NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
590767 |
2mrz   |
25099 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mrz
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 242
_Distance_constraint_stats_list.Viol_count 2126
_Distance_constraint_stats_list.Viol_total 30421.527
_Distance_constraint_stats_list.Viol_max 4.179
_Distance_constraint_stats_list.Viol_rms 1.0699
_Distance_constraint_stats_list.Viol_average_all_restraints 1.2571
_Distance_constraint_stats_list.Viol_average_violations_only 1.4309
_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 533.226 4.176 1 10 [+*-*******]
1 2 DC 289.827 2.944 3 10 [**+****-**]
1 3 DC 231.870 2.664 7 10 [******+**-]
1 4 DT 9.903 0.625 7 10 [-*****+***]
1 5 DT 173.025 3.003 1 10 [+****-****]
1 6 DT 163.740 2.635 8 10 [*******+**]
1 7 DT 475.828 4.179 9 10 [**-*****+*]
1 8 DC 193.123 4.179 9 10 [****-***+*]
1 9 DC 300.495 3.744 8 10 [**-****+**]
1 10 DA 321.741 3.744 8 10 [*****-*+**]
2 1 DT 479.981 4.041 5 10 [****+*****]
2 2 DC 290.296 2.972 3 10 [**+******-]
2 3 DC 233.285 2.743 9 10 [*******-+*]
2 4 DT 10.962 0.638 6 10 [*-***+****]
2 5 DT 173.115 2.898 8 10 [*******+-*]
2 6 DT 206.447 4.176 1 10 [+*-*******]
2 7 DT 488.673 4.178 10 10 [-********+]
2 8 DC 194.999 4.178 10 10 [*-*******+]
2 9 DC 300.152 3.754 2 10 [*+******-*]
2 10 DA 324.389 3.754 2 10 [*+**-*****]
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 H3 . . 2.000 4.572 4.562 4.581 2.581 8 10 [*******+-*] 1
2 1 1 DT C7 1 2 DC H5 . . 3.000 5.870 5.811 5.944 2.944 3 10 [**+-******] 1
3 1 1 DT C7 1 10 DA Q6 . . 3.000 3.491 3.324 3.733 0.733 9 3 "[ - . * +1]" 1
4 1 1 DT C7 2 3 DC Q4 . . 2.000 3.733 3.659 3.847 1.847 10 10 [******-**+] 1
5 1 1 DT C7 2 3 DC H5 . . 3.000 3.570 3.372 3.796 0.796 9 6 "[* * * * +-]" 1
6 1 1 DT C7 2 3 DC H6 . . 3.000 5.359 5.066 5.743 2.743 9 10 [*-******+*] 1
7 1 1 DT C7 2 6 DT H6 . . 3.000 6.991 6.691 7.176 4.176 1 10 [+*******-*] 1
8 1 1 DT H1' 1 1 DT H4' . . 3.510 3.361 3.282 3.386 . 0 0 "[ . 1]" 1
9 1 1 DT H1' 1 9 DC H1' . . 2.000 2.603 2.394 2.745 0.745 2 8 "[*+-*** * *]" 1
10 1 1 DT H1' 1 10 DA H1' . . 2.000 4.046 3.934 4.125 2.125 9 10 [*-******+*] 1
11 1 1 DT H1' 1 10 DA H8 . . 2.000 3.157 3.043 3.210 1.210 2 10 [*+**-*****] 1
12 1 1 DT Q2' 1 1 DT H3 . . 2.000 4.604 4.554 4.672 2.672 5 10 [****+-****] 1
13 1 1 DT Q2' 1 2 DC H5 . . 3.000 3.188 3.151 3.284 0.284 9 0 "[ . 1]" 1
14 1 1 DT Q2' 1 2 DC H6 . . 3.000 2.742 2.712 2.783 . 0 0 "[ . 1]" 1
15 1 1 DT Q2' 1 10 DA H8 . . 2.000 4.802 4.724 4.858 2.858 4 10 [-**+******] 1
16 1 1 DT Q2' 2 3 DC Q4 . . 2.000 1.994 1.971 2.034 0.034 5 0 "[ . 1]" 1
17 1 1 DT H3 1 10 DA H8 . . 3.000 4.778 4.527 5.054 2.054 2 10 [*+**-*****] 1
18 1 1 DT H3 2 3 DC Q4 . . 2.000 3.550 3.494 3.606 1.606 2 10 [*+****-***] 1
19 1 1 DT H3 2 5 DT H1' . . 3.000 4.392 4.324 4.475 1.475 9 10 [***-****+*] 1
20 1 1 DT H3 2 6 DT H1' . . 3.000 4.077 4.024 4.121 1.121 10 10 [***-*****+] 1
21 1 1 DT H3 2 6 DT H6 . . 3.000 4.168 4.041 4.214 1.214 4 10 [***+****-*] 1
22 1 1 DT H3 2 7 DT C7 . . 3.000 6.448 6.381 6.493 3.493 7 10 [*-****+***] 1
23 1 1 DT H3 2 7 DT H1' . . 2.000 4.558 4.459 4.658 2.658 9 10 [*******-+*] 1
24 1 1 DT H3 2 7 DT H3 . . 2.000 2.246 2.114 2.347 0.347 8 0 "[ . 1]" 1
25 1 1 DT H3 2 7 DT H6 . . 2.000 6.046 6.009 6.074 4.074 5 10 [*-**+*****] 1
26 1 1 DT H3' 1 1 DT H6 . . 1.900 3.008 2.836 3.081 1.181 9 10 [****-***+*] 1
27 1 1 DT H4' 1 10 DA H1' . . 3.400 4.418 4.146 4.646 1.246 7 10 [*-****+***] 1
28 1 1 DT H4' 1 10 DA H2 . . 2.000 4.079 4.036 4.126 2.126 6 10 [*****+**-*] 1
29 1 1 DT Q5' 1 10 DA H2 . . 2.000 3.055 2.431 3.788 1.788 7 8 "[****.-+* *]" 1
30 1 1 DT H5' 1 1 DT H6 . . 3.390 3.663 3.439 3.932 0.542 1 1 "[+ . 1]" 1
31 1 1 DT H6 1 10 DA H2 . . 2.000 4.563 4.513 4.629 2.629 9 10 [*-******+*] 1
32 1 1 DT H6 2 7 DT H3 . . 2.000 5.973 5.898 6.056 4.056 6 10 [*****+**-*] 1
33 1 2 DC H1' 1 2 DC H4' . . 2.280 3.068 2.924 3.199 0.919 5 10 [**-*+*****] 1
34 1 2 DC H1' 1 2 DC H6 . . 3.570 3.723 3.673 3.766 0.196 1 0 "[ . 1]" 1
35 1 2 DC H1' 1 8 DC H1' . . 2.000 3.750 3.207 4.118 2.118 9 10 [****-***+*] 1
36 1 2 DC H1' 1 9 DC H1' . . 2.000 4.301 4.139 4.529 2.529 2 10 [*+****-***] 1
37 1 2 DC H1' 2 2 DC Q4 . . 2.000 4.713 4.539 4.821 2.821 8 10 [****-**+**] 1
38 1 2 DC Q2' 1 2 DC H6 . . 2.660 3.531 3.342 3.686 1.026 7 10 [-*****+***] 1
39 1 2 DC Q2' 2 2 DC Q4 . . 2.000 2.806 2.658 2.981 0.981 3 10 [**+*-*****] 1
40 1 2 DC H3' 1 2 DC H5 . . 5.330 5.382 5.284 5.560 0.230 3 0 "[ . 1]" 1
41 1 2 DC H3' 1 2 DC H6 . . 3.740 3.589 3.529 3.656 . 0 0 "[ . 1]" 1
42 1 2 DC H4' 1 2 DC H6 . . 4.680 4.482 4.426 4.534 . 0 0 "[ . 1]" 1
43 1 2 DC Q4 1 2 DC H5 . . 2.000 2.436 2.416 2.472 0.472 5 0 "[ . 1]" 1
44 1 2 DC Q4 1 2 DC H6 . . 2.000 4.359 4.340 4.377 2.377 5 10 [****+-****] 1
45 1 2 DC Q4 1 9 DC Q4 . . 2.000 4.307 4.131 4.416 2.416 6 10 [***-*+****] 1
46 1 2 DC Q4 2 2 DC H1' . . 2.000 4.700 4.614 4.776 2.776 6 10 [***-*+****] 1
47 1 2 DC Q4 2 2 DC Q2' . . 2.000 2.863 2.746 2.995 0.995 10 10 [***-*****+] 1
48 1 2 DC Q4 2 3 DC Q4 . . 2.000 3.052 2.919 3.187 1.187 9 10 [*-******+*] 1
49 1 2 DC Q4 2 3 DC H5 . . 2.000 3.440 3.366 3.533 1.533 9 10 [******-*+*] 1
50 1 2 DC Q4 2 8 DC H1' . . 2.000 3.830 3.753 3.882 1.882 4 10 [***+*-****] 1
51 1 2 DC H5 2 3 DC Q4 . . 2.000 2.572 2.464 2.657 0.657 1 7 "[+ * ***-*1]" 1
52 1 2 DC H5 2 3 DC H5 . . 2.000 4.140 4.079 4.187 2.187 6 10 [***-*+****] 1
53 1 2 DC H6 1 9 DC H1' . . 3.990 4.774 4.649 4.850 0.860 7 10 [*-****+***] 1
54 1 3 DC H1' 1 3 DC H5 . . 4.050 5.431 5.400 5.462 1.412 8 10 [*-*****+**] 1
55 1 3 DC H1' 1 3 DC H6 . . 3.580 3.674 3.654 3.695 0.115 6 0 "[ . 1]" 1
56 1 3 DC H1' 1 7 DT H1' . . 2.000 1.966 1.932 2.023 0.023 6 0 "[ . 1]" 1
57 1 3 DC H1' 1 7 DT H6 . . 3.020 5.274 5.234 5.334 2.314 6 10 [*-***+****] 1
58 1 3 DC H1' 2 9 DC Q4 . . 2.000 3.706 3.658 3.741 1.741 4 10 [***+****-*] 1
59 1 3 DC H3' 1 3 DC H5 . . 3.100 4.410 4.314 4.603 1.503 6 10 [*****+***-] 1
60 1 3 DC H3' 1 3 DC H6 . . 2.250 2.166 2.068 2.279 0.029 6 0 "[ . 1]" 1
61 1 3 DC Q4 1 7 DT H3 . . 2.000 3.760 3.661 3.859 1.859 6 10 [*****+-***] 1
62 1 3 DC Q4 2 1 DT C7 . . 2.000 3.708 3.621 3.806 1.806 3 10 [**+***-***] 1
63 1 3 DC Q4 2 1 DT Q2' . . 2.000 2.015 1.971 2.067 0.067 4 0 "[ . 1]" 1
64 1 3 DC Q4 2 1 DT H3 . . 2.000 3.552 3.479 3.638 1.638 3 10 [**+***-***] 1
65 1 3 DC Q4 2 2 DC Q4 . . 2.000 3.019 2.942 3.143 1.143 6 10 [*****+***-] 1
66 1 3 DC Q4 2 2 DC H5 . . 2.000 2.563 2.484 2.621 0.621 7 9 "[*** **+**-]" 1
67 1 3 DC H5 1 7 DT H1' . . 3.000 5.611 5.560 5.664 2.664 7 10 [******+-**] 1
68 1 3 DC H5 2 1 DT C7 . . 3.000 3.498 3.339 3.670 0.670 9 5 "[ * .* *+-]" 1
69 1 3 DC H5 2 2 DC Q4 . . 2.000 3.451 3.393 3.569 1.569 3 10 [-*+*******] 1
70 1 3 DC H5 2 2 DC H5 . . 2.000 4.170 4.142 4.197 2.197 9 10 [***-****+*] 1
71 1 3 DC H6 1 7 DT H1' . . 3.460 4.314 4.240 4.408 0.948 1 10 [+****-****] 1
72 1 3 DC H6 2 1 DT C7 . . 3.000 5.228 5.040 5.464 2.464 9 10 [***-****+*] 1
73 1 4 DT H1' 1 4 DT H4' . . 4.000 3.817 3.800 3.858 . 0 0 "[ . 1]" 1
74 1 4 DT H1' 1 4 DT H6 . . 3.000 3.603 3.578 3.625 0.625 7 10 [-*****+***] 1
75 1 4 DT Q2' 1 4 DT H6 . . 3.100 3.487 3.454 3.512 0.412 6 0 "[ . 1]" 1
76 1 5 DT H1' 1 5 DT H4' . . 3.000 2.732 2.614 2.944 . 0 0 "[ . 1]" 1
77 1 5 DT H1' 1 5 DT H6 . . 3.130 3.350 3.090 3.491 0.361 5 0 "[ . 1]" 1
78 1 5 DT H1' 1 6 DT C7 . . 3.000 4.389 3.477 4.592 1.592 5 9 "[-***+ ****]" 1
79 1 5 DT H1' 1 6 DT H6 . . 4.030 4.557 3.912 4.839 0.809 7 8 "[ **-* +***]" 1
80 1 5 DT H1' 1 7 DT H3 . . 3.000 5.085 4.935 5.326 2.326 6 10 [*****+-***] 1
81 1 5 DT H1' 2 1 DT H3 . . 3.000 4.387 4.321 4.462 1.462 6 10 [*-***+****] 1
82 1 5 DT Q2' 1 5 DT H6 . . 1.840 2.343 1.853 2.710 0.870 1 6 "[+* ** - *]" 1
83 1 5 DT Q2' 1 6 DT C7 . . 3.000 5.059 4.304 5.285 2.285 5 10 [****+-****] 1
84 1 5 DT Q2' 1 6 DT H6 . . 3.360 4.234 3.304 4.617 1.257 7 9 "[**-** +***]" 1
85 1 5 DT H3' 1 5 DT H6 . . 3.050 3.812 3.700 3.935 0.885 6 10 [*-***+****] 1
86 1 5 DT H3' 1 6 DT C7 . . 3.000 5.444 5.235 5.635 2.635 8 10 [***-***+**] 1
87 1 5 DT H3' 1 6 DT H6 . . 4.390 5.009 4.939 5.117 0.727 7 10 [*****-+***] 1
88 1 5 DT H4' 1 5 DT H6 . . 2.800 4.472 4.145 4.994 2.194 6 10 [-****+****] 1
89 1 5 DT H4' 1 6 DT C7 . . 3.000 2.852 2.726 3.004 0.004 8 0 "[ . 1]" 1
90 1 5 DT H4' 1 6 DT H6 . . 3.800 3.647 3.563 3.738 . 0 0 "[ . 1]" 1
91 1 5 DT H6 2 10 DA H8 . . 3.000 5.740 5.422 6.003 3.003 1 10 [+*-*******] 1
92 1 6 DT H1' 1 6 DT H4' . . 2.780 3.574 3.463 3.662 0.882 1 10 [+******-**] 1
93 1 6 DT H1' 1 7 DT C7 . . 3.000 3.703 3.336 4.345 1.345 9 7 "[ *- * **+*]" 1
94 1 6 DT H1' 1 7 DT H3 . . 3.000 3.580 3.189 4.008 1.008 7 6 "[ * * +-**]" 1
95 1 6 DT H1' 2 1 DT H3 . . 3.000 4.082 4.015 4.203 1.203 7 10 [-*****+***] 1
96 1 6 DT H3 2 10 DA H8 . . 1.600 2.971 2.808 3.113 1.513 8 10 [-******+**] 1
97 1 6 DT H3' 1 6 DT H6 . . 2.520 4.671 4.403 4.761 2.241 1 10 [+*****-***] 1
98 1 6 DT H4' 1 6 DT H6 . . 3.830 3.791 3.682 3.922 0.092 9 0 "[ . 1]" 1
99 1 6 DT H4' 1 7 DT H1' . . 4.050 4.626 4.442 4.736 0.686 7 8 "[*****-+ *]" 1
100 1 6 DT H6 2 1 DT H3 . . 3.000 4.169 4.131 4.202 1.202 5 10 [****+-****] 1
101 1 7 DT C7 1 7 DT H3 . . 2.000 4.608 4.592 4.625 2.625 5 10 [****+-****] 1
102 1 7 DT C7 1 8 DC H5 . . 3.000 6.999 6.728 7.179 4.179 9 10 [-*******+*] 1
103 1 7 DT C7 2 1 DT H3 . . 3.000 6.439 6.391 6.503 3.503 1 10 [+**-******] 1
104 1 7 DT C7 2 9 DC Q4 . . 3.000 4.059 3.961 4.213 1.213 9 10 [*****-**+*] 1
105 1 7 DT C7 2 9 DC H5 . . 3.000 3.315 3.163 3.463 0.463 10 0 "[ . 1]" 1
106 1 7 DT H1' 1 7 DT H4' . . 1.940 3.066 2.933 3.159 1.219 6 10 [*****+***-] 1
107 1 7 DT H1' 1 7 DT H6 . . 2.100 3.659 3.643 3.676 1.576 1 10 [+******-**] 1
108 1 7 DT H1' 2 1 DT H3 . . 2.000 4.530 4.417 4.677 2.677 8 10 [******-+**] 1
109 1 7 DT Q2' 1 7 DT H6 . . 2.000 2.135 2.062 2.201 0.201 7 0 "[ . 1]" 1
110 1 7 DT Q2' 1 8 DC H5 . . 3.520 3.765 3.712 3.803 0.283 2 0 "[ . 1]" 1
111 1 7 DT Q2' 2 9 DC Q4 . . 2.000 2.031 1.936 2.161 0.161 4 0 "[ . 1]" 1
112 1 7 DT H3 2 1 DT H3 . . 2.000 2.245 2.077 2.353 0.353 5 0 "[ . 1]" 1
113 1 7 DT H3 2 1 DT H6 . . 2.000 5.988 5.918 6.041 4.041 5 10 [****+-****] 1
114 1 7 DT H3 2 9 DC H1' . . 2.000 4.134 3.727 4.376 2.376 6 10 [*****+***-] 1
115 1 7 DT H3 2 9 DC Q4 . . 2.000 4.154 3.985 4.318 2.318 6 10 [***-*+****] 1
116 1 7 DT H3 2 9 DC H5 . . 2.000 4.550 4.395 4.762 2.762 6 10 [*****+-***] 1
117 1 7 DT H3 2 9 DC H6 . . 2.000 4.350 4.099 4.619 2.619 6 10 [*****+-***] 1
118 1 7 DT H3 2 10 DA H8 . . 2.000 4.088 3.523 4.401 2.401 4 10 [***+****-*] 1
119 1 7 DT H3' 1 7 DT H6 . . 3.400 3.812 3.583 3.959 0.559 2 5 "[ +- * * *1]" 1
120 1 7 DT H6 2 1 DT H3 . . 3.000 6.025 5.971 6.061 3.061 8 10 [******-+**] 1
121 1 7 DT H6 2 9 DC Q4 . . 3.000 3.150 3.050 3.200 0.200 4 0 "[ . 1]" 1
122 1 8 DC H1' 1 8 DC H4' . . 2.090 2.870 2.654 3.381 1.291 1 10 [+*******-*] 1
123 1 8 DC H1' 1 8 DC H6 . . 2.500 3.735 3.699 3.766 1.266 1 10 [+******-**] 1
124 1 8 DC H1' 2 2 DC Q4 . . 2.000 3.841 3.778 3.975 1.975 1 10 [+***-*****] 1
125 1 8 DC H1' 2 8 DC H5 . . 4.160 5.119 4.769 5.381 1.221 5 10 [****+**-**] 1
126 1 8 DC Q2' 1 8 DC H6 . . 2.000 2.094 2.050 2.199 0.199 5 0 "[ . 1]" 1
127 1 8 DC Q2' 2 8 DC Q4 . . 2.000 2.014 1.958 2.076 0.076 10 0 "[ . 1]" 1
128 1 8 DC Q2' 2 8 DC H5 . . 3.250 3.632 3.411 3.812 0.562 1 2 "[+ - 1]" 1
129 1 8 DC Q4 2 8 DC Q2' . . 2.000 1.980 1.924 2.060 0.060 8 0 "[ . 1]" 1
130 1 8 DC Q4 2 8 DC H6 . . 2.000 4.089 3.825 4.403 2.403 9 10 [****-***+*] 1
131 1 8 DC H5 2 8 DC H1' . . 4.160 5.114 4.859 5.251 1.091 5 10 [****+**-**] 1
132 1 8 DC H5 2 8 DC Q2' . . 3.250 3.563 3.319 3.722 0.472 5 0 "[ . 1]" 1
133 1 8 DC H5 2 9 DC H5 . . 2.000 4.584 4.292 4.806 2.806 8 10 [-******+**] 1
134 1 8 DC H6 2 8 DC Q4 . . 2.000 4.052 3.790 4.394 2.394 3 10 [**+*-*****] 1
135 1 9 DC H1' 1 9 DC H6 . . 3.620 3.708 3.635 3.763 0.143 6 0 "[ . 1]" 1
136 1 9 DC H1' 1 10 DA H4' . . 2.000 5.270 5.230 5.299 3.299 6 10 [*****+***-] 1
137 1 9 DC H1' 1 10 DA H8 . . 4.210 4.298 4.086 4.546 0.336 4 0 "[ . 1]" 1
138 1 9 DC H1' 2 7 DT H3 . . 2.000 4.239 3.986 4.510 2.510 9 10 [******-*+*] 1
139 1 9 DC Q2' 1 10 DA H8 . . 2.880 3.190 3.004 3.254 0.374 10 0 "[ . 1]" 1
140 1 9 DC H3' 1 9 DC H5 . . 2.810 4.176 3.939 4.359 1.549 7 10 [******+**-] 1
141 1 9 DC H3' 1 9 DC H6 . . 2.000 2.001 1.938 2.080 0.080 5 0 "[ . 1]" 1
142 1 9 DC H3' 1 10 DA H8 . . 2.000 5.689 5.616 5.744 3.744 8 10 [****-**+**] 1
143 1 9 DC Q4 2 3 DC H1' . . 2.000 3.699 3.644 3.780 1.780 4 10 [-**+******] 1
144 1 9 DC Q4 2 7 DT C7 . . 3.000 4.092 4.024 4.153 1.153 4 10 [-**+******] 1
145 1 9 DC Q4 2 7 DT Q2' . . 2.000 2.035 1.942 2.101 0.101 2 0 "[ . 1]" 1
146 1 9 DC Q4 2 7 DT H3 . . 2.000 4.203 4.064 4.330 2.330 9 10 [*******-+*] 1
147 1 9 DC Q4 2 7 DT H6 . . 3.000 3.128 3.076 3.203 0.203 6 0 "[ . 1]" 1
148 1 9 DC H5 2 7 DT C7 . . 3.000 3.280 3.167 3.422 0.422 7 0 "[ . 1]" 1
149 1 9 DC H5 2 7 DT H3 . . 2.000 4.543 4.297 4.813 2.813 7 10 [******+-**] 1
150 1 9 DC H5 2 8 DC H5 . . 2.000 4.628 4.460 4.809 2.809 10 10 [******-**+] 1
151 1 9 DC H6 2 7 DT H3 . . 2.000 4.333 4.030 4.618 2.618 1 10 [+******-**] 1
152 1 10 DA H1' 1 10 DA H4' . . 2.940 2.707 2.602 2.787 . 0 0 "[ . 1]" 1
153 1 10 DA H1' 1 10 DA H8 . . 2.690 3.800 3.734 3.833 1.143 4 10 [***+-*****] 1
154 1 10 DA Q2' 1 10 DA H8 . . 2.200 2.279 2.256 2.314 0.114 3 0 "[ . 1]" 1
155 1 10 DA H3' 1 10 DA H8 . . 2.000 4.652 4.563 4.699 2.699 3 10 [-*+*******] 1
156 1 10 DA H8 2 5 DT H6 . . 3.000 5.620 5.268 5.898 2.898 8 10 [**-****+**] 1
157 1 10 DA H8 2 6 DT H3 . . 1.600 3.017 2.946 3.079 1.479 7 10 [*****-+***] 1
158 1 10 DA H8 2 7 DT H3 . . 2.000 3.916 3.514 4.463 2.463 2 10 [*+**-*****] 1
159 2 1 DT C7 2 1 DT H3 . . 2.000 4.562 4.533 4.585 2.585 8 10 [*****-*+**] 1
160 2 1 DT C7 2 2 DC H5 . . 3.000 5.866 5.764 5.972 2.972 3 10 [**+-******] 1
161 2 1 DT C7 2 10 DA Q6 . . 3.000 3.571 3.465 3.892 0.892 4 6 "[-* +.* **]" 1
162 2 1 DT H1' 2 1 DT H4' . . 3.510 3.367 3.294 3.418 . 0 0 "[ . 1]" 1
163 2 1 DT H1' 2 9 DC H1' . . 2.000 2.613 2.431 2.876 0.876 1 8 "[+**** **-1]" 1
164 2 1 DT H1' 2 10 DA H1' . . 2.000 4.014 3.915 4.087 2.087 6 10 [-****+****] 1
165 2 1 DT H1' 2 10 DA H8 . . 2.000 3.167 3.085 3.253 1.253 1 10 [+*-*******] 1
166 2 1 DT Q2' 2 1 DT H3 . . 2.000 4.598 4.532 4.654 2.654 8 10 [-******+**] 1
167 2 1 DT Q2' 2 2 DC H5 . . 3.000 3.170 3.142 3.198 0.198 6 0 "[ . 1]" 1
168 2 1 DT Q2' 2 2 DC H6 . . 3.000 2.746 2.703 2.778 . 0 0 "[ . 1]" 1
169 2 1 DT Q2' 2 10 DA H8 . . 2.000 4.807 4.714 4.866 2.866 7 10 [**-***+***] 1
170 2 1 DT H3 2 10 DA H8 . . 3.000 4.860 4.573 5.029 2.029 7 10 [**-***+***] 1
171 2 1 DT H3' 2 1 DT H6 . . 1.900 2.996 2.898 3.086 1.186 7 10 [******+-**] 1
172 2 1 DT H4' 2 10 DA H1' . . 3.400 4.313 3.947 4.643 1.243 3 10 [**+-******] 1
173 2 1 DT H4' 2 10 DA H2 . . 2.000 4.100 4.073 4.130 2.130 1 10 [+********-] 1
174 2 1 DT Q5' 2 10 DA H2 . . 2.000 2.984 2.472 3.820 1.820 1 8 "[+***-* **1]" 1
175 2 1 DT H5' 2 1 DT H6 . . 3.390 3.656 3.473 3.914 0.524 8 1 "[ . + 1]" 1
176 2 1 DT H6 2 10 DA H2 . . 2.000 4.536 4.462 4.584 2.584 6 10 [***-*+****] 1
177 2 2 DC H1' 2 2 DC H4' . . 2.280 3.045 2.893 3.221 0.941 4 10 [***+****-*] 1
178 2 2 DC H1' 2 2 DC H6 . . 3.570 3.734 3.667 3.759 0.189 8 0 "[ . 1]" 1
179 2 2 DC H1' 2 8 DC H1' . . 2.000 3.833 3.623 3.990 1.990 9 10 [*-******+*] 1
180 2 2 DC H1' 2 9 DC H1' . . 2.000 4.303 4.133 4.558 2.558 8 10 [******-+**] 1
181 2 2 DC Q2' 2 2 DC H6 . . 2.660 3.491 3.382 3.736 1.076 6 10 [*****+**-*] 1
182 2 2 DC H3' 2 2 DC H5 . . 5.330 5.445 5.298 5.569 0.239 9 0 "[ . 1]" 1
183 2 2 DC H3' 2 2 DC H6 . . 3.740 3.581 3.531 3.669 . 0 0 "[ . 1]" 1
184 2 2 DC H4' 2 2 DC H6 . . 4.680 4.493 4.420 4.544 . 0 0 "[ . 1]" 1
185 2 2 DC Q4 2 2 DC H5 . . 2.000 2.430 2.420 2.442 0.442 1 0 "[ . 1]" 1
186 2 2 DC Q4 2 2 DC H6 . . 2.000 4.354 4.337 4.373 2.373 9 10 [***-****+*] 1
187 2 2 DC Q4 2 9 DC Q4 . . 2.000 4.330 4.210 4.490 2.490 10 10 [-********+] 1
188 2 2 DC H6 2 9 DC H1' . . 3.990 4.729 4.588 4.848 0.858 6 10 [-****+****] 1
189 2 3 DC H1' 2 3 DC H5 . . 4.050 5.419 5.384 5.448 1.398 6 10 [***-*+****] 1
190 2 3 DC H1' 2 3 DC H6 . . 3.580 3.673 3.648 3.699 0.119 6 0 "[ . 1]" 1
191 2 3 DC H1' 2 7 DT H1' . . 2.000 1.969 1.930 2.012 0.012 9 0 "[ . 1]" 1
192 2 3 DC H1' 2 7 DT H6 . . 3.020 5.260 5.239 5.295 2.275 6 10 [*-***+****] 1
193 2 3 DC H3' 2 3 DC H5 . . 3.100 4.372 4.020 4.577 1.477 9 10 [***-****+*] 1
194 2 3 DC H3' 2 3 DC H6 . . 2.250 2.145 2.037 2.247 . 0 0 "[ . 1]" 1
195 2 3 DC Q4 2 7 DT H3 . . 2.000 3.762 3.689 3.855 1.855 9 10 [***-****+*] 1
196 2 3 DC H5 2 7 DT H1' . . 3.000 5.605 5.554 5.669 2.669 2 10 [*+******-*] 1
197 2 3 DC H6 2 7 DT H1' . . 3.460 4.324 4.241 4.459 0.999 4 10 [***+****-*] 1
198 2 4 DT H1' 2 4 DT H4' . . 4.000 3.797 3.749 3.822 . 0 0 "[ . 1]" 1
199 2 4 DT H1' 2 4 DT H6 . . 3.000 3.609 3.585 3.638 0.638 6 10 [****-+****] 1
200 2 4 DT H2' 2 4 DT H6 . . 3.100 3.588 3.527 3.623 0.523 5 4 "[ -* + * 1]" 1
201 2 4 DT H2'' 2 4 DT H6 . . 4.760 4.665 4.635 4.681 . 0 0 "[ . 1]" 1
202 2 5 DT H1' 2 5 DT H4' . . 3.000 2.675 2.607 2.776 . 0 0 "[ . 1]" 1
203 2 5 DT H1' 2 5 DT H6 . . 3.130 3.283 3.123 3.490 0.360 6 0 "[ . 1]" 1
204 2 5 DT H1' 2 6 DT C7 . . 3.000 4.405 3.476 4.621 1.621 6 9 "[**-**+** *]" 1
205 2 5 DT H1' 2 6 DT H6 . . 4.030 4.656 3.926 4.803 0.773 10 9 "[-******* +]" 1
206 2 5 DT H1' 2 7 DT H3 . . 3.000 5.125 4.980 5.280 2.280 9 10 [*-******+*] 1
207 2 5 DT Q2' 2 5 DT H6 . . 1.840 2.181 1.850 2.693 0.853 4 4 "[ - +.* * 1]" 1
208 2 5 DT Q2' 2 6 DT C7 . . 3.000 5.036 4.731 5.345 2.345 4 10 [***+****-*] 1
209 2 5 DT Q2' 2 6 DT H6 . . 3.360 4.216 3.847 4.549 1.189 4 9 "[***+-*** *]" 1
210 2 5 DT H3' 2 5 DT H6 . . 3.050 3.841 3.694 3.957 0.907 9 10 [*-******+*] 1
211 2 5 DT H3' 2 6 DT C7 . . 3.000 5.508 5.251 5.749 2.749 9 10 [*-******+*] 1
212 2 5 DT H3' 2 6 DT H6 . . 4.390 5.000 4.914 5.098 0.708 4 10 [***+****-*] 1
213 2 5 DT H4' 2 5 DT H6 . . 2.800 4.615 4.185 5.015 2.215 9 10 [***-****+*] 1
214 2 5 DT H4' 2 6 DT C7 . . 3.000 2.917 2.785 3.220 0.220 9 0 "[ . 1]" 1
215 2 5 DT H4' 2 6 DT H6 . . 3.800 3.656 3.592 3.755 . 0 0 "[ . 1]" 1
216 2 6 DT H1' 2 6 DT H4' . . 2.780 3.525 3.329 3.662 0.882 2 10 [*+******-*] 1
217 2 6 DT H1' 2 7 DT C7 . . 3.000 3.825 3.557 4.192 1.192 7 10 [-*****+***] 1
218 2 6 DT H1' 2 7 DT H3 . . 3.000 3.631 3.409 3.761 0.761 4 9 "[ *-+******]" 1
219 2 6 DT H3' 2 6 DT H6 . . 2.520 4.692 4.635 4.735 2.215 3 10 [**+*****-*] 1
220 2 6 DT H4' 2 6 DT H6 . . 3.830 3.836 3.727 4.045 0.215 9 0 "[ . 1]" 1
221 2 6 DT H4' 2 7 DT H1' . . 4.050 4.556 4.208 4.705 0.655 2 6 "[-+**.* * 1]" 1
222 2 7 DT C7 2 7 DT H3 . . 2.000 4.603 4.579 4.622 2.622 8 10 [*******+-*] 1
223 2 7 DT C7 2 8 DC H5 . . 3.000 7.059 6.962 7.178 4.178 10 10 [*-*******+] 1
224 2 7 DT H1' 2 7 DT H4' . . 1.940 3.081 2.996 3.132 1.192 7 10 [*****-+***] 1
225 2 7 DT H1' 2 7 DT H6 . . 2.100 3.653 3.637 3.669 1.569 2 10 [*+*-******] 1
226 2 7 DT Q2' 2 7 DT H6 . . 2.000 2.151 2.135 2.180 0.180 7 0 "[ . 1]" 1
227 2 7 DT Q2' 2 8 DC H5 . . 3.520 3.784 3.765 3.800 0.280 8 0 "[ . 1]" 1
228 2 7 DT H3' 2 7 DT H6 . . 3.400 3.890 3.693 3.980 0.580 7 6 "[- ** + **]" 1
229 2 8 DC H1' 2 8 DC H4' . . 2.090 2.847 2.638 2.934 0.844 3 10 [*-+*******] 1
230 2 8 DC H1' 2 8 DC H6 . . 2.500 3.741 3.719 3.758 1.258 1 10 [+******-**] 1
231 2 8 DC Q2' 2 8 DC H6 . . 2.000 2.104 2.067 2.177 0.177 10 0 "[ . 1]" 1
232 2 9 DC H1' 2 9 DC H6 . . 3.620 3.730 3.662 3.807 0.187 1 0 "[ . 1]" 1
233 2 9 DC H1' 2 10 DA H4' . . 2.000 5.274 5.248 5.316 3.316 8 10 [*****-*+**] 1
234 2 9 DC H1' 2 10 DA H8 . . 4.210 4.334 4.050 4.705 0.495 1 0 "[ . 1]" 1
235 2 9 DC Q2' 2 10 DA H8 . . 2.880 3.177 3.050 3.258 0.378 1 0 "[ . 1]" 1
236 2 9 DC H3' 2 9 DC H5 . . 2.810 4.233 4.088 4.374 1.564 10 10 [*******-*+] 1
237 2 9 DC H3' 2 9 DC H6 . . 2.000 1.996 1.936 2.094 0.094 9 0 "[ . 1]" 1
238 2 9 DC H3' 2 10 DA H8 . . 2.000 5.702 5.645 5.754 3.754 2 10 [*+******-*] 1
239 2 10 DA H1' 2 10 DA H4' . . 2.940 2.714 2.590 2.802 . 0 0 "[ . 1]" 1
240 2 10 DA H1' 2 10 DA H8 . . 2.690 3.806 3.737 3.845 1.155 1 10 [+*******-*] 1
241 2 10 DA Q2' 2 10 DA H8 . . 2.200 2.285 2.232 2.335 0.135 8 0 "[ . 1]" 1
242 2 10 DA H3' 2 10 DA H8 . . 2.000 4.661 4.554 4.708 2.708 4 10 [**-+******] 1
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