NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593010 |
2n21   |
25582 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n21
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 404
_Distance_constraint_stats_list.Viol_count 272
_Distance_constraint_stats_list.Viol_total 141.170
_Distance_constraint_stats_list.Viol_max 0.761
_Distance_constraint_stats_list.Viol_rms 0.0271
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0519
_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 3 HIS 0.000 0.000 . 0 "[ . 1]"
1 4 PRO 2.597 0.761 9 3 "[ * . +-]"
1 5 GLY 2.559 0.761 9 3 "[ * . +-]"
1 6 HIS 0.425 0.424 4 0 "[ . 1]"
1 7 LEU 0.828 0.424 4 0 "[ . 1]"
1 8 LYS 0.014 0.014 4 0 "[ . 1]"
1 9 GLY 0.173 0.058 4 0 "[ . 1]"
1 10 ARG 0.222 0.058 4 0 "[ . 1]"
1 11 GLU 0.000 0.000 . 0 "[ . 1]"
1 12 ILE 0.232 0.109 1 0 "[ . 1]"
1 13 GLY 0.097 0.022 8 0 "[ . 1]"
1 14 MET 0.000 0.000 . 0 "[ . 1]"
1 15 TRP 0.097 0.097 3 0 "[ . 1]"
1 16 TYR 0.109 0.109 1 0 "[ . 1]"
1 17 ALA 0.025 0.025 2 0 "[ . 1]"
1 18 LYS 0.000 0.000 . 0 "[ . 1]"
1 19 LYS 0.074 0.033 10 0 "[ . 1]"
1 20 GLN 1.057 0.128 2 0 "[ . 1]"
2 1 DT 0.055 0.023 5 0 "[ . 1]"
2 2 DT 0.056 0.023 5 0 "[ . 1]"
2 3 DG 0.658 0.093 2 0 "[ . 1]"
2 4 DG 0.805 0.149 7 0 "[ . 1]"
2 5 DG 0.117 0.026 7 0 "[ . 1]"
2 6 DT 0.026 0.026 7 0 "[ . 1]"
2 7 DG 1.205 0.149 7 0 "[ . 1]"
2 8 DG 0.709 0.077 3 0 "[ . 1]"
2 9 DG 1.078 0.078 6 0 "[ . 1]"
2 10 DT 0.340 0.163 3 0 "[ . 1]"
2 11 DG 1.735 0.128 2 0 "[ . 1]"
2 12 DG 1.377 0.085 8 0 "[ . 1]"
2 13 DG 0.207 0.052 1 0 "[ . 1]"
2 14 DT 0.033 0.015 4 0 "[ . 1]"
2 15 DG 0.559 0.062 4 0 "[ . 1]"
2 16 DG 0.727 0.093 2 0 "[ . 1]"
2 17 DG 1.199 0.088 2 0 "[ . 1]"
2 18 DT 2.591 0.332 9 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 3 HIS HA 1 3 HIS QB 2.500 . 4.500 2.307 2.162 2.544 . 0 0 "[ . 1]" 1
2 1 4 PRO HA 1 6 HIS H 3.500 . 5.000 3.558 3.156 3.851 . 0 0 "[ . 1]" 1
3 1 4 PRO HA 1 7 LEU MD2 3.500 . 6.000 3.102 2.061 4.291 . 0 0 "[ . 1]" 1
4 1 4 PRO HA 1 6 HIS HE1 4.500 3.000 7.000 4.462 3.254 6.130 . 0 0 "[ . 1]" 1
5 1 4 PRO QB 1 4 PRO QD 2.500 . 5.000 2.875 2.826 2.963 . 0 0 "[ . 1]" 1
6 1 4 PRO QB 1 5 GLY H 4.500 2.500 7.000 2.310 1.739 2.774 0.761 9 3 "[ * . +-]" 1
7 1 4 PRO QB 1 6 HIS HE1 3.500 . 6.000 4.988 3.840 5.279 . 0 0 "[ . 1]" 1
8 1 4 PRO QB 1 7 LEU MD2 3.500 . 6.000 3.010 2.022 3.901 . 0 0 "[ . 1]" 1
9 1 4 PRO QD 1 7 LEU MD2 3.500 . 5.500 3.770 3.493 4.031 . 0 0 "[ . 1]" 1
10 1 4 PRO QD 1 15 TRP HE1 4.500 2.500 7.000 3.874 2.403 6.168 0.097 3 0 "[ . 1]" 1
11 1 4 PRO QD 1 15 TRP HZ2 4.500 . 7.000 4.883 3.452 5.860 . 0 0 "[ . 1]" 1
12 1 4 PRO QG 1 7 LEU MD2 3.500 . 6.000 3.006 2.152 3.838 . 0 0 "[ . 1]" 1
13 1 4 PRO QG 1 15 TRP HE1 4.500 . 7.500 4.076 3.054 5.234 . 0 0 "[ . 1]" 1
14 1 4 PRO QG 1 15 TRP H 4.500 . 7.000 5.255 4.952 5.695 . 0 0 "[ . 1]" 1
15 1 5 GLY H 1 5 GLY QA 2.500 . 4.500 2.266 2.217 2.338 . 0 0 "[ . 1]" 1
16 1 5 GLY QA 1 7 LEU H 3.500 . 6.000 3.635 3.477 3.826 . 0 0 "[ . 1]" 1
17 1 6 HIS HA 1 6 HIS HD2 4.500 2.500 6.500 3.944 2.781 5.051 . 0 0 "[ . 1]" 1
18 1 6 HIS HA 1 6 HIS HE1 4.500 2.500 6.500 5.952 5.673 6.311 . 0 0 "[ . 1]" 1
19 1 6 HIS HA 1 6 HIS HB3 2.500 . 4.000 2.304 2.251 2.461 . 0 0 "[ . 1]" 1
20 1 6 HIS HA 1 6 HIS HB2 2.500 . 4.000 2.852 2.461 3.011 . 0 0 "[ . 1]" 1
21 1 6 HIS HB3 1 6 HIS HD2 2.500 . 4.000 3.051 2.751 3.669 . 0 0 "[ . 1]" 1
22 1 6 HIS HB2 1 6 HIS HD2 2.500 . 4.000 3.657 2.756 4.001 0.001 4 0 "[ . 1]" 1
23 1 6 HIS HB3 1 6 HIS HE1 3.500 . 5.500 5.237 4.942 5.368 . 0 0 "[ . 1]" 1
24 1 6 HIS HB2 1 6 HIS HE1 3.500 . 5.500 4.929 4.748 5.366 . 0 0 "[ . 1]" 1
25 1 6 HIS HB3 1 7 LEU MD1 4.500 2.500 6.500 4.248 3.387 4.654 . 0 0 "[ . 1]" 1
26 1 6 HIS HB2 1 7 LEU MD1 4.500 2.500 6.500 3.062 2.076 4.112 0.424 4 0 "[ . 1]" 1
27 1 7 LEU HA 1 8 LYS H 2.500 . 4.000 2.384 2.267 2.507 . 0 0 "[ . 1]" 1
28 1 7 LEU HA 1 7 LEU MD1 3.500 . 6.000 2.308 2.081 3.120 . 0 0 "[ . 1]" 1
29 1 7 LEU HA 1 7 LEU MD2 3.500 . 6.000 3.686 3.386 3.751 . 0 0 "[ . 1]" 1
30 1 7 LEU H 1 7 LEU HB3 2.500 . 4.000 3.475 3.397 3.550 . 0 0 "[ . 1]" 1
31 1 7 LEU H 1 7 LEU HB2 2.500 . 4.000 2.348 2.143 3.707 . 0 0 "[ . 1]" 1
32 1 7 LEU HB3 1 8 LYS H 3.500 . 5.500 2.683 2.280 3.590 . 0 0 "[ . 1]" 1
33 1 7 LEU HB2 1 8 LYS H 3.500 . 5.500 3.794 2.589 4.170 . 0 0 "[ . 1]" 1
34 1 7 LEU H 1 7 LEU MD1 3.500 . 6.000 2.192 1.670 2.547 0.330 4 0 "[ . 1]" 1
35 1 7 LEU MD1 1 12 ILE H 4.500 2.500 7.000 5.583 5.274 5.794 . 0 0 "[ . 1]" 1
36 1 7 LEU H 1 7 LEU MD2 2.500 . 5.000 3.630 1.731 4.028 0.069 4 0 "[ . 1]" 1
37 1 7 LEU MD2 1 8 LYS H 3.500 . 6.000 4.220 3.523 4.587 . 0 0 "[ . 1]" 1
38 1 7 LEU MD2 1 12 ILE H 3.500 . 6.000 3.622 2.771 4.045 . 0 0 "[ . 1]" 1
39 1 7 LEU H 1 7 LEU HG 2.500 . 4.500 4.139 3.690 4.392 . 0 0 "[ . 1]" 1
40 1 7 LEU HG 1 8 LYS H 3.500 . 5.500 3.480 2.972 4.915 . 0 0 "[ . 1]" 1
41 1 7 LEU HG 1 12 ILE H 4.500 2.500 6.500 4.991 4.528 5.588 . 0 0 "[ . 1]" 1
42 1 7 LEU H 1 8 LYS H 4.500 2.500 6.500 4.575 4.458 4.619 . 0 0 "[ . 1]" 1
43 1 8 LYS H 1 9 GLY H 3.500 . 5.500 4.207 4.052 4.460 . 0 0 "[ . 1]" 1
44 1 8 LYS H 1 11 GLU H 3.500 . 5.500 5.045 4.549 5.324 . 0 0 "[ . 1]" 1
45 1 8 LYS HA 1 9 GLY QA 3.500 . 6.000 3.948 3.923 4.057 . 0 0 "[ . 1]" 1
46 1 8 LYS HA 1 9 GLY H 3.500 . 5.500 2.177 2.145 2.382 . 0 0 "[ . 1]" 1
47 1 8 LYS HA 1 12 ILE MD 3.500 . 6.000 4.573 4.151 4.838 . 0 0 "[ . 1]" 1
48 1 8 LYS HB3 1 9 GLY QA 3.500 . 6.000 4.753 4.237 5.280 . 0 0 "[ . 1]" 1
49 1 8 LYS HB2 1 9 GLY QA 3.500 . 6.000 4.790 3.835 5.306 . 0 0 "[ . 1]" 1
50 1 8 LYS HB3 1 9 GLY H 3.500 . 5.500 4.182 3.819 4.499 . 0 0 "[ . 1]" 1
51 1 8 LYS HB2 1 9 GLY H 3.500 . 5.500 3.821 2.499 4.409 . 0 0 "[ . 1]" 1
52 1 8 LYS HA 1 8 LYS QD 3.500 . 6.000 3.251 2.157 3.872 . 0 0 "[ . 1]" 1
53 1 8 LYS QD 1 9 GLY H 4.500 . 7.000 2.896 2.189 3.643 . 0 0 "[ . 1]" 1
54 1 8 LYS HA 1 8 LYS QG 3.500 . 6.000 2.780 2.170 3.380 . 0 0 "[ . 1]" 1
55 1 8 LYS QE 1 8 LYS QG 3.500 . 6.000 2.232 2.083 2.382 . 0 0 "[ . 1]" 1
56 1 8 LYS H 1 8 LYS QG 3.500 . 6.000 3.385 1.986 4.344 0.014 4 0 "[ . 1]" 1
57 1 8 LYS QG 1 9 GLY H 3.500 . 6.000 3.504 2.545 4.333 . 0 0 "[ . 1]" 1
58 1 9 GLY H 1 10 ARG H 2.500 . 4.500 4.494 4.426 4.558 0.058 4 0 "[ . 1]" 1
59 1 9 GLY H 1 12 ILE QG 3.500 . 7.000 6.164 6.024 6.281 . 0 0 "[ . 1]" 1
60 1 9 GLY H 1 12 ILE MD 3.500 . 7.000 5.180 4.980 5.414 . 0 0 "[ . 1]" 1
61 1 8 LYS QG 1 9 GLY QA 4.500 2.500 7.000 3.969 3.331 4.276 . 0 0 "[ . 1]" 1
62 1 9 GLY QA 1 10 ARG H 2.500 . 4.500 2.278 2.225 2.296 . 0 0 "[ . 1]" 1
63 1 8 LYS QD 1 10 ARG H 3.500 . 6.000 5.074 4.847 5.286 . 0 0 "[ . 1]" 1
64 1 10 ARG H 1 10 ARG HB3 4.500 2.500 5.000 3.590 3.533 3.614 . 0 0 "[ . 1]" 1
65 1 10 ARG H 1 10 ARG HB2 4.500 2.500 5.000 2.673 2.498 2.860 0.002 5 0 "[ . 1]" 1
66 1 10 ARG H 1 11 GLU H 2.500 . 4.000 2.817 2.602 2.942 . 0 0 "[ . 1]" 1
67 1 10 ARG H 1 10 ARG HA 2.500 . 4.000 2.737 2.673 2.828 . 0 0 "[ . 1]" 1
68 1 10 ARG HA 1 10 ARG HG3 3.500 . 5.500 3.408 3.066 3.615 . 0 0 "[ . 1]" 1
69 1 10 ARG HA 1 10 ARG HG2 3.500 . 5.500 2.383 2.237 2.633 . 0 0 "[ . 1]" 1
70 1 10 ARG HA 1 12 ILE H 3.500 . 5.500 4.278 4.026 4.746 . 0 0 "[ . 1]" 1
71 1 10 ARG HA 1 13 GLY H 3.500 . 5.500 2.988 2.849 3.251 . 0 0 "[ . 1]" 1
72 1 9 GLY QA 1 10 ARG HB3 4.500 . 7.000 5.286 5.252 5.295 . 0 0 "[ . 1]" 1
73 1 9 GLY QA 1 10 ARG HB2 4.500 . 7.000 4.382 4.196 4.640 . 0 0 "[ . 1]" 1
74 1 10 ARG HB3 1 10 ARG QD 2.500 . 4.500 2.254 2.110 2.452 . 0 0 "[ . 1]" 1
75 1 10 ARG HB2 1 10 ARG QD 2.500 . 4.500 2.969 2.635 3.291 . 0 0 "[ . 1]" 1
76 1 10 ARG HB3 1 13 GLY H 4.500 . 7.000 4.819 4.603 5.198 . 0 0 "[ . 1]" 1
77 1 10 ARG HB2 1 13 GLY H 4.500 . 7.000 5.290 5.081 5.642 . 0 0 "[ . 1]" 1
78 1 10 ARG H 1 10 ARG HG3 3.500 . 5.500 2.220 1.973 2.413 0.027 2 0 "[ . 1]" 1
79 1 10 ARG H 1 10 ARG HG2 3.500 . 5.500 2.605 2.170 3.208 . 0 0 "[ . 1]" 1
80 1 10 ARG HG3 1 11 GLU H 4.500 . 6.500 4.476 4.126 4.761 . 0 0 "[ . 1]" 1
81 1 10 ARG HG2 1 11 GLU H 4.500 . 6.500 4.744 4.481 5.038 . 0 0 "[ . 1]" 1
82 1 10 ARG H 1 10 ARG QD 4.500 . 6.500 4.058 3.850 4.279 . 0 0 "[ . 1]" 1
83 1 9 GLY H 1 11 GLU H 3.500 . 5.500 4.436 4.296 4.685 . 0 0 "[ . 1]" 1
84 1 11 GLU HA 1 12 ILE H 3.500 . 5.500 3.566 3.555 3.577 . 0 0 "[ . 1]" 1
85 1 8 LYS H 1 11 GLU HB3 3.500 . 5.500 4.067 3.719 4.676 . 0 0 "[ . 1]" 1
86 1 8 LYS H 1 11 GLU HB2 3.500 . 5.500 3.169 2.528 4.025 . 0 0 "[ . 1]" 1
87 1 11 GLU H 1 11 GLU HB3 3.500 . 5.500 3.533 3.089 3.602 . 0 0 "[ . 1]" 1
88 1 11 GLU H 1 11 GLU HB2 3.500 . 5.500 2.450 2.110 2.596 . 0 0 "[ . 1]" 1
89 1 12 ILE H 1 13 GLY H 3.500 . 5.500 2.362 2.225 2.607 . 0 0 "[ . 1]" 1
90 1 8 LYS H 1 12 ILE MG 4.500 2.500 7.000 4.535 3.996 4.990 . 0 0 "[ . 1]" 1
91 1 9 GLY H 1 12 ILE MG 4.500 2.500 7.000 3.088 2.838 3.266 . 0 0 "[ . 1]" 1
92 1 10 ARG H 1 12 ILE MG 4.500 2.500 7.000 4.955 4.831 5.122 . 0 0 "[ . 1]" 1
93 1 12 ILE MG 1 13 GLY HA2 4.500 2.500 7.500 3.193 3.090 3.464 . 0 0 "[ . 1]" 1
94 1 13 GLY HA3 1 14 MET H 4.500 . 6.500 3.108 2.974 3.209 . 0 0 "[ . 1]" 1
95 1 13 GLY H 1 13 GLY HA3 2.500 . 4.000 2.310 2.300 2.320 . 0 0 "[ . 1]" 1
96 1 13 GLY H 1 13 GLY HA2 2.500 . 4.000 2.859 2.818 2.885 . 0 0 "[ . 1]" 1
97 1 13 GLY QA 1 14 MET H 4.500 . 7.000 2.883 2.819 2.916 . 0 0 "[ . 1]" 1
98 1 14 MET H 1 14 MET HG3 3.500 . 5.500 4.004 3.843 4.192 . 0 0 "[ . 1]" 1
99 1 14 MET H 1 14 MET HG2 3.500 . 5.500 3.151 2.455 4.440 . 0 0 "[ . 1]" 1
100 1 14 MET H 1 14 MET HA 2.500 . 4.000 2.956 2.944 2.960 . 0 0 "[ . 1]" 1
101 1 10 ARG HG2 1 14 MET HG3 4.500 2.500 6.500 5.500 5.102 6.228 . 0 0 "[ . 1]" 1
102 1 10 ARG HG2 1 14 MET HG2 4.500 2.500 6.500 4.860 4.466 5.542 . 0 0 "[ . 1]" 1
103 1 12 ILE HA 1 15 TRP H 3.500 . 5.500 3.248 2.849 3.921 . 0 0 "[ . 1]" 1
104 1 7 LEU MD2 1 15 TRP H 3.500 . 6.000 4.729 4.476 4.907 . 0 0 "[ . 1]" 1
105 1 15 TRP H 1 15 TRP HA 2.500 . 4.000 2.775 2.640 2.932 . 0 0 "[ . 1]" 1
106 1 4 PRO QG 1 15 TRP HA 3.500 . 6.000 5.095 4.727 5.291 . 0 0 "[ . 1]" 1
107 1 15 TRP H 1 15 TRP HB3 2.500 . 4.000 2.947 2.599 3.545 . 0 0 "[ . 1]" 1
108 1 15 TRP H 1 15 TRP HB2 2.500 . 4.000 2.367 2.136 2.536 . 0 0 "[ . 1]" 1
109 1 12 ILE HG12 1 16 TYR QE 4.500 2.500 7.000 4.279 2.391 6.282 0.109 1 0 "[ . 1]" 1
110 1 17 ALA HA 1 18 LYS H 2.500 . 4.000 2.487 2.143 3.408 . 0 0 "[ . 1]" 1
111 1 17 ALA HA 1 19 LYS H 2.500 . 4.000 3.319 2.918 4.025 0.025 2 0 "[ . 1]" 1
112 1 17 ALA MB 1 18 LYS H 2.500 . 4.500 3.337 2.171 3.718 . 0 0 "[ . 1]" 1
113 1 17 ALA MB 1 19 LYS H 2.500 . 4.500 3.336 2.138 4.495 . 0 0 "[ . 1]" 1
114 1 20 GLN H 1 20 GLN HA 2.500 . 4.500 2.787 2.292 2.960 . 0 0 "[ . 1]" 1
115 1 19 LYS QD 1 20 GLN HA 4.500 . 7.000 6.016 4.649 6.245 . 0 0 "[ . 1]" 1
116 2 1 DT H1' 2 1 DT H6 3.750 3.000 5.000 3.731 3.726 3.733 . 0 0 "[ . 1]" 1
117 2 1 DT H2'' 2 1 DT H6 3.750 2.500 5.000 3.745 3.674 3.859 . 0 0 "[ . 1]" 1
118 2 1 DT H2'' 2 2 DT H6 3.750 2.500 5.000 4.441 3.308 5.008 0.008 7 0 "[ . 1]" 1
119 2 1 DT H2' 2 1 DT H6 2.000 . 3.000 2.245 2.194 2.395 . 0 0 "[ . 1]" 1
120 2 1 DT H3' 2 1 DT H6 3.750 2.500 5.000 4.035 3.867 4.120 . 0 0 "[ . 1]" 1
121 2 1 DT H3' 2 2 DT H6 3.750 2.500 5.000 4.257 2.754 5.023 0.023 5 0 "[ . 1]" 1
122 2 1 DT H4' 2 1 DT H6 5.500 4.000 7.000 4.621 4.568 4.678 . 0 0 "[ . 1]" 1
123 2 1 DT Q5' 2 1 DT H6 3.750 2.500 5.000 3.295 2.941 4.007 . 0 0 "[ . 1]" 1
124 2 2 DT H1' 2 2 DT H6 3.750 3.000 5.000 3.684 3.270 3.735 . 0 0 "[ . 1]" 1
125 2 2 DT H2'' 2 2 DT H6 3.750 2.500 5.000 3.637 2.499 3.921 0.001 8 0 "[ . 1]" 1
126 2 2 DT H2' 2 2 DT H6 2.000 . 3.000 2.274 2.192 2.440 . 0 0 "[ . 1]" 1
127 2 2 DT H3' 2 2 DT H6 4.500 . 6.000 4.070 3.922 4.428 . 0 0 "[ . 1]" 1
128 2 3 DG H1' 2 3 DG H8 3.750 2.500 5.000 3.903 3.867 3.918 . 0 0 "[ . 1]" 1
129 2 3 DG H1' 2 4 DG H8 3.750 2.500 5.000 3.748 3.148 4.139 . 0 0 "[ . 1]" 1
130 2 3 DG H2'' 2 3 DG H8 3.750 2.500 5.000 4.135 3.870 4.507 . 0 0 "[ . 1]" 1
131 2 3 DG H2'' 2 4 DG H8 3.750 2.500 5.000 2.508 2.464 2.594 0.036 10 0 "[ . 1]" 1
132 2 3 DG H2' 2 3 DG H8 2.000 . 3.000 2.676 2.379 3.019 0.019 10 0 "[ . 1]" 1
133 2 3 DG H2' 2 4 DG H8 3.750 2.500 5.000 3.268 2.825 3.606 . 0 0 "[ . 1]" 1
134 2 3 DG H1' 2 3 DG H3' 3.750 2.500 5.000 3.852 3.833 3.879 . 0 0 "[ . 1]" 1
135 2 3 DG H3' 2 3 DG H8 3.750 2.500 5.000 4.306 4.080 4.393 . 0 0 "[ . 1]" 1
136 2 3 DG H3' 2 4 DG H8 5.500 4.000 7.000 5.049 4.757 5.367 . 0 0 "[ . 1]" 1
137 2 3 DG H4' 2 3 DG H8 5.500 4.000 7.000 4.851 4.704 5.011 . 0 0 "[ . 1]" 1
138 2 3 DG H5'' 2 3 DG H8 3.750 2.500 5.000 4.592 3.438 5.069 0.069 1 0 "[ . 1]" 1
139 2 3 DG H5' 2 3 DG H8 3.750 2.500 5.000 3.964 3.269 5.021 0.021 10 0 "[ . 1]" 1
140 2 4 DG H1' 2 4 DG H8 3.750 2.500 5.000 3.912 3.902 3.917 . 0 0 "[ . 1]" 1
141 2 4 DG H1' 2 5 DG H8 3.750 2.500 5.000 4.061 3.873 4.276 . 0 0 "[ . 1]" 1
142 2 3 DG H1' 2 4 DG H2'' 5.500 4.000 7.000 6.545 5.993 6.845 . 0 0 "[ . 1]" 1
143 2 4 DG H2'' 2 4 DG H8 3.750 2.500 5.000 4.119 3.954 4.248 . 0 0 "[ . 1]" 1
144 2 4 DG H2'' 2 5 DG H8 3.750 2.500 5.000 2.549 2.475 2.754 0.025 1 0 "[ . 1]" 1
145 2 4 DG H2' 2 4 DG H8 3.750 2.500 5.000 2.670 2.545 2.824 . 0 0 "[ . 1]" 1
146 2 4 DG H3' 2 4 DG H8 3.750 2.500 5.000 4.313 4.224 4.416 . 0 0 "[ . 1]" 1
147 2 4 DG H3' 2 5 DG H8 5.500 4.000 7.000 5.172 5.013 5.422 . 0 0 "[ . 1]" 1
148 2 4 DG H4' 2 4 DG H8 5.500 4.000 7.000 4.884 4.837 4.908 . 0 0 "[ . 1]" 1
149 2 4 DG H4' 2 5 DG H8 5.500 4.000 7.000 6.208 6.045 6.537 . 0 0 "[ . 1]" 1
150 2 3 DG H1' 2 4 DG H5'' 3.750 2.500 5.500 4.583 4.059 4.836 . 0 0 "[ . 1]" 1
151 2 4 DG H1' 2 4 DG H5'' 5.500 4.000 7.000 4.863 4.821 4.895 . 0 0 "[ . 1]" 1
152 2 4 DG H3' 2 4 DG H5'' 3.750 2.500 5.000 2.602 2.525 2.679 . 0 0 "[ . 1]" 1
153 2 4 DG H5'' 2 4 DG H8 5.500 4.000 7.000 5.232 5.146 5.359 . 0 0 "[ . 1]" 1
154 2 3 DG H1' 2 4 DG H5' 3.750 2.500 5.500 3.025 2.847 3.246 . 0 0 "[ . 1]" 1
155 2 4 DG H1' 2 4 DG H5' 5.500 4.000 7.000 4.534 4.488 4.581 . 0 0 "[ . 1]" 1
156 2 4 DG H3' 2 4 DG H5' 3.750 2.500 5.000 3.638 3.634 3.647 . 0 0 "[ . 1]" 1
157 2 4 DG H5' 2 4 DG H8 5.500 4.000 7.000 4.583 4.504 4.694 . 0 0 "[ . 1]" 1
158 2 3 DG H8 2 4 DG H8 3.750 2.500 5.000 4.805 4.444 5.016 0.016 3 0 "[ . 1]" 1
159 2 5 DG H1' 2 5 DG H8 3.750 2.500 5.000 3.914 3.907 3.920 . 0 0 "[ . 1]" 1
160 2 5 DG H2'' 2 5 DG H8 3.750 2.500 5.000 4.025 3.909 4.229 . 0 0 "[ . 1]" 1
161 2 5 DG H2' 2 5 DG H8 2.000 . 3.000 2.571 2.453 2.736 . 0 0 "[ . 1]" 1
162 2 5 DG H3' 2 5 DG H8 5.500 4.000 7.000 4.344 4.097 4.465 . 0 0 "[ . 1]" 1
163 2 4 DG H1' 2 5 DG H4' 5.500 4.000 7.000 4.721 4.417 5.064 . 0 0 "[ . 1]" 1
164 2 5 DG H4' 2 5 DG H8 5.500 4.000 7.000 4.892 4.836 4.948 . 0 0 "[ . 1]" 1
165 2 4 DG H1' 2 5 DG H5'' 3.750 2.500 5.500 4.624 4.261 4.993 . 0 0 "[ . 1]" 1
166 2 5 DG H1' 2 5 DG H5'' 5.500 4.000 7.000 4.911 4.890 4.932 . 0 0 "[ . 1]" 1
167 2 5 DG H5'' 2 5 DG H8 5.500 4.000 7.000 5.065 4.979 5.174 . 0 0 "[ . 1]" 1
168 2 4 DG H1' 2 5 DG H5' 3.750 2.500 5.500 2.964 2.574 3.369 . 0 0 "[ . 1]" 1
169 2 5 DG H1' 2 5 DG H5' 5.500 4.000 7.000 4.601 4.529 4.640 . 0 0 "[ . 1]" 1
170 2 5 DG H5' 2 5 DG H8 5.500 4.000 7.000 4.484 4.398 4.602 . 0 0 "[ . 1]" 1
171 2 6 DT H2'' 2 6 DT H6 3.750 2.500 5.000 3.567 2.523 3.765 . 0 0 "[ . 1]" 1
172 2 5 DG H5'' 2 6 DT H2' 5.500 4.000 7.000 5.163 4.234 5.922 . 0 0 "[ . 1]" 1
173 2 5 DG H5' 2 6 DT H2' 5.500 4.000 7.000 5.814 4.739 6.779 . 0 0 "[ . 1]" 1
174 2 6 DT H2' 2 6 DT H6 2.000 . 3.000 2.227 2.181 2.349 . 0 0 "[ . 1]" 1
175 2 5 DG H4' 2 6 DT H3' 3.750 2.500 5.000 3.747 2.943 5.026 0.026 7 0 "[ . 1]" 1
176 2 6 DT H3' 2 6 DT H6 3.750 2.500 5.000 4.068 3.950 4.439 . 0 0 "[ . 1]" 1
177 2 6 DT H1' 2 6 DT H4' 3.750 2.500 5.000 2.972 2.835 3.321 . 0 0 "[ . 1]" 1
178 2 6 DT H4' 2 6 DT H6 5.500 4.000 7.000 4.727 4.565 5.474 . 0 0 "[ . 1]" 1
179 2 6 DT Q5' 2 6 DT H6 3.750 2.500 5.000 3.532 2.998 4.265 . 0 0 "[ . 1]" 1
180 2 7 DG H1' 2 7 DG H8 3.750 2.500 5.000 3.862 3.796 3.902 . 0 0 "[ . 1]" 1
181 2 7 DG H1' 2 8 DG H8 3.750 2.500 5.000 3.654 2.958 4.423 . 0 0 "[ . 1]" 1
182 2 7 DG H2'' 2 7 DG H8 5.500 4.000 7.000 4.477 4.326 4.667 . 0 0 "[ . 1]" 1
183 2 7 DG H2'' 2 8 DG H8 3.750 2.500 5.000 2.503 2.444 2.592 0.056 4 0 "[ . 1]" 1
184 2 7 DG H2' 2 7 DG H8 3.750 2.500 5.000 3.038 2.767 3.366 . 0 0 "[ . 1]" 1
185 2 7 DG H2' 2 8 DG H8 3.750 2.500 5.000 3.050 2.638 3.546 . 0 0 "[ . 1]" 1
186 2 7 DG H3' 2 7 DG H8 5.500 4.000 7.000 4.553 4.475 4.615 . 0 0 "[ . 1]" 1
187 2 7 DG H3' 2 8 DG H8 5.500 4.000 7.000 4.767 4.419 5.081 . 0 0 "[ . 1]" 1
188 2 7 DG H1' 2 7 DG H4' 3.750 2.500 5.000 3.134 2.799 3.538 . 0 0 "[ . 1]" 1
189 2 7 DG H4' 2 7 DG H8 5.500 4.000 7.000 4.600 4.317 4.716 . 0 0 "[ . 1]" 1
190 2 7 DG H5'' 2 7 DG H8 3.000 . 4.000 3.814 3.106 4.043 0.043 2 0 "[ . 1]" 1
191 2 7 DG H5' 2 7 DG H8 3.000 . 4.000 3.068 2.277 3.718 . 0 0 "[ . 1]" 1
192 2 8 DG H1' 2 8 DG H8 3.750 2.500 5.000 3.810 3.702 3.916 . 0 0 "[ . 1]" 1
193 2 8 DG H1' 2 9 DG H8 3.750 2.500 5.000 4.359 3.946 4.605 . 0 0 "[ . 1]" 1
194 2 8 DG H2'' 2 9 DG H8 3.750 2.500 5.000 2.497 2.464 2.532 0.036 7 0 "[ . 1]" 1
195 2 8 DG H2' 2 8 DG H8 3.750 2.500 5.000 3.233 2.624 3.748 . 0 0 "[ . 1]" 1
196 2 8 DG H3' 2 8 DG H8 3.750 2.500 5.000 4.505 4.213 4.864 . 0 0 "[ . 1]" 1
197 2 8 DG H3' 2 9 DG H8 5.500 4.000 7.000 4.603 3.998 5.110 0.002 7 0 "[ . 1]" 1
198 2 7 DG H1' 2 8 DG H4' 5.500 4.000 7.000 5.431 5.088 5.818 . 0 0 "[ . 1]" 1
199 2 8 DG H1' 2 8 DG H4' 3.750 2.500 5.000 2.814 2.714 2.989 . 0 0 "[ . 1]" 1
200 2 8 DG H4' 2 8 DG H8 5.500 4.000 7.000 4.689 4.555 4.905 . 0 0 "[ . 1]" 1
201 2 7 DG H1' 2 8 DG H5'' 5.500 4.000 7.000 5.382 5.103 5.597 . 0 0 "[ . 1]" 1
202 2 8 DG H5'' 2 8 DG H8 5.500 4.000 7.000 4.520 3.923 5.236 0.077 3 0 "[ . 1]" 1
203 2 7 DG H1' 2 8 DG H5' 5.500 4.000 7.000 4.879 3.945 6.151 0.055 4 0 "[ . 1]" 1
204 2 8 DG H5' 2 8 DG H8 5.500 4.000 7.000 4.849 4.254 5.262 . 0 0 "[ . 1]" 1
205 2 9 DG H1' 2 9 DG H8 5.500 4.000 7.000 3.926 3.922 3.930 0.078 6 0 "[ . 1]" 1
206 2 9 DG H2'' 2 9 DG H8 3.750 2.500 5.000 3.976 3.750 4.120 . 0 0 "[ . 1]" 1
207 2 9 DG H2' 2 9 DG H8 2.000 . 3.000 2.542 2.332 2.719 . 0 0 "[ . 1]" 1
208 2 9 DG H3' 2 9 DG H8 5.500 4.000 7.000 4.411 4.335 4.515 . 0 0 "[ . 1]" 1
209 2 8 DG H1' 2 9 DG H4' 5.500 4.000 7.000 5.149 4.622 5.749 . 0 0 "[ . 1]" 1
210 2 9 DG H1' 2 9 DG H4' 3.750 2.500 5.000 2.985 2.914 3.074 . 0 0 "[ . 1]" 1
211 2 9 DG H4' 2 9 DG H8 5.500 4.000 7.000 4.932 4.838 5.070 . 0 0 "[ . 1]" 1
212 2 8 DG H1' 2 9 DG H5'' 3.750 2.500 5.500 4.983 4.402 5.503 0.003 3 0 "[ . 1]" 1
213 2 9 DG H5'' 2 9 DG H8 5.500 4.000 7.000 5.108 4.974 5.322 . 0 0 "[ . 1]" 1
214 2 8 DG H1' 2 9 DG H5' 3.750 2.500 5.500 3.340 2.748 3.891 . 0 0 "[ . 1]" 1
215 2 9 DG H5' 2 9 DG H8 5.500 4.000 7.000 4.515 4.331 4.831 . 0 0 "[ . 1]" 1
216 2 10 DT H1' 2 10 DT H6 3.750 3.000 5.000 3.731 3.728 3.734 . 0 0 "[ . 1]" 1
217 2 10 DT H2'' 2 10 DT H6 3.750 2.500 5.000 3.728 3.639 3.819 . 0 0 "[ . 1]" 1
218 2 9 DG H5'' 2 10 DT H2' 5.500 4.000 7.000 5.771 5.258 6.219 . 0 0 "[ . 1]" 1
219 2 9 DG H5' 2 10 DT H2' 5.500 4.000 7.000 6.640 5.573 7.027 0.027 5 0 "[ . 1]" 1
220 2 10 DT H2' 2 10 DT H6 2.000 . 3.000 2.242 2.193 2.328 . 0 0 "[ . 1]" 1
221 2 9 DG H4' 2 10 DT H3' 3.750 2.500 5.000 4.080 3.518 5.070 0.070 1 0 "[ . 1]" 1
222 2 10 DT H3' 2 10 DT H6 3.750 2.500 5.000 4.020 3.874 4.137 . 0 0 "[ . 1]" 1
223 2 10 DT H1' 2 10 DT H4' 3.750 2.500 5.000 2.987 2.811 3.369 . 0 0 "[ . 1]" 1
224 2 10 DT H4' 2 10 DT H6 5.500 4.000 7.000 4.605 4.428 4.685 . 0 0 "[ . 1]" 1
225 2 10 DT Q5' 2 10 DT H6 3.750 2.500 5.000 3.412 2.337 4.262 0.163 3 0 "[ . 1]" 1
226 2 11 DG H1' 2 11 DG H8 3.750 2.500 5.000 3.728 3.630 3.787 . 0 0 "[ . 1]" 1
227 2 11 DG H1' 2 12 DG H8 3.750 2.500 5.000 4.499 4.320 4.710 . 0 0 "[ . 1]" 1
228 2 11 DG H2'' 2 11 DG H8 3.750 2.500 5.000 4.729 4.570 4.863 . 0 0 "[ . 1]" 1
229 2 11 DG H2'' 2 12 DG H8 3.750 2.500 5.000 2.512 2.471 2.610 0.029 5 0 "[ . 1]" 1
230 2 11 DG H2' 2 11 DG H8 3.750 2.500 5.000 3.577 3.391 3.831 . 0 0 "[ . 1]" 1
231 2 11 DG H2' 2 12 DG H8 3.750 2.500 5.000 2.658 2.534 2.958 . 0 0 "[ . 1]" 1
232 2 11 DG H3' 2 11 DG H8 3.750 2.500 5.000 4.857 4.635 5.046 0.046 1 0 "[ . 1]" 1
233 2 11 DG H3' 2 12 DG H8 3.750 2.500 5.000 4.271 4.119 4.498 . 0 0 "[ . 1]" 1
234 2 11 DG H1' 2 11 DG H4' 3.750 2.500 5.000 2.942 2.769 3.072 . 0 0 "[ . 1]" 1
235 2 11 DG H4' 2 11 DG H8 5.500 4.000 7.000 4.551 4.510 4.593 . 0 0 "[ . 1]" 1
236 2 11 DG H5'' 2 11 DG H8 3.000 . 4.000 4.010 3.991 4.039 0.039 10 0 "[ . 1]" 1
237 2 11 DG H5' 2 11 DG H8 3.000 . 4.000 3.572 3.292 3.817 . 0 0 "[ . 1]" 1
238 2 12 DG H1' 2 12 DG H8 5.500 4.000 7.000 3.921 3.915 3.927 0.085 8 0 "[ . 1]" 1
239 2 12 DG H1' 2 13 DG H8 3.750 2.500 5.000 4.003 3.716 4.459 . 0 0 "[ . 1]" 1
240 2 12 DG H2'' 2 12 DG H8 3.750 2.500 5.000 4.180 4.057 4.233 . 0 0 "[ . 1]" 1
241 2 12 DG H2'' 2 13 DG H8 3.750 2.500 5.000 2.518 2.479 2.728 0.021 7 0 "[ . 1]" 1
242 2 12 DG H2' 2 12 DG H8 3.750 2.500 5.000 2.693 2.515 2.764 . 0 0 "[ . 1]" 1
243 2 12 DG H3' 2 12 DG H8 5.500 4.000 7.000 4.302 4.200 4.378 . 0 0 "[ . 1]" 1
244 2 12 DG H3' 2 13 DG H8 5.500 4.000 7.000 5.057 4.904 5.165 . 0 0 "[ . 1]" 1
245 2 12 DG H1' 2 12 DG H4' 3.750 2.500 5.000 2.843 2.775 2.995 . 0 0 "[ . 1]" 1
246 2 12 DG H4' 2 12 DG H8 5.500 4.000 7.000 4.881 4.845 4.923 . 0 0 "[ . 1]" 1
247 2 11 DG H1' 2 12 DG H5'' 5.500 4.000 7.000 5.530 5.452 5.592 . 0 0 "[ . 1]" 1
248 2 12 DG H1' 2 12 DG H5'' 5.500 4.000 7.000 4.873 4.857 4.914 . 0 0 "[ . 1]" 1
249 2 12 DG H5'' 2 12 DG H8 5.500 4.000 7.000 5.210 5.051 5.272 . 0 0 "[ . 1]" 1
250 2 11 DG H1' 2 12 DG H5' 5.500 4.000 7.000 3.965 3.954 3.984 0.046 8 0 "[ . 1]" 1
251 2 12 DG H5' 2 12 DG H8 5.500 4.000 7.000 4.576 4.532 4.620 . 0 0 "[ . 1]" 1
252 2 13 DG H1' 2 13 DG H8 3.750 2.500 5.000 3.916 3.910 3.919 . 0 0 "[ . 1]" 1
253 2 13 DG H2'' 2 13 DG H8 3.750 2.500 5.000 3.996 3.920 4.161 . 0 0 "[ . 1]" 1
254 2 13 DG H2' 2 13 DG H8 3.750 2.500 5.000 2.551 2.484 2.718 0.016 6 0 "[ . 1]" 1
255 2 13 DG H3' 2 13 DG H8 5.500 4.000 7.000 4.375 4.326 4.448 . 0 0 "[ . 1]" 1
256 2 12 DG H1' 2 13 DG H4' 5.500 4.000 7.000 4.825 4.576 5.066 . 0 0 "[ . 1]" 1
257 2 13 DG H1' 2 13 DG H4' 3.750 2.500 5.000 2.977 2.845 3.079 . 0 0 "[ . 1]" 1
258 2 13 DG H4' 2 13 DG H8 5.500 4.000 7.000 4.907 4.864 4.954 . 0 0 "[ . 1]" 1
259 2 12 DG H1' 2 13 DG H5'' 3.750 2.500 5.500 4.778 4.571 4.951 . 0 0 "[ . 1]" 1
260 2 13 DG H5'' 2 13 DG H8 5.500 4.000 7.000 5.084 4.921 5.234 . 0 0 "[ . 1]" 1
261 2 12 DG H1' 2 13 DG H5' 3.750 2.500 5.500 3.127 2.873 3.304 . 0 0 "[ . 1]" 1
262 2 13 DG H5' 2 13 DG H8 5.500 4.000 7.000 4.497 4.361 4.660 . 0 0 "[ . 1]" 1
263 2 14 DT H1' 2 14 DT H6 3.750 3.000 5.000 3.615 3.049 3.737 . 0 0 "[ . 1]" 1
264 2 14 DT H2'' 2 14 DT H6 3.750 2.500 5.000 3.507 2.507 3.866 . 0 0 "[ . 1]" 1
265 2 13 DG H5'' 2 14 DT H2' 5.500 4.000 7.000 5.431 4.002 6.397 . 0 0 "[ . 1]" 1
266 2 13 DG H5' 2 14 DT H2' 5.500 4.000 7.000 6.011 3.990 7.015 0.015 4 0 "[ . 1]" 1
267 2 14 DT H2' 2 14 DT H6 2.000 . 3.000 2.248 2.181 2.401 . 0 0 "[ . 1]" 1
268 2 13 DG H4' 2 14 DT H3' 3.750 2.500 5.000 3.579 2.519 4.771 . 0 0 "[ . 1]" 1
269 2 14 DT H3' 2 14 DT H6 3.750 2.500 5.000 4.078 3.847 4.480 . 0 0 "[ . 1]" 1
270 2 14 DT H1' 2 14 DT H4' 3.750 2.500 5.000 3.030 2.763 3.700 . 0 0 "[ . 1]" 1
271 2 14 DT H4' 2 14 DT H6 5.500 4.000 7.000 4.806 4.545 5.566 . 0 0 "[ . 1]" 1
272 2 14 DT Q5' 2 14 DT H6 3.750 2.500 5.000 3.629 2.888 4.268 . 0 0 "[ . 1]" 1
273 2 15 DG H1' 2 15 DG H8 3.750 2.500 5.000 3.843 3.787 3.914 . 0 0 "[ . 1]" 1
274 2 15 DG H1' 2 16 DG H8 3.750 2.500 5.000 4.096 3.534 4.466 . 0 0 "[ . 1]" 1
275 2 15 DG H2'' 2 15 DG H8 3.750 2.500 5.000 4.422 3.966 4.659 . 0 0 "[ . 1]" 1
276 2 15 DG H2'' 2 16 DG H8 3.750 . 5.500 2.236 2.196 2.378 . 0 0 "[ . 1]" 1
277 2 15 DG H2' 2 15 DG H8 3.750 2.500 5.000 3.093 2.547 3.388 . 0 0 "[ . 1]" 1
278 2 15 DG H2' 2 16 DG H8 3.750 2.500 5.000 3.050 2.593 3.860 . 0 0 "[ . 1]" 1
279 2 15 DG H3' 2 15 DG H8 5.500 4.000 7.000 4.570 4.399 4.769 . 0 0 "[ . 1]" 1
280 2 15 DG H3' 2 16 DG H8 5.500 4.000 7.000 4.373 4.189 4.750 . 0 0 "[ . 1]" 1
281 2 15 DG H1' 2 15 DG H4' 3.750 2.500 5.000 3.041 2.844 3.287 . 0 0 "[ . 1]" 1
282 2 15 DG H4' 2 15 DG H8 5.500 4.000 7.000 4.645 4.525 4.763 . 0 0 "[ . 1]" 1
283 2 15 DG H5'' 2 15 DG H8 3.000 . 4.000 3.977 3.724 4.062 0.062 4 0 "[ . 1]" 1
284 2 15 DG H5' 2 15 DG H8 3.000 . 4.000 3.259 2.797 3.615 . 0 0 "[ . 1]" 1
285 2 16 DG H1' 2 16 DG H8 3.750 2.500 5.000 3.916 3.913 3.919 . 0 0 "[ . 1]" 1
286 2 16 DG H1' 2 17 DG H8 3.750 2.500 5.000 3.876 3.454 4.488 . 0 0 "[ . 1]" 1
287 2 16 DG H2'' 2 16 DG H8 3.750 2.500 5.000 3.977 3.861 4.109 . 0 0 "[ . 1]" 1
288 2 16 DG H2'' 2 17 DG H8 3.750 2.500 5.000 2.531 2.484 2.685 0.016 5 0 "[ . 1]" 1
289 2 16 DG H2' 2 16 DG H8 2.000 . 3.000 2.481 2.401 2.661 . 0 0 "[ . 1]" 1
290 2 16 DG H2' 2 17 DG H8 3.750 2.500 5.000 3.487 3.282 3.596 . 0 0 "[ . 1]" 1
291 2 16 DG H3' 2 16 DG H8 5.500 4.000 7.000 4.314 4.212 4.351 . 0 0 "[ . 1]" 1
292 2 16 DG H3' 2 17 DG H8 5.500 4.000 7.000 5.091 5.020 5.222 . 0 0 "[ . 1]" 1
293 2 16 DG H1' 2 16 DG H4' 3.750 2.500 5.000 2.996 2.843 3.210 . 0 0 "[ . 1]" 1
294 2 16 DG H4' 2 16 DG H8 5.500 4.000 7.000 4.924 4.845 4.994 . 0 0 "[ . 1]" 1
295 2 15 DG H1' 2 16 DG H5'' 5.500 4.000 7.000 5.551 5.379 5.643 . 0 0 "[ . 1]" 1
296 2 16 DG H5'' 2 16 DG H8 5.500 4.000 7.000 5.081 4.681 5.338 . 0 0 "[ . 1]" 1
297 2 15 DG H1' 2 16 DG H5' 5.500 4.000 7.000 3.981 3.947 4.068 0.053 6 0 "[ . 1]" 1
298 2 16 DG H5' 2 16 DG H8 5.500 4.000 7.000 4.510 4.295 4.697 . 0 0 "[ . 1]" 1
299 2 17 DG H1' 2 17 DG H8 5.500 4.000 7.000 3.924 3.912 3.928 0.088 2 0 "[ . 1]" 1
300 2 17 DG H2'' 2 17 DG H8 3.750 2.500 5.000 4.059 3.607 4.294 . 0 0 "[ . 1]" 1
301 2 17 DG H2'' 2 18 DT H6 3.750 2.500 5.000 2.725 2.451 5.003 0.049 10 0 "[ . 1]" 1
302 2 17 DG H2' 2 17 DG H8 2.000 . 3.000 2.525 2.218 2.729 . 0 0 "[ . 1]" 1
303 2 17 DG H2' 2 18 DT H6 3.750 2.500 5.000 3.798 3.271 5.031 0.031 2 0 "[ . 1]" 1
304 2 17 DG H3' 2 17 DG H8 3.750 2.500 5.000 4.339 4.116 4.467 . 0 0 "[ . 1]" 1
305 2 17 DG H3' 2 18 DT H6 3.750 2.500 5.000 4.948 4.850 5.010 0.010 9 0 "[ . 1]" 1
306 2 17 DG H1' 2 17 DG H4' 3.750 2.500 5.000 2.943 2.794 3.004 . 0 0 "[ . 1]" 1
307 2 17 DG H4' 2 17 DG H8 5.500 4.000 7.000 4.939 4.845 5.075 . 0 0 "[ . 1]" 1
308 2 17 DG H5'' 2 17 DG H8 5.500 4.000 7.000 5.171 5.073 5.320 . 0 0 "[ . 1]" 1
309 2 16 DG H1' 2 17 DG H5' 3.750 2.500 5.500 3.149 2.731 3.929 . 0 0 "[ . 1]" 1
310 2 17 DG H5' 2 17 DG H8 5.500 4.000 7.000 4.569 4.409 4.873 . 0 0 "[ . 1]" 1
311 2 16 DG H8 2 17 DG H8 3.750 2.500 5.000 4.880 4.585 5.010 0.010 2 0 "[ . 1]" 1
312 2 18 DT H1' 2 18 DT H6 3.750 3.000 5.000 3.736 3.730 3.740 . 0 0 "[ . 1]" 1
313 2 17 DG H3' 2 18 DT Q2' 5.500 4.000 7.000 5.815 5.281 5.977 . 0 0 "[ . 1]" 1
314 2 18 DT Q2' 2 18 DT H6 2.000 . 3.000 2.172 2.154 2.183 . 0 0 "[ . 1]" 1
315 2 18 DT Q2' 2 18 DT H5' 5.500 4.000 7.000 4.037 3.909 4.341 0.091 9 0 "[ . 1]" 1
316 2 18 DT Q2' 2 18 DT H5'' 5.500 4.000 7.000 3.821 3.668 4.156 0.332 9 0 "[ . 1]" 1
317 2 18 DT H3' 2 18 DT H6 3.750 2.500 5.000 4.116 3.909 4.191 . 0 0 "[ . 1]" 1
318 2 17 DG H1' 2 18 DT H4' 5.500 4.000 7.000 5.302 4.686 6.374 . 0 0 "[ . 1]" 1
319 2 18 DT H1' 2 18 DT H4' 3.750 2.500 5.000 3.059 2.754 3.209 . 0 0 "[ . 1]" 1
320 2 18 DT H4' 2 18 DT H6 5.500 4.000 7.000 4.637 4.563 4.697 . 0 0 "[ . 1]" 1
321 2 17 DG H1' 2 18 DT H5'' 3.750 2.500 5.500 4.721 3.854 5.105 . 0 0 "[ . 1]" 1
322 2 18 DT H5'' 2 18 DT H6 5.500 3.500 7.000 4.726 4.476 5.131 . 0 0 "[ . 1]" 1
323 2 17 DG H1' 2 18 DT H5' 3.750 2.500 5.500 3.371 2.694 4.848 . 0 0 "[ . 1]" 1
324 2 18 DT H5' 2 18 DT H6 5.500 3.500 7.000 4.114 3.856 4.539 . 0 0 "[ . 1]" 1
325 2 17 DG H8 2 18 DT H6 5.500 4.000 7.000 5.368 4.951 5.687 . 0 0 "[ . 1]" 1
326 1 8 LYS QE 2 16 DG H8 3.000 . 6.500 5.170 4.039 5.664 . 0 0 "[ . 1]" 1
327 1 8 LYS QE 2 16 DG H1' 3.000 . 6.500 4.445 3.310 5.034 . 0 0 "[ . 1]" 1
328 1 10 ARG HG2 2 15 DG H1 3.000 . 6.500 5.773 5.195 6.305 . 0 0 "[ . 1]" 1
329 1 10 ARG HA 2 15 DG H1 3.000 . 6.500 5.061 4.573 5.510 . 0 0 "[ . 1]" 1
330 1 10 ARG HA 2 7 DG H1 3.000 . 6.500 6.105 5.818 6.337 . 0 0 "[ . 1]" 1
331 1 10 ARG HA 2 7 DG H8 3.000 . 6.500 6.355 6.098 6.516 0.016 7 0 "[ . 1]" 1
332 1 10 ARG QD 2 7 DG H8 3.000 . 6.500 5.459 5.218 5.773 . 0 0 "[ . 1]" 1
333 1 17 ALA MB 2 8 DG H8 3.000 . 6.500 5.207 4.952 5.340 . 0 0 "[ . 1]" 1
334 1 17 ALA HA 2 7 DG H1' 3.000 . 6.500 5.651 4.702 6.193 . 0 0 "[ . 1]" 1
335 1 17 ALA MB 2 7 DG H1' 3.000 . 6.500 3.289 2.406 3.737 . 0 0 "[ . 1]" 1
336 1 19 LYS H 2 7 DG H1 3.000 . 6.500 6.411 6.220 6.533 0.033 10 0 "[ . 1]" 1
337 1 20 GLN HA 2 11 DG H8 3.000 . 6.500 6.606 6.587 6.628 0.128 2 0 "[ . 1]" 1
338 1 19 LYS QE 2 8 DG H8 3.000 . 6.500 5.644 5.518 5.852 . 0 0 "[ . 1]" 1
339 1 18 LYS QE 2 11 DG H8 3.000 . 6.500 5.370 3.564 5.875 . 0 0 "[ . 1]" 1
340 1 12 ILE MD 2 7 DG H1 3.000 . 6.500 4.935 4.675 5.060 . 0 0 "[ . 1]" 1
341 1 12 ILE MD 2 11 DG H8 3.000 . 6.500 5.087 4.860 5.206 . 0 0 "[ . 1]" 1
342 1 12 ILE MD 2 11 DG H1' 3.000 . 6.500 4.112 3.646 4.465 . 0 0 "[ . 1]" 1
343 1 12 ILE MD 2 11 DG H1 3.000 . 7.500 2.685 2.446 3.015 . 0 0 "[ . 1]" 1
344 1 12 ILE MD 2 15 DG H1 3.000 . 7.500 5.659 5.332 6.019 . 0 0 "[ . 1]" 1
345 1 12 ILE HG12 2 3 DG H1 3.000 . 7.500 7.394 7.237 7.504 0.004 4 0 "[ . 1]" 1
346 1 12 ILE HG12 2 7 DG H1 3.000 . 7.500 4.389 4.206 4.518 . 0 0 "[ . 1]" 1
347 1 12 ILE HG12 2 11 DG H1 3.000 . 7.500 4.101 3.813 4.490 . 0 0 "[ . 1]" 1
348 1 12 ILE HG12 2 15 DG H1 3.000 . 7.500 6.840 6.489 7.235 . 0 0 "[ . 1]" 1
349 1 12 ILE MG 2 3 DG H1 3.000 . 7.500 4.760 4.534 4.985 . 0 0 "[ . 1]" 1
350 1 12 ILE MG 2 7 DG H1 3.000 . 6.500 3.506 3.227 3.806 . 0 0 "[ . 1]" 1
351 1 12 ILE MG 2 11 DG H1 3.000 . 6.500 2.464 2.287 2.618 . 0 0 "[ . 1]" 1
352 1 12 ILE MG 2 15 DG H1 3.000 . 7.500 3.542 3.298 3.906 . 0 0 "[ . 1]" 1
353 1 12 ILE MG 2 15 DG H8 3.000 . 6.500 5.008 4.808 5.230 . 0 0 "[ . 1]" 1
354 1 12 ILE MG 2 11 DG H8 3.000 . 7.500 6.066 5.953 6.125 . 0 0 "[ . 1]" 1
355 1 13 GLY HA3 2 3 DG H1 3.000 . 6.500 3.190 2.953 3.442 . 0 0 "[ . 1]" 1
356 1 13 GLY HA3 2 7 DG H1 3.000 . 6.500 3.533 3.318 3.723 . 0 0 "[ . 1]" 1
357 1 13 GLY HA3 2 11 DG H1 3.000 . 6.500 6.317 5.973 6.517 0.017 9 0 "[ . 1]" 1
358 1 13 GLY HA3 2 15 DG H1 3.000 . 6.500 5.669 5.404 5.877 . 0 0 "[ . 1]" 1
359 1 13 GLY HA2 2 3 DG H1 3.000 . 6.500 4.541 4.340 4.753 . 0 0 "[ . 1]" 1
360 1 13 GLY HA2 2 7 DG H1 3.000 . 6.500 2.651 2.353 2.806 . 0 0 "[ . 1]" 1
361 1 13 GLY HA2 2 11 DG H1 3.000 . 6.500 5.782 5.374 6.051 . 0 0 "[ . 1]" 1
362 1 13 GLY HA2 2 15 DG H1 3.000 . 6.500 6.445 6.316 6.522 0.022 8 0 "[ . 1]" 1
363 1 13 GLY H 2 15 DG H1 3.000 . 6.500 5.175 4.904 5.388 . 0 0 "[ . 1]" 1
364 1 5 GLY H 2 11 DG H1 3.000 . 6.500 6.398 6.075 6.522 0.022 8 0 "[ . 1]" 1
365 1 9 GLY QA 2 3 DG H8 3.000 . 6.500 3.607 3.254 3.859 . 0 0 "[ . 1]" 1
366 1 12 ILE H 2 3 DG H1 3.000 . 6.500 6.430 6.248 6.511 0.011 2 0 "[ . 1]" 1
367 1 12 ILE H 2 7 DG H1 3.000 . 6.500 6.493 6.391 6.520 0.020 10 0 "[ . 1]" 1
368 1 12 ILE H 2 11 DG H1 3.000 . 6.500 5.933 5.673 6.168 . 0 0 "[ . 1]" 1
369 1 12 ILE H 2 15 DG H1 3.000 . 6.500 5.425 5.197 5.692 . 0 0 "[ . 1]" 1
370 1 13 GLY H 2 3 DG H1 3.000 . 6.500 4.599 4.418 4.746 . 0 0 "[ . 1]" 1
371 1 13 GLY H 2 11 DG H1 3.000 . 6.500 5.700 5.394 5.934 . 0 0 "[ . 1]" 1
372 1 14 MET ME 2 7 DG H1 3.000 . 6.500 5.247 5.144 5.323 . 0 0 "[ . 1]" 1
373 2 3 DG H8 2 15 DG H1 4.200 3.000 5.400 5.031 4.855 5.260 . 0 0 "[ . 1]" 1
374 2 3 DG H8 2 16 DG H1 5.750 3.500 8.000 4.887 4.649 5.210 . 0 0 "[ . 1]" 1
375 2 3 DG H1 2 4 DG H1 4.200 3.000 5.400 3.971 3.585 4.397 . 0 0 "[ . 1]" 1
376 2 4 DG H1 2 5 DG H1 4.200 3.000 5.400 4.112 3.707 4.606 . 0 0 "[ . 1]" 1
377 2 4 DG H1 2 7 DG H2' 4.200 3.000 5.400 5.435 5.275 5.549 0.149 7 0 "[ . 1]" 1
378 2 4 DG H8 2 16 DG H1 4.200 3.000 5.400 4.053 3.880 4.310 . 0 0 "[ . 1]" 1
379 2 5 DG H1 2 8 DG H2' 4.200 3.000 5.400 4.963 4.390 5.422 0.022 2 0 "[ . 1]" 1
380 2 5 DG H8 2 17 DG H1 4.200 3.000 5.400 4.198 3.946 4.419 . 0 0 "[ . 1]" 1
381 2 3 DG H1 2 7 DG H8 4.200 3.000 5.400 4.518 4.333 5.039 . 0 0 "[ . 1]" 1
382 2 8 DG H1 2 11 DG H2' 4.200 3.000 5.400 4.884 4.260 5.401 0.001 2 0 "[ . 1]" 1
383 2 7 DG H1 2 8 DG H1 4.200 3.000 5.400 4.163 3.380 4.733 . 0 0 "[ . 1]" 1
384 2 8 DG H1 2 9 DG H1 4.200 3.000 5.400 3.892 3.636 4.492 . 0 0 "[ . 1]" 1
385 2 4 DG H1 2 8 DG H8 4.200 3.000 5.400 4.225 3.976 4.613 . 0 0 "[ . 1]" 1
386 2 9 DG H1 2 12 DG H2' 4.200 3.000 5.400 5.250 4.972 5.453 0.053 10 0 "[ . 1]" 1
387 2 5 DG H1 2 9 DG H8 4.200 3.000 5.400 4.141 3.919 4.357 . 0 0 "[ . 1]" 1
388 2 7 DG H1 2 11 DG H8 4.200 3.000 5.400 4.994 4.793 5.246 . 0 0 "[ . 1]" 1
389 2 8 DG H1 2 11 DG H8 5.750 3.500 8.000 5.486 5.149 5.814 . 0 0 "[ . 1]" 1
390 2 11 DG H1 2 12 DG H1 4.200 3.000 5.400 4.135 3.536 4.575 . 0 0 "[ . 1]" 1
391 2 12 DG H1 2 15 DG H2' 4.200 3.000 5.400 4.702 4.463 5.003 . 0 0 "[ . 1]" 1
392 2 8 DG H1 2 12 DG H8 4.200 3.000 5.400 4.111 3.847 4.568 . 0 0 "[ . 1]" 1
393 2 12 DG H1 2 13 DG H1 4.200 3.000 5.400 3.884 3.695 4.137 . 0 0 "[ . 1]" 1
394 2 13 DG H1 2 16 DG H1 5.750 3.500 8.000 4.970 4.760 5.289 . 0 0 "[ . 1]" 1
395 2 13 DG H1 2 16 DG H2' 4.200 3.000 5.400 5.312 5.115 5.452 0.052 1 0 "[ . 1]" 1
396 2 13 DG H1 2 17 DG H1 5.750 3.500 8.000 4.620 4.601 4.635 . 0 0 "[ . 1]" 1
397 2 9 DG H1 2 13 DG H8 4.200 3.000 5.400 4.225 3.940 4.474 . 0 0 "[ . 1]" 1
398 2 11 DG H1 2 15 DG H8 4.200 3.000 5.400 4.448 3.995 4.986 . 0 0 "[ . 1]" 1
399 2 15 DG H1 2 16 DG H1 4.200 3.000 5.400 3.650 3.107 4.070 . 0 0 "[ . 1]" 1
400 2 3 DG H2' 2 16 DG H1 4.200 3.000 5.400 5.363 5.044 5.493 0.093 2 0 "[ . 1]" 1
401 2 12 DG H1 2 16 DG H8 4.200 3.000 5.400 4.314 4.089 4.664 . 0 0 "[ . 1]" 1
402 2 16 DG H1 2 17 DG H1 4.200 3.000 5.400 4.070 3.802 4.458 . 0 0 "[ . 1]" 1
403 2 4 DG H2' 2 17 DG H1 4.200 3.000 5.400 5.350 5.241 5.447 0.047 5 0 "[ . 1]" 1
404 2 13 DG H1 2 17 DG H8 4.200 3.000 5.400 4.054 3.937 4.222 . 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 16
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 6.578
_Distance_constraint_stats_list.Viol_max 0.158
_Distance_constraint_stats_list.Viol_rms 0.0195
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0658
_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
2 4 DG 0.000 0.000 . 0 "[ . 1]"
2 5 DG 0.064 0.044 4 0 "[ . 1]"
2 6 DT 0.141 0.077 2 0 "[ . 1]"
2 7 DG 0.077 0.077 2 0 "[ . 1]"
2 8 DG 0.000 0.000 . 0 "[ . 1]"
2 9 DG 0.013 0.013 4 0 "[ . 1]"
2 10 DT 0.013 0.013 4 0 "[ . 1]"
2 11 DG 0.000 0.000 . 0 "[ . 1]"
2 12 DG 0.017 0.017 5 0 "[ . 1]"
2 13 DG 0.043 0.043 5 0 "[ . 1]"
2 14 DT 0.313 0.158 3 0 "[ . 1]"
2 15 DG 0.253 0.158 3 0 "[ . 1]"
2 17 DG 0.190 0.110 10 0 "[ . 1]"
2 18 DT 0.190 0.110 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 2 6 DT H1' 2 7 DG H3' 7.500 5.000 79.500 6.180 4.923 7.582 0.077 2 0 "[ . 1]" 2
2 2 10 DT H1' 2 11 DG H3' 7.500 5.000 79.500 6.505 5.739 6.954 . 0 0 "[ . 1]" 2
3 2 14 DT H1' 2 15 DG H3' 7.500 5.000 79.500 5.722 4.842 6.472 0.158 3 0 "[ . 1]" 2
4 2 5 DG H1' 2 6 DT H4' 7.500 5.000 79.500 6.448 5.479 6.961 . 0 0 "[ . 1]" 2
5 2 9 DG H1' 2 10 DT H4' 7.500 5.000 79.500 6.206 5.409 7.136 . 0 0 "[ . 1]" 2
6 2 13 DG H1' 2 14 DT H4' 7.500 5.000 79.500 5.903 5.040 6.599 . 0 0 "[ . 1]" 2
7 2 5 DG H5' 2 6 DT H6 7.500 5.000 79.500 6.543 5.039 7.164 . 0 0 "[ . 1]" 2
8 2 9 DG H5' 2 10 DT H6 7.500 5.000 79.500 7.306 6.033 8.492 . 0 0 "[ . 1]" 2
9 2 13 DG H5' 2 14 DT H6 7.500 5.000 79.500 7.259 5.594 9.158 . 0 0 "[ . 1]" 2
10 2 5 DG H5'' 2 6 DT H6 7.500 5.000 79.500 5.497 4.956 6.135 0.044 4 0 "[ . 1]" 2
11 2 9 DG H5'' 2 10 DT H6 7.500 5.000 79.500 6.041 4.987 7.216 0.013 4 0 "[ . 1]" 2
12 2 13 DG H5'' 2 14 DT H6 7.500 5.000 79.500 6.297 4.957 8.570 0.043 5 0 "[ . 1]" 2
13 2 4 DG H1' 2 6 DT H3' 7.500 5.000 79.500 7.021 5.845 7.908 . 0 0 "[ . 1]" 2
14 2 8 DG H1' 2 10 DT H3' 7.500 5.000 79.500 8.023 6.765 8.921 . 0 0 "[ . 1]" 2
15 2 12 DG H1' 2 14 DT H3' 7.500 5.000 79.500 7.013 4.983 8.356 0.017 5 0 "[ . 1]" 2
16 2 17 DG H2' 2 18 DT H2' 7.500 5.000 79.500 5.495 4.890 6.507 0.110 10 0 "[ . 1]" 2
stop_
save_
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