NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375948 |
1fc8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fc8
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 152
_Distance_constraint_stats_list.Viol_count 168
_Distance_constraint_stats_list.Viol_total 55.459
_Distance_constraint_stats_list.Viol_max 0.273
_Distance_constraint_stats_list.Viol_rms 0.0384
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0146
_Distance_constraint_stats_list.Viol_average_violations_only 0.0660
_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 0.541 0.083 2 0 "[ .]"
1 2 DG 0.592 0.083 2 0 "[ .]"
1 3 DA 1.139 0.106 4 0 "[ .]"
1 4 DC 2.214 0.124 2 0 "[ .]"
1 5 DT 2.788 0.124 5 0 "[ .]"
1 6 DT 0.767 0.165 4 0 "[ .]"
1 7 DC 0.476 0.146 5 0 "[ .]"
1 8 DG 1.428 0.146 5 0 "[ .]"
1 9 GFL 0.808 0.121 2 0 "[ .]"
1 10 TAF 1.544 0.131 2 0 "[ .]"
1 11 CFL 2.298 0.273 3 0 "[ .]"
1 12 CFL 1.366 0.223 2 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 5 DT H1' 1 5 DT H2'' 2.210 2.010 2.410 2.235 2.221 2.244 . 0 0 "[ .]" 1
2 1 6 DT H1' 1 6 DT H2'' 2.200 . 2.400 2.290 2.280 2.303 . 0 0 "[ .]" 1
3 1 7 DC H1' 1 7 DC H2'' 2.280 2.080 2.480 2.290 2.274 2.297 . 0 0 "[ .]" 1
4 1 8 DG H1' 1 8 DG H2'' 2.320 2.120 2.520 2.287 2.283 2.293 . 0 0 "[ .]" 1
5 1 1 DG H1' 1 1 DG H2' 2.550 2.350 2.750 2.757 2.750 2.766 0.016 1 0 "[ .]" 1
6 1 2 DG H1' 1 2 DG H2' 2.550 2.350 2.750 2.762 2.724 2.773 0.023 4 0 "[ .]" 1
7 1 3 DA H1' 1 3 DA H2' 2.550 2.350 2.750 2.757 2.740 2.780 0.030 4 0 "[ .]" 1
8 1 4 DC H1' 1 4 DC H2' 2.570 2.370 2.770 2.785 2.781 2.789 0.019 5 0 "[ .]" 1
9 1 6 DT H1' 1 6 DT H2' 2.780 2.580 2.980 2.997 2.992 3.005 0.025 4 0 "[ .]" 1
10 1 7 DC H1' 1 7 DC H2' 3.100 2.900 3.300 2.995 2.978 3.001 . 0 0 "[ .]" 1
11 1 8 DG H1' 1 8 DG H2' 2.830 2.630 3.030 2.988 2.985 2.991 . 0 0 "[ .]" 1
12 1 6 DT H2' 1 6 DT H3' 2.300 2.100 2.500 2.255 2.233 2.278 . 0 0 "[ .]" 1
13 1 7 DC H2' 1 7 DC H3' 2.300 2.100 2.500 2.247 2.222 2.257 . 0 0 "[ .]" 1
14 1 8 DG H2' 1 8 DG H3' 2.300 2.100 2.500 2.257 2.250 2.265 . 0 0 "[ .]" 1
15 1 1 DG H1' 1 1 DG H4' 3.400 3.100 4.000 3.386 3.347 3.413 . 0 0 "[ .]" 1
16 1 2 DG H1' 1 2 DG H4' 3.300 3.000 4.000 3.348 3.281 3.506 . 0 0 "[ .]" 1
17 1 3 DA H1' 1 3 DA H4' 3.000 2.700 3.600 3.264 3.180 3.359 . 0 0 "[ .]" 1
18 1 4 DC H1' 1 4 DC H4' 3.400 3.100 4.100 3.229 3.144 3.266 . 0 0 "[ .]" 1
19 1 6 DT H1' 1 6 DT H4' 3.100 2.400 3.800 3.224 3.142 3.260 . 0 0 "[ .]" 1
20 1 7 DC H1' 1 7 DC H4' 3.400 2.700 4.100 3.297 3.161 3.424 . 0 0 "[ .]" 1
21 1 8 DG H1' 1 8 DG H4' 2.900 2.400 3.400 3.256 3.183 3.308 . 0 0 "[ .]" 1
22 1 9 GFL H1' 1 9 GFL H4' 2.400 . 2.600 2.635 2.623 2.648 0.048 4 0 "[ .]" 1
23 1 10 TAF H1' 1 10 TAF H4' 2.400 2.100 2.600 2.718 2.699 2.731 0.131 2 0 "[ .]" 1
24 1 11 CFL H1' 1 11 CFL H4' 2.400 2.100 2.600 2.861 2.855 2.873 0.273 3 0 "[ .]" 1
25 1 12 CFL H1' 1 12 CFL H4' 2.500 2.200 2.700 2.914 2.906 2.923 0.223 2 0 "[ .]" 1
26 1 6 DT H3' 1 6 DT H4' 2.600 2.400 2.800 2.839 2.825 2.860 0.060 2 0 "[ .]" 1
27 1 7 DC H3' 1 7 DC H4' 2.900 2.700 3.100 2.835 2.817 2.863 . 0 0 "[ .]" 1
28 1 8 DG H3' 1 8 DG H4' 2.600 2.400 2.800 2.836 2.826 2.849 0.049 4 0 "[ .]" 1
29 1 9 GFL H3' 1 9 GFL H4' 2.800 2.600 3.000 2.964 2.960 2.966 . 0 0 "[ .]" 1
30 1 12 CFL H3' 1 12 CFL H4' 2.800 2.600 3.000 2.960 2.958 2.962 . 0 0 "[ .]" 1
31 1 1 DG H1' 1 1 DG H8 3.700 3.300 4.700 3.663 3.647 3.695 . 0 0 "[ .]" 1
32 1 2 DG H1' 1 2 DG H8 4.000 3.600 5.000 3.797 3.768 3.812 . 0 0 "[ .]" 1
33 1 3 DA H1' 1 3 DA H8 4.000 3.600 5.000 3.813 3.791 3.825 . 0 0 "[ .]" 1
34 1 4 DC H1' 1 4 DC H6 3.600 3.200 4.600 3.644 3.615 3.682 . 0 0 "[ .]" 1
35 1 5 DT H1' 1 5 DT H6 3.500 3.100 4.500 3.672 3.645 3.690 . 0 0 "[ .]" 1
36 1 6 DT H1' 1 6 DT H6 3.100 2.800 4.100 3.709 3.667 3.727 . 0 0 "[ .]" 1
37 1 7 DC H1' 1 7 DC H6 3.300 3.000 4.300 3.701 3.676 3.727 . 0 0 "[ .]" 1
38 1 8 DG H1' 1 8 DG H8 3.000 2.700 3.700 3.823 3.817 3.828 0.128 5 0 "[ .]" 1
39 1 9 GFL H1' 1 9 GFL H8 3.700 3.300 4.700 3.834 3.760 3.908 . 0 0 "[ .]" 1
40 1 12 CFL H1' 1 12 CFL H6 3.500 3.100 4.500 3.720 3.711 3.726 . 0 0 "[ .]" 1
41 1 1 DG H2' 1 1 DG H8 3.800 3.500 4.600 4.005 3.954 4.065 . 0 0 "[ .]" 1
42 1 2 DG H2' 1 2 DG H8 3.800 3.500 4.600 3.671 3.613 3.792 . 0 0 "[ .]" 1
43 1 3 DA H2' 1 3 DA H8 3.800 3.500 4.600 3.633 3.495 3.733 0.005 4 0 "[ .]" 1
44 1 4 DC H2' 1 4 DC H6 3.200 2.900 4.000 3.524 3.386 3.681 . 0 0 "[ .]" 1
45 1 5 DT H2' 1 5 DT H6 2.300 . 3.300 3.113 3.059 3.193 . 0 0 "[ .]" 1
46 1 6 DT H2' 1 6 DT H6 2.100 . 2.800 1.967 1.896 2.124 . 0 0 "[ .]" 1
47 1 7 DC H2' 1 7 DC H6 2.400 2.100 3.100 2.526 2.304 2.781 . 0 0 "[ .]" 1
48 1 8 DG H2' 1 8 DG H8 2.200 . 2.700 2.262 2.047 2.422 . 0 0 "[ .]" 1
49 1 5 DT H2'' 1 5 DT H6 3.400 2.700 4.100 4.194 4.178 4.224 0.124 5 0 "[ .]" 1
50 1 6 DT H2'' 1 6 DT H6 2.800 2.100 3.500 3.562 3.499 3.665 0.165 4 0 "[ .]" 1
51 1 7 DC H2'' 1 7 DC H6 3.200 2.200 4.200 4.005 3.851 4.168 . 0 0 "[ .]" 1
52 1 8 DG H2'' 1 8 DG H8 2.900 2.200 3.900 3.818 3.621 3.943 0.043 4 0 "[ .]" 1
53 1 1 DG H3' 1 1 DG H8 2.800 2.500 3.300 3.340 3.301 3.376 0.076 1 0 "[ .]" 1
54 1 2 DG H3' 1 2 DG H8 2.800 2.500 3.300 2.926 2.816 2.991 . 0 0 "[ .]" 1
55 1 3 DA H3' 1 3 DA H8 2.800 2.500 3.300 2.841 2.725 2.952 . 0 0 "[ .]" 1
56 1 4 DC H3' 1 4 DC H6 3.000 2.500 3.700 2.998 2.805 3.266 . 0 0 "[ .]" 1
57 1 5 DT H3' 1 5 DT H6 3.700 2.700 4.700 2.637 2.584 2.695 0.116 4 0 "[ .]" 1
58 1 6 DT H3' 1 6 DT H6 4.000 3.000 5.000 3.655 3.562 3.809 . 0 0 "[ .]" 1
59 1 7 DC H3' 1 7 DC H6 3.700 2.700 4.700 3.872 3.792 4.081 . 0 0 "[ .]" 1
60 1 8 DG H3' 1 8 DG H8 3.800 2.800 4.800 3.952 3.896 4.033 . 0 0 "[ .]" 1
61 1 9 GFL H3' 1 9 GFL H8 5.000 4.500 6.000 4.737 4.606 4.941 . 0 0 "[ .]" 1
62 1 10 TAF H3' 1 10 TAF H6 3.700 3.300 4.500 4.038 4.028 4.050 . 0 0 "[ .]" 1
63 1 12 CFL H3' 1 12 CFL H6 3.100 2.800 3.900 3.505 3.486 3.523 . 0 0 "[ .]" 1
64 1 1 DG H5' 1 1 DG H8 3.200 2.900 3.900 3.481 2.849 3.720 0.051 1 0 "[ .]" 1
65 1 1 DG H5'' 1 1 DG H8 4.000 3.500 5.000 4.270 3.781 4.458 . 0 0 "[ .]" 1
66 1 2 DG H5' 1 2 DG H8 3.700 3.300 4.700 3.804 3.457 4.011 . 0 0 "[ .]" 1
67 1 3 DA H5' 1 3 DA H8 3.700 3.300 4.700 4.077 3.800 4.251 . 0 0 "[ .]" 1
68 1 4 DC H5' 1 4 DC H6 3.800 3.400 4.800 3.847 3.728 4.097 . 0 0 "[ .]" 1
69 1 5 DT H5' 1 5 DT H6 3.700 3.300 4.700 3.674 3.616 3.714 . 0 0 "[ .]" 1
70 1 5 DT H5'' 1 5 DT H6 3.100 2.800 3.800 3.855 3.841 3.878 0.078 4 0 "[ .]" 1
71 1 6 DT H5' 1 6 DT H6 3.800 3.400 4.800 4.208 3.640 4.580 . 0 0 "[ .]" 1
72 1 6 DT H5'' 1 6 DT H6 3.800 3.400 4.800 4.456 4.309 4.647 . 0 0 "[ .]" 1
73 1 7 DC H5' 1 7 DC H6 3.800 3.400 4.800 3.631 3.383 3.949 0.017 1 0 "[ .]" 1
74 1 7 DC H5'' 1 7 DC H6 3.800 3.400 4.800 4.188 3.867 4.528 . 0 0 "[ .]" 1
75 1 8 DG H5' 1 8 DG H8 3.200 2.800 4.700 4.661 4.554 4.727 0.027 5 0 "[ .]" 1
76 1 10 TAF H5' 1 10 TAF H6 7.000 4.000 10.000 4.970 4.932 4.992 . 0 0 "[ .]" 1
77 1 10 TAF H5'' 1 10 TAF H6 7.000 4.000 10.000 4.778 4.725 4.849 . 0 0 "[ .]" 1
78 1 1 DG H1' 1 2 DG H8 4.000 3.500 5.000 4.949 4.922 4.987 . 0 0 "[ .]" 1
79 1 2 DG H1' 1 3 DA H8 4.000 3.500 5.000 4.807 4.753 4.899 . 0 0 "[ .]" 1
80 1 3 DA H1' 1 4 DC H6 4.000 3.500 5.000 4.989 4.817 5.053 0.053 3 0 "[ .]" 1
81 1 4 DC H1' 1 5 DT H6 4.000 3.500 5.000 5.060 5.032 5.078 0.078 5 0 "[ .]" 1
82 1 5 DT H1' 1 6 DT H6 4.000 2.700 8.000 5.931 5.026 7.302 . 0 0 "[ .]" 1
83 1 6 DT H1' 1 7 DC H6 4.000 2.700 8.000 4.724 2.959 6.484 . 0 0 "[ .]" 1
84 1 7 DC H1' 1 8 DG H8 4.600 3.300 8.600 5.786 4.313 8.724 0.124 5 0 "[ .]" 1
85 1 8 DG H1' 1 9 GFL H8 3.500 3.200 5.500 3.300 3.126 3.601 0.074 4 0 "[ .]" 1
86 1 9 GFL H1' 1 10 TAF H6 5.000 4.500 6.000 4.421 4.379 4.461 0.121 2 0 "[ .]" 1
87 1 10 TAF H1' 1 11 CFL H6 5.000 4.500 6.000 4.388 4.381 4.400 0.119 5 0 "[ .]" 1
88 1 11 CFL H1' 1 12 CFL H6 4.500 4.000 5.500 4.266 4.145 4.445 . 0 0 "[ .]" 1
89 1 1 DG H2' 1 2 DG H8 2.600 2.300 2.900 2.249 2.217 2.269 0.083 2 0 "[ .]" 1
90 1 2 DG H2' 1 3 DA H8 2.500 2.200 2.800 2.150 2.139 2.162 0.061 3 0 "[ .]" 1
91 1 3 DA H2' 1 4 DC H6 2.700 2.400 3.000 2.315 2.294 2.340 0.106 4 0 "[ .]" 1
92 1 4 DC H2' 1 5 DT H6 2.700 2.400 3.000 2.288 2.277 2.301 0.123 3 0 "[ .]" 1
93 1 5 DT H2'' 1 6 DT H6 3.200 2.200 6.200 4.327 3.504 5.294 . 0 0 "[ .]" 1
94 1 6 DT H2'' 1 7 DC H6 4.000 2.700 8.000 4.229 2.861 5.411 . 0 0 "[ .]" 1
95 1 7 DC H2'' 1 8 DG H8 7.000 5.000 12.000 5.965 4.979 7.283 0.021 2 0 "[ .]" 1
96 1 8 DG H2'' 1 9 GFL H8 2.700 2.200 3.600 3.143 2.753 3.609 0.009 2 0 "[ .]" 1
97 1 1 DG H3' 1 2 DG H8 3.300 2.800 4.300 3.073 2.997 3.169 . 0 0 "[ .]" 1
98 1 3 DA H3' 1 4 DC H6 3.300 2.800 4.300 3.179 2.980 3.409 . 0 0 "[ .]" 1
99 1 4 DC H3' 1 5 DT H6 2.800 2.300 3.500 3.109 2.881 3.252 . 0 0 "[ .]" 1
100 1 5 DT H3' 1 6 DT H6 3.500 2.500 6.500 3.661 2.871 4.366 . 0 0 "[ .]" 1
101 1 6 DT H3' 1 7 DC H6 3.500 2.500 6.500 3.643 2.803 4.652 . 0 0 "[ .]" 1
102 1 7 DC H3' 1 8 DG H8 7.000 5.000 12.000 5.715 4.854 6.403 0.146 5 0 "[ .]" 1
103 1 8 DG H3' 1 9 GFL H8 7.000 5.000 12.000 5.306 5.066 5.602 . 0 0 "[ .]" 1
104 1 9 GFL H3' 1 10 TAF H6 5.000 4.500 6.000 4.702 4.612 4.802 . 0 0 "[ .]" 1
105 1 11 CFL H3' 1 12 CFL H6 4.600 4.100 5.600 4.448 4.391 4.488 . 0 0 "[ .]" 1
106 1 7 DC H4' 1 8 DG H8 3.700 2.400 7.700 4.915 3.559 6.732 . 0 0 "[ .]" 1
107 1 8 DG H4' 1 9 GFL H8 5.500 5.000 9.500 5.177 4.962 5.536 0.038 2 0 "[ .]" 1
108 1 1 DG H2' 1 2 DG H1' 4.000 3.500 5.000 4.153 3.974 4.323 . 0 0 "[ .]" 1
109 1 2 DG H2' 1 3 DA H1' 4.000 3.500 5.000 3.688 3.579 3.822 . 0 0 "[ .]" 1
110 1 3 DA H2' 1 4 DC H1' 4.300 3.800 5.300 3.958 3.745 4.307 0.055 5 0 "[ .]" 1
111 1 1 DG H1' 1 2 DG H5' 5.000 4.500 6.000 4.901 4.709 5.023 . 0 0 "[ .]" 1
112 1 2 DG H1' 1 3 DA H5' 5.000 4.500 6.000 5.172 5.089 5.243 . 0 0 "[ .]" 1
113 1 3 DA H1' 1 4 DC H5' 5.000 4.500 6.000 5.028 4.853 5.129 . 0 0 "[ .]" 1
114 1 4 DC H1' 1 5 DT H5' 5.000 4.500 6.000 4.797 4.683 4.888 . 0 0 "[ .]" 1
115 1 5 DT H1' 1 6 DT H5' 3.300 2.300 6.300 4.081 3.852 4.275 . 0 0 "[ .]" 1
116 1 5 DT H1' 1 6 DT H5'' 4.000 2.700 8.000 5.581 5.042 5.878 . 0 0 "[ .]" 1
117 1 6 DT H1' 1 7 DC H5' 7.000 5.000 12.000 5.811 4.970 6.919 0.030 3 0 "[ .]" 1
118 1 7 DC H1' 1 8 DG H5'' 7.000 5.000 12.000 6.007 5.053 7.095 . 0 0 "[ .]" 1
119 1 9 GFL H1' 1 10 TAF H5' 7.000 5.000 12.000 5.281 5.192 5.406 . 0 0 "[ .]" 1
120 1 1 DG H2' 1 2 DG H5'' 4.000 3.500 5.000 4.597 4.403 4.811 . 0 0 "[ .]" 1
121 1 2 DG H2' 1 3 DA H5'' 4.000 3.500 5.000 4.629 4.546 4.738 . 0 0 "[ .]" 1
122 1 3 DA H2' 1 4 DC H5'' 4.000 3.500 5.000 4.640 4.232 5.013 0.013 4 0 "[ .]" 1
123 1 4 DC H2' 1 5 DT H5' 3.000 2.500 4.000 3.425 3.316 3.478 . 0 0 "[ .]" 1
124 1 4 DC H2' 1 5 DT H5'' 3.500 2.500 4.500 4.564 4.480 4.624 0.124 2 0 "[ .]" 1
125 1 5 DT H2' 1 6 DT H5'' 4.000 2.700 8.000 4.252 3.784 4.642 . 0 0 "[ .]" 1
126 1 5 DT H2'' 1 6 DT H5'' 4.000 2.700 8.000 3.510 2.954 3.859 . 0 0 "[ .]" 1
127 1 6 DT H2'' 1 7 DC H5'' 7.000 4.000 12.000 5.771 4.110 6.600 . 0 0 "[ .]" 1
128 1 7 DC H2'' 1 8 DG H5'' 7.000 4.000 12.000 5.638 5.371 6.345 . 0 0 "[ .]" 1
129 1 3 DA H2 1 4 DC H1' 4.000 3.500 5.000 4.175 3.494 4.749 0.006 5 0 "[ .]" 1
130 1 5 DT H2'' 1 6 DT H4' 4.000 2.700 8.000 3.758 3.146 4.451 . 0 0 "[ .]" 1
131 1 6 DT H2'' 1 7 DC H5 3.200 2.200 6.200 4.378 3.031 5.866 . 0 0 "[ .]" 1
132 1 6 DT H3' 1 7 DC H5 3.500 2.500 6.500 3.870 2.554 5.305 . 0 0 "[ .]" 1
133 1 7 DC H4' 1 8 DG H4' 4.000 2.700 8.000 4.117 2.727 6.857 . 0 0 "[ .]" 1
134 1 1 DG H8 1 2 DG H8 4.500 4.000 6.000 5.189 4.942 5.573 . 0 0 "[ .]" 1
135 1 2 DG H8 1 3 DA H8 4.500 4.000 6.000 4.221 4.012 4.472 . 0 0 "[ .]" 1
136 1 3 DA H8 1 4 DC H6 4.500 4.000 6.000 4.673 4.058 5.049 . 0 0 "[ .]" 1
137 1 3 DA H8 1 4 DC H5 4.500 4.000 6.000 4.171 3.982 4.398 0.018 2 0 "[ .]" 1
138 1 4 DC H6 1 5 DT H6 5.500 5.000 7.000 4.950 4.900 4.988 0.100 5 0 "[ .]" 1
139 1 4 DC H5 1 5 DT H6 5.500 5.000 7.000 5.802 5.594 5.881 . 0 0 "[ .]" 1
140 1 5 DT H6 1 6 DT H6 5.500 5.000 9.500 5.306 4.949 6.591 0.051 2 0 "[ .]" 1
141 1 7 DC H6 1 8 DG H8 5.500 5.000 9.500 7.697 7.134 7.948 . 0 0 "[ .]" 1
142 1 8 DG H8 1 9 GFL H8 5.500 5.000 9.500 6.557 6.067 6.803 . 0 0 "[ .]" 1
143 1 9 GFL H8 1 10 TAF H6 4.500 4.000 6.000 5.611 5.433 5.775 . 0 0 "[ .]" 1
144 1 10 TAF H6 1 11 CFL H6 4.500 4.000 6.000 5.696 5.515 5.872 . 0 0 "[ .]" 1
145 1 10 TAF H6 1 11 CFL H5 4.500 4.000 6.000 4.438 4.173 4.678 . 0 0 "[ .]" 1
146 1 11 CFL H6 1 12 CFL H6 4.500 4.000 6.000 5.428 5.393 5.448 . 0 0 "[ .]" 1
147 1 11 CFL H6 1 12 CFL H5 4.500 4.000 6.000 4.455 4.387 4.494 . 0 0 "[ .]" 1
148 1 11 CFL H5 1 12 CFL H6 5.200 4.700 6.700 6.650 6.614 6.692 . 0 0 "[ .]" 1
149 1 11 CFL H5 1 12 CFL H5 5.500 5.000 7.000 4.941 4.934 4.954 0.066 1 0 "[ .]" 1
150 1 3 DA H2 1 11 CFL H1' 3.500 3.000 3.700 3.723 3.676 3.753 0.053 5 0 "[ .]" 1
151 1 5 DT H2' 1 7 DC H5 3.500 2.500 6.500 5.556 4.216 6.572 0.072 1 0 "[ .]" 1
152 1 5 DT H2'' 1 7 DC H5 5.000 3.700 9.000 6.106 5.293 6.809 . 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 14
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 7.313
_Distance_constraint_stats_list.Viol_max 0.103
_Distance_constraint_stats_list.Viol_rms 0.0275
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0209
_Distance_constraint_stats_list.Viol_average_violations_only 0.0357
_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 0.509 0.048 3 0 "[ .]"
1 2 DG 0.300 0.064 2 0 "[ .]"
1 3 DA 0.085 0.034 2 0 "[ .]"
1 4 DC 0.569 0.103 2 0 "[ .]"
1 9 GFL 0.569 0.103 2 0 "[ .]"
1 10 TAF 0.085 0.034 2 0 "[ .]"
1 11 CFL 0.300 0.064 2 0 "[ .]"
1 12 CFL 0.509 0.048 3 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 N1 1 12 CFL N3 2.950 2.850 3.050 2.808 2.802 2.818 0.048 3 0 "[ .]" 2
2 1 1 DG O6 1 12 CFL N4 2.910 2.810 3.010 2.773 2.766 2.782 0.044 1 0 "[ .]" 2
3 1 1 DG N2 1 12 CFL O2 2.860 2.760 2.960 2.741 2.736 2.745 0.024 3 0 "[ .]" 2
4 1 1 DG H1 1 12 CFL N3 1.920 . 2.020 1.817 1.813 1.821 0.007 3 0 "[ .]" 2
5 1 2 DG N1 1 11 CFL N3 2.950 2.850 3.050 2.843 2.786 2.879 0.064 2 0 "[ .]" 2
6 1 2 DG O6 1 11 CFL N4 2.910 2.810 3.010 2.918 2.799 2.998 0.011 2 0 "[ .]" 2
7 1 2 DG N2 1 11 CFL O2 2.860 2.760 2.960 2.719 2.699 2.758 0.061 3 0 "[ .]" 2
8 1 2 DG H1 1 11 CFL N3 1.920 . 2.020 1.917 1.847 1.966 . 0 0 "[ .]" 2
9 1 3 DA N1 1 10 TAF N3 2.820 2.720 2.920 2.769 2.752 2.785 . 0 0 "[ .]" 2
10 1 3 DA N6 1 10 TAF O4 2.950 2.850 3.050 2.923 2.870 3.034 . 0 0 "[ .]" 2
11 1 3 DA N1 1 10 TAF H3 1.920 . 2.020 1.803 1.786 1.818 0.034 2 0 "[ .]" 2
12 1 4 DC N3 1 9 GFL N1 2.950 2.850 3.050 2.862 2.822 2.899 0.028 3 0 "[ .]" 2
13 1 4 DC N4 1 9 GFL O6 2.910 2.810 3.010 2.968 2.813 3.050 0.040 5 0 "[ .]" 2
14 1 4 DC O2 1 9 GFL N2 2.860 2.760 2.960 2.668 2.657 2.698 0.103 2 0 "[ .]" 2
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 8:50:50 PM GMT (wattos1)