700 3.911 3.911 3.911 0.211 1 0 "[ ]" 1
158 1 13 DU H2'' 1 13 DU H5 4.100 4.100 24.100 5.502 5.502 5.502 . 0 0 "[ ]" 1
159 1 13 DU H1' 1 13 DU H4' 2.980 . 2.980 3.139 3.139 3.139 0.159 1 0 "[ ]" 1
160 1 14 DT H1' 1 14 DT H6 4.120 3.040 4.120 3.670 3.670 3.670 . 0 0 "[ ]" 1
161 1 14 DT H1' 1 14 DT H4' 3.030 2.010 3.030 3.161 3.161 3.161 0.131 1 0 "[ ]" 1
162 1 15 DT H1' 1 15 DT H6 3.970 2.650 3.970 3.727 3.727 3.727 . 0 0 "[ ]" 1
163 1 15 DT H2' 1 15 DT H6 2.700 . 2.700 2.709 2.709 2.709 0.009 1 0 "[ ]" 1
164 1 15 DT H2'' 1 15 DT H6 2.700 2.700 12.700 4.040 4.040 4.040 . 0 0 "[ ]" 1
165 1 15 DT H4' 1 15 DT H6 4.700 3.200 4.700 4.134 4.134 4.134 . 0 0 "[ ]" 1
166 1 8 DA H1' 1 8 DA H8 4.130 3.380 4.130 3.874 3.874 3.874 . 0 0 "[ ]" 1
167 1 8 DA H2' 1 8 DA H8 2.700 . 2.700 2.264 2.264 2.264 . 0 0 "[ ]" 1
168 1 8 DA H2'' 1 8 DA H8 2.700 2.700 12.700 3.877 3.877 3.877 . 0 0 "[ ]" 1
169 1 8 DA H3' 1 8 DA H8 3.700 2.300 3.700 3.359 3.359 3.359 . 0 0 "[ ]" 1
170 1 8 DA H4' 1 8 DA H8 4.700 4.700 24.700 4.915 4.915 4.915 . 0 0 "[ ]" 1
171 1 8 DA H1' 1 8 DA H4' 3.090 2.530 3.090 3.190 3.190 3.190 0.100 1 0 "[ ]" 1
172 1 9 DU H2' 1 9 DU H6 2.700 . 2.700 2.017 2.017 2.017 . 0 0 "[ ]" 1
173 1 9 DU H3' 1 9 DU H6 2.900 2.900 22.900 4.251 4.251 4.251 . 0 0 "[ ]" 1
174 1 9 DU H1' 1 9 DU H4' 3.070 2.050 3.070 3.172 3.172 3.172 0.102 1 0 "[ ]" 1
175 1 10 DT H1' 1 10 DT H6 3.420 2.520 3.420 3.647 3.647 3.647 0.227 1 0 "[ ]" 1
176 1 10 DT H2' 1 10 DT H6 2.700 . 2.700 2.744 2.744 2.744 0.044 1 0 "[ ]" 1
177 1 10 DT H2'' 1 10 DT H6 2.400 2.400 22.400 4.108 4.108 4.108 . 0 0 "[ ]" 1
178 1 10 DT H3' 1 10 DT H6 3.000 3.000 23.000 3.533 3.533 3.533 . 0 0 "[ ]" 1
179 1 10 DT H4' 1 10 DT H6 4.700 3.200 4.700 4.207 4.207 4.207 . 0 0 "[ ]" 1
180 1 10 DT H1' 1 10 DT H4' 3.480 2.320 3.480 3.363 3.363 3.363 . 0 0 "[ ]" 1
181 1 4 DT H3 1 13 DU H3 4.800 3.200 4.800 3.960 3.960 3.960 . 0 0 "[ ]" 1
182 1 6 DC H42 1 13 DU H5 4.700 3.200 4.700 3.430 3.430 3.430 . 0 0 "[ ]" 1
183 1 1 MCY H1' 1 8 DA Q5' 3.700 2.300 3.700 2.246 2.246 2.246 0.054 1 0 "[ ]" 1
184 1 9 DU H6 1 10 DT Q2' 3.700 2.300 3.700 3.243 3.243 3.243 . 0 0 "[ ]" 1
185 1 3 DA H1' 1 4 DT Q5' 2.700 . 2.700 2.416 2.416 2.416 . 0 0 "[ ]" 1
186 1 13 DU H1' 1 14 DT Q5' 3.700 2.300 3.700 2.846 2.846 2.846 . 0 0 "[ ]" 1
187 1 13 DU H3' 1 14 DT Q5' 3.700 2.300 4.200 3.739 3.739 3.739 . 0 0 "[ ]" 1
188 1 13 DU H2'' 1 14 DT Q2' 4.700 3.200 4.700 4.259 4.259 4.259 . 0 0 "[ ]" 1
189 1 14 DT Q2' 1 14 DT H6 2.100 2.100 12.100 2.770 2.770 2.770 . 0 0 "[ ]" 1
190 1 13 DU Q2' 1 14 DT Q5' 4.200 4.200 14.200 2.076 2.076 2.076 2.124 1 1 [+] 1
191 1 8 DA H2 1 10 DT Q5' 4.200 4.200 14.200 5.730 5.730 5.730 . 0 0 "[ ]" 1
192 1 10 DT Q5' 1 11 DC H6 4.200 4.200 14.200 4.077 4.077 4.077 0.123 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 11
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.026
_Distance_constraint_stats_list.Viol_max 0.011
_Distance_constraint_stats_list.Viol_rms 0.0040
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0052
_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 MCY 0.011 0.011 1 0 "[ ]"
1 2 DC 0.011 0.007 1 0 "[ ]"
1 6 DC 0.004 0.004 1 0 "[ ]"
1 7 DC 0.000 0.000 . 0 "[ ]"
1 11 DC 0.011 0.011 1 0 "[ ]"
1 12 DC 0.011 0.007 1 0 "[ ]"
1 16 DC 0.004 0.004 1 0 "[ ]"
1 17 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 1 MCY N3 1 11 DC N3 2.760 2.660 2.860 2.681 2.681 2.681 . 0 0 "[ ]" 2
2 1 1 MCY O2 1 11 DC H41 1.740 . 1.840 1.851 1.851 1.851 0.011 1 0 "[ ]" 2
3 1 2 DC N3 1 12 DC N3 2.760 2.660 2.860 2.726 2.726 2.726 . 0 0 "[ ]" 2
4 1 2 DC H41 1 12 DC O2 1.740 . 1.840 1.847 1.847 1.847 0.007 1 0 "[ ]" 2
5 1 2 DC O2 1 12 DC H41 1.740 . 1.840 1.843 1.843 1.843 0.003 1 0 "[ ]" 2
6 1 7 DC N3 1 17 DC N3 2.760 2.660 3.260 2.805 2.805 2.805 . 0 0 "[ ]" 2
7 1 7 DC H41 1 17 DC O2 1.740 . 2.240 1.891 1.891 1.891 . 0 0 "[ ]" 2
8 1 7 DC O2 1 17 DC H41 1.740 . 2.240 1.982 1.982 1.982 . 0 0 "[ ]" 2
9 1 6 DC N3 1 16 DC N3 2.760 2.660 2.860 2.740 2.740 2.740 . 0 0 "[ ]" 2
10 1 6 DC H41 1 16 DC O2 1.740 . 1.840 1.844 1.844 1.844 0.004 1 0 "[ ]" 2
11 1 6 DC O2 1 16 DC H41 1.740 . 1.840 1.840 1.840 1.840 0.000 1 0 "[ ]" 2
stop_
save_
Contact the webmaster for help, if required. Monday, June 3, 2024 10:37:48 PM GMT (wattos1)