NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641172 |
6jcd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6jcd
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 299
_Distance_constraint_stats_list.Viol_count 715
_Distance_constraint_stats_list.Viol_total 3718.020
_Distance_constraint_stats_list.Viol_max 2.825
_Distance_constraint_stats_list.Viol_rms 0.3271
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1243
_Distance_constraint_stats_list.Viol_average_violations_only 0.5200
_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 DT 2.589 0.625 10 2 "[ - . +]"
1 2 DG 36.408 2.509 9 10 [*-******+*]
1 3 DG 35.633 2.825 9 10 [-*******+*]
1 4 DT 31.392 2.825 9 9 "[- ******+*]"
1 5 DT 8.930 0.933 5 6 "[ -**+* * 1]"
1 6 DG 52.561 1.415 2 10 [-+********]
1 7 DT 36.056 1.687 1 10 [+*******-*]
1 8 DG 53.573 1.950 2 10 [*+******-*]
1 9 DG 19.836 1.051 10 6 "[ * ** *- +]"
1 10 DT 13.714 1.051 10 7 "[ * ** **-+]"
1 11 DT 0.959 0.533 9 1 "[ . +1]"
1 12 DT 4.135 0.603 5 5 "[**- + * 1]"
1 13 DG 4.186 0.585 6 1 "[ .+ 1]"
1 14 DG 9.653 0.646 7 5 "[* * *-+ 1]"
1 15 DT 24.562 0.991 7 9 "[*****-+ **]"
1 16 DG 48.146 2.049 5 10 [****+*-***]
1 17 DT 43.563 1.950 2 10 [*+****-***]
1 18 DT 64.648 2.049 5 10 [****+*-***]
1 19 DG 74.630 1.762 2 10 [*+******-*]
1 20 DG 52.816 2.509 9 10 [*-******+*]
1 21 DT 41.028 1.830 1 10 [+***-*****]
1 22 DG 7.354 0.746 4 10 [***+*-****]
1 23 DG 19.577 2.293 2 9 [*+*-.*****]
1 24 DT 18.943 2.293 2 9 [*+*-.*****]
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 DT C7 1 1 DT H6 2.400 . 3.500 2.659 2.658 2.660 . 0 0 "[ . 1]" 1
2 1 4 DT C7 1 4 DT H6 2.400 . 3.500 2.658 2.656 2.660 . 0 0 "[ . 1]" 1
3 1 5 DT C7 1 5 DT H6 2.400 . 3.500 2.658 2.651 2.663 . 0 0 "[ . 1]" 1
4 1 7 DT C7 1 7 DT H6 2.400 . 3.500 2.659 2.658 2.660 . 0 0 "[ . 1]" 1
5 1 10 DT C7 1 10 DT H6 2.400 . 3.500 2.658 2.654 2.660 . 0 0 "[ . 1]" 1
6 1 12 DT C7 1 12 DT H6 2.400 . 3.500 2.659 2.658 2.663 . 0 0 "[ . 1]" 1
7 1 11 DT C7 1 11 DT H6 2.400 . 3.500 2.660 2.659 2.664 . 0 0 "[ . 1]" 1
8 1 15 DT C7 1 15 DT H6 2.400 . 3.500 2.659 2.658 2.661 . 0 0 "[ . 1]" 1
9 1 18 DT C7 1 18 DT H6 2.400 . 3.500 2.660 2.659 2.661 . 0 0 "[ . 1]" 1
10 1 17 DT C7 1 17 DT H6 2.400 . 3.500 2.659 2.653 2.662 . 0 0 "[ . 1]" 1
11 1 21 DT C7 1 21 DT H6 2.400 . 3.500 2.660 2.658 2.663 . 0 0 "[ . 1]" 1
12 1 24 DT C7 1 24 DT H6 2.400 . 3.500 2.659 2.658 2.660 . 0 0 "[ . 1]" 1
13 1 2 DG H1' 1 2 DG H8 2.400 . 3.000 2.602 2.590 2.648 . 0 0 "[ . 1]" 1
14 1 8 DG H1' 1 8 DG H8 2.400 . 3.000 2.590 2.583 2.593 . 0 0 "[ . 1]" 1
15 1 13 DG H1' 1 13 DG H8 2.400 . 3.000 2.588 2.577 2.604 . 0 0 "[ . 1]" 1
16 1 19 DG H1' 1 19 DG H8 2.400 . 3.000 3.291 2.740 3.591 0.591 5 2 "[ - + 1]" 1
17 1 3 DG H2' 1 3 DG H8 2.400 . 3.000 2.526 2.369 2.697 . 0 0 "[ . 1]" 1
18 1 5 DT H2' 1 5 DT H6 2.400 . 3.000 3.161 2.181 3.567 0.567 3 2 "[ -+ . 1]" 1
19 1 10 DT Q2' 1 10 DT H6 2.400 2.250 3.000 2.440 2.155 2.867 0.095 1 0 "[ . 1]" 1
20 1 12 DT H2' 1 12 DT H6 2.400 . 3.000 2.769 2.208 3.472 0.472 10 0 "[ . 1]" 1
21 1 14 DG H2' 1 14 DG H8 2.400 . 3.000 2.406 2.262 2.483 . 0 0 "[ . 1]" 1
22 1 16 DG H2' 1 16 DG H8 2.400 . 3.000 2.713 2.179 3.316 0.316 10 0 "[ . 1]" 1
23 1 2 DG H2'' 1 3 DG H8 2.400 . 3.000 2.320 2.191 2.544 . 0 0 "[ . 1]" 1
24 1 6 DG H8 1 19 DG Q2' . 2.850 3.000 3.893 3.005 4.415 1.415 2 8 "[*+***-* *1]" 1
25 1 21 DT H2' 1 21 DT H6 2.400 . 3.000 2.599 2.232 3.152 0.152 8 0 "[ . 1]" 1
26 1 3 DG H1' 1 3 DG H8 3.800 2.850 4.750 3.912 3.907 3.917 . 0 0 "[ . 1]" 1
27 1 6 DG H1' 1 6 DG H8 3.800 2.850 4.750 3.365 3.264 3.473 . 0 0 "[ . 1]" 1
28 1 9 DG H1' 1 9 DG H8 3.800 2.850 4.750 3.908 3.875 3.920 . 0 0 "[ . 1]" 1
29 1 14 DG H1' 1 14 DG H8 4.800 3.600 6.000 3.914 3.904 3.918 . 0 0 "[ . 1]" 1
30 1 2 DG H1' 1 3 DG H8 3.800 2.850 4.750 4.388 4.013 4.666 . 0 0 "[ . 1]" 1
31 1 2 DG H8 1 3 DG H1' 3.800 2.850 4.750 4.347 3.861 4.943 0.193 2 0 "[ . 1]" 1
32 1 6 DG H1' 1 19 DG H8 3.000 2.250 3.750 2.940 2.843 3.068 . 0 0 "[ . 1]" 1
33 1 6 DG H8 1 19 DG H8 4.800 3.600 6.000 4.672 4.396 5.093 . 0 0 "[ . 1]" 1
34 1 8 DG H1' 1 9 DG H8 3.800 2.850 4.750 4.494 4.252 4.778 0.028 4 0 "[ . 1]" 1
35 1 8 DG H8 1 9 DG H1' 4.800 3.600 6.000 4.450 4.141 5.670 . 0 0 "[ . 1]" 1
36 1 13 DG H1' 1 14 DG H8 4.800 3.600 6.000 4.441 4.190 4.733 . 0 0 "[ . 1]" 1
37 1 13 DG H8 1 14 DG H8 4.800 3.600 6.000 5.038 4.619 5.369 . 0 0 "[ . 1]" 1
38 1 6 DG H8 1 19 DG H1' 3.800 2.850 4.750 2.592 2.271 3.060 0.579 6 2 "[ -+ 1]" 1
39 1 15 DT H1' 1 15 DT H6 3.800 2.850 4.750 3.659 3.618 3.717 . 0 0 "[ . 1]" 1
40 1 18 DT H1' 1 18 DT H6 3.800 2.850 4.750 3.681 3.597 3.731 . 0 0 "[ . 1]" 1
41 1 17 DT H1' 1 17 DT H6 3.800 2.850 4.750 3.023 2.900 3.180 . 0 0 "[ . 1]" 1
42 1 20 DG H1' 1 20 DG H8 3.800 2.850 4.750 3.903 3.890 3.917 . 0 0 "[ . 1]" 1
43 1 14 DG H1' 1 15 DT H6 3.800 2.850 4.750 4.325 3.727 4.689 . 0 0 "[ . 1]" 1
44 1 14 DG H8 1 15 DT H1' 6.000 4.500 7.500 6.795 6.518 7.201 . 0 0 "[ . 1]" 1
45 1 14 DG H8 1 15 DT H6 3.800 2.850 4.750 4.412 4.258 4.675 . 0 0 "[ . 1]" 1
46 1 18 DT H1' 1 20 DG H8 4.800 3.600 6.000 4.971 4.335 5.328 . 0 0 "[ . 1]" 1
47 1 17 DT H1' 1 18 DT H6 4.800 3.600 6.000 5.630 5.232 5.834 . 0 0 "[ . 1]" 1
48 1 8 DG H8 1 17 DT H6 4.800 3.600 6.000 3.631 2.792 4.142 0.808 4 1 "[ +. 1]" 1
49 1 19 DG H1' 1 20 DG H8 4.800 3.600 6.800 5.620 4.994 6.708 . 0 0 "[ . 1]" 1
50 1 2 DG H8 1 20 DG H1' 3.000 2.250 3.750 4.386 3.466 4.809 1.059 4 7 "[-**+* * *1]" 1
51 1 19 DG H8 1 20 DG H8 6.000 4.500 7.500 6.197 5.780 7.020 . 0 0 "[ . 1]" 1
52 1 15 DT H1' 1 16 DG H8 4.800 3.600 6.000 4.830 4.207 5.039 . 0 0 "[ . 1]" 1
53 1 15 DT H6 1 16 DG H8 4.800 3.600 6.000 6.541 5.847 6.922 0.922 1 6 "[+ ***- *1]" 1
54 1 16 DG H1' 1 16 DG H8 3.800 2.850 4.750 3.880 3.799 3.923 . 0 0 "[ . 1]" 1
55 1 16 DG H1' 1 18 DT H6 3.800 2.850 4.750 5.908 5.092 6.754 2.004 6 8 "[ *-**+* **]" 1
56 1 16 DG H1' 1 17 DT H6 4.800 3.600 6.000 4.074 3.086 4.978 0.514 6 1 "[ .+ 1]" 1
57 1 18 DT H1' 1 21 DT H6 4.800 3.600 6.000 7.519 7.246 7.830 1.830 1 10 [+****-****] 1
58 1 20 DG H1' 1 21 DT H6 3.800 2.850 4.750 4.527 3.541 5.004 0.254 10 0 "[ . 1]" 1
59 1 21 DT H1' 1 21 DT H6 3.800 2.850 4.750 3.696 3.604 3.733 . 0 0 "[ . 1]" 1
60 1 1 DT H1' 1 1 DT H6 3.800 2.850 4.750 3.730 3.722 3.734 . 0 0 "[ . 1]" 1
61 1 3 DG H1' 1 4 DT H6 3.800 2.850 4.750 3.961 3.347 4.456 . 0 0 "[ . 1]" 1
62 1 3 DG H8 1 4 DT H1' 4.800 3.600 6.000 7.355 5.340 8.825 2.825 9 8 "[* ***-*+*]" 1
63 1 4 DT H1' 1 4 DT H6 3.800 2.850 4.750 3.723 3.649 3.747 . 0 0 "[ . 1]" 1
64 1 4 DT H1' 1 5 DT H6 3.800 2.850 4.750 3.241 2.681 3.782 0.169 10 0 "[ . 1]" 1
65 1 3 DG H8 1 4 DT H6 3.800 2.850 4.750 5.367 4.640 5.862 1.112 1 7 "[+ **-***1]" 1
66 1 5 DT H1' 1 5 DT H6 3.800 2.850 4.750 3.577 3.461 3.727 . 0 0 "[ . 1]" 1
67 1 5 DT H1' 1 6 DG H8 4.800 3.600 6.000 3.464 2.818 4.416 0.782 6 3 "[ *.+ - 1]" 1
68 1 6 DG H1' 1 7 DT H6 3.800 2.850 4.750 5.419 5.054 5.810 1.060 1 6 "[+ -*** *1]" 1
69 1 7 DT H1' 1 7 DT H6 3.800 2.850 4.750 3.733 3.730 3.737 . 0 0 "[ . 1]" 1
70 1 7 DT H1' 1 8 DG H8 4.800 3.600 6.300 7.298 6.955 7.505 1.205 1 10 [+**-******] 1
71 1 7 DT H1' 1 9 DG H8 3.800 2.850 4.750 3.595 3.330 4.094 . 0 0 "[ . 1]" 1
72 1 9 DG H1' 1 10 DT H6 3.800 2.850 4.750 5.077 4.692 5.794 1.044 10 2 "[ . - +]" 1
73 1 9 DG H8 1 10 DT H1' 4.800 3.600 6.000 6.369 5.567 7.051 1.051 10 4 "[ - ** +]" 1
74 1 10 DT H1' 1 10 DT H6 3.800 2.850 4.750 3.713 3.659 3.736 . 0 0 "[ . 1]" 1
75 1 9 DG H8 1 10 DT H6 4.800 3.600 6.000 5.557 5.080 6.167 0.167 10 0 "[ . 1]" 1
76 1 12 DT H1' 1 12 DT H6 4.800 3.600 6.000 3.326 2.997 3.732 0.603 5 5 "[**- + * 1]" 1
77 1 11 DT H1' 1 11 DT H6 3.000 2.250 3.750 3.710 3.572 3.744 . 0 0 "[ . 1]" 1
78 1 21 DT H1' 1 22 DG H8 4.800 3.600 6.000 5.501 5.047 5.825 . 0 0 "[ . 1]" 1
79 1 20 DG H8 1 21 DT H6 4.800 3.600 6.000 4.813 4.293 5.320 . 0 0 "[ . 1]" 1
80 1 22 DG H1' 1 22 DG H8 4.800 3.600 6.000 3.841 3.506 3.901 0.094 6 0 "[ . 1]" 1
81 1 22 DG H1' 1 23 DG H8 3.800 2.850 4.750 4.169 3.004 4.745 . 0 0 "[ . 1]" 1
82 1 23 DG H1' 1 23 DG H8 3.000 2.250 3.750 3.877 3.676 3.917 0.167 7 0 "[ . 1]" 1
83 1 23 DG H1' 1 24 DT H6 3.800 2.850 4.750 5.818 4.100 7.043 2.293 2 7 "[*+- .*** *]" 1
84 1 24 DT H1' 1 24 DT H6 4.800 3.600 6.000 3.635 3.221 3.738 0.379 7 0 "[ . 1]" 1
85 1 23 DG H8 1 24 DT H6 4.800 3.600 6.000 6.247 5.052 7.640 1.640 9 2 "[ -. +1]" 1
86 1 2 DG H2' 1 2 DG H8 3.800 2.850 4.750 4.389 4.195 4.541 . 0 0 "[ . 1]" 1
87 1 2 DG H2'' 1 2 DG H8 3.800 2.850 4.750 3.705 3.537 3.905 . 0 0 "[ . 1]" 1
88 1 3 DG H2'' 1 3 DG H8 4.800 3.600 6.000 4.045 3.866 4.258 . 0 0 "[ . 1]" 1
89 1 6 DG Q2' 1 6 DG H8 3.800 2.850 4.750 4.023 3.891 4.189 . 0 0 "[ . 1]" 1
90 1 8 DG H2' 1 8 DG H8 4.800 3.600 6.000 4.513 4.435 4.594 . 0 0 "[ . 1]" 1
91 1 8 DG H2'' 1 8 DG H8 3.800 2.850 4.750 3.882 3.763 4.612 . 0 0 "[ . 1]" 1
92 1 9 DG H2' 1 9 DG H8 3.000 2.250 3.750 2.618 2.317 2.984 . 0 0 "[ . 1]" 1
93 1 9 DG H2'' 1 9 DG H8 3.800 2.850 4.750 3.934 3.737 4.478 . 0 0 "[ . 1]" 1
94 1 13 DG H2' 1 13 DG H8 3.800 2.850 4.750 4.444 4.338 4.528 . 0 0 "[ . 1]" 1
95 1 13 DG H2'' 1 13 DG H8 3.800 2.850 4.750 3.855 3.731 4.088 . 0 0 "[ . 1]" 1
96 1 14 DG H2'' 1 14 DG H8 3.800 2.850 4.750 3.704 3.602 3.815 . 0 0 "[ . 1]" 1
97 1 19 DG Q2' 1 19 DG H8 3.800 2.850 4.750 4.149 3.859 4.289 . 0 0 "[ . 1]" 1
98 1 2 DG H2' 1 3 DG H8 3.000 2.250 3.750 2.965 2.752 3.478 . 0 0 "[ . 1]" 1
99 1 6 DG Q2' 1 19 DG H8 . 3.600 4.750 4.203 3.843 4.684 . 0 0 "[ . 1]" 1
100 1 8 DG H2' 1 9 DG H8 3.800 2.850 4.750 3.029 2.851 3.922 . 0 0 "[ . 1]" 1
101 1 8 DG H2'' 1 9 DG H8 3.000 2.250 3.750 2.508 2.198 3.162 0.052 7 0 "[ . 1]" 1
102 1 13 DG H2' 1 14 DG H8 3.000 2.250 3.750 2.937 2.848 3.316 . 0 0 "[ . 1]" 1
103 1 13 DG H2'' 1 14 DG H8 3.000 2.250 3.750 2.340 2.200 2.623 0.050 3 0 "[ . 1]" 1
104 1 13 DG H8 1 14 DG H2' 4.800 3.600 6.000 6.093 5.769 6.553 0.553 6 1 "[ .+ 1]" 1
105 1 15 DT H2' 1 15 DT H6 3.000 2.250 3.750 2.979 2.714 3.231 . 0 0 "[ . 1]" 1
106 1 15 DT H2'' 1 15 DT H6 3.800 2.850 4.750 4.174 3.953 4.373 . 0 0 "[ . 1]" 1
107 1 18 DT H2' 1 18 DT H6 2.400 . 3.000 2.743 2.309 3.191 0.191 7 0 "[ . 1]" 1
108 1 18 DT H2'' 1 18 DT H6 3.000 2.250 4.000 4.006 3.629 4.290 0.290 8 0 "[ . 1]" 1
109 1 17 DT Q2' 1 17 DT H6 3.800 3.600 4.750 3.970 3.860 4.045 . 0 0 "[ . 1]" 1
110 1 20 DG Q2' 1 20 DG H8 3.000 2.850 3.750 2.552 2.142 2.865 0.708 3 2 "[ + . - 1]" 1
111 1 14 DG H2' 1 15 DT H6 3.800 2.850 4.750 3.415 3.211 3.558 . 0 0 "[ . 1]" 1
112 1 14 DG H2'' 1 15 DT H6 3.000 2.250 3.750 2.691 2.312 2.953 . 0 0 "[ . 1]" 1
113 1 14 DG H8 1 15 DT C7 3.000 2.250 4.250 3.840 3.663 4.146 . 0 0 "[ . 1]" 1
114 1 14 DG H8 1 15 DT H2' 6.000 4.500 7.500 7.331 6.986 7.641 0.141 3 0 "[ . 1]" 1
115 1 8 DG H8 1 17 DT C7 3.000 2.250 4.250 3.491 3.357 3.853 . 0 0 "[ . 1]" 1
116 1 17 DT Q2' 1 18 DT H6 3.800 2.850 4.750 3.107 2.776 3.271 0.074 1 0 "[ . 1]" 1
117 1 17 DT Q2' 1 19 DG H8 4.800 3.600 6.000 6.574 5.550 7.762 1.762 2 6 "[-+ ** * *]" 1
118 1 19 DG Q2' 1 20 DG H8 4.800 3.600 6.000 3.064 2.138 5.038 1.462 6 7 "[*-* *+* *1]" 1
119 1 2 DG H8 1 20 DG Q2' 4.800 3.600 6.000 6.071 5.396 6.467 0.467 4 0 "[ . 1]" 1
120 1 15 DT H2' 1 16 DG H8 3.000 2.250 3.750 3.661 3.142 4.321 0.571 9 1 "[ . +1]" 1
121 1 15 DT H2'' 1 16 DG H8 3.000 2.250 3.750 2.843 2.792 2.874 . 0 0 "[ . 1]" 1
122 1 16 DG H2'' 1 16 DG H8 3.000 2.250 4.000 4.035 3.728 4.464 0.464 5 0 "[ . 1]" 1
123 1 16 DG H8 1 18 DT C7 4.800 3.600 6.000 7.469 6.961 8.049 2.049 5 10 [**-*+*****] 1
124 1 20 DG Q2' 1 21 DT H6 . 2.850 3.750 2.660 2.533 2.806 0.317 4 0 "[ . 1]" 1
125 1 18 DT H6 1 21 DT C7 4.800 3.600 6.500 7.268 6.777 7.999 1.499 8 9 "[****- *+**]" 1
126 1 20 DG H8 1 21 DT C7 3.000 2.250 4.250 3.697 3.317 4.301 0.051 8 0 "[ . 1]" 1
127 1 21 DT H2'' 1 21 DT H6 3.000 2.250 3.750 3.970 3.651 4.391 0.641 8 2 "[ . +-1]" 1
128 1 1 DT H2' 1 1 DT H6 3.000 2.250 3.750 2.271 2.193 2.461 0.057 8 0 "[ . 1]" 1
129 1 1 DT H2'' 1 1 DT H6 3.800 2.850 4.750 3.746 3.579 3.913 . 0 0 "[ . 1]" 1
130 1 3 DG H2' 1 4 DT H6 3.800 2.850 4.750 3.517 2.999 4.010 . 0 0 "[ . 1]" 1
131 1 3 DG H2'' 1 4 DT H6 3.000 2.250 3.750 2.342 2.199 2.639 0.051 3 0 "[ . 1]" 1
132 1 3 DG H8 1 4 DT C7 3.000 2.250 4.250 4.789 4.124 5.303 1.053 9 6 "[ * *-**+1]" 1
133 1 4 DT H2' 1 4 DT H6 3.000 2.250 3.750 2.312 2.141 2.945 0.109 10 0 "[ . 1]" 1
134 1 3 DG H8 1 4 DT H2' 6.000 4.500 7.500 7.411 6.418 8.169 0.669 8 2 "[- . + 1]" 1
135 1 4 DT H2'' 1 4 DT H6 3.000 2.250 3.750 3.832 3.706 4.048 0.298 9 0 "[ . 1]" 1
136 1 5 DT H2'' 1 5 DT H6 3.800 2.850 4.750 4.362 3.671 4.584 . 0 0 "[ . 1]" 1
137 1 5 DT H2'' 1 6 DG H8 4.800 3.600 6.000 5.023 3.780 5.846 . 0 0 "[ . 1]" 1
138 1 5 DT H2' 1 6 DG H8 4.800 3.600 6.000 5.540 4.961 6.003 0.003 10 0 "[ . 1]" 1
139 1 5 DT H6 1 6 DG Q2' 6.000 4.500 7.500 7.057 6.525 7.696 0.196 1 0 "[ . 1]" 1
140 1 6 DG Q2' 1 7 DT H6 . 2.850 3.750 2.920 2.690 3.154 0.160 7 0 "[ . 1]" 1
141 1 7 DT C7 1 19 DG H8 6.000 4.500 8.000 8.931 8.474 9.687 1.687 1 9 [+***.-****] 1
142 1 7 DT H2' 1 7 DT H6 3.000 2.250 3.750 2.188 2.183 2.197 0.067 2 0 "[ . 1]" 1
143 1 7 DT H2'' 1 7 DT H6 3.000 2.250 3.750 3.530 3.518 3.539 . 0 0 "[ . 1]" 1
144 1 9 DG H2' 1 10 DT H6 3.000 2.250 3.750 3.454 3.283 3.783 0.033 4 0 "[ . 1]" 1
145 1 9 DG H2'' 1 10 DT H6 3.800 2.850 4.750 2.934 2.794 3.614 0.056 1 0 "[ . 1]" 1
146 1 9 DG H8 1 10 DT C7 3.800 2.850 5.250 5.655 4.754 6.285 1.035 8 4 "[ - *. + *]" 1
147 1 10 DT Q2' 1 11 DT H6 3.800 2.850 4.750 4.408 3.836 4.562 . 0 0 "[ . 1]" 1
148 1 12 DT H2'' 1 12 DT H6 3.800 2.850 4.750 3.519 2.773 4.575 0.077 5 0 "[ . 1]" 1
149 1 10 DT H6 1 11 DT C7 4.800 3.600 6.500 6.368 5.641 7.033 0.533 9 1 "[ . +1]" 1
150 1 11 DT H2' 1 11 DT H6 3.000 2.250 3.750 2.479 2.191 3.287 0.059 7 0 "[ . 1]" 1
151 1 11 DT H2'' 1 11 DT H6 3.800 2.850 4.750 3.891 3.554 4.474 . 0 0 "[ . 1]" 1
152 1 21 DT H2' 1 22 DG H8 3.800 2.850 4.750 4.050 3.830 4.421 . 0 0 "[ . 1]" 1
153 1 21 DT H2'' 1 22 DG H8 3.800 2.850 4.750 3.512 3.208 3.925 . 0 0 "[ . 1]" 1
154 1 21 DT H6 1 22 DG Q2' 6.000 4.500 7.500 6.693 4.432 7.718 0.218 8 0 "[ . 1]" 1
155 1 22 DG Q2' 1 22 DG H8 3.000 2.850 3.750 2.178 2.104 2.221 0.746 4 10 [***+*-****] 1
156 1 22 DG Q2' 1 23 DG H8 3.000 2.250 3.750 3.163 2.607 4.007 0.257 9 0 "[ . 1]" 1
157 1 23 DG Q2' 1 23 DG H8 3.000 2.250 3.750 2.377 2.119 2.966 0.131 3 0 "[ . 1]" 1
158 1 23 DG Q2' 1 24 DT H6 3.800 2.850 4.750 3.859 3.397 4.666 . 0 0 "[ . 1]" 1
159 1 23 DG H8 1 24 DT C7 4.800 3.600 6.500 5.748 4.721 6.250 . 0 0 "[ . 1]" 1
160 1 24 DT H2' 1 24 DT H6 3.000 2.250 3.750 2.190 2.178 2.198 0.072 6 0 "[ . 1]" 1
161 1 24 DT H2'' 1 24 DT H6 3.000 2.250 3.750 3.318 2.433 3.557 . 0 0 "[ . 1]" 1
162 1 3 DG H3' 1 3 DG H8 3.800 2.850 4.750 4.304 4.164 4.427 . 0 0 "[ . 1]" 1
163 1 6 DG H3' 1 6 DG H8 4.800 3.600 6.000 5.537 5.306 5.812 . 0 0 "[ . 1]" 1
164 1 8 DG H3' 1 8 DG H8 4.800 3.600 6.000 6.101 6.074 6.118 0.118 2 0 "[ . 1]" 1
165 1 9 DG H3' 1 9 DG H8 3.800 2.850 4.750 4.440 4.146 4.703 . 0 0 "[ . 1]" 1
166 1 13 DG H3' 1 13 DG H8 4.800 3.600 6.000 6.060 6.006 6.105 0.105 8 0 "[ . 1]" 1
167 1 14 DG H3' 1 14 DG H8 3.800 2.850 4.750 4.359 4.335 4.393 . 0 0 "[ . 1]" 1
168 1 19 DG H3' 1 19 DG H8 4.800 3.600 6.000 4.805 3.823 5.428 . 0 0 "[ . 1]" 1
169 1 6 DG H8 1 19 DG H3' 4.800 3.600 6.000 6.161 5.492 6.579 0.579 1 1 "[+ . 1]" 1
170 1 6 DG H4' 1 19 DG H8 3.800 2.850 4.750 5.473 5.165 6.123 1.373 5 9 "[- **+*****]" 1
171 1 8 DG H3' 1 9 DG H8 3.800 2.850 4.750 4.572 4.331 5.226 0.476 4 0 "[ . 1]" 1
172 1 8 DG H8 1 9 DG H3' 4.800 3.600 6.000 6.492 6.218 6.949 0.949 8 3 "[ *. + -]" 1
173 1 13 DG H3' 1 14 DG H8 3.800 2.850 4.750 4.391 4.150 4.666 . 0 0 "[ . 1]" 1
174 1 15 DT H3' 1 15 DT H6 3.800 2.850 4.750 4.030 3.770 4.306 . 0 0 "[ . 1]" 1
175 1 18 DT H3' 1 18 DT H6 3.800 2.850 4.750 4.270 3.716 4.650 . 0 0 "[ . 1]" 1
176 1 20 DG H3' 1 20 DG H8 3.800 2.850 4.750 4.082 3.798 4.320 . 0 0 "[ . 1]" 1
177 1 20 DG H4' 1 20 DG H8 3.800 2.850 4.750 4.843 4.764 4.944 0.194 6 0 "[ . 1]" 1
178 1 14 DG H4' 1 14 DG H8 4.800 3.600 6.000 4.953 4.923 4.971 . 0 0 "[ . 1]" 1
179 1 14 DG H5' 1 14 DG H8 4.800 3.600 6.000 4.486 4.354 4.607 . 0 0 "[ . 1]" 1
180 1 14 DG H5'' 1 14 DG H8 3.800 2.850 4.750 5.034 4.776 5.188 0.438 3 0 "[ . 1]" 1
181 1 14 DG H3' 1 15 DT H6 3.800 2.850 4.750 5.210 4.933 5.396 0.646 7 5 "[* * *-+ 1]" 1
182 1 8 DG H3' 1 17 DT H6 4.800 3.600 6.000 6.906 6.409 7.214 1.214 8 9 "[** *-**+**]" 1
183 1 13 DG H8 1 14 DG H4' 4.800 3.600 6.000 4.730 4.513 5.227 . 0 0 "[ . 1]" 1
184 1 17 DT H3' 1 18 DT H6 3.800 2.850 4.750 3.213 2.418 3.557 0.432 8 0 "[ . 1]" 1
185 1 19 DG H3' 1 20 DG H8 3.800 2.850 4.750 3.058 2.354 3.628 0.496 9 0 "[ . 1]" 1
186 1 2 DG H8 1 20 DG H3' 4.800 3.600 6.000 7.767 6.708 8.509 2.509 9 10 [*******-+*] 1
187 1 15 DT H3' 1 16 DG H8 3.800 2.850 4.750 4.306 3.790 4.662 . 0 0 "[ . 1]" 1
188 1 16 DG H3' 1 16 DG H8 3.800 2.850 4.750 4.474 4.152 4.819 0.069 10 0 "[ . 1]" 1
189 1 16 DG H4' 1 16 DG H8 4.800 3.600 6.000 4.758 4.588 5.129 . 0 0 "[ . 1]" 1
190 1 20 DG H3' 1 21 DT H6 3.800 2.850 4.750 4.905 4.459 5.463 0.713 8 1 "[ . + 1]" 1
191 1 21 DT H3' 1 21 DT H6 3.800 2.850 4.750 4.168 3.898 4.477 . 0 0 "[ . 1]" 1
192 1 21 DT H4' 1 21 DT H6 4.800 3.600 6.000 4.483 4.257 4.657 . 0 0 "[ . 1]" 1
193 1 1 DT H3' 1 1 DT H6 3.800 2.850 4.750 4.042 3.951 4.191 . 0 0 "[ . 1]" 1
194 1 5 DT H3' 1 5 DT H6 3.800 2.850 4.750 4.524 3.880 4.741 . 0 0 "[ . 1]" 1
195 1 5 DT H3' 1 6 DG H8 3.800 2.850 4.750 4.931 4.540 5.683 0.933 5 1 "[ + 1]" 1
196 1 5 DT H4' 1 5 DT H6 3.800 2.850 4.750 4.240 4.010 4.681 . 0 0 "[ . 1]" 1
197 1 5 DT H4' 1 6 DG H8 3.000 2.250 3.750 2.596 2.171 3.610 0.079 10 0 "[ . 1]" 1
198 1 3 DG H3' 1 4 DT H6 3.800 2.850 4.750 4.742 4.369 5.152 0.402 4 0 "[ . 1]" 1
199 1 4 DT H3' 1 4 DT H6 3.800 2.850 4.750 4.076 3.740 4.517 . 0 0 "[ . 1]" 1
200 1 6 DG H3' 1 7 DT H6 3.800 2.850 5.050 3.848 3.408 4.196 . 0 0 "[ . 1]" 1
201 1 6 DG H4' 1 7 DT H6 6.000 4.500 7.500 6.140 5.861 6.593 . 0 0 "[ . 1]" 1
202 1 7 DT H3' 1 7 DT H6 3.800 2.850 4.750 4.031 3.976 4.083 . 0 0 "[ . 1]" 1
203 1 7 DT H3' 1 19 DG H8 4.800 3.600 6.300 6.849 5.886 7.413 1.113 6 7 "[****.+- *1]" 1
204 1 7 DT H5' 1 7 DT H6 3.800 2.850 4.750 4.295 4.131 4.513 . 0 0 "[ . 1]" 1
205 1 7 DT H5' 1 19 DG H8 3.800 2.850 4.750 3.499 2.725 4.007 0.125 10 0 "[ . 1]" 1
206 1 7 DT H5'' 1 7 DT H6 3.800 2.850 4.750 4.706 4.502 4.939 0.189 2 0 "[ . 1]" 1
207 1 7 DT H5'' 1 19 DG H8 3.800 2.850 4.750 4.797 3.505 5.542 0.792 6 3 "[ * .+ -1]" 1
208 1 9 DG H3' 1 10 DT H6 3.800 2.850 4.750 4.435 4.141 4.843 0.093 9 0 "[ . 1]" 1
209 1 10 DT H3' 1 10 DT H6 3.800 2.850 4.750 4.135 3.929 4.460 . 0 0 "[ . 1]" 1
210 1 10 DT H4' 1 10 DT H6 3.800 2.850 4.750 4.479 4.228 4.693 . 0 0 "[ . 1]" 1
211 1 12 DT H3' 1 12 DT H6 3.800 2.850 4.750 4.488 3.989 4.812 0.062 10 0 "[ . 1]" 1
212 1 11 DT H3' 1 11 DT H6 4.800 3.600 6.000 4.118 3.921 4.669 . 0 0 "[ . 1]" 1
213 1 22 DG H3' 1 22 DG H8 3.800 2.850 4.750 4.332 4.219 4.629 . 0 0 "[ . 1]" 1
214 1 23 DG H3' 1 23 DG H8 3.800 2.850 4.750 4.386 4.204 4.716 . 0 0 "[ . 1]" 1
215 1 23 DG H3' 1 24 DT H6 4.800 3.600 6.000 4.284 2.943 6.436 0.657 6 1 "[ .+ 1]" 1
216 1 23 DG H4' 1 23 DG H8 4.800 3.600 6.000 5.009 4.657 5.529 . 0 0 "[ . 1]" 1
217 1 24 DT H3' 1 24 DT H6 3.800 2.850 4.750 4.172 4.076 4.434 . 0 0 "[ . 1]" 1
218 1 2 DG H2' 1 3 DG H1' 4.800 3.600 6.000 5.899 5.569 6.496 0.496 3 0 "[ . 1]" 1
219 1 2 DG H1' 1 2 DG H3' 3.800 2.850 4.750 3.831 3.805 3.847 . 0 0 "[ . 1]" 1
220 1 3 DG H1' 1 3 DG H3' 3.800 2.850 4.750 3.854 3.813 3.906 . 0 0 "[ . 1]" 1
221 1 6 DG H1' 1 19 DG H1' 3.800 2.850 4.750 3.498 3.001 4.279 . 0 0 "[ . 1]" 1
222 1 6 DG Q2' 1 19 DG H1' 4.800 3.600 6.000 5.101 4.796 5.574 . 0 0 "[ . 1]" 1
223 1 6 DG H1' 1 6 DG H3' 3.800 2.850 4.750 3.824 3.796 3.851 . 0 0 "[ . 1]" 1
224 1 6 DG H3' 1 19 DG H1' 4.800 3.600 6.000 6.841 6.528 7.350 1.350 2 10 [*+-*******] 1
225 1 6 DG H1' 1 6 DG H4' 3.800 2.850 4.750 2.870 2.715 3.296 0.135 7 0 "[ . 1]" 1
226 1 6 DG H4' 1 19 DG H1' 3.800 2.850 4.750 5.038 4.518 5.811 1.061 5 3 "[ * + -1]" 1
227 1 8 DG H1' 1 8 DG H3' 3.800 2.850 4.750 3.804 3.741 3.825 . 0 0 "[ . 1]" 1
228 1 8 DG H1' 1 9 DG H3' 4.800 3.600 6.000 5.682 5.354 6.540 0.540 8 1 "[ . + 1]" 1
229 1 9 DG H1' 1 9 DG H3' 3.800 2.850 4.750 3.823 3.793 3.934 . 0 0 "[ . 1]" 1
230 1 13 DG H1' 1 13 DG H3' 3.800 2.850 4.750 3.809 3.801 3.823 . 0 0 "[ . 1]" 1
231 1 14 DG H1' 1 14 DG H3' 3.800 2.850 4.750 3.818 3.808 3.829 . 0 0 "[ . 1]" 1
232 1 14 DG H1' 1 14 DG H4' 3.800 2.850 4.750 3.061 2.942 3.259 . 0 0 "[ . 1]" 1
233 1 14 DG H1' 1 15 DT C7 4.800 3.600 6.500 5.887 5.496 6.248 . 0 0 "[ . 1]" 1
234 1 14 DG H1' 1 15 DT H1' 4.800 3.600 6.000 4.994 4.571 5.475 . 0 0 "[ . 1]" 1
235 1 14 DG H1' 1 15 DT H2' 6.000 4.500 7.500 6.287 5.416 6.780 . 0 0 "[ . 1]" 1
236 1 8 DG H1' 1 17 DT C7 3.800 2.850 4.750 5.289 4.943 5.565 0.815 4 6 "[* +.** -*]" 1
237 1 15 DT H1' 1 17 DT C7 6.000 4.500 7.500 4.246 3.764 4.746 0.736 4 2 "[ +.- 1]" 1
238 1 17 DT C7 1 17 DT H1' 4.800 3.600 6.000 5.324 5.239 5.431 . 0 0 "[ . 1]" 1
239 1 18 DT H1' 1 18 DT H3' 3.800 2.850 4.750 3.826 3.785 3.915 . 0 0 "[ . 1]" 1
240 1 18 DT H1' 1 18 DT H4' 3.800 2.850 4.750 3.110 2.802 3.303 0.048 10 0 "[ . 1]" 1
241 1 6 DG H1' 1 19 DG Q2' 4.800 3.600 6.000 5.105 4.824 5.597 . 0 0 "[ . 1]" 1
242 1 19 DG H1' 1 19 DG H3' 3.800 2.850 4.750 3.941 3.873 4.114 . 0 0 "[ . 1]" 1
243 1 2 DG H1' 1 20 DG H1' 4.800 3.600 6.000 6.400 5.319 7.018 1.018 9 5 "[ *-** +1]" 1
244 1 20 DG H1' 1 20 DG H3' 3.800 2.850 4.750 3.892 3.847 3.948 . 0 0 "[ . 1]" 1
245 1 20 DG H1' 1 20 DG H4' 3.000 2.250 3.750 2.972 2.724 3.591 . 0 0 "[ . 1]" 1
246 1 15 DT H1' 1 15 DT H4' 3.000 2.250 3.750 2.757 2.668 2.905 . 0 0 "[ . 1]" 1
247 1 16 DG H1' 1 17 DT H1' 4.800 3.600 6.000 4.902 4.411 5.465 . 0 0 "[ . 1]" 1
248 1 16 DG H1' 1 16 DG H3' 3.800 2.850 4.750 3.839 3.767 3.912 . 0 0 "[ . 1]" 1
249 1 16 DG H1' 1 16 DG H4' 3.800 2.850 4.750 3.123 2.663 3.543 0.187 7 0 "[ . 1]" 1
250 1 16 DG H1' 1 17 DT C7 4.800 3.600 6.500 4.816 3.864 5.985 . 0 0 "[ . 1]" 1
251 1 16 DG H1' 1 17 DT Q2' 3.800 2.850 4.750 2.985 2.810 3.254 0.040 1 0 "[ . 1]" 1
252 1 17 DT H1' 1 17 DT H3' 3.800 2.850 4.750 3.819 3.772 3.875 . 0 0 "[ . 1]" 1
253 1 16 DG H1' 1 18 DT C7 3.800 2.850 4.750 5.180 3.943 6.209 1.459 6 5 "[ * *+- *]" 1
254 1 18 DT H1' 1 21 DT C7 3.000 2.250 4.250 5.011 4.697 5.310 1.060 1 9 "[+ ***-****]" 1
255 1 20 DG H1' 1 21 DT C7 3.800 2.850 5.250 5.453 4.742 5.839 0.589 6 1 "[ .+ 1]" 1
256 1 21 DT C7 1 21 DT H1' 4.800 3.600 6.500 5.805 5.732 5.833 . 0 0 "[ . 1]" 1
257 1 21 DT H1' 1 21 DT H3' 3.800 2.850 4.750 3.826 3.806 3.839 . 0 0 "[ . 1]" 1
258 1 1 DT C7 1 1 DT H1' 4.800 3.600 6.500 5.830 5.824 5.833 . 0 0 "[ . 1]" 1
259 1 1 DT H1' 1 1 DT H3' 3.800 2.850 4.750 3.819 3.806 3.834 . 0 0 "[ . 1]" 1
260 1 1 DT H1' 1 2 DG H3' 6.000 4.500 7.500 6.992 4.576 8.125 0.625 10 2 "[ - . +]" 1
261 1 6 DG H1 1 6 DG H21 2.500 . 3.700 2.220 2.219 2.222 . 0 0 "[ . 1]" 1
262 1 6 DG H1 1 6 DG H22 2.500 . 3.700 3.487 3.486 3.489 . 0 0 "[ . 1]" 1
263 1 19 DG H1 1 19 DG H21 2.500 . 3.700 2.219 2.218 2.221 . 0 0 "[ . 1]" 1
264 1 19 DG H1 1 19 DG H22 2.500 . 3.700 3.486 3.485 3.486 . 0 0 "[ . 1]" 1
265 1 8 DG H1 1 8 DG H21 2.500 . 3.700 2.219 2.218 2.221 . 0 0 "[ . 1]" 1
266 1 8 DG H1 1 8 DG H22 2.500 . 3.700 3.486 3.485 3.487 . 0 0 "[ . 1]" 1
267 1 15 DT H3 1 20 DG H1 2.500 . 3.200 3.307 3.136 3.422 0.222 7 0 "[ . 1]" 1
268 1 15 DT H1' 1 17 DT H3 2.500 . 3.200 3.365 2.267 3.791 0.591 3 4 "[ + .*- *1]" 1
269 1 15 DT H3 1 16 DG H1 3.200 2.400 4.000 4.573 3.945 4.991 0.991 7 7 "[ *- **+ **]" 1
270 1 3 DG H1 1 19 DG H1 3.200 2.400 4.000 4.481 3.874 5.059 1.059 10 4 "[ *-*. +]" 1
271 1 2 DG H1 1 13 DG H1 3.200 2.400 4.500 4.668 4.346 5.085 0.585 6 1 "[ .+ 1]" 1
272 1 9 DG H1 1 14 DG H1 3.200 2.400 4.000 3.816 3.343 4.431 0.431 4 0 "[ . 1]" 1
273 1 6 DG H1 1 8 DG H1 3.200 2.400 4.000 4.565 3.846 5.000 1.000 4 6 "[*-*+. **]" 1
274 1 2 DG H1 1 14 DG H8 5.000 3.600 6.400 4.419 4.060 4.938 . 0 0 "[ . 1]" 1
275 1 8 DG H8 1 14 DG H1 5.000 3.600 6.400 5.464 5.258 5.680 . 0 0 "[ . 1]" 1
276 1 8 DG H1 1 19 DG H8 5.000 3.600 6.400 4.621 4.267 4.939 . 0 0 "[ . 1]" 1
277 1 2 DG H8 1 19 DG H1 5.000 3.600 6.400 5.705 5.401 6.061 . 0 0 "[ . 1]" 1
278 1 6 DG H1 1 9 DG H8 5.000 3.600 6.400 4.886 4.378 5.224 . 0 0 "[ . 1]" 1
279 1 3 DG H1 1 6 DG H8 5.000 3.600 6.400 5.282 5.059 5.515 . 0 0 "[ . 1]" 1
280 1 6 DG H22 1 8 DG H1 5.000 3.600 6.400 5.353 4.660 5.913 . 0 0 "[ . 1]" 1
281 1 9 DG H1 1 13 DG H8 5.000 3.600 6.400 5.123 4.676 5.801 . 0 0 "[ . 1]" 1
282 1 3 DG H1 1 19 DG H21 5.000 3.600 6.400 4.645 4.060 5.473 . 0 0 "[ . 1]" 1
283 1 15 DT C7 1 15 DT H3 5.000 3.600 6.900 4.602 4.599 4.604 . 0 0 "[ . 1]" 1
284 1 15 DT H1' 1 15 DT H3 6.000 4.200 7.800 4.525 4.477 4.557 . 0 0 "[ . 1]" 1
285 1 2 DG H1 1 15 DT H3 4.200 3.000 5.400 4.240 3.714 4.713 . 0 0 "[ . 1]" 1
286 1 15 DT H2'' 1 17 DT H3 4.200 3.000 5.400 4.128 3.690 4.711 . 0 0 "[ . 1]" 1
287 1 14 DG H1 1 17 DT H3 4.200 3.000 5.400 4.132 3.245 4.603 . 0 0 "[ . 1]" 1
288 1 2 DG H1 1 20 DG H1 4.200 3.000 5.400 3.870 3.357 4.303 . 0 0 "[ . 1]" 1
289 1 15 DT C7 1 20 DG H1 5.000 3.600 6.900 4.600 4.449 4.824 . 0 0 "[ . 1]" 1
290 1 14 DG H1 1 15 DT H1' 5.000 3.600 6.400 4.852 4.429 5.497 . 0 0 "[ . 1]" 1
291 1 15 DT H2' 1 17 DT H3 5.000 3.600 6.400 5.452 4.957 6.079 . 0 0 "[ . 1]" 1
292 1 15 DT H4' 1 17 DT H3 5.000 3.600 6.400 5.850 4.475 6.480 0.080 9 0 "[ . 1]" 1
293 1 15 DT H3 1 17 DT H3 5.000 3.600 6.400 3.865 3.587 4.137 0.013 9 0 "[ . 1]" 1
294 1 14 DG H1 1 17 DT C7 6.000 4.200 8.300 6.297 5.818 7.340 . 0 0 "[ . 1]" 1
295 1 8 DG H1 1 17 DT H1' 3.200 2.400 4.000 5.441 5.011 5.950 1.950 2 10 [*+***-****] 1
296 1 16 DG H1 1 21 DT H3 4.200 3.000 5.400 4.234 4.102 4.365 . 0 0 "[ . 1]" 1
297 1 16 DG H1 1 20 DG H1 5.000 3.600 6.400 6.034 5.050 6.361 . 0 0 "[ . 1]" 1
298 1 20 DG H1 1 21 DT H3 5.000 3.600 6.400 4.877 4.359 5.639 . 0 0 "[ . 1]" 1
299 1 16 DG H1 1 21 DT C7 5.000 3.600 6.900 3.941 3.783 4.158 . 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 42
_Distance_constraint_stats_list.Viol_count 104
_Distance_constraint_stats_list.Viol_total 21.195
_Distance_constraint_stats_list.Viol_max 0.183
_Distance_constraint_stats_list.Viol_rms 0.0154
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0204
_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 2 DG 0.189 0.027 5 0 "[ . 1]"
1 3 DG 0.551 0.051 10 0 "[ . 1]"
1 6 DG 0.390 0.055 4 0 "[ . 1]"
1 8 DG 0.109 0.034 4 0 "[ . 1]"
1 9 DG 0.422 0.055 4 0 "[ . 1]"
1 13 DG 0.583 0.051 10 0 "[ . 1]"
1 14 DG 0.143 0.034 4 0 "[ . 1]"
1 15 DT 0.150 0.029 5 0 "[ . 1]"
1 16 DG 0.698 0.183 10 0 "[ . 1]"
1 17 DT 0.056 0.023 7 0 "[ . 1]"
1 19 DG 0.155 0.027 5 0 "[ . 1]"
1 20 DG 0.094 0.029 5 0 "[ . 1]"
1 21 DT 0.698 0.183 10 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 2 DG H21 1 14 DG N7 2.000 . 2.200 1.862 1.783 1.970 0.017 8 0 "[ . 1]" 2
2 1 2 DG N2 1 14 DG N7 2.900 2.600 3.200 2.856 2.770 2.953 . 0 0 "[ . 1]" 2
3 1 2 DG H1 1 14 DG O6 2.000 . 2.200 2.188 2.132 2.216 0.016 7 0 "[ . 1]" 2
4 1 2 DG N1 1 14 DG O6 2.900 2.600 3.200 3.028 2.920 3.093 . 0 0 "[ . 1]" 2
5 1 8 DG N7 1 14 DG H21 2.000 . 2.200 1.899 1.785 2.028 0.015 5 0 "[ . 1]" 2
6 1 8 DG N7 1 14 DG N2 2.900 2.600 3.200 2.787 2.642 2.974 . 0 0 "[ . 1]" 2
7 1 8 DG O6 1 14 DG H1 2.000 . 2.200 1.945 1.827 2.234 0.034 4 0 "[ . 1]" 2
8 1 8 DG O6 1 14 DG N1 2.900 2.600 3.200 2.878 2.736 3.174 . 0 0 "[ . 1]" 2
9 1 8 DG H21 1 19 DG N7 2.000 . 2.200 2.051 1.859 2.205 0.005 5 0 "[ . 1]" 2
10 1 8 DG N2 1 19 DG N7 2.900 2.600 3.200 3.038 2.851 3.204 0.004 1 0 "[ . 1]" 2
11 1 8 DG H1 1 19 DG O6 2.000 . 2.200 2.067 1.793 2.215 0.015 8 0 "[ . 1]" 2
12 1 8 DG N1 1 19 DG O6 2.900 2.600 3.200 2.918 2.653 3.163 . 0 0 "[ . 1]" 2
13 1 2 DG N7 1 19 DG H21 2.000 . 2.200 2.024 1.787 2.224 0.024 8 0 "[ . 1]" 2
14 1 2 DG N7 1 19 DG N2 2.900 2.600 3.200 2.865 2.604 3.199 . 0 0 "[ . 1]" 2
15 1 2 DG O6 1 19 DG H1 2.000 . 2.200 1.884 1.773 2.165 0.027 5 0 "[ . 1]" 2
16 1 2 DG O6 1 19 DG N1 2.900 2.600 3.200 2.869 2.740 3.154 . 0 0 "[ . 1]" 2
17 1 3 DG H21 1 6 DG N7 2.000 . 2.200 2.173 2.041 2.237 0.037 6 0 "[ . 1]" 2
18 1 3 DG N2 1 6 DG N7 2.900 2.600 3.200 3.153 2.986 3.211 0.011 5 0 "[ . 1]" 2
19 1 3 DG H1 1 6 DG O6 2.000 . 2.200 2.135 1.994 2.217 0.017 2 0 "[ . 1]" 2
20 1 3 DG N1 1 6 DG O6 2.900 2.600 3.200 3.123 2.994 3.212 0.012 3 0 "[ . 1]" 2
21 1 6 DG H21 1 9 DG N7 2.000 . 2.200 1.958 1.766 2.205 0.034 2 0 "[ . 1]" 2
22 1 6 DG N2 1 9 DG N7 2.900 2.600 3.200 2.952 2.753 3.206 0.006 9 0 "[ . 1]" 2
23 1 6 DG H1 1 9 DG O6 2.000 . 2.200 2.020 1.786 2.255 0.055 4 0 "[ . 1]" 2
24 1 6 DG N1 1 9 DG O6 2.900 2.600 3.200 2.938 2.714 3.189 . 0 0 "[ . 1]" 2
25 1 9 DG H21 1 13 DG N7 2.000 . 2.200 1.802 1.760 1.866 0.040 8 0 "[ . 1]" 2
26 1 9 DG N2 1 13 DG N7 2.900 2.600 3.200 2.737 2.585 2.830 0.015 5 0 "[ . 1]" 2
27 1 9 DG H1 1 13 DG O6 2.000 . 2.200 2.091 1.788 2.243 0.043 4 0 "[ . 1]" 2
28 1 9 DG N1 1 13 DG O6 2.900 2.600 3.200 3.032 2.744 3.212 0.012 9 0 "[ . 1]" 2
29 1 3 DG N7 1 13 DG H21 2.000 . 2.200 2.161 1.915 2.223 0.023 8 0 "[ . 1]" 2
30 1 3 DG N7 1 13 DG N2 2.900 2.600 3.200 3.161 2.918 3.232 0.032 8 0 "[ . 1]" 2
31 1 3 DG O6 1 13 DG H1 2.000 . 2.200 2.152 1.920 2.251 0.051 10 0 "[ . 1]" 2
32 1 3 DG O6 1 13 DG N1 2.900 2.600 3.200 3.075 2.889 3.174 . 0 0 "[ . 1]" 2
33 1 15 DT H3 1 20 DG O6 2.000 . 2.200 2.154 1.915 2.229 0.029 5 0 "[ . 1]" 2
34 1 15 DT N3 1 20 DG O6 2.900 2.600 3.200 3.057 2.826 3.166 . 0 0 "[ . 1]" 2
35 1 15 DT O4 1 20 DG H1 2.000 . 2.200 1.903 1.792 2.042 0.008 8 0 "[ . 1]" 2
36 1 15 DT O4 1 20 DG N1 2.900 2.600 3.200 2.850 2.734 3.021 . 0 0 "[ . 1]" 2
37 1 15 DT O2 1 17 DT H3 2.000 . 2.200 2.076 1.877 2.223 0.023 7 0 "[ . 1]" 2
38 1 15 DT O2 1 17 DT N3 2.900 2.600 3.200 2.848 2.740 2.989 . 0 0 "[ . 1]" 2
39 1 16 DG H1 1 21 DT O4 2.500 . 3.000 2.045 1.985 2.226 0.015 3 0 "[ . 1]" 2
40 1 16 DG N1 1 21 DT O4 3.400 2.800 4.000 2.819 2.761 2.987 0.039 1 0 "[ . 1]" 2
41 1 16 DG O6 1 21 DT H3 2.500 . 3.000 2.949 2.557 3.183 0.183 10 0 "[ . 1]" 2
42 1 16 DG O6 1 21 DT N3 3.400 2.800 4.000 3.533 3.152 3.732 . 0 0 "[ . 1]" 2
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