NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
571820 |
2mci   |
19440 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mci
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 330
_Distance_constraint_stats_list.Viol_count 446
_Distance_constraint_stats_list.Viol_total 490.524
_Distance_constraint_stats_list.Viol_max 1.099
_Distance_constraint_stats_list.Viol_rms 0.0775
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.1100
_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 2.186 0.130 8 0 "[ . 1]"
1 2 DT 2.148 0.111 6 0 "[ . 1]"
1 3 DC 1.516 0.148 2 0 "[ . 1]"
1 4 DG 1.145 0.080 7 0 "[ . 1]"
1 5 DG 1.626 0.102 7 0 "[ . 1]"
1 6 DC 26.057 1.099 4 10 [***+*****-]
1 7 DT 14.598 1.099 4 10 [***+-*****]
1 8 DG 1.455 0.105 9 0 "[ . 1]"
2 1 DC 3.613 0.347 2 0 "[ . 1]"
2 2 DA 1.610 0.113 5 0 "[ . 1]"
2 3 DG 0.457 0.033 4 0 "[ . 1]"
2 4 DC 1.057 0.062 2 0 "[ . 1]"
2 5 DC 1.533 0.068 4 0 "[ . 1]"
2 6 DG 6.187 0.227 2 0 "[ . 1]"
2 7 DA 0.678 0.036 4 0 "[ . 1]"
2 8 DC 1.197 0.112 1 0 "[ . 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 2 2 DA H1' 2 2 DA H8 3.027 2.573 3.935 3.863 3.858 3.871 . 0 0 "[ . 1]" 1
2 2 3 DG H1' 2 3 DG H8 3.211 2.729 4.174 3.916 3.913 3.919 . 0 0 "[ . 1]" 1
3 2 4 DC H1' 2 4 DC H6 3.367 2.862 4.377 3.731 3.728 3.735 . 0 0 "[ . 1]" 1
4 2 5 DC H1' 2 5 DC H6 3.147 2.675 4.091 3.717 3.712 3.721 . 0 0 "[ . 1]" 1
5 2 6 DG H1' 2 6 DG H8 3.312 2.815 4.306 3.870 3.869 3.872 . 0 0 "[ . 1]" 1
6 2 7 DA H1' 2 7 DA H8 3.067 2.607 3.987 3.905 3.903 3.907 . 0 0 "[ . 1]" 1
7 2 8 DC H1' 2 8 DC H6 3.096 2.632 4.025 3.696 3.683 3.702 . 0 0 "[ . 1]" 1
8 1 1 DG H1' 1 1 DG H8 3.212 2.730 4.176 3.892 3.884 3.899 . 0 0 "[ . 1]" 1
9 1 2 DT H1' 1 2 DT H6 2.903 2.468 3.774 3.714 3.712 3.717 . 0 0 "[ . 1]" 1
10 1 3 DC H1' 1 3 DC H6 3.188 2.710 4.144 3.723 3.720 3.726 . 0 0 "[ . 1]" 1
11 1 4 DG H1' 1 4 DG H8 3.440 2.924 4.472 3.901 3.891 3.905 . 0 0 "[ . 1]" 1
12 1 5 DG H1' 1 5 DG H8 3.319 2.821 4.315 3.887 3.883 3.891 . 0 0 "[ . 1]" 1
13 1 7 DT H1' 1 7 DT H6 3.061 2.602 3.979 3.712 3.707 3.715 . 0 0 "[ . 1]" 1
14 1 8 DG H1' 1 8 DG H8 2.923 2.485 3.800 3.849 3.845 3.851 0.051 7 0 "[ . 1]" 1
15 2 1 DC H1' 2 1 DC H6 2.812 2.390 3.656 3.711 3.709 3.714 0.058 4 0 "[ . 1]" 1
16 2 2 DA H2' 2 2 DA H8 2.062 . 2.681 2.080 2.060 2.100 . 0 0 "[ . 1]" 1
17 2 3 DG H2' 2 3 DG H8 2.239 . 2.911 2.406 2.372 2.435 . 0 0 "[ . 1]" 1
18 2 4 DC H2' 2 4 DC H6 2.224 . 2.891 2.191 2.141 2.234 . 0 0 "[ . 1]" 1
19 2 5 DC H2' 2 5 DC H6 2.140 . 2.782 1.982 1.941 2.007 . 0 0 "[ . 1]" 1
20 2 6 DG H2' 2 6 DG H8 2.170 . 2.821 2.273 2.256 2.283 . 0 0 "[ . 1]" 1
21 2 7 DA H2' 2 7 DA H8 2.089 . 2.716 2.312 2.304 2.319 . 0 0 "[ . 1]" 1
22 2 8 DC H2' 2 8 DC H6 2.269 . 2.950 2.944 2.922 2.958 0.008 6 0 "[ . 1]" 1
23 1 1 DG H2' 1 1 DG H8 2.706 2.300 3.518 2.935 2.880 3.005 . 0 0 "[ . 1]" 1
24 1 2 DT H2' 1 2 DT H6 1.964 . 2.553 2.003 1.980 2.027 . 0 0 "[ . 1]" 1
25 1 3 DC H2' 1 3 DC H6 2.018 . 2.623 2.052 2.018 2.094 . 0 0 "[ . 1]" 1
26 1 4 DG H2' 1 4 DG H8 2.079 . 2.703 2.244 2.194 2.271 . 0 0 "[ . 1]" 1
27 1 5 DG H2' 1 5 DG H8 2.218 . 2.883 2.231 2.209 2.275 . 0 0 "[ . 1]" 1
28 1 6 DC Q2' 1 6 DC H6 . 2.641 2.831 2.009 1.971 2.048 0.670 3 10 [**+******-] 1
29 1 7 DT H2' 1 7 DT H6 2.018 . 2.623 1.933 1.897 1.963 . 0 0 "[ . 1]" 1
30 1 8 DG H2' 1 8 DG H8 2.255 . 2.931 2.059 2.048 2.067 . 0 0 "[ . 1]" 1
31 2 1 DC H2' 2 1 DC H6 2.248 . 2.922 2.494 2.385 2.571 . 0 0 "[ . 1]" 1
32 2 2 DA H2'' 2 2 DA H8 2.486 2.113 3.732 3.578 3.553 3.609 . 0 0 "[ . 1]" 1
33 2 3 DG H2'' 2 3 DG H8 2.662 2.263 3.961 3.850 3.822 3.883 . 0 0 "[ . 1]" 1
34 2 5 DC H2'' 2 5 DC H6 2.616 2.224 3.901 3.589 3.549 3.613 . 0 0 "[ . 1]" 1
35 2 6 DG H2'' 2 6 DG H8 2.479 2.107 3.723 3.777 3.765 3.787 0.064 2 0 "[ . 1]" 1
36 2 7 DA H2'' 2 7 DA H8 2.593 2.204 3.871 3.793 3.781 3.802 . 0 0 "[ . 1]" 1
37 2 8 DC H2'' 2 8 DC H6 3.223 2.740 4.690 4.218 4.201 4.237 . 0 0 "[ . 1]" 1
38 1 1 DG H2'' 1 1 DG H8 3.258 2.769 4.735 4.321 4.286 4.369 . 0 0 "[ . 1]" 1
39 1 2 DT H2'' 1 2 DT H6 2.470 2.099 3.711 3.559 3.537 3.583 . 0 0 "[ . 1]" 1
40 1 3 DC H2'' 1 3 DC H6 2.599 2.209 3.879 3.627 3.595 3.655 . 0 0 "[ . 1]" 1
41 1 4 DG H2'' 1 4 DG H8 2.873 2.442 4.235 3.654 3.577 3.687 . 0 0 "[ . 1]" 1
42 1 7 DT H2'' 1 7 DT H6 2.611 2.219 3.894 3.512 3.475 3.545 . 0 0 "[ . 1]" 1
43 2 1 DC H2'' 2 1 DC H6 2.994 2.545 4.392 3.970 3.893 4.025 . 0 0 "[ . 1]" 1
44 2 2 DA H3' 2 2 DA H8 3.078 2.616 4.001 4.106 4.096 4.114 0.113 5 0 "[ . 1]" 1
45 2 3 DG H3' 2 3 DG H8 3.337 2.836 4.338 4.343 4.299 4.368 0.030 1 0 "[ . 1]" 1
46 2 4 DC H3' 2 4 DC H6 3.043 2.587 3.956 3.952 3.859 3.998 0.042 1 0 "[ . 1]" 1
47 2 5 DC H3' 2 5 DC H6 2.807 2.386 3.649 3.590 3.522 3.628 . 0 0 "[ . 1]" 1
48 2 6 DG H3' 2 6 DG H8 3.072 2.611 3.994 4.086 4.072 4.098 0.104 5 0 "[ . 1]" 1
49 2 8 DC H3' 2 8 DC H6 2.732 2.322 3.552 2.966 2.869 3.186 . 0 0 "[ . 1]" 1
50 1 1 DG H3' 1 1 DG H8 3.905 3.319 5.076 4.294 4.248 4.365 . 0 0 "[ . 1]" 1
51 1 2 DT H3' 1 2 DT H6 2.878 2.446 3.741 3.821 3.814 3.832 0.091 2 0 "[ . 1]" 1
52 1 3 DC H3' 1 3 DC H6 2.954 2.511 3.840 3.706 3.635 3.770 . 0 0 "[ . 1]" 1
53 1 4 DG H3' 1 4 DG H8 3.371 2.865 4.382 4.333 4.307 4.348 . 0 0 "[ . 1]" 1
54 1 5 DG H3' 1 5 DG H8 3.138 2.667 4.079 4.168 4.153 4.181 0.102 7 0 "[ . 1]" 1
55 1 6 DC H3' 1 6 DC H6 3.250 2.763 4.225 3.987 3.956 4.015 . 0 0 "[ . 1]" 1
56 1 7 DT H3' 1 7 DT H6 2.824 2.400 3.671 3.726 3.719 3.733 0.062 1 0 "[ . 1]" 1
57 1 8 DG H3' 1 8 DG H8 3.080 2.618 4.004 4.095 4.081 4.109 0.105 9 0 "[ . 1]" 1
58 2 1 DC H3' 2 1 DC H6 3.205 2.724 4.167 3.741 3.658 3.791 . 0 0 "[ . 1]" 1
59 2 2 DA H4' 2 2 DA H8 4.077 3.465 5.300 5.023 5.001 5.035 . 0 0 "[ . 1]" 1
60 2 4 DC H4' 2 4 DC H6 3.422 2.909 4.449 4.451 4.430 4.470 0.021 8 0 "[ . 1]" 1
61 2 6 DG H4' 2 6 DG H8 3.689 3.136 4.796 4.893 4.887 4.906 0.110 8 0 "[ . 1]" 1
62 2 7 DA H4' 2 7 DA H8 3.998 3.398 5.197 4.901 4.890 4.912 . 0 0 "[ . 1]" 1
63 2 8 DC H4' 2 8 DC H6 3.250 2.763 4.225 4.323 4.309 4.337 0.112 1 0 "[ . 1]" 1
64 1 1 DG H4' 1 1 DG H8 4.255 3.617 5.531 4.787 4.771 4.814 . 0 0 "[ . 1]" 1
65 1 2 DT H4' 1 2 DT H6 3.539 3.008 4.601 4.578 4.551 4.595 . 0 0 "[ . 1]" 1
66 1 5 DG H4' 1 5 DG H8 3.790 3.221 4.927 4.879 4.843 4.895 . 0 0 "[ . 1]" 1
67 1 6 DC H4' 1 6 DC H6 3.924 3.335 5.101 4.574 4.551 4.607 . 0 0 "[ . 1]" 1
68 2 1 DC H4' 2 1 DC H6 3.796 3.227 4.935 4.124 4.075 4.198 . 0 0 "[ . 1]" 1
69 2 2 DA Q5' 2 2 DA H8 3.860 3.453 5.618 4.134 4.097 4.160 . 0 0 "[ . 1]" 1
70 2 3 DG Q5' 2 3 DG H8 3.660 3.123 5.358 4.253 4.201 4.301 . 0 0 "[ . 1]" 1
71 2 6 DG Q5' 2 6 DG H8 4.296 3.652 5.985 4.266 4.250 4.309 . 0 0 "[ . 1]" 1
72 2 7 DA Q5' 2 7 DA H8 3.159 2.685 4.707 3.908 3.888 3.928 . 0 0 "[ . 1]" 1
73 2 8 DC Q5' 2 8 DC H6 3.536 3.232 5.197 3.900 3.860 3.931 . 0 0 "[ . 1]" 1
74 1 1 DG Q5' 1 1 DG H8 3.620 3.303 5.306 4.187 4.102 4.280 . 0 0 "[ . 1]" 1
75 1 2 DT Q5' 1 2 DT H6 3.008 2.557 4.510 3.457 3.419 3.502 . 0 0 "[ . 1]" 1
76 1 5 DG Q5' 1 5 DG H8 3.665 3.115 5.364 3.927 3.891 3.949 . 0 0 "[ . 1]" 1
77 1 6 DC Q5' 1 6 DC H6 3.387 3.251 5.003 3.612 3.563 3.668 . 0 0 "[ . 1]" 1
78 1 7 DT Q5' 1 7 DT H6 3.875 3.294 5.463 3.704 3.655 3.761 . 0 0 "[ . 1]" 1
79 1 8 DG Q5' 1 8 DG H8 4.097 3.482 5.926 3.997 3.975 4.067 . 0 0 "[ . 1]" 1
80 2 1 DC Q5' 2 1 DC H6 3.754 3.191 4.802 2.925 2.844 3.086 0.347 2 0 "[ . 1]" 1
81 2 4 DC H5 2 4 DC H6 2.244 . 2.917 2.453 2.450 2.457 . 0 0 "[ . 1]" 1
82 2 5 DC H5 2 5 DC H6 2.148 . 2.792 2.447 2.445 2.450 . 0 0 "[ . 1]" 1
83 2 8 DC H5 2 8 DC H6 2.137 . 2.778 2.456 2.454 2.458 . 0 0 "[ . 1]" 1
84 1 3 DC H5 1 3 DC H6 2.183 . 2.838 2.448 2.446 2.449 . 0 0 "[ . 1]" 1
85 1 6 DC H5 1 6 DC H6 2.115 . 2.750 2.447 2.444 2.450 . 0 0 "[ . 1]" 1
86 2 1 DC H5 2 1 DC H6 2.192 . 2.850 2.449 2.449 2.450 . 0 0 "[ . 1]" 1
87 2 2 DA H1' 2 2 DA H2' 2.585 2.197 3.360 3.011 3.009 3.013 . 0 0 "[ . 1]" 1
88 2 3 DG H1' 2 3 DG H2' 2.490 2.117 3.237 3.032 3.029 3.034 . 0 0 "[ . 1]" 1
89 2 4 DC H1' 2 4 DC H2' 2.763 2.349 3.592 3.017 3.005 3.021 . 0 0 "[ . 1]" 1
90 2 5 DC H1' 2 5 DC H2' 2.767 2.352 3.597 2.991 2.980 2.998 . 0 0 "[ . 1]" 1
91 2 6 DG H1' 2 6 DG H2' 2.861 2.432 3.719 3.019 3.016 3.022 . 0 0 "[ . 1]" 1
92 2 7 DA H1' 2 7 DA H2' 2.553 2.170 3.319 3.022 3.021 3.024 . 0 0 "[ . 1]" 1
93 2 8 DC H1' 2 8 DC H2' 2.545 2.163 3.308 2.918 2.904 2.944 . 0 0 "[ . 1]" 1
94 1 1 DG H1' 1 1 DG H2' 2.682 2.280 3.487 3.012 3.009 3.017 . 0 0 "[ . 1]" 1
95 1 2 DT H1' 1 2 DT H2' 2.530 2.151 3.289 3.014 3.013 3.017 . 0 0 "[ . 1]" 1
96 1 3 DC H1' 1 3 DC H2' 2.792 2.373 3.630 3.001 2.994 3.006 . 0 0 "[ . 1]" 1
97 1 4 DG H1' 1 4 DG H2' 2.512 2.135 3.266 3.034 3.031 3.036 . 0 0 "[ . 1]" 1
98 1 5 DG H1' 1 5 DG H2' 2.506 2.130 3.258 3.015 3.014 3.019 . 0 0 "[ . 1]" 1
99 1 6 DC H1' 1 6 DC Q2' 2.712 2.305 3.526 2.265 2.263 2.268 0.042 6 0 "[ . 1]" 1
100 1 7 DT H1' 1 7 DT H2' 2.629 2.235 3.418 3.005 3.004 3.006 . 0 0 "[ . 1]" 1
101 1 8 DG H1' 1 8 DG H2' 2.646 2.249 3.440 3.014 3.012 3.017 . 0 0 "[ . 1]" 1
102 2 1 DC H1' 2 1 DC H2' 2.569 2.184 3.340 2.980 2.973 2.987 . 0 0 "[ . 1]" 1
103 2 2 DA H1' 2 2 DA H3' 3.144 2.672 4.087 3.895 3.892 3.900 . 0 0 "[ . 1]" 1
104 2 3 DG H1' 2 3 DG H3' 3.216 2.734 4.181 3.827 3.818 3.842 . 0 0 "[ . 1]" 1
105 2 4 DC H1' 2 4 DC H3' 3.422 2.909 4.449 3.878 3.863 3.910 . 0 0 "[ . 1]" 1
106 2 6 DG H1' 2 6 DG H3' 2.918 2.480 3.793 3.854 3.848 3.859 0.066 3 0 "[ . 1]" 1
107 2 7 DA H1' 2 7 DA H3' 2.941 2.500 3.823 3.852 3.849 3.859 0.036 4 0 "[ . 1]" 1
108 2 8 DC H1' 2 8 DC H3' 3.298 2.803 4.287 3.905 3.901 3.908 . 0 0 "[ . 1]" 1
109 1 2 DT H1' 1 2 DT H3' 3.195 2.716 4.153 3.891 3.886 3.894 . 0 0 "[ . 1]" 1
110 1 3 DC H1' 1 3 DC H3' 3.452 2.934 4.488 3.940 3.925 3.956 . 0 0 "[ . 1]" 1
111 1 5 DG H1' 1 5 DG H3' 3.355 2.852 4.361 3.881 3.874 3.887 . 0 0 "[ . 1]" 1
112 1 7 DT H1' 1 7 DT H3' 3.425 2.911 4.453 3.923 3.920 3.928 . 0 0 "[ . 1]" 1
113 1 8 DG H1' 1 8 DG H3' 3.233 2.748 4.203 3.888 3.874 3.896 . 0 0 "[ . 1]" 1
114 2 2 DA H1' 2 2 DA H4' 2.758 2.344 3.585 3.327 3.319 3.335 . 0 0 "[ . 1]" 1
115 2 3 DG H1' 2 3 DG H4' 2.631 2.236 3.420 3.021 2.985 3.058 . 0 0 "[ . 1]" 1
116 2 4 DC H1' 2 4 DC H4' 2.759 2.345 3.587 3.358 3.341 3.383 . 0 0 "[ . 1]" 1
117 2 5 DC H1' 2 5 DC H4' 2.676 2.275 3.479 3.429 3.406 3.471 . 0 0 "[ . 1]" 1
118 2 6 DG H1' 2 6 DG H4' 2.607 2.216 3.389 2.998 2.968 3.012 . 0 0 "[ . 1]" 1
119 2 7 DA H1' 2 7 DA H4' 2.751 2.338 3.576 3.307 3.299 3.312 . 0 0 "[ . 1]" 1
120 2 8 DC H1' 2 8 DC H4' 2.503 2.128 3.254 2.841 2.780 2.869 . 0 0 "[ . 1]" 1
121 1 1 DG H1' 1 1 DG H4' 3.114 2.647 4.048 2.833 2.758 2.910 . 0 0 "[ . 1]" 1
122 1 2 DT H1' 1 2 DT H4' 2.649 2.252 3.444 3.313 3.301 3.320 . 0 0 "[ . 1]" 1
123 1 3 DC H1' 1 3 DC H4' 2.591 2.202 3.368 3.350 3.327 3.377 0.009 5 0 "[ . 1]" 1
124 1 4 DG H1' 1 4 DG H4' 3.010 2.558 3.913 3.028 2.993 3.066 . 0 0 "[ . 1]" 1
125 1 5 DG H1' 1 5 DG H4' 2.809 2.388 3.652 3.329 3.320 3.335 . 0 0 "[ . 1]" 1
126 1 6 DC H1' 1 6 DC H4' 2.639 2.243 3.431 3.347 3.326 3.370 . 0 0 "[ . 1]" 1
127 1 7 DT H1' 1 7 DT H4' 2.724 2.315 3.541 3.360 3.354 3.366 . 0 0 "[ . 1]" 1
128 1 8 DG H1' 1 8 DG H4' 2.841 2.415 3.693 3.392 3.344 3.411 . 0 0 "[ . 1]" 1
129 2 1 DC H1' 2 1 DC H4' 2.905 2.469 3.776 3.527 3.460 3.558 . 0 0 "[ . 1]" 1
130 2 2 DA H1' 2 2 DA Q5' 4.044 3.437 5.857 4.300 4.295 4.305 . 0 0 "[ . 1]" 1
131 2 5 DC H1' 2 5 DC Q5' 3.407 2.896 5.029 4.311 4.307 4.319 . 0 0 "[ . 1]" 1
132 2 7 DA H1' 2 7 DA Q5' 3.189 3.144 4.746 4.293 4.289 4.296 . 0 0 "[ . 1]" 1
133 2 8 DC H1' 2 8 DC Q5' 3.948 3.356 5.732 4.171 4.153 4.186 . 0 0 "[ . 1]" 1
134 1 3 DC H1' 1 3 DC Q5' 3.580 3.043 5.254 4.293 4.286 4.299 . 0 0 "[ . 1]" 1
135 1 6 DC H1' 1 6 DC Q5' 3.692 3.138 5.400 4.302 4.295 4.308 . 0 0 "[ . 1]" 1
136 1 7 DT H1' 1 7 DT Q5' 3.360 2.856 4.968 4.299 4.295 4.303 . 0 0 "[ . 1]" 1
137 2 2 DA H1' 2 2 DA H2'' 2.194 . 3.352 2.317 2.315 2.320 . 0 0 "[ . 1]" 1
138 2 2 DA H1' 2 2 DA H2 3.963 3.369 5.152 4.520 4.511 4.530 . 0 0 "[ . 1]" 1
139 2 2 DA H2' 2 2 DA H2'' 1.812 . 2.852 1.797 1.796 1.798 . 0 0 "[ . 1]" 1
140 2 2 DA H2' 2 2 DA H3' 2.191 . 2.848 2.334 2.332 2.335 . 0 0 "[ . 1]" 1
141 2 2 DA H2'' 2 2 DA H3' 2.360 2.006 3.640 2.740 2.739 2.742 . 0 0 "[ . 1]" 1
142 2 2 DA H2' 2 2 DA H4' 3.196 2.717 4.155 3.895 3.891 3.898 . 0 0 "[ . 1]" 1
143 2 2 DA H2'' 2 2 DA H4' 3.409 2.898 4.932 3.956 3.947 3.961 . 0 0 "[ . 1]" 1
144 2 2 DA H3' 2 2 DA H4' 2.354 2.001 3.060 2.788 2.787 2.790 . 0 0 "[ . 1]" 1
145 2 2 DA H4' 2 2 DA Q5' 2.138 . 3.379 2.180 2.178 2.182 . 0 0 "[ . 1]" 1
146 2 2 DA H3' 2 2 DA Q5' 2.808 2.387 4.250 2.522 2.505 2.535 . 0 0 "[ . 1]" 1
147 2 3 DG H1' 2 3 DG H2'' 2.215 . 3.379 2.351 2.347 2.355 . 0 0 "[ . 1]" 1
148 2 3 DG H2'' 2 3 DG H4' 3.065 2.605 4.484 3.886 3.875 3.890 . 0 0 "[ . 1]" 1
149 2 3 DG H2' 2 3 DG H4' 3.135 2.665 4.076 3.878 3.873 3.886 . 0 0 "[ . 1]" 1
150 2 3 DG H3' 2 3 DG H4' 2.262 . 2.941 2.849 2.845 2.857 . 0 0 "[ . 1]" 1
151 2 3 DG H4' 2 3 DG Q5' 1.836 . 2.987 2.188 2.185 2.190 . 0 0 "[ . 1]" 1
152 2 3 DG H2' 2 3 DG Q5' 2.734 2.604 4.154 3.802 3.795 3.818 . 0 0 "[ . 1]" 1
153 2 3 DG H2'' 2 3 DG Q5' 3.381 2.874 5.495 4.539 4.531 4.544 . 0 0 "[ . 1]" 1
154 2 4 DC Q5' 2 4 DC H6 3.529 3.000 5.088 3.446 3.414 3.481 . 0 0 "[ . 1]" 1
155 2 4 DC H1' 2 4 DC H2'' 2.173 . 3.425 2.324 2.310 2.331 . 0 0 "[ . 1]" 1
156 2 4 DC H2'' 2 4 DC H3' 2.568 2.183 3.838 2.728 2.721 2.746 . 0 0 "[ . 1]" 1
157 2 4 DC H2'' 2 4 DC H4' 3.567 3.032 5.137 3.997 3.955 4.015 . 0 0 "[ . 1]" 1
158 2 4 DC H2' 2 4 DC H4' 2.957 2.513 3.844 3.870 3.858 3.897 0.053 2 0 "[ . 1]" 1
159 2 4 DC H3' 2 4 DC H4' 2.215 . 2.879 2.766 2.759 2.781 . 0 0 "[ . 1]" 1
160 2 4 DC H2' 2 4 DC Q5' 3.091 2.627 4.618 3.568 3.536 3.654 . 0 0 "[ . 1]" 1
161 2 4 DC H2' 2 4 DC H5 3.529 3.000 4.588 4.347 4.300 4.376 . 0 0 "[ . 1]" 1
162 2 4 DC H3' 2 4 DC Q5' 2.630 2.236 4.019 2.468 2.458 2.483 . 0 0 "[ . 1]" 1
163 2 5 DC H1' 2 5 DC H2'' 2.207 . 3.469 2.293 2.285 2.300 . 0 0 "[ . 1]" 1
164 2 5 DC H2' 2 5 DC H2'' 2.195 . 3.453 1.799 1.798 1.801 0.068 4 0 "[ . 1]" 1
165 2 5 DC H2' 2 5 DC H3' 2.299 . 2.989 2.321 2.315 2.325 . 0 0 "[ . 1]" 1
166 2 5 DC H2'' 2 5 DC H3' 2.648 2.251 3.942 2.778 2.772 2.787 . 0 0 "[ . 1]" 1
167 2 5 DC H2'' 2 5 DC H4' 2.610 2.219 3.893 3.911 3.900 3.916 0.023 8 0 "[ . 1]" 1
168 2 5 DC H3' 2 5 DC H4' 2.217 . 2.882 2.792 2.788 2.794 . 0 0 "[ . 1]" 1
169 2 5 DC H2' 2 5 DC H5 3.303 2.808 4.294 4.187 4.168 4.206 . 0 0 "[ . 1]" 1
170 2 6 DG H1' 2 6 DG H2'' 2.244 . 3.517 2.332 2.328 2.336 . 0 0 "[ . 1]" 1
171 2 6 DG H2'' 2 6 DG H3' 2.170 . 3.321 2.779 2.776 2.782 . 0 0 "[ . 1]" 1
172 2 6 DG H2' 2 6 DG H3' 2.032 . 2.642 2.318 2.316 2.319 . 0 0 "[ . 1]" 1
173 2 6 DG H2' 2 6 DG H4' 3.019 2.566 3.925 3.890 3.885 3.892 . 0 0 "[ . 1]" 1
174 2 6 DG H3' 2 6 DG H4' 2.144 . 2.787 2.857 2.854 2.862 0.075 9 0 "[ . 1]" 1
175 2 6 DG H4' 2 6 DG Q5' 2.344 2.114 3.647 2.182 2.181 2.183 . 0 0 "[ . 1]" 1
176 2 6 DG H3' 2 6 DG Q5' 3.198 2.718 4.757 2.522 2.491 2.534 0.227 2 0 "[ . 1]" 1
177 2 7 DA H1' 2 7 DA H2'' 2.159 . 3.307 2.334 2.331 2.338 . 0 0 "[ . 1]" 1
178 2 7 DA H1' 2 7 DA H2 3.945 3.353 5.128 4.476 4.466 4.490 . 0 0 "[ . 1]" 1
179 2 7 DA H2' 2 7 DA H2'' 1.815 . 2.859 1.802 1.800 1.802 . 0 0 "[ . 1]" 1
180 2 7 DA H2' 2 7 DA H3' 2.104 . 2.735 2.364 2.361 2.366 . 0 0 "[ . 1]" 1
181 2 7 DA H2'' 2 7 DA H3' 2.501 2.126 3.751 2.723 2.720 2.726 . 0 0 "[ . 1]" 1
182 2 7 DA H3' 2 7 DA Q5' 2.378 2.021 3.691 2.501 2.482 2.521 . 0 0 "[ . 1]" 1
183 2 7 DA H2'' 2 7 DA H4' 3.119 2.651 4.555 3.999 3.993 4.003 . 0 0 "[ . 1]" 1
184 2 7 DA H2' 2 7 DA H4' 3.187 2.709 4.143 3.863 3.857 3.870 . 0 0 "[ . 1]" 1
185 2 7 DA H4' 2 7 DA Q5' 2.000 . 3.200 2.184 2.181 2.185 . 0 0 "[ . 1]" 1
186 2 8 DC H1' 2 8 DC H2'' 2.152 . 3.298 2.273 2.269 2.280 . 0 0 "[ . 1]" 1
187 2 8 DC H2' 2 8 DC H3' 2.280 . 2.964 2.302 2.287 2.309 . 0 0 "[ . 1]" 1
188 2 8 DC H2'' 2 8 DC H3' 2.783 2.366 4.118 2.989 2.967 2.996 . 0 0 "[ . 1]" 1
189 2 8 DC H2'' 2 8 DC H4' 3.046 2.589 4.460 3.061 3.011 3.159 . 0 0 "[ . 1]" 1
190 2 8 DC H2' 2 8 DC H4' 3.253 2.765 4.229 3.839 3.829 3.852 . 0 0 "[ . 1]" 1
191 2 8 DC H4' 2 8 DC Q5' 2.162 . 3.411 2.188 2.187 2.190 . 0 0 "[ . 1]" 1
192 1 1 DG H1' 1 1 DG H2'' 2.412 2.050 3.636 2.322 2.317 2.330 . 0 0 "[ . 1]" 1
193 1 1 DG H2'' 1 1 DG H4' 3.018 2.565 4.423 3.663 3.610 3.716 . 0 0 "[ . 1]" 1
194 1 1 DG H2' 1 1 DG H4' 3.065 2.605 3.984 3.907 3.900 3.915 . 0 0 "[ . 1]" 1
195 1 1 DG H3' 1 1 DG Q5' 2.830 2.658 4.279 2.567 2.528 2.610 0.130 8 0 "[ . 1]" 1
196 1 1 DG H4' 1 1 DG Q5' 2.367 2.122 3.677 2.193 2.191 2.194 . 0 0 "[ . 1]" 1
197 1 2 DT H1' 1 2 DT H2'' 2.156 . 3.403 2.319 2.316 2.322 . 0 0 "[ . 1]" 1
198 1 2 DT H2' 1 2 DT H2'' 1.781 . 2.915 1.798 1.797 1.798 . 0 0 "[ . 1]" 1
199 1 2 DT H2' 1 2 DT H3' 2.176 . 2.829 2.338 2.336 2.340 . 0 0 "[ . 1]" 1
200 1 2 DT H2'' 1 2 DT H3' 2.353 . 3.559 2.744 2.742 2.746 . 0 0 "[ . 1]" 1
201 1 2 DT H2'' 1 2 DT H4' 3.248 2.761 4.722 3.956 3.953 3.961 . 0 0 "[ . 1]" 1
202 1 2 DT H2' 1 2 DT H4' 3.255 2.767 4.231 3.892 3.889 3.895 . 0 0 "[ . 1]" 1
203 1 2 DT H3' 1 2 DT H4' 2.398 2.038 3.117 2.788 2.785 2.790 . 0 0 "[ . 1]" 1
204 1 2 DT H4' 1 2 DT Q5' 1.949 . 3.134 2.163 2.160 2.166 . 0 0 "[ . 1]" 1
205 1 2 DT H2' 1 2 DT Q5' 3.277 2.785 4.860 3.680 3.669 3.686 . 0 0 "[ . 1]" 1
206 1 2 DT H6 1 2 DT M7 2.612 2.220 3.396 2.380 2.370 2.384 . 0 0 "[ . 1]" 1
207 1 3 DC H1' 1 3 DC H2'' 2.221 . 3.387 2.298 2.294 2.302 . 0 0 "[ . 1]" 1
208 1 3 DC H2' 1 3 DC H2'' 1.809 . 2.852 1.794 1.793 1.795 . 0 0 "[ . 1]" 1
209 1 3 DC H2' 1 3 DC H3' 2.144 . 2.787 2.329 2.322 2.335 . 0 0 "[ . 1]" 1
210 1 3 DC H2'' 1 3 DC H3' 2.379 2.022 3.593 2.759 2.750 2.767 . 0 0 "[ . 1]" 1
211 1 3 DC H2'' 1 3 DC H4' 2.503 2.128 3.754 3.893 3.884 3.902 0.148 2 0 "[ . 1]" 1
212 1 3 DC H3' 1 3 DC H4' 2.216 . 2.881 2.786 2.783 2.789 . 0 0 "[ . 1]" 1
213 1 4 DG H1' 1 4 DG H2'' 2.338 . 3.539 2.354 2.348 2.358 . 0 0 "[ . 1]" 1
214 1 4 DG H2' 1 4 DG H3' 2.049 . 2.664 2.354 2.352 2.358 . 0 0 "[ . 1]" 1
215 1 4 DG H2' 1 4 DG H4' 2.986 2.538 3.882 3.870 3.863 3.877 . 0 0 "[ . 1]" 1
216 1 4 DG H3' 1 4 DG H4' 2.145 . 2.788 2.836 2.830 2.844 0.056 7 0 "[ . 1]" 1
217 1 5 DG H1' 1 5 DG H2'' 2.306 . 3.598 2.323 2.320 2.326 . 0 0 "[ . 1]" 1
218 1 5 DG H2' 1 5 DG H2'' 1.746 . 2.870 1.797 1.796 1.799 . 0 0 "[ . 1]" 1
219 1 5 DG H2'' 1 5 DG H3' 2.472 2.101 3.714 2.732 2.728 2.737 . 0 0 "[ . 1]" 1
220 1 5 DG H3' 1 5 DG H4' 2.260 . 2.938 2.779 2.775 2.782 . 0 0 "[ . 1]" 1
221 1 5 DG H3' 1 5 DG Q5' 2.134 . 3.374 2.478 2.448 2.499 . 0 0 "[ . 1]" 1
222 1 5 DG H2'' 1 5 DG H4' 3.208 2.727 4.670 3.977 3.963 3.984 . 0 0 "[ . 1]" 1
223 1 6 DC Q2' 1 6 DC H3' 2.949 2.507 3.834 2.235 2.232 2.237 0.275 9 0 "[ . 1]" 1
224 1 6 DC H3' 1 6 DC Q5' 3.159 2.685 4.707 2.436 2.416 2.446 0.269 10 0 "[ . 1]" 1
225 1 6 DC Q2' 1 6 DC H4' 3.103 2.638 4.034 3.498 3.495 3.500 . 0 0 "[ . 1]" 1
226 1 6 DC H3' 1 6 DC H4' 3.040 2.584 3.952 2.760 2.755 2.765 . 0 0 "[ . 1]" 1
227 1 6 DC Q2' 1 6 DC Q5' . 2.491 3.753 3.365 3.352 3.380 . 0 0 "[ . 1]" 1
228 1 7 DT H1' 1 7 DT H2'' 2.150 . 3.395 2.307 2.306 2.309 . 0 0 "[ . 1]" 1
229 1 7 DT H2' 1 7 DT H2'' 1.778 . 2.911 1.796 1.795 1.797 . 0 0 "[ . 1]" 1
230 1 7 DT H2' 1 7 DT H4' 3.029 2.575 3.938 3.917 3.915 3.920 . 0 0 "[ . 1]" 1
231 1 7 DT H3' 1 7 DT Q5' 2.471 2.246 3.812 2.521 2.512 2.531 . 0 0 "[ . 1]" 1
232 1 7 DT H6 1 7 DT M7 2.680 2.278 3.484 2.372 2.353 2.382 . 0 0 "[ . 1]" 1
233 1 8 DG H1' 1 8 DG H2'' 2.184 . 3.339 2.323 2.321 2.327 . 0 0 "[ . 1]" 1
234 1 8 DG H2' 1 8 DG H2'' 1.827 . 2.875 1.799 1.798 1.800 . 0 0 "[ . 1]" 1
235 1 8 DG H2' 1 8 DG H3' 2.478 2.106 3.221 2.324 2.319 2.326 . 0 0 "[ . 1]" 1
236 1 8 DG H2'' 1 8 DG H3' 2.744 2.332 4.067 2.722 2.715 2.725 . 0 0 "[ . 1]" 1
237 1 8 DG H2'' 1 8 DG H4' 3.034 2.579 4.444 3.997 3.984 4.006 . 0 0 "[ . 1]" 1
238 1 8 DG H3' 1 8 DG H4' 2.726 2.317 3.544 2.766 2.760 2.775 . 0 0 "[ . 1]" 1
239 2 1 DC H1' 2 1 DC H2'' 2.316 . 3.611 2.289 2.284 2.294 . 0 0 "[ . 1]" 1
240 2 1 DC H2' 2 1 DC H2'' 1.902 . 2.973 1.795 1.794 1.797 . 0 0 "[ . 1]" 1
241 2 1 DC H2' 2 1 DC H3' 2.328 . 3.026 2.329 2.325 2.335 . 0 0 "[ . 1]" 1
242 2 1 DC H2'' 2 1 DC H3' 2.798 2.378 4.137 2.763 2.758 2.769 . 0 0 "[ . 1]" 1
243 2 1 DC H3' 2 1 DC H4' 2.804 2.383 3.645 2.765 2.753 2.783 . 0 0 "[ . 1]" 1
244 2 1 DC H3' 2 1 DC Q5' 2.625 2.231 4.012 2.481 2.462 2.513 . 0 0 "[ . 1]" 1
245 2 1 DC H2' 2 1 DC H4' 3.342 2.841 4.345 3.936 3.926 3.943 . 0 0 "[ . 1]" 1
246 2 1 DC H4' 2 1 DC Q5' 2.306 . 3.598 2.188 2.186 2.190 . 0 0 "[ . 1]" 1
247 2 2 DA H1' 2 3 DG H8 3.093 2.629 4.021 3.492 3.436 3.541 . 0 0 "[ . 1]" 1
248 2 4 DC H1' 2 5 DC H6 3.309 2.813 4.302 3.609 3.530 3.708 . 0 0 "[ . 1]" 1
249 2 3 DG H1' 2 4 DC H5 3.191 2.712 4.148 3.978 3.926 4.048 . 0 0 "[ . 1]" 1
250 2 3 DG H1' 2 4 DC H6 2.876 2.445 3.739 3.437 3.365 3.506 . 0 0 "[ . 1]" 1
251 2 5 DC H1' 2 6 DG H8 3.420 2.907 4.446 4.017 3.944 4.175 . 0 0 "[ . 1]" 1
252 2 7 DA H1' 2 8 DC H6 3.126 2.657 4.064 3.212 3.167 3.253 . 0 0 "[ . 1]" 1
253 2 7 DA H2 2 8 DC H1' 3.507 2.981 4.559 3.906 3.859 4.000 . 0 0 "[ . 1]" 1
254 2 6 DG H1' 2 7 DA H8 2.739 2.328 3.561 3.579 3.568 3.590 0.029 9 0 "[ . 1]" 1
255 1 1 DG H1' 1 2 DT H6 3.194 2.715 4.152 4.054 3.963 4.121 . 0 0 "[ . 1]" 1
256 1 2 DT H1' 1 3 DC H6 3.170 2.695 4.121 3.379 3.318 3.428 . 0 0 "[ . 1]" 1
257 1 3 DC H1' 1 4 DG H8 3.565 3.030 4.635 4.439 4.258 4.540 . 0 0 "[ . 1]" 1
258 1 4 DG H1' 1 5 DG H8 2.828 2.404 3.676 3.662 3.623 3.691 0.015 8 0 "[ . 1]" 1
259 1 5 DG H1' 1 6 DC H5 3.135 2.665 4.076 3.877 3.828 3.944 . 0 0 "[ . 1]" 1
260 1 5 DG H1' 1 6 DC H6 2.993 2.544 3.891 3.192 3.140 3.269 . 0 0 "[ . 1]" 1
261 1 7 DT H1' 1 8 DG H8 3.704 3.148 4.815 3.865 3.803 3.918 . 0 0 "[ . 1]" 1
262 1 6 DC H1' 1 7 DT H6 3.899 3.314 5.069 3.705 3.626 3.802 . 0 0 "[ . 1]" 1
263 2 3 DG H2' 2 4 DC H5 3.124 2.655 4.061 3.044 2.977 3.087 . 0 0 "[ . 1]" 1
264 2 2 DA H2' 2 3 DG H8 3.095 2.631 4.024 3.256 3.164 3.351 . 0 0 "[ . 1]" 1
265 2 4 DC H2' 2 5 DC H6 3.032 2.577 3.942 3.955 3.922 3.977 0.035 2 0 "[ . 1]" 1
266 2 3 DG H2' 2 4 DC H6 3.139 2.668 4.081 3.904 3.877 3.996 . 0 0 "[ . 1]" 1
267 2 4 DC H2' 2 5 DC H5 3.023 2.570 3.930 3.021 2.982 3.069 . 0 0 "[ . 1]" 1
268 2 5 DC H2' 2 6 DG H8 2.823 2.400 3.670 3.314 3.170 3.462 . 0 0 "[ . 1]" 1
269 2 7 DA H2' 2 8 DC H6 2.948 2.506 3.832 3.590 3.545 3.630 . 0 0 "[ . 1]" 1
270 2 6 DG H2' 2 7 DA H8 2.889 2.456 3.756 3.371 3.327 3.426 . 0 0 "[ . 1]" 1
271 2 7 DA H2' 2 8 DC H5 3.284 2.791 4.269 3.431 3.385 3.499 . 0 0 "[ . 1]" 1
272 1 1 DG H2' 1 2 DT H6 2.583 2.196 3.358 3.216 3.155 3.291 . 0 0 "[ . 1]" 1
273 1 2 DT H2' 1 3 DC H6 2.873 2.442 3.735 3.682 3.623 3.741 0.006 1 0 "[ . 1]" 1
274 1 3 DC H2' 1 4 DG H8 2.878 2.446 3.741 3.658 3.454 3.767 0.026 4 0 "[ . 1]" 1
275 1 2 DT H2' 1 3 DC H5 3.032 2.577 3.942 2.945 2.820 3.052 . 0 0 "[ . 1]" 1
276 1 5 DG H2' 1 6 DC H5 2.949 2.507 3.834 2.819 2.795 2.874 . 0 0 "[ . 1]" 1
277 1 5 DG H2' 1 6 DC H6 2.786 2.368 3.622 3.634 3.617 3.659 0.037 9 0 "[ . 1]" 1
278 1 7 DT H2' 1 8 DG H8 2.945 2.503 3.828 3.555 3.471 3.608 . 0 0 "[ . 1]" 1
279 2 1 DC H2' 2 2 DA H8 2.902 2.467 3.773 3.268 3.204 3.323 . 0 0 "[ . 1]" 1
280 2 3 DG H3' 2 4 DC H6 4.032 3.427 5.242 4.748 4.713 4.799 . 0 0 "[ . 1]" 1
281 2 2 DA H3' 2 3 DG H8 4.242 3.606 5.515 4.899 4.854 4.954 . 0 0 "[ . 1]" 1
282 2 5 DC H3' 2 6 DG H8 3.843 3.267 4.996 4.820 4.623 4.953 . 0 0 "[ . 1]" 1
283 1 2 DT H3' 1 3 DC H6 3.734 3.174 4.854 4.853 4.820 4.875 0.021 4 0 "[ . 1]" 1
284 1 5 DG H3' 1 6 DC H6 3.703 3.148 4.814 4.699 4.675 4.743 . 0 0 "[ . 1]" 1
285 1 7 DT H3' 1 8 DG H8 4.056 3.448 5.273 4.678 4.634 4.718 . 0 0 "[ . 1]" 1
286 2 1 DC H3' 2 2 DA H8 3.404 2.893 4.425 4.435 4.404 4.463 0.038 8 0 "[ . 1]" 1
287 2 2 DA H1' 2 3 DG Q5' 2.888 2.455 4.754 2.748 2.689 2.828 . 0 0 "[ . 1]" 1
288 2 2 DA H1' 2 3 DG H4' 3.777 3.210 4.910 4.292 4.227 4.348 . 0 0 "[ . 1]" 1
289 2 7 DA H1' 2 8 DC H4' 3.812 3.240 4.956 4.728 4.644 4.808 . 0 0 "[ . 1]" 1
290 2 7 DA H1' 2 8 DC Q5' 3.071 2.610 4.992 3.228 3.182 3.304 . 0 0 "[ . 1]" 1
291 1 1 DG H1' 1 2 DT Q5' 2.885 2.452 4.750 2.398 2.341 2.450 0.111 6 0 "[ . 1]" 1
292 2 2 DA H8 2 3 DG H8 3.926 3.337 5.104 4.182 4.060 4.325 . 0 0 "[ . 1]" 1
293 2 3 DG H8 2 4 DC H5 3.363 2.859 4.372 4.134 4.036 4.209 . 0 0 "[ . 1]" 1
294 2 4 DC H6 2 5 DC H5 3.396 2.887 4.415 4.244 4.114 4.432 0.017 2 0 "[ . 1]" 1
295 2 7 DA H8 2 8 DC H5 3.153 2.680 4.099 3.607 3.572 3.666 . 0 0 "[ . 1]" 1
296 2 7 DA H8 2 8 DC H6 3.699 3.144 4.809 4.828 4.800 4.843 0.034 9 0 "[ . 1]" 1
297 1 2 DT H6 1 3 DC H5 3.921 3.333 5.097 3.683 3.580 3.750 . 0 0 "[ . 1]" 1
298 1 5 DG H8 1 6 DC H5 3.258 2.769 4.235 3.631 3.556 3.724 . 0 0 "[ . 1]" 1
299 2 2 DA H2'' 2 3 DG H8 2.699 2.294 4.009 2.280 2.261 2.308 0.033 4 0 "[ . 1]" 1
300 2 1 DC H2'' 2 2 DA Q5' 2.906 2.470 5.278 3.119 3.029 3.207 . 0 0 "[ . 1]" 1
301 2 3 DG H2'' 2 4 DC H5 2.794 2.375 4.132 2.466 2.424 2.524 . 0 0 "[ . 1]" 1
302 2 3 DG H2'' 2 4 DC H6 2.625 2.231 3.912 2.218 2.201 2.293 0.030 7 0 "[ . 1]" 1
303 2 2 DA H2'' 2 3 DG Q5' 3.250 2.763 5.725 3.259 3.215 3.332 . 0 0 "[ . 1]" 1
304 2 4 DC H2'' 2 5 DC Q5' 3.584 3.046 6.159 3.542 3.434 3.582 . 0 0 "[ . 1]" 1
305 2 4 DC H2'' 2 5 DC H6 2.367 2.012 3.577 2.364 2.349 2.389 . 0 0 "[ . 1]" 1
306 2 3 DG H4' 2 4 DC Q5' 2.553 2.170 4.319 3.657 3.635 3.694 . 0 0 "[ . 1]" 1
307 2 5 DC H2'' 2 6 DG H8 2.872 2.441 4.234 2.414 2.381 2.467 0.060 8 0 "[ . 1]" 1
308 2 4 DC H2'' 2 5 DC H5 3.088 2.625 4.514 2.604 2.563 2.633 0.062 2 0 "[ . 1]" 1
309 2 6 DG H2'' 2 7 DA H8 2.439 2.073 3.671 2.086 2.066 2.125 0.007 1 0 "[ . 1]" 1
310 2 7 DA H2'' 2 8 DC H5 3.166 2.691 4.616 3.391 3.341 3.456 . 0 0 "[ . 1]" 1
311 1 1 DG H2'' 1 2 DT Q5' 2.806 2.385 5.148 2.311 2.283 2.334 0.102 2 0 "[ . 1]" 1
312 1 1 DG H2'' 1 2 DT H6 2.551 2.168 3.816 2.319 2.259 2.371 . 0 0 "[ . 1]" 1
313 1 2 DT H2'' 1 3 DC H5 2.797 2.377 4.136 2.778 2.633 2.873 . 0 0 "[ . 1]" 1
314 1 1 DG H2' 1 2 DT Q5' 2.721 2.313 4.537 3.903 3.889 3.918 . 0 0 "[ . 1]" 1
315 1 1 DG H1' 1 2 DT M7 4.189 3.561 5.446 3.936 3.892 4.009 . 0 0 "[ . 1]" 1
316 1 1 DG H8 1 2 DT M7 3.609 3.068 4.692 3.173 3.106 3.312 . 0 0 "[ . 1]" 1
317 1 2 DT M7 1 3 DC H5 4.343 3.692 5.646 4.027 3.953 4.117 . 0 0 "[ . 1]" 1
318 1 2 DT H2'' 1 3 DC H6 2.396 2.037 3.615 2.194 2.151 2.221 . 0 0 "[ . 1]" 1
319 1 4 DG H2'' 1 5 DG H8 2.898 2.463 4.267 2.404 2.383 2.416 0.080 7 0 "[ . 1]" 1
320 1 3 DC H2'' 1 4 DG H8 2.824 2.400 4.171 2.718 2.499 2.837 . 0 0 "[ . 1]" 1
321 1 5 DG H2'' 1 6 DC H5 2.889 2.456 5.256 2.574 2.525 2.680 . 0 0 "[ . 1]" 1
322 1 5 DG H2'' 1 6 DC H6 2.383 2.026 3.598 2.064 2.047 2.089 . 0 0 "[ . 1]" 1
323 1 6 DC Q2' 1 7 DT H6 2.307 . 3.499 2.483 2.446 2.510 . 0 0 "[ . 1]" 1
324 1 6 DC Q2' 1 7 DT M7 3.357 2.853 4.864 1.778 1.754 1.811 1.099 4 10 [***+-*****] 1
325 1 6 DC H3' 1 7 DT M7 3.724 3.165 4.841 3.859 3.810 3.884 . 0 0 "[ . 1]" 1
326 1 6 DC H6 1 7 DT M7 3.252 2.764 4.228 2.948 2.890 3.026 . 0 0 "[ . 1]" 1
327 1 7 DT H2'' 1 8 DG H8 2.611 2.219 3.894 2.215 2.209 2.230 0.010 8 0 "[ . 1]" 1
328 1 6 DC H1' 1 7 DT M7 4.356 3.703 5.663 3.379 3.335 3.480 0.368 7 0 "[ . 1]" 1
329 1 6 DC H5 1 7 DT M7 3.591 3.052 4.668 3.742 3.709 3.768 . 0 0 "[ . 1]" 1
330 2 1 DC H2'' 2 2 DA H8 2.832 2.407 4.182 2.379 2.359 2.396 0.048 8 0 "[ . 1]" 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 48
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 0.000 0.000 . 0 "[ . 1]"
1 2 DT 0.000 0.000 . 0 "[ . 1]"
1 3 DC 0.000 0.000 . 0 "[ . 1]"
1 4 DG 0.000 0.000 . 0 "[ . 1]"
1 5 DG 0.000 0.000 . 0 "[ . 1]"
1 6 DC 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DG 0.000 0.000 . 0 "[ . 1]"
2 1 DC 0.000 0.000 . 0 "[ . 1]"
2 2 DA 0.000 0.000 . 0 "[ . 1]"
2 3 DG 0.000 0.000 . 0 "[ . 1]"
2 4 DC 0.000 0.000 . 0 "[ . 1]"
2 5 DC 0.000 0.000 . 0 "[ . 1]"
2 6 DG 0.000 0.000 . 0 "[ . 1]"
2 7 DA 0.000 0.000 . 0 "[ . 1]"
2 8 DC 0.000 0.000 . 0 "[ . 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 1 DG N1 2 8 DC N3 2.870 2.670 3.070 2.858 2.856 2.860 . 0 0 "[ . 1]" 2
2 1 1 DG H1 2 8 DC N3 1.860 . 2.060 1.870 1.868 1.872 . 0 0 "[ . 1]" 2
3 1 1 DG O6 2 8 DC N4 2.810 2.610 3.010 2.809 2.807 2.811 . 0 0 "[ . 1]" 2
4 1 1 DG N2 2 8 DC O2 2.810 2.610 3.010 2.801 2.797 2.805 . 0 0 "[ . 1]" 2
5 1 1 DG N2 2 8 DC N3 3.580 3.380 3.780 3.577 3.575 3.580 . 0 0 "[ . 1]" 2
6 1 1 DG O6 2 8 DC N3 3.630 3.430 3.830 3.623 3.622 3.625 . 0 0 "[ . 1]" 2
7 1 2 DT N3 2 7 DA N1 2.920 2.720 3.120 2.883 2.882 2.885 . 0 0 "[ . 1]" 2
8 1 2 DT H3 2 7 DA N1 1.810 . 2.010 1.857 1.856 1.859 . 0 0 "[ . 1]" 2
9 1 2 DT O4 2 7 DA N6 2.890 2.690 3.090 2.889 2.885 2.890 . 0 0 "[ . 1]" 2
10 1 2 DT O2 2 7 DA H2 2.940 2.740 3.140 2.945 2.942 2.950 . 0 0 "[ . 1]" 2
11 1 2 DT O4 2 7 DA N1 3.690 3.490 3.890 3.673 3.671 3.675 . 0 0 "[ . 1]" 2
12 1 2 DT O2 2 7 DA N1 3.670 3.470 3.870 3.653 3.651 3.655 . 0 0 "[ . 1]" 2
13 1 3 DC N3 2 6 DG N1 2.870 2.670 3.070 2.867 2.864 2.870 . 0 0 "[ . 1]" 2
14 1 3 DC N3 2 6 DG H1 1.860 . 2.060 1.862 1.859 1.865 . 0 0 "[ . 1]" 2
15 1 3 DC N4 2 6 DG O6 2.810 2.610 3.010 2.806 2.803 2.809 . 0 0 "[ . 1]" 2
16 1 3 DC O2 2 6 DG N2 2.810 2.610 3.010 2.813 2.810 2.816 . 0 0 "[ . 1]" 2
17 1 3 DC N3 2 6 DG N2 3.580 3.380 3.780 3.574 3.572 3.576 . 0 0 "[ . 1]" 2
18 1 3 DC N3 2 6 DG O6 3.630 3.430 3.830 3.627 3.625 3.630 . 0 0 "[ . 1]" 2
19 1 4 DG N1 2 5 DC N3 2.870 2.670 3.070 2.856 2.851 2.859 . 0 0 "[ . 1]" 2
20 1 4 DG H1 2 5 DC N3 1.860 . 2.060 1.872 1.868 1.875 . 0 0 "[ . 1]" 2
21 1 4 DG O6 2 5 DC N4 2.810 2.610 3.010 2.808 2.805 2.810 . 0 0 "[ . 1]" 2
22 1 4 DG N2 2 5 DC O2 2.810 2.610 3.010 2.821 2.818 2.824 . 0 0 "[ . 1]" 2
23 1 4 DG N2 2 5 DC N3 3.580 3.380 3.780 3.571 3.566 3.575 . 0 0 "[ . 1]" 2
24 1 4 DG O6 2 5 DC N3 3.630 3.430 3.830 3.620 3.618 3.622 . 0 0 "[ . 1]" 2
25 1 5 DG N1 2 4 DC N3 2.870 2.670 3.070 2.858 2.854 2.861 . 0 0 "[ . 1]" 2
26 1 5 DG H1 2 4 DC N3 1.860 . 2.060 1.864 1.858 1.869 . 0 0 "[ . 1]" 2
27 1 5 DG O6 2 4 DC N4 2.810 2.610 3.010 2.814 2.808 2.817 . 0 0 "[ . 1]" 2
28 1 5 DG N2 2 4 DC O2 2.810 2.610 3.010 2.800 2.796 2.806 . 0 0 "[ . 1]" 2
29 1 5 DG N2 2 4 DC N3 3.580 3.380 3.780 3.577 3.575 3.578 . 0 0 "[ . 1]" 2
30 1 5 DG O6 2 4 DC N3 3.630 3.430 3.830 3.620 3.618 3.622 . 0 0 "[ . 1]" 2
31 1 6 DC N3 2 3 DG N1 2.870 2.670 3.070 2.866 2.864 2.868 . 0 0 "[ . 1]" 2
32 1 6 DC N3 2 3 DG H1 1.860 . 2.060 1.859 1.857 1.860 . 0 0 "[ . 1]" 2
33 1 6 DC N4 2 3 DG O6 2.810 2.610 3.010 2.806 2.804 2.810 . 0 0 "[ . 1]" 2
34 1 6 DC O2 2 3 DG N2 2.810 2.610 3.010 2.806 2.801 2.814 . 0 0 "[ . 1]" 2
35 1 6 DC N3 2 3 DG N2 3.580 3.380 3.780 3.578 3.576 3.580 . 0 0 "[ . 1]" 2
36 1 6 DC N3 2 3 DG O6 3.630 3.430 3.830 3.624 3.622 3.626 . 0 0 "[ . 1]" 2
37 1 7 DT N3 2 2 DA N1 2.920 2.720 3.120 2.880 2.879 2.883 . 0 0 "[ . 1]" 2
38 1 7 DT H3 2 2 DA N1 1.810 . 2.010 1.856 1.855 1.858 . 0 0 "[ . 1]" 2
39 1 7 DT O4 2 2 DA N6 2.890 2.690 3.090 2.891 2.889 2.894 . 0 0 "[ . 1]" 2
40 1 7 DT O2 2 2 DA H2 2.940 2.740 3.140 2.946 2.942 2.951 . 0 0 "[ . 1]" 2
41 1 7 DT O4 2 2 DA N1 3.690 3.490 3.890 3.670 3.668 3.673 . 0 0 "[ . 1]" 2
42 1 7 DT O2 2 2 DA N1 3.670 3.470 3.870 3.653 3.650 3.656 . 0 0 "[ . 1]" 2
43 1 8 DG N1 2 1 DC N3 2.870 2.670 3.070 2.868 2.867 2.869 . 0 0 "[ . 1]" 2
44 1 8 DG H1 2 1 DC N3 1.860 . 2.060 1.861 1.860 1.863 . 0 0 "[ . 1]" 2
45 1 8 DG O6 2 1 DC N4 2.810 2.610 3.010 2.808 2.805 2.812 . 0 0 "[ . 1]" 2
46 1 8 DG N2 2 1 DC O2 2.810 2.610 3.010 2.810 2.807 2.813 . 0 0 "[ . 1]" 2
47 1 8 DG N2 2 1 DC N3 3.580 3.380 3.780 3.576 3.575 3.578 . 0 0 "[ . 1]" 2
48 1 8 DG O6 2 1 DC N3 3.630 3.430 3.830 3.626 3.625 3.628 . 0 0 "[ . 1]" 2
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 12:24:56 PM GMT (wattos1)