NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441151 |
2kal   |
16834 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kal
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 314
_Distance_constraint_stats_list.Viol_count 1750
_Distance_constraint_stats_list.Viol_total 5325.893
_Distance_constraint_stats_list.Viol_max 3.940
_Distance_constraint_stats_list.Viol_rms 0.3491
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1178
_Distance_constraint_stats_list.Viol_average_violations_only 0.2536
_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 2.779 0.134 12 0 "[ . 1 ]"
1 2 DC 7.808 0.234 8 0 "[ . 1 ]"
1 3 DG 6.074 0.255 2 0 "[ . 1 ]"
1 4 DA 17.709 0.461 7 0 "[ . 1 ]"
1 5 DG 13.865 0.307 11 0 "[ . 1 ]"
1 6 6MA 51.864 2.482 1 12 [+*-*********]
1 7 DT 57.477 2.482 1 12 [+*-*********]
1 8 DC 114.748 3.940 11 12 [******-***+*]
1 9 DT 125.659 3.940 11 12 [******-***+*]
1 10 DG 14.465 0.305 1 0 "[ . 1 ]"
1 11 DC 8.970 0.197 9 0 "[ . 1 ]"
1 12 DG 7.101 0.329 4 0 "[ . 1 ]"
2 1 DC 2.938 0.201 3 0 "[ . 1 ]"
2 2 DG 7.185 0.352 7 0 "[ . 1 ]"
2 3 DC 9.199 0.237 10 0 "[ . 1 ]"
2 4 DA 19.983 0.307 11 0 "[ . 1 ]"
2 5 DG 13.060 0.236 7 0 "[ . 1 ]"
2 6 6MA 48.321 1.545 10 12 [*********+**]
2 7 DT 68.436 1.596 5 12 [****+****-**]
2 8 DC 50.025 2.066 3 12 [**+*****-***]
2 9 DT 40.187 2.066 3 12 [**+********-]
2 10 DC 16.773 0.471 11 0 "[ . 1 ]"
2 11 DG 21.049 0.334 12 0 "[ . 1 ]"
2 12 DC 7.018 0.241 8 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 6 6MA H8 1 7 DT H6 4.800 4.300 5.300 4.704 4.667 4.746 . 0 0 "[ . 1 ]" 1
2 1 7 DT H6 1 8 DC H6 3.600 3.100 4.100 4.310 4.295 4.323 0.223 9 0 "[ . 1 ]" 1
3 1 7 DT H6 1 8 DC H5 3.200 2.400 4.000 3.515 3.460 3.579 . 0 0 "[ . 1 ]" 1
4 1 10 DG H8 1 11 DC H5 3.600 3.100 4.100 4.080 3.950 4.145 0.045 8 0 "[ . 1 ]" 1
5 2 2 DG H8 2 3 DC H5 3.900 3.400 4.400 4.007 3.731 4.227 . 0 0 "[ . 1 ]" 1
6 2 6 6MA H8 2 7 DT H6 3.300 2.100 4.700 4.659 4.607 4.724 0.024 9 0 "[ . 1 ]" 1
7 2 7 DT H6 2 8 DC H5 3.300 2.600 4.000 3.987 3.821 4.033 0.033 1 0 "[ . 1 ]" 1
8 2 9 DT H6 2 10 DC H5 3.700 3.200 4.200 3.674 3.437 4.121 . 0 0 "[ . 1 ]" 1
9 2 11 DG H8 2 12 DC H5 3.300 2.800 3.800 3.624 3.268 3.814 0.014 11 0 "[ . 1 ]" 1
10 1 1 DG H8 1 2 DC H6 6.000 5.000 6.000 5.108 4.971 5.304 0.029 2 0 "[ . 1 ]" 1
11 1 2 DC H6 1 3 DG H8 6.000 5.000 6.000 4.960 4.912 4.992 0.088 2 0 "[ . 1 ]" 1
12 1 3 DG H8 1 4 DA H8 6.000 5.000 6.000 5.167 4.997 5.347 0.003 11 0 "[ . 1 ]" 1
13 1 4 DA H8 1 5 DG H8 6.000 5.000 6.000 4.801 4.754 4.844 0.246 4 0 "[ . 1 ]" 1
14 1 5 DG H8 1 6 6MA H8 6.000 5.000 6.000 5.962 5.793 6.024 0.024 1 0 "[ . 1 ]" 1
15 1 9 DT H6 1 10 DG H8 6.000 5.000 6.000 5.271 5.190 5.360 . 0 0 "[ . 1 ]" 1
16 1 11 DC H6 1 12 DG H8 6.000 5.000 6.000 5.391 5.155 5.569 . 0 0 "[ . 1 ]" 1
17 2 1 DC H6 2 2 DG H8 6.000 5.000 6.000 5.000 4.977 5.042 0.023 11 0 "[ . 1 ]" 1
18 2 3 DC H6 2 4 DA H8 6.000 5.000 6.000 4.934 4.913 4.951 0.087 2 0 "[ . 1 ]" 1
19 2 4 DA H8 2 5 DG H8 6.000 5.000 6.000 5.717 5.629 5.797 . 0 0 "[ . 1 ]" 1
20 2 5 DG H8 2 6 6MA H8 6.000 5.000 6.000 5.552 5.447 5.684 . 0 0 "[ . 1 ]" 1
21 2 8 DC H6 2 9 DT H6 6.000 5.000 6.000 5.378 5.098 5.675 . 0 0 "[ . 1 ]" 1
22 2 10 DC H6 2 11 DG H8 6.000 5.000 6.000 5.578 5.373 5.875 . 0 0 "[ . 1 ]" 1
23 1 4 DA H1' 1 4 DA H8 4.200 3.600 4.800 3.873 3.860 3.898 . 0 0 "[ . 1 ]" 1
24 1 5 DG H1' 1 5 DG H8 2.800 2.200 3.500 3.798 3.791 3.807 0.307 11 0 "[ . 1 ]" 1
25 1 10 DG H1' 1 10 DG H8 3.000 2.500 3.500 3.798 3.791 3.805 0.305 1 0 "[ . 1 ]" 1
26 2 2 DG H1' 2 2 DG H8 3.000 2.500 3.500 3.849 3.846 3.852 0.352 7 0 "[ . 1 ]" 1
27 2 4 DA H1' 2 4 DA H8 4.000 3.400 4.700 3.847 3.830 3.868 . 0 0 "[ . 1 ]" 1
28 2 5 DG H1' 2 5 DG H8 3.500 3.000 4.000 3.745 3.727 3.759 . 0 0 "[ . 1 ]" 1
29 2 7 DT H1' 2 7 DT H6 2.800 2.300 3.300 3.643 3.641 3.645 0.345 4 0 "[ . 1 ]" 1
30 1 1 DG H1' 1 1 DG H8 4.100 3.300 5.000 3.899 3.892 3.905 . 0 0 "[ . 1 ]" 1
31 1 2 DC H1' 1 2 DC H6 3.500 2.600 4.400 3.753 3.744 3.765 . 0 0 "[ . 1 ]" 1
32 1 3 DG H1' 1 3 DG H8 4.300 3.800 4.800 3.893 3.881 3.904 . 0 0 "[ . 1 ]" 1
33 1 6 6MA H1' 1 6 6MA H8 2.800 2.300 3.300 3.722 3.712 3.731 0.431 5 0 "[ . 1 ]" 1
34 1 7 DT H1' 1 7 DT H6 4.700 3.300 6.000 3.684 3.671 3.692 . 0 0 "[ . 1 ]" 1
35 1 8 DC H1' 1 8 DC H6 2.900 2.100 3.700 3.698 3.690 3.704 0.004 12 0 "[ . 1 ]" 1
36 1 9 DT H1' 1 9 DT H6 4.200 3.100 5.300 3.675 3.665 3.685 . 0 0 "[ . 1 ]" 1
37 1 11 DC H1' 1 11 DC H6 3.900 2.800 5.000 3.699 3.695 3.703 . 0 0 "[ . 1 ]" 1
38 1 12 DG H1' 1 12 DG H8 2.800 2.300 3.500 3.826 3.823 3.829 0.329 4 0 "[ . 1 ]" 1
39 2 1 DC H1' 2 1 DC H6 3.300 2.800 3.800 3.718 3.706 3.726 . 0 0 "[ . 1 ]" 1
40 2 6 6MA H1' 2 6 6MA H8 3.100 2.600 3.600 3.756 3.748 3.760 0.160 7 0 "[ . 1 ]" 1
41 2 8 DC H1' 2 8 DC H6 2.700 2.200 3.300 3.664 3.659 3.672 0.372 11 0 "[ . 1 ]" 1
42 2 9 DT H1' 2 9 DT H6 2.900 2.400 3.400 3.651 3.636 3.670 0.270 7 0 "[ . 1 ]" 1
43 2 10 DC H1' 2 10 DC H6 3.600 3.100 4.100 3.720 3.701 3.741 . 0 0 "[ . 1 ]" 1
44 2 11 DG H1' 2 11 DG H8 2.500 . 3.500 3.828 3.823 3.834 0.334 12 0 "[ . 1 ]" 1
45 2 12 DC H1' 2 12 DC H6 3.900 3.400 4.400 3.733 3.730 3.735 . 0 0 "[ . 1 ]" 1
46 1 4 DA H1' 1 5 DG H8 3.200 2.700 3.700 3.599 3.193 3.800 0.100 9 0 "[ . 1 ]" 1
47 1 5 DG H1' 1 6 6MA H8 2.900 2.400 3.400 3.211 3.086 3.308 . 0 0 "[ . 1 ]" 1
48 1 10 DG H1' 1 11 DC H6 3.000 2.500 3.500 3.572 3.566 3.587 0.087 4 0 "[ . 1 ]" 1
49 2 2 DG H1' 2 3 DC H6 3.100 2.600 3.600 3.505 3.395 3.635 0.035 1 0 "[ . 1 ]" 1
50 2 4 DA H1' 2 5 DG H8 2.300 . 2.900 2.965 2.952 2.979 0.079 6 0 "[ . 1 ]" 1
51 2 5 DG H1' 2 6 6MA H8 3.300 2.700 3.900 3.965 3.953 3.977 0.077 1 0 "[ . 1 ]" 1
52 2 6 6MA H2 2 7 DT H1' 3.600 3.100 4.100 4.202 4.192 4.224 0.124 1 0 "[ . 1 ]" 1
53 2 7 DT H1' 2 8 DC H6 3.600 3.100 4.100 3.982 3.744 4.154 0.054 4 0 "[ . 1 ]" 1
54 1 1 DG H1' 1 2 DC H6 3.800 3.200 4.400 4.379 4.289 4.436 0.036 11 0 "[ . 1 ]" 1
55 1 3 DG H1' 1 4 DA H8 3.600 3.100 4.100 4.117 4.069 4.161 0.061 1 0 "[ . 1 ]" 1
56 1 6 6MA H1' 1 7 DT H6 2.500 . 3.000 2.505 2.477 2.545 . 0 0 "[ . 1 ]" 1
57 1 7 DT H1' 1 8 DC H6 2.900 2.400 3.600 3.556 3.399 3.614 0.014 10 0 "[ . 1 ]" 1
58 1 8 DC H1' 1 9 DT H6 3.200 2.700 3.700 3.432 3.354 3.532 . 0 0 "[ . 1 ]" 1
59 1 9 DT H1' 1 10 DG H8 5.300 4.500 6.100 4.434 4.388 4.468 0.112 2 0 "[ . 1 ]" 1
60 2 1 DC H1' 2 2 DG H8 4.500 4.000 5.000 4.149 4.094 4.248 . 0 0 "[ . 1 ]" 1
61 2 3 DC H1' 2 4 DA H8 3.900 3.400 4.400 4.218 4.099 4.358 . 0 0 "[ . 1 ]" 1
62 2 6 6MA H1' 2 7 DT H6 2.800 2.300 3.300 2.776 2.741 2.801 . 0 0 "[ . 1 ]" 1
63 2 11 DG H1' 2 12 DC H6 2.500 . 3.000 3.077 3.062 3.108 0.108 5 0 "[ . 1 ]" 1
64 1 2 DC H1' 1 3 DG H8 3.000 . 3.000 2.832 2.612 3.038 0.038 8 0 "[ . 1 ]" 1
65 1 11 DC H1' 1 12 DG H8 3.000 . 3.500 3.534 3.522 3.545 0.045 10 0 "[ . 1 ]" 1
66 2 8 DC H1' 2 9 DT H6 3.000 . 3.000 3.028 2.944 3.073 0.073 9 0 "[ . 1 ]" 1
67 2 9 DT H1' 2 10 DC H6 3.000 . 3.000 3.196 3.124 3.275 0.275 5 0 "[ . 1 ]" 1
68 2 10 DC H1' 2 11 DG H8 3.000 . 3.000 3.058 2.996 3.087 0.087 11 0 "[ . 1 ]" 1
69 1 1 DG H2' 1 1 DG H8 2.300 . 2.800 2.653 2.620 2.708 . 0 0 "[ . 1 ]" 1
70 1 1 DG H2'' 1 1 DG H8 3.600 3.100 4.100 4.198 4.178 4.234 0.134 12 0 "[ . 1 ]" 1
71 1 2 DC H2' 1 2 DC H6 1.900 . 2.400 1.911 1.837 1.966 . 0 0 "[ . 1 ]" 1
72 1 2 DC H2'' 1 2 DC H6 2.900 . 3.900 3.448 3.358 3.527 . 0 0 "[ . 1 ]" 1
73 1 4 DA H2' 1 4 DA H8 1.900 . 2.400 2.351 2.190 2.474 0.074 6 0 "[ . 1 ]" 1
74 1 4 DA H2'' 1 4 DA H8 2.500 . 3.500 3.867 3.750 3.961 0.461 7 0 "[ . 1 ]" 1
75 1 5 DG H2' 1 5 DG H8 2.300 . 2.800 2.166 2.101 2.199 . 0 0 "[ . 1 ]" 1
76 1 5 DG H2'' 1 5 DG H8 3.000 2.400 3.600 3.679 3.574 3.718 0.118 8 0 "[ . 1 ]" 1
77 1 6 6MA H2' 1 6 6MA H8 2.900 . 4.200 2.317 2.270 2.358 . 0 0 "[ . 1 ]" 1
78 1 7 DT H2' 1 7 DT H6 2.100 . 2.600 2.159 2.117 2.190 . 0 0 "[ . 1 ]" 1
79 1 8 DC Q2' 1 8 DC H6 2.300 . 3.300 1.895 1.855 1.930 . 0 0 "[ . 1 ]" 1
80 1 9 DT H2' 1 9 DT H6 2.100 . 2.600 2.549 2.523 2.574 . 0 0 "[ . 1 ]" 1
81 1 9 DT H2'' 1 9 DT H6 2.900 2.400 3.900 4.029 4.014 4.046 0.146 3 0 "[ . 1 ]" 1
82 1 11 DC H2' 1 11 DC H6 2.100 . 2.600 2.474 2.413 2.525 . 0 0 "[ . 1 ]" 1
83 1 11 DC H2'' 1 11 DC H6 3.600 3.100 4.100 3.984 3.944 4.014 . 0 0 "[ . 1 ]" 1
84 1 12 DG H2' 1 12 DG H8 2.600 2.100 3.100 3.025 2.864 3.107 0.007 1 0 "[ . 1 ]" 1
85 2 1 DC H2' 2 1 DC H6 2.400 . 2.900 2.637 2.602 2.701 . 0 0 "[ . 1 ]" 1
86 2 1 DC H2'' 2 1 DC H6 3.300 2.500 4.100 4.114 4.093 4.151 0.051 11 0 "[ . 1 ]" 1
87 2 3 DC H2' 2 3 DC H6 2.500 . 3.000 2.254 2.225 2.284 . 0 0 "[ . 1 ]" 1
88 2 3 DC H2'' 2 3 DC H6 2.800 2.300 3.600 3.818 3.801 3.837 0.237 10 0 "[ . 1 ]" 1
89 2 4 DA H2' 2 4 DA H8 2.800 2.200 3.400 2.037 2.026 2.057 0.174 12 0 "[ . 1 ]" 1
90 2 4 DA H2'' 2 4 DA H8 3.200 . 4.500 3.322 3.231 3.419 . 0 0 "[ . 1 ]" 1
91 2 5 DG H2' 2 5 DG H8 2.600 . 3.100 2.874 2.828 2.937 . 0 0 "[ . 1 ]" 1
92 2 5 DG H2'' 2 5 DG H8 3.800 3.000 4.700 4.298 4.266 4.341 . 0 0 "[ . 1 ]" 1
93 2 6 6MA H2' 2 6 6MA H8 1.900 . 2.400 2.437 2.417 2.461 0.061 1 0 "[ . 1 ]" 1
94 2 7 DT H2' 2 7 DT H6 2.200 . 2.700 2.067 2.028 2.126 . 0 0 "[ . 1 ]" 1
95 2 9 DT H2' 2 9 DT H6 2.200 . 2.700 2.491 2.365 2.618 . 0 0 "[ . 1 ]" 1
96 2 10 DC H2' 2 10 DC H6 2.400 . 2.900 2.076 1.965 2.235 . 0 0 "[ . 1 ]" 1
97 2 10 DC H2'' 2 10 DC H6 3.600 3.100 4.100 3.642 3.517 3.778 . 0 0 "[ . 1 ]" 1
98 2 12 DC H2' 2 12 DC H6 2.600 2.100 3.100 2.105 2.083 2.132 0.017 1 0 "[ . 1 ]" 1
99 2 12 DC H2'' 2 12 DC H6 3.600 2.900 4.300 3.689 3.671 3.715 . 0 0 "[ . 1 ]" 1
100 1 1 DG H2' 1 2 DC H6 2.500 . 3.000 2.998 2.853 3.040 0.040 5 0 "[ . 1 ]" 1
101 1 1 DG H2'' 1 2 DC H6 3.500 2.800 4.200 2.703 2.667 2.723 0.133 11 0 "[ . 1 ]" 1
102 1 4 DA H2'' 1 5 DG H8 2.500 . 3.000 2.063 1.949 2.407 0.051 7 0 "[ . 1 ]" 1
103 1 6 6MA H2' 1 7 DT H6 2.700 2.200 3.200 2.953 2.885 3.029 . 0 0 "[ . 1 ]" 1
104 1 7 DT H2' 1 8 DC H5 2.500 . 3.000 3.086 3.064 3.102 0.102 12 0 "[ . 1 ]" 1
105 1 8 DC Q2' 1 9 DT H6 . 4.000 4.600 2.494 2.400 2.620 1.600 6 12 [*****+**-***] 1
106 1 9 DT H2' 1 10 DG H8 2.300 . 2.800 2.849 2.807 2.889 0.089 8 0 "[ . 1 ]" 1
107 1 9 DT H2'' 1 10 DG H8 2.400 . 2.900 2.443 2.395 2.505 . 0 0 "[ . 1 ]" 1
108 1 10 DG H2'' 1 11 DC H6 2.500 . 3.000 1.849 1.841 1.859 0.159 1 0 "[ . 1 ]" 1
109 1 10 DG H2'' 1 11 DC H5 2.500 . 3.000 3.184 3.171 3.197 0.197 9 0 "[ . 1 ]" 1
110 2 1 DC H2' 2 2 DG H8 3.000 2.300 3.700 2.731 2.635 2.804 . 0 0 "[ . 1 ]" 1
111 2 1 DC H2'' 2 2 DG H8 3.000 2.500 3.500 2.472 2.460 2.489 0.040 8 0 "[ . 1 ]" 1
112 2 3 DC H2' 2 4 DA H8 2.500 . 3.000 3.100 3.088 3.120 0.120 11 0 "[ . 1 ]" 1
113 2 3 DC H2'' 2 4 DA H8 2.600 2.100 3.100 2.326 2.238 2.426 . 0 0 "[ . 1 ]" 1
114 2 4 DA H2' 2 5 DG H8 3.600 3.100 4.100 4.150 4.145 4.154 0.054 6 0 "[ . 1 ]" 1
115 2 4 DA H2'' 2 5 DG H8 3.400 2.700 4.100 2.474 2.464 2.487 0.236 7 0 "[ . 1 ]" 1
116 2 6 6MA H2' 2 7 DT H6 2.700 . 3.400 2.713 2.664 2.835 . 0 0 "[ . 1 ]" 1
117 2 7 DT H2' 2 8 DC H5 2.600 . 3.200 3.094 3.026 3.187 . 0 0 "[ . 1 ]" 1
118 2 8 DC H2'' 2 9 DT H6 2.500 . 3.000 2.315 2.134 2.520 . 0 0 "[ . 1 ]" 1
119 2 9 DT H2' 2 10 DC H6 2.100 . 2.600 2.586 2.510 2.655 0.055 7 0 "[ . 1 ]" 1
120 2 10 DC H2'' 2 11 DG H8 3.000 2.500 3.500 2.334 2.288 2.402 0.212 11 0 "[ . 1 ]" 1
121 2 11 DG H2'' 2 12 DC H6 3.400 2.400 4.400 2.175 2.159 2.189 0.241 8 0 "[ . 1 ]" 1
122 2 11 DG H2' 2 12 DC H6 . 3.000 3.200 3.271 3.256 3.291 0.091 8 0 "[ . 1 ]" 1
123 1 2 DC H2' 1 3 DG H8 4.000 3.000 4.000 3.692 3.606 3.745 . 0 0 "[ . 1 ]" 1
124 1 3 DG H2' 1 4 DA H8 4.000 3.000 4.000 2.824 2.774 2.849 0.226 11 0 "[ . 1 ]" 1
125 1 3 DG H2'' 1 4 DA H8 3.000 . 3.000 2.012 1.977 2.064 0.023 5 0 "[ . 1 ]" 1
126 1 4 DA H2' 1 5 DG H8 4.000 3.000 4.000 3.247 2.997 3.633 0.003 9 0 "[ . 1 ]" 1
127 1 5 DG H2' 1 6 6MA H8 4.000 3.000 4.000 4.111 4.047 4.150 0.150 5 0 "[ . 1 ]" 1
128 1 5 DG H2'' 1 6 6MA H8 3.000 . 3.000 2.367 2.273 2.423 . 0 0 "[ . 1 ]" 1
129 1 7 DT H2' 1 8 DC H6 4.000 3.000 4.000 2.873 2.860 2.886 0.140 12 0 "[ . 1 ]" 1
130 1 7 DT H2'' 1 8 DC H6 3.000 . 3.000 2.038 1.991 2.067 0.009 11 0 "[ . 1 ]" 1
131 1 11 DC H2' 1 12 DG H8 4.000 3.000 4.000 3.119 2.977 3.304 0.023 4 0 "[ . 1 ]" 1
132 1 11 DC H2'' 1 12 DG H8 3.000 . 3.000 1.915 1.902 1.942 0.098 9 0 "[ . 1 ]" 1
133 2 2 DG H2' 2 3 DC H6 4.000 3.000 4.000 2.963 2.954 2.976 0.046 9 0 "[ . 1 ]" 1
134 2 2 DG H2'' 2 3 DC H6 3.000 . 3.000 1.926 1.908 1.943 0.092 4 0 "[ . 1 ]" 1
135 2 5 DG H2' 2 6 6MA H8 4.000 3.000 4.000 2.964 2.919 3.005 0.081 2 0 "[ . 1 ]" 1
136 2 5 DG H2'' 2 6 6MA H8 3.000 . 3.000 2.154 2.093 2.188 . 0 0 "[ . 1 ]" 1
137 2 7 DT H2' 2 8 DC H6 4.000 3.000 4.000 3.175 3.033 3.268 . 0 0 "[ . 1 ]" 1
138 2 7 DT H2'' 2 8 DC H6 3.000 . 3.000 2.101 1.979 2.227 0.021 9 0 "[ . 1 ]" 1
139 2 8 DC H2' 2 9 DT H6 4.000 3.000 4.000 3.920 3.805 4.032 0.032 11 0 "[ . 1 ]" 1
140 2 9 DT H2'' 2 10 DC H6 3.000 . 3.000 1.914 1.879 1.959 0.121 3 0 "[ . 1 ]" 1
141 2 10 DC H2' 2 11 DG H8 4.000 3.000 4.000 4.112 4.045 4.241 0.241 12 0 "[ . 1 ]" 1
142 1 1 DG H3' 1 1 DG H8 3.500 3.000 4.000 3.927 3.697 4.021 0.021 2 0 "[ . 1 ]" 1
143 1 2 DC H3' 1 2 DC H6 3.200 2.200 4.200 3.952 3.909 3.979 . 0 0 "[ . 1 ]" 1
144 1 3 DG H3' 1 3 DG H8 5.000 4.000 5.000 4.044 3.968 4.128 0.032 5 0 "[ . 1 ]" 1
145 1 4 DA H3' 1 4 DA H8 5.000 4.000 5.000 4.177 4.061 4.272 . 0 0 "[ . 1 ]" 1
146 1 5 DG H3' 1 5 DG H8 4.000 3.500 4.500 4.174 4.113 4.205 . 0 0 "[ . 1 ]" 1
147 1 6 6MA H3' 1 6 6MA H8 3.600 2.800 4.400 3.607 3.503 3.663 . 0 0 "[ . 1 ]" 1
148 1 7 DT H3' 1 7 DT H6 3.100 2.600 3.600 3.859 3.834 3.891 0.291 11 0 "[ . 1 ]" 1
149 1 8 DC H3' 1 8 DC H6 2.800 2.300 3.500 3.635 3.607 3.668 0.168 11 0 "[ . 1 ]" 1
150 1 9 DT H3' 1 9 DT H6 3.600 3.000 4.200 3.493 3.476 3.519 . 0 0 "[ . 1 ]" 1
151 1 10 DG H3' 1 10 DG H8 2.600 2.100 3.100 3.254 3.235 3.283 0.183 11 0 "[ . 1 ]" 1
152 1 11 DC H3' 1 11 DC H6 2.400 . 3.400 3.419 3.381 3.446 0.046 9 0 "[ . 1 ]" 1
153 1 12 DG H3' 1 12 DG H8 3.400 2.900 3.900 2.918 2.862 3.049 0.038 9 0 "[ . 1 ]" 1
154 2 1 DC H3' 2 1 DC H6 3.900 3.400 4.400 3.740 3.650 3.874 . 0 0 "[ . 1 ]" 1
155 2 2 DG H3' 2 2 DG H8 3.400 2.900 3.900 3.818 3.761 3.868 . 0 0 "[ . 1 ]" 1
156 2 3 DC H3' 2 3 DC H6 5.000 4.000 5.000 3.872 3.851 3.902 0.149 1 0 "[ . 1 ]" 1
157 2 4 DA H3' 2 4 DA H8 3.500 3.000 4.000 4.263 4.240 4.307 0.307 11 0 "[ . 1 ]" 1
158 2 5 DG H3' 2 5 DG H8 3.000 2.400 3.700 3.843 3.787 3.924 0.224 11 0 "[ . 1 ]" 1
159 2 6 6MA H3' 2 6 6MA H8 2.600 2.100 3.100 3.223 3.184 3.303 0.203 11 0 "[ . 1 ]" 1
160 2 7 DT H3' 2 7 DT H6 2.900 2.200 3.900 3.782 3.692 3.860 . 0 0 "[ . 1 ]" 1
161 2 8 DC H3' 2 8 DC H6 5.000 4.000 5.000 3.884 3.869 3.898 0.131 1 0 "[ . 1 ]" 1
162 2 9 DT H3' 2 9 DT H6 3.200 2.700 3.700 3.812 3.723 3.884 0.184 5 0 "[ . 1 ]" 1
163 2 10 DC H3' 2 10 DC H6 5.000 4.000 5.000 3.988 3.944 4.092 0.056 9 0 "[ . 1 ]" 1
164 2 11 DG H3' 2 11 DG H8 5.000 4.000 5.000 4.021 3.983 4.126 0.017 10 0 "[ . 1 ]" 1
165 2 12 DC H3' 2 12 DC H6 5.000 4.000 5.000 3.911 3.897 3.923 0.103 1 0 "[ . 1 ]" 1
166 1 1 DG H3' 1 2 DC H6 5.500 4.500 5.500 4.650 4.458 4.759 0.042 11 0 "[ . 1 ]" 1
167 1 2 DC H3' 1 3 DG H8 5.500 4.500 5.500 4.451 4.413 4.537 0.087 5 0 "[ . 1 ]" 1
168 1 3 DG H3' 1 4 DA H8 3.100 2.600 3.600 3.794 3.732 3.855 0.255 2 0 "[ . 1 ]" 1
169 1 4 DA H3' 1 5 DG H8 4.900 3.500 6.300 4.615 4.336 5.110 . 0 0 "[ . 1 ]" 1
170 1 5 DG H3' 1 6 6MA H8 2.700 2.200 3.600 3.794 3.753 3.811 0.211 11 0 "[ . 1 ]" 1
171 1 6 6MA H3' 1 7 DT H6 2.900 2.400 4.100 4.407 4.392 4.418 0.318 9 0 "[ . 1 ]" 1
172 1 7 DT H3' 1 8 DC H6 5.500 4.500 5.500 4.454 4.428 4.472 0.072 5 0 "[ . 1 ]" 1
173 1 8 DC H3' 1 9 DT H6 5.500 4.500 5.500 5.062 4.927 5.165 . 0 0 "[ . 1 ]" 1
174 1 9 DT H3' 1 10 DG H8 3.700 3.200 4.200 4.159 4.097 4.212 0.012 4 0 "[ . 1 ]" 1
175 1 10 DG H3' 1 11 DC H6 3.600 3.100 4.100 4.132 4.114 4.149 0.049 9 0 "[ . 1 ]" 1
176 1 11 DC H3' 1 12 DG H8 3.900 3.400 4.400 4.421 4.401 4.446 0.046 1 0 "[ . 1 ]" 1
177 2 1 DC H3' 2 2 DG H8 4.000 3.500 4.500 4.404 4.255 4.494 . 0 0 "[ . 1 ]" 1
178 2 2 DG H3' 2 3 DC H6 4.200 3.000 5.500 4.511 4.418 4.563 . 0 0 "[ . 1 ]" 1
179 2 3 DC H3' 2 4 DA H8 5.500 4.500 5.500 4.460 4.447 4.476 0.053 1 0 "[ . 1 ]" 1
180 2 4 DA H3' 2 5 DG H8 3.100 2.600 3.600 3.757 3.719 3.786 0.186 9 0 "[ . 1 ]" 1
181 2 5 DG H3' 2 6 6MA H8 5.500 4.500 5.500 4.443 4.400 4.473 0.100 5 0 "[ . 1 ]" 1
182 2 6 6MA H3' 2 7 DT H6 4.000 2.500 5.500 4.620 4.580 4.738 . 0 0 "[ . 1 ]" 1
183 2 7 DT H3' 2 8 DC H6 5.500 4.500 5.500 4.401 4.383 4.423 0.117 5 0 "[ . 1 ]" 1
184 2 8 DC H3' 2 9 DT H6 5.500 4.500 5.500 5.067 4.868 5.309 . 0 0 "[ . 1 ]" 1
185 2 9 DT H3' 2 10 DC H6 5.500 4.500 5.500 4.371 4.312 4.449 0.188 5 0 "[ . 1 ]" 1
186 2 10 DC H3' 2 11 DG H8 5.500 4.500 5.500 4.712 4.278 4.918 0.222 8 0 "[ . 1 ]" 1
187 2 11 DG H3' 2 12 DC H6 5.500 4.500 5.500 4.799 4.773 4.835 . 0 0 "[ . 1 ]" 1
188 1 4 DA H4' 1 4 DA H8 4.300 3.600 5.000 4.930 4.872 4.992 . 0 0 "[ . 1 ]" 1
189 1 5 DG H4' 1 5 DG H8 4.800 4.300 5.300 4.854 4.784 4.993 . 0 0 "[ . 1 ]" 1
190 1 10 DG H4' 1 10 DG H8 3.800 3.300 4.300 4.483 4.465 4.501 0.201 4 0 "[ . 1 ]" 1
191 2 2 DG H4' 2 2 DG H8 5.000 4.500 5.500 4.868 4.817 4.907 . 0 0 "[ . 1 ]" 1
192 2 5 DG H4' 2 5 DG H8 4.000 3.500 4.700 4.464 4.418 4.496 . 0 0 "[ . 1 ]" 1
193 1 5 DG H4' 1 6 6MA H8 3.600 2.800 4.400 4.421 4.397 4.435 0.035 1 0 "[ . 1 ]" 1
194 2 2 DG H4' 2 3 DC H6 4.800 4.300 5.300 5.398 5.380 5.417 0.117 10 0 "[ . 1 ]" 1
195 2 4 DA H4' 2 5 DG H8 4.800 4.300 5.300 4.139 4.109 4.197 0.191 4 0 "[ . 1 ]" 1
196 1 4 DA H1' 1 4 DA H2' 2.300 . 2.800 3.000 2.992 3.008 0.208 5 0 "[ . 1 ]" 1
197 1 4 DA H1' 1 4 DA H2'' 2.400 . 2.900 2.299 2.280 2.318 . 0 0 "[ . 1 ]" 1
198 1 5 DG H1' 1 5 DG H2' 1.900 . 2.900 2.997 2.993 3.001 0.101 11 0 "[ . 1 ]" 1
199 1 10 DG H1' 1 10 DG H2'' 2.300 . 2.800 2.215 2.213 2.218 . 0 0 "[ . 1 ]" 1
200 2 4 DA H1' 2 4 DA H2' 2.300 . 2.800 2.996 2.994 2.999 0.199 2 0 "[ . 1 ]" 1
201 2 4 DA H1' 2 4 DA H2'' 2.500 . 3.000 2.302 2.295 2.308 . 0 0 "[ . 1 ]" 1
202 2 7 DT H1' 2 7 DT H2' 2.500 . 3.000 2.993 2.988 2.998 . 0 0 "[ . 1 ]" 1
203 1 1 DG H1' 1 1 DG H2'' 2.100 . 2.600 2.242 2.226 2.253 . 0 0 "[ . 1 ]" 1
204 1 2 DC H1' 1 2 DC H2' 4.600 3.300 5.100 3.068 3.066 3.071 0.234 8 0 "[ . 1 ]" 1
205 1 2 DC H1' 1 2 DC H2'' 2.200 . 2.700 2.341 2.332 2.348 . 0 0 "[ . 1 ]" 1
206 1 6 6MA H1' 1 6 6MA H2' 2.500 . 3.000 2.919 2.901 2.930 . 0 0 "[ . 1 ]" 1
207 1 7 DT H1' 1 7 DT H2' 2.400 . 2.900 2.982 2.980 2.984 0.084 4 0 "[ . 1 ]" 1
208 1 7 DT H1' 1 7 DT H2'' 1.900 . 2.400 2.277 2.272 2.281 . 0 0 "[ . 1 ]" 1
209 1 8 DC H1' 1 8 DC Q2' 1.900 . 2.400 2.213 2.208 2.217 . 0 0 "[ . 1 ]" 1
210 1 9 DT H1' 1 9 DT H2' 2.800 2.300 3.300 2.970 2.959 2.977 . 0 0 "[ . 1 ]" 1
211 1 9 DT H1' 1 9 DT H2'' 2.400 . 2.900 2.257 2.243 2.268 . 0 0 "[ . 1 ]" 1
212 1 11 DC H1' 1 11 DC H2' 3.600 3.100 4.100 2.971 2.967 2.978 0.133 10 0 "[ . 1 ]" 1
213 1 11 DC H1' 1 11 DC H2'' 2.400 . 2.900 2.245 2.242 2.254 . 0 0 "[ . 1 ]" 1
214 1 12 DG H1' 1 12 DG H2' 2.200 . 2.700 2.809 2.795 2.840 0.140 4 0 "[ . 1 ]" 1
215 2 1 DC H1' 2 1 DC H2' 4.200 3.200 4.700 3.005 2.999 3.013 0.201 3 0 "[ . 1 ]" 1
216 2 1 DC H1' 2 1 DC H2'' 2.400 . 2.900 2.271 2.267 2.277 . 0 0 "[ . 1 ]" 1
217 2 3 DC H1' 2 3 DC H2' 2.900 2.300 3.500 3.012 3.010 3.014 . 0 0 "[ . 1 ]" 1
218 2 3 DC H1' 2 3 DC H2'' 2.200 . 2.700 2.280 2.275 2.285 . 0 0 "[ . 1 ]" 1
219 2 9 DT H1' 2 9 DT H2' 2.200 . 2.700 2.939 2.928 2.947 0.247 5 0 "[ . 1 ]" 1
220 2 10 DC H1' 2 10 DC H2' 4.100 3.300 4.600 3.058 3.054 3.062 0.246 11 0 "[ . 1 ]" 1
221 2 10 DC H1' 2 10 DC H2'' 2.200 . 2.700 2.338 2.335 2.346 . 0 0 "[ . 1 ]" 1
222 2 11 DG H1' 2 11 DG H2'' 3.100 2.500 3.700 2.297 2.290 2.313 0.210 4 0 "[ . 1 ]" 1
223 2 11 DG H1' 2 11 DG H2' 1.800 . 2.800 2.976 2.969 2.988 0.188 8 0 "[ . 1 ]" 1
224 2 12 DC H1' 2 12 DC H2' 2.600 2.100 3.100 3.022 3.021 3.023 . 0 0 "[ . 1 ]" 1
225 2 12 DC H1' 2 12 DC H2'' 2.500 . 3.000 2.305 2.304 2.306 . 0 0 "[ . 1 ]" 1
226 1 6 6MA H1' 1 7 DT H2' 2.900 2.400 3.900 4.025 4.000 4.049 0.149 5 0 "[ . 1 ]" 1
227 2 6 6MA H1' 2 7 DT H2' 3.100 2.600 3.900 4.070 4.050 4.087 0.187 8 0 "[ . 1 ]" 1
228 1 4 DA H1' 1 4 DA H3' 3.800 2.900 4.700 3.836 3.820 3.861 . 0 0 "[ . 1 ]" 1
229 1 5 DG H1' 1 5 DG H3' 3.500 2.900 4.100 3.809 3.790 3.835 . 0 0 "[ . 1 ]" 1
230 1 10 DG H1' 1 10 DG H3' 3.400 2.800 4.000 3.967 3.955 3.981 . 0 0 "[ . 1 ]" 1
231 2 2 DG H1' 2 2 DG H3' 3.500 3.000 4.000 3.913 3.902 3.924 . 0 0 "[ . 1 ]" 1
232 2 4 DA H1' 2 4 DA H3' 3.900 3.400 4.400 3.759 3.735 3.773 . 0 0 "[ . 1 ]" 1
233 2 5 DG H1' 2 5 DG H3' 3.300 2.800 3.800 3.929 3.921 3.941 0.141 11 0 "[ . 1 ]" 1
234 1 1 DG H1' 1 1 DG H3' 3.500 3.000 4.000 3.961 3.942 3.978 . 0 0 "[ . 1 ]" 1
235 1 2 DC H1' 1 2 DC H3' 4.700 4.000 5.400 3.878 3.867 3.894 0.133 7 0 "[ . 1 ]" 1
236 1 3 DG H1' 1 3 DG H3' 4.000 3.500 4.500 3.948 3.914 3.976 . 0 0 "[ . 1 ]" 1
237 1 6 6MA H1' 1 6 6MA H3' 3.600 3.100 4.100 3.965 3.947 3.989 . 0 0 "[ . 1 ]" 1
238 1 7 DT H1' 1 7 DT H3' 2.500 . 3.500 3.798 3.789 3.805 0.305 7 0 "[ . 1 ]" 1
239 1 8 DC H1' 1 8 DC H3' 3.300 2.800 3.800 3.876 3.870 3.883 0.083 4 0 "[ . 1 ]" 1
240 1 9 DT H1' 1 9 DT H3' 3.500 3.000 4.000 3.934 3.926 3.940 . 0 0 "[ . 1 ]" 1
241 1 11 DC H1' 1 11 DC H3' 3.900 3.400 4.400 4.014 4.007 4.020 . 0 0 "[ . 1 ]" 1
242 1 12 DG H1' 1 12 DG H3' 4.200 3.300 5.100 3.944 3.942 3.947 . 0 0 "[ . 1 ]" 1
243 2 1 DC H1' 2 1 DC H3' 3.800 3.300 4.300 3.995 3.979 4.012 . 0 0 "[ . 1 ]" 1
244 2 6 6MA H1' 2 6 6MA H3' 3.600 3.100 4.100 4.067 4.052 4.083 . 0 0 "[ . 1 ]" 1
245 2 11 DG H1' 2 11 DG H3' 3.300 2.800 3.800 3.893 3.845 3.913 0.113 4 0 "[ . 1 ]" 1
246 1 4 DA H1' 1 4 DA H4' 2.900 2.400 3.400 2.955 2.842 3.071 . 0 0 "[ . 1 ]" 1
247 1 5 DG H1' 1 5 DG H4' 2.100 . 3.100 3.190 3.123 3.220 0.120 2 0 "[ . 1 ]" 1
248 1 10 DG H1' 1 10 DG H4' 3.300 2.800 3.800 3.231 3.163 3.302 . 0 0 "[ . 1 ]" 1
249 2 2 DG H1' 2 2 DG H4' 3.000 2.500 3.500 2.938 2.894 2.984 . 0 0 "[ . 1 ]" 1
250 2 4 DA H1' 2 4 DA H4' 2.600 2.100 3.100 3.131 3.113 3.145 0.045 4 0 "[ . 1 ]" 1
251 2 5 DG H1' 2 5 DG H4' 3.000 2.500 3.500 3.091 3.051 3.190 . 0 0 "[ . 1 ]" 1
252 1 6 6MA H1' 1 7 DT Q5' 3.000 2.500 4.000 2.701 2.489 2.786 0.011 11 0 "[ . 1 ]" 1
253 1 8 DC H1' 1 9 DT Q5' 2.800 2.300 3.600 4.151 4.022 4.292 0.692 12 7 "[ *.*-* **+]" 1
254 2 6 6MA H1' 2 7 DT Q5' 3.600 3.100 4.400 2.422 2.183 2.511 0.917 11 12 [*********-+*] 1
255 2 8 DC H1' 2 9 DT Q5' 3.200 2.700 4.000 2.854 2.556 3.160 0.144 12 0 "[ . 1 ]" 1
256 1 6 6MA H8 1 7 DT Q5' 2.200 . 3.100 5.530 5.387 5.582 2.482 1 12 [+*********-*] 1
257 1 6 6MA H2' 1 7 DT Q5' 3.000 2.400 3.600 4.117 4.009 4.193 0.593 1 8 "[+*- .*** * *]" 1
258 1 6 6MA H3' 1 7 DT Q5' 6.000 4.000 6.000 3.812 3.762 3.840 0.238 11 0 "[ . 1 ]" 1
259 1 7 DT Q5' 1 8 DC H5 6.000 4.000 6.000 6.095 6.033 6.141 0.141 3 0 "[ . 1 ]" 1
260 1 8 DC H6 1 9 DT Q5' 4.800 3.800 4.800 6.757 6.695 6.874 2.074 11 12 [****-*****+*] 1
261 1 8 DC H5 1 9 DT Q5' 4.800 3.800 4.800 8.622 8.556 8.740 3.940 11 12 [**-*******+*] 1
262 1 8 DC Q2' 1 9 DT Q5' 2.800 2.300 3.300 3.832 3.773 3.941 0.641 11 9 "[*- *.* ***+*]" 1
263 2 6 6MA H8 2 7 DT Q5' 2.800 . 3.700 5.188 5.113 5.245 1.545 10 12 [*********+-*] 1
264 2 6 6MA H3' 2 7 DT Q5' 6.000 4.000 6.000 3.847 3.791 3.886 0.209 2 0 "[ . 1 ]" 1
265 2 7 DT Q5' 2 8 DC H5 4.800 3.800 4.800 6.371 6.331 6.396 1.596 5 12 [****+***-***] 1
266 2 6 6MA H2' 2 7 DT Q5' 2.500 . 3.000 3.774 3.708 3.817 0.817 7 12 [*-****+*****] 1
267 2 8 DC H5 2 9 DT Q5' 6.000 4.000 6.000 7.804 7.553 8.066 2.066 3 12 [**+********-] 1
268 2 8 DC H2'' 2 9 DT Q5' 2.700 2.200 3.200 3.312 3.202 3.425 0.225 3 0 "[ . 1 ]" 1
269 2 9 DT Q5' 2 10 DC H6 6.000 4.000 6.000 5.855 5.794 5.955 . 0 0 "[ . 1 ]" 1
270 2 9 DT Q5' 2 10 DC H5 6.000 4.000 6.000 6.073 5.871 6.471 0.471 11 0 "[ . 1 ]" 1
271 1 1 DG H2' 1 1 DG H3' 2.100 . 2.600 2.262 2.250 2.274 . 0 0 "[ . 1 ]" 1
272 1 1 DG H2'' 1 1 DG H3' 3.600 2.700 4.600 2.821 2.779 2.870 . 0 0 "[ . 1 ]" 1
273 1 2 DC H2' 1 2 DC H3' 2.400 . 2.900 2.314 2.301 2.324 . 0 0 "[ . 1 ]" 1
274 1 2 DC H2'' 1 2 DC H3' 2.600 2.100 3.100 2.764 2.750 2.775 . 0 0 "[ . 1 ]" 1
275 1 4 DA H2'' 1 4 DA H3' 2.200 . 2.700 2.757 2.737 2.768 0.068 5 0 "[ . 1 ]" 1
276 1 6 6MA H2' 1 6 6MA H3' 2.000 . 2.500 2.236 2.230 2.241 . 0 0 "[ . 1 ]" 1
277 1 7 DT Q5' 1 7 DT H6 4.800 3.300 4.800 3.416 3.332 3.450 . 0 0 "[ . 1 ]" 1
278 1 7 DT H2' 1 7 DT H3' 1.900 . 2.400 2.267 2.263 2.272 . 0 0 "[ . 1 ]" 1
279 1 7 DT H2'' 1 7 DT H3' 2.200 . 2.700 2.714 2.704 2.719 0.019 3 0 "[ . 1 ]" 1
280 1 8 DC Q2' 1 8 DC H5 4.800 4.300 5.300 3.886 3.878 3.896 0.422 8 0 "[ . 1 ]" 1
281 1 8 DC H3' 1 8 DC H5 6.000 5.000 7.000 5.993 5.965 6.020 . 0 0 "[ . 1 ]" 1
282 1 9 DT Q5' 1 9 DT H6 4.800 3.300 4.800 3.648 3.575 3.725 . 0 0 "[ . 1 ]" 1
283 1 9 DT H2' 1 9 DT Q5' 6.000 4.000 6.000 4.027 3.992 4.045 0.008 5 0 "[ . 1 ]" 1
284 1 9 DT H2'' 1 9 DT Q5' 6.000 4.000 7.000 4.445 4.441 4.448 . 0 0 "[ . 1 ]" 1
285 1 9 DT H3' 1 9 DT Q5' 6.000 4.000 6.000 2.454 2.446 2.465 1.554 10 12 [*********+*-] 1
286 1 9 DT H2' 1 9 DT H3' 2.400 . 2.900 2.213 2.209 2.217 . 0 0 "[ . 1 ]" 1
287 1 9 DT H2'' 1 9 DT H3' 1.900 . 2.500 2.812 2.805 2.816 0.316 11 0 "[ . 1 ]" 1
288 1 11 DC H2' 1 11 DC H5 3.600 2.700 4.500 4.353 4.291 4.393 . 0 0 "[ . 1 ]" 1
289 1 11 DC H2' 1 11 DC H3' 2.300 . 2.800 2.250 2.247 2.253 . 0 0 "[ . 1 ]" 1
290 1 11 DC H2'' 1 11 DC H3' 2.500 . 3.000 2.823 2.811 2.833 . 0 0 "[ . 1 ]" 1
291 1 12 DG H2' 1 12 DG H3' 2.700 2.200 3.200 2.256 2.246 2.261 . 0 0 "[ . 1 ]" 1
292 2 1 DC H2' 2 1 DC H3' 2.700 2.200 3.200 2.266 2.253 2.274 . 0 0 "[ . 1 ]" 1
293 2 1 DC H2'' 2 1 DC H3' 2.600 2.100 3.100 2.803 2.785 2.830 . 0 0 "[ . 1 ]" 1
294 2 4 DA H2' 2 4 DA H3' 2.100 . 2.600 2.283 2.276 2.295 . 0 0 "[ . 1 ]" 1
295 2 5 DG H2' 2 5 DG H3' 1.900 . 2.400 2.238 2.231 2.246 . 0 0 "[ . 1 ]" 1
296 2 7 DT Q5' 2 7 DT H6 4.800 3.300 4.800 3.628 3.582 3.660 . 0 0 "[ . 1 ]" 1
297 2 7 DT H2' 2 7 DT Q5' 6.000 4.000 6.000 3.709 3.648 3.759 0.352 11 0 "[ . 1 ]" 1
298 2 7 DT H2' 2 7 DT H3' 1.900 . 2.400 2.291 2.281 2.298 . 0 0 "[ . 1 ]" 1
299 2 9 DT Q5' 2 9 DT H6 4.800 3.300 4.800 3.432 3.353 3.538 . 0 0 "[ . 1 ]" 1
300 2 9 DT H2' 2 9 DT Q5' 6.000 4.000 6.000 3.780 3.662 3.921 0.338 9 0 "[ . 1 ]" 1
301 2 10 DC H2' 2 10 DC H5 2.900 2.400 3.900 4.104 4.070 4.152 0.252 11 0 "[ . 1 ]" 1
302 2 11 DG H2'' 2 11 DG H3' 2.000 . 2.500 2.682 2.666 2.707 0.207 5 0 "[ . 1 ]" 1
303 2 12 DC H2' 2 12 DC H5 3.100 2.600 4.100 4.218 4.211 4.222 0.122 12 0 "[ . 1 ]" 1
304 1 2 DC H2'' 1 2 DC H5 4.800 4.300 5.300 5.364 5.325 5.391 0.091 9 0 "[ . 1 ]" 1
305 1 4 DA H2'' 1 4 DA H4' 2.700 2.200 3.600 3.765 3.724 3.824 0.224 11 0 "[ . 1 ]" 1
306 1 5 DG H2' 1 5 DG H4' 3.200 2.500 3.900 3.829 3.818 3.840 . 0 0 "[ . 1 ]" 1
307 1 8 DC Q2' 1 8 DC H3' 2.600 2.100 3.100 2.156 2.154 2.158 . 0 0 "[ . 1 ]" 1
308 1 9 DT H1' 1 9 DT Q5' 6.000 4.000 6.000 4.288 4.276 4.298 . 0 0 "[ . 1 ]" 1
309 1 10 DG H2'' 1 10 DG H4' 1.500 . 4.000 3.350 3.297 3.424 . 0 0 "[ . 1 ]" 1
310 1 12 DG H2'' 1 12 DG H3' 2.500 . 3.000 2.970 2.956 2.977 . 0 0 "[ . 1 ]" 1
311 2 1 DC H2' 2 1 DC H5 4.300 2.800 5.800 4.471 4.446 4.507 . 0 0 "[ . 1 ]" 1
312 2 4 DA H2'' 2 4 DA H4' 3.300 2.800 3.800 3.948 3.939 3.962 0.162 11 0 "[ . 1 ]" 1
313 2 6 6MA H1' 2 6 6MA H2 3.300 2.800 4.100 4.286 4.276 4.297 0.197 11 0 "[ . 1 ]" 1
314 2 9 DT H1' 2 9 DT Q5' 6.000 4.000 6.000 4.272 4.253 4.287 . 0 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 32
_Distance_constraint_stats_list.Viol_count 200
_Distance_constraint_stats_list.Viol_total 99.164
_Distance_constraint_stats_list.Viol_max 0.148
_Distance_constraint_stats_list.Viol_rms 0.0325
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0215
_Distance_constraint_stats_list.Viol_average_violations_only 0.0413
_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 0.480 0.039 2 0 "[ . 1 ]"
1 2 DC 0.134 0.027 5 0 "[ . 1 ]"
1 3 DG 0.583 0.062 12 0 "[ . 1 ]"
1 4 DA 0.954 0.103 4 0 "[ . 1 ]"
1 5 DG 0.559 0.050 7 0 "[ . 1 ]"
1 6 6MA 1.588 0.148 2 0 "[ . 1 ]"
1 7 DT 1.051 0.125 8 0 "[ . 1 ]"
1 8 DC 1.002 0.111 11 0 "[ . 1 ]"
1 9 DT 0.919 0.072 2 0 "[ . 1 ]"
1 10 DG 0.441 0.082 11 0 "[ . 1 ]"
1 11 DC 0.304 0.040 5 0 "[ . 1 ]"
1 12 DG 0.249 0.026 5 0 "[ . 1 ]"
2 1 DC 0.249 0.026 5 0 "[ . 1 ]"
2 2 DG 0.304 0.040 5 0 "[ . 1 ]"
2 3 DC 0.441 0.082 11 0 "[ . 1 ]"
2 4 DA 0.919 0.072 2 0 "[ . 1 ]"
2 5 DG 1.002 0.111 11 0 "[ . 1 ]"
2 6 6MA 1.051 0.125 8 0 "[ . 1 ]"
2 7 DT 1.588 0.148 2 0 "[ . 1 ]"
2 8 DC 0.559 0.050 7 0 "[ . 1 ]"
2 9 DT 0.954 0.103 4 0 "[ . 1 ]"
2 10 DC 0.583 0.062 12 0 "[ . 1 ]"
2 11 DG 0.134 0.027 5 0 "[ . 1 ]"
2 12 DC 0.480 0.039 2 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 O6 2 12 DC N4 2.950 2.750 3.150 2.725 2.711 2.741 0.039 2 0 "[ . 1 ]" 2
2 1 1 DG N1 2 12 DC N3 2.900 2.700 3.100 2.781 2.772 2.792 . 0 0 "[ . 1 ]" 2
3 1 1 DG N2 2 12 DC O2 2.950 2.750 3.150 2.735 2.721 2.755 0.029 12 0 "[ . 1 ]" 2
4 1 2 DC N4 2 11 DG O6 2.950 2.750 3.150 2.755 2.723 2.796 0.027 5 0 "[ . 1 ]" 2
5 1 2 DC N3 2 11 DG N1 2.900 2.700 3.100 2.864 2.777 2.985 . 0 0 "[ . 1 ]" 2
6 1 2 DC O2 2 11 DG N2 2.950 2.750 3.150 2.870 2.741 3.173 0.023 5 0 "[ . 1 ]" 2
7 1 3 DG O6 2 10 DC N4 2.950 2.750 3.150 2.730 2.694 2.792 0.056 9 0 "[ . 1 ]" 2
8 1 3 DG N1 2 10 DC N3 2.900 2.700 3.100 2.788 2.755 2.961 . 0 0 "[ . 1 ]" 2
9 1 3 DG N2 2 10 DC O2 2.950 2.750 3.150 2.765 2.688 3.155 0.062 12 0 "[ . 1 ]" 2
10 1 4 DA N6 2 9 DT O4 2.950 2.750 3.150 2.918 2.697 3.175 0.053 5 0 "[ . 1 ]" 2
11 1 4 DA N1 2 9 DT N3 2.900 2.700 3.100 3.157 3.114 3.203 0.103 4 0 "[ . 1 ]" 2
12 1 5 DG O6 2 8 DC N4 2.950 2.750 3.150 2.899 2.706 3.198 0.048 11 0 "[ . 1 ]" 2
13 1 5 DG N1 2 8 DC N3 2.900 2.700 3.100 2.750 2.719 2.845 . 0 0 "[ . 1 ]" 2
14 1 5 DG N2 2 8 DC O2 2.950 2.750 3.150 2.727 2.700 2.843 0.050 7 0 "[ . 1 ]" 2
15 1 6 6MA N6 2 7 DT O4 2.950 2.750 3.150 2.942 2.870 3.083 . 0 0 "[ . 1 ]" 2
16 1 6 6MA N1 2 7 DT N3 2.900 2.700 3.100 3.232 3.217 3.248 0.148 2 0 "[ . 1 ]" 2
17 1 7 DT O4 2 6 6MA N6 2.950 2.750 3.150 3.021 2.882 3.148 . 0 0 "[ . 1 ]" 2
18 1 7 DT N3 2 6 6MA N1 2.900 2.700 3.100 3.188 3.165 3.225 0.125 8 0 "[ . 1 ]" 2
19 1 8 DC N4 2 5 DG O6 2.950 2.750 3.150 2.963 2.840 3.092 . 0 0 "[ . 1 ]" 2
20 1 8 DC N3 2 5 DG N1 2.900 2.700 3.100 2.868 2.827 2.916 . 0 0 "[ . 1 ]" 2
21 1 8 DC O2 2 5 DG N2 2.950 2.750 3.150 2.666 2.639 2.696 0.111 11 0 "[ . 1 ]" 2
22 1 9 DT O4 2 4 DA N6 2.950 2.750 3.150 3.189 3.153 3.218 0.068 3 0 "[ . 1 ]" 2
23 1 9 DT N3 2 4 DA N1 2.900 2.700 3.100 3.137 3.115 3.172 0.072 2 0 "[ . 1 ]" 2
24 1 10 DG O6 2 3 DC N4 2.950 2.750 3.150 2.758 2.718 2.987 0.032 7 0 "[ . 1 ]" 2
25 1 10 DG N1 2 3 DC N3 2.900 2.700 3.100 2.803 2.784 2.884 . 0 0 "[ . 1 ]" 2
26 1 10 DG N2 2 3 DC O2 2.950 2.750 3.150 2.730 2.668 2.766 0.082 11 0 "[ . 1 ]" 2
27 1 11 DC N4 2 2 DG O6 2.950 2.750 3.150 2.740 2.710 2.839 0.040 5 0 "[ . 1 ]" 2
28 1 11 DC N3 2 2 DG N1 2.900 2.700 3.100 2.810 2.788 2.831 . 0 0 "[ . 1 ]" 2
29 1 11 DC O2 2 2 DG N2 2.950 2.750 3.150 2.769 2.719 2.845 0.031 11 0 "[ . 1 ]" 2
30 1 12 DG O6 2 1 DC N4 2.950 2.750 3.150 2.731 2.724 2.736 0.026 5 0 "[ . 1 ]" 2
31 1 12 DG N1 2 1 DC N3 2.900 2.700 3.100 2.798 2.782 2.831 . 0 0 "[ . 1 ]" 2
32 1 12 DG N2 2 1 DC O2 2.950 2.750 3.150 2.789 2.742 2.854 0.008 6 0 "[ . 1 ]" 2
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