NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389906 |
1nyd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nyd
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 280
_Distance_constraint_stats_list.Viol_count 94
_Distance_constraint_stats_list.Viol_total 13.132
_Distance_constraint_stats_list.Viol_max 2.299
_Distance_constraint_stats_list.Viol_rms 0.2381
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0469
_Distance_constraint_stats_list.Viol_average_violations_only 0.1397
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DG 0.583 0.368 1 0 "[ ]"
1 2 DC 0.556 0.368 1 0 "[ ]"
1 3 DG 1.077 0.812 1 1 [+]
1 4 DG 3.036 2.299 1 1 [+]
1 5 DT 0.883 0.812 1 1 [+]
1 6 DG 0.398 0.113 1 0 "[ ]"
1 7 DG 0.531 0.096 1 0 "[ ]"
1 8 DA 6.293 2.299 1 1 [+]
1 9 DT 0.100 0.100 1 0 "[ ]"
2 1 DG 0.209 0.118 1 0 "[ ]"
2 2 DC 0.189 0.099 1 0 "[ ]"
2 3 DG 0.238 0.113 1 0 "[ ]"
2 4 DG 0.428 0.096 1 0 "[ ]"
2 6 DG 0.224 0.114 1 0 "[ ]"
2 7 DG 0.417 0.093 1 0 "[ ]"
2 8 DA 3.708 1.823 1 1 [+]
3 1 DG 0.145 0.099 1 0 "[ ]"
3 2 DC 0.199 0.118 1 0 "[ ]"
3 3 DG 0.240 0.115 1 0 "[ ]"
3 4 DG 0.420 0.097 1 0 "[ ]"
3 6 DG 0.242 0.115 1 0 "[ ]"
3 7 DG 0.421 0.097 1 0 "[ ]"
3 8 DA 1.880 1.822 1 1 [+]
4 1 DG 0.213 0.122 1 0 "[ ]"
4 2 DC 0.206 0.115 1 0 "[ ]"
4 3 DG 0.242 0.115 1 0 "[ ]"
4 4 DG 0.424 0.097 1 0 "[ ]"
4 6 DG 0.240 0.115 1 0 "[ ]"
4 7 DG 0.423 0.097 1 0 "[ ]"
4 8 DA 1.880 1.822 1 1 [+]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DG H1 1 2 DC H1' 4.500 3.000 6.000 5.009 5.009 5.009 . 0 0 "[ ]" 1
2 1 1 DG H1 1 2 DC H41 3.500 . 5.000 3.968 3.968 3.968 . 0 0 "[ ]" 1
3 1 1 DG H1 1 2 DC H42 3.500 . 5.000 4.174 4.174 4.174 . 0 0 "[ ]" 1
4 1 1 DG H1 1 2 DC H5 4.500 3.000 6.000 4.287 4.287 4.287 . 0 0 "[ ]" 1
5 1 1 DG H1 1 2 DC H6 4.500 3.000 6.000 4.743 4.743 4.743 . 0 0 "[ ]" 1
6 1 1 DG H1 3 2 DC N3 1.990 . 2.090 1.898 1.898 1.898 . 0 0 "[ ]" 1
7 1 1 DG H1 3 6 DG H1 4.500 3.000 6.000 5.883 5.883 5.883 . 0 0 "[ ]" 1
8 1 1 DG H1' 1 1 DG H4' 2.770 . 3.600 3.440 3.440 3.440 . 0 0 "[ ]" 1
9 1 1 DG H1' 1 1 DG H8 3.140 2.200 4.080 2.996 2.996 2.996 . 0 0 "[ ]" 1
10 1 1 DG H21 3 2 DC O2 1.950 . 2.050 1.856 1.856 1.856 . 0 0 "[ ]" 1
11 1 1 DG H3' 1 2 DC H6 2.770 . 3.600 2.973 2.973 2.973 . 0 0 "[ ]" 1
12 1 1 DG H8 1 2 DC H41 4.500 3.000 6.000 6.368 6.368 6.368 0.368 1 0 "[ ]" 1
13 1 1 DG H8 1 2 DC H42 3.500 . 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 1
14 1 1 DG N1 3 2 DC N3 2.900 2.800 3.000 2.895 2.895 2.895 . 0 0 "[ ]" 1
15 1 1 DG N2 3 2 DC O2 2.950 2.850 3.050 2.847 2.847 2.847 0.003 1 0 "[ ]" 1
16 1 1 DG N7 4 2 DC H42 2.200 . 2.400 1.885 1.885 1.885 0.115 1 0 "[ ]" 1
17 1 1 DG N7 4 2 DC N4 3.000 2.800 3.200 2.879 2.879 2.879 . 0 0 "[ ]" 1
18 1 1 DG O6 3 2 DC H41 1.950 . 2.050 1.818 1.818 1.818 0.032 1 0 "[ ]" 1
19 1 1 DG O6 3 2 DC N4 2.950 2.850 3.050 2.804 2.804 2.804 0.046 1 0 "[ ]" 1
20 1 1 DG O6 4 2 DC H42 2.200 . 2.400 2.219 2.219 2.219 . 0 0 "[ ]" 1
21 1 1 DG O6 4 2 DC N4 2.700 2.500 2.900 2.512 2.512 2.512 . 0 0 "[ ]" 1
22 1 2 DC H1' 1 3 DG H4' 3.950 2.770 5.130 5.131 5.131 5.131 0.001 1 0 "[ ]" 1
23 1 2 DC H1' 1 5 DT M7 4.030 2.820 5.240 3.959 3.959 3.959 . 0 0 "[ ]" 1
24 1 2 DC H2' 1 3 DG H8 2.590 . 3.370 2.236 2.236 2.236 . 0 0 "[ ]" 1
25 1 2 DC H2'' 1 5 DT M7 3.880 2.720 5.040 4.247 4.247 4.247 . 0 0 "[ ]" 1
26 1 2 DC H3' 1 3 DG H8 4.120 2.880 5.360 3.341 3.341 3.341 . 0 0 "[ ]" 1
27 1 2 DC H41 1 2 DC H5 3.500 . 5.000 3.634 3.634 3.634 . 0 0 "[ ]" 1
28 1 2 DC H41 1 2 DC H6 4.500 3.000 6.000 5.368 5.368 5.368 . 0 0 "[ ]" 1
29 1 2 DC H41 1 3 DG H1 4.500 3.000 6.000 4.623 4.623 4.623 . 0 0 "[ ]" 1
30 1 2 DC H41 2 6 DG H1 3.500 . 5.000 3.658 3.658 3.658 . 0 0 "[ ]" 1
31 1 2 DC H41 3 1 DG O6 1.950 . 2.050 1.850 1.850 1.850 . 0 0 "[ ]" 1
32 1 2 DC H42 1 2 DC H5 3.500 . 5.000 2.304 2.304 2.304 . 0 0 "[ ]" 1
33 1 2 DC H42 1 2 DC H6 3.500 . 5.000 4.512 4.512 4.512 . 0 0 "[ ]" 1
34 1 2 DC H42 1 3 DG H1 4.500 3.000 6.000 5.776 5.776 5.776 . 0 0 "[ ]" 1
35 1 2 DC H42 2 6 DG H1 3.500 . 5.000 3.372 3.372 3.372 . 0 0 "[ ]" 1
36 1 2 DC H42 4 1 DG N7 2.200 . 2.400 1.878 1.878 1.878 0.122 1 0 "[ ]" 1
37 1 2 DC H42 4 1 DG O6 2.200 . 2.400 2.249 2.249 2.249 . 0 0 "[ ]" 1
38 1 2 DC H5 2 6 DG H1 4.500 3.000 6.000 4.001 4.001 4.001 . 0 0 "[ ]" 1
39 1 2 DC H5 2 6 DG H21 4.500 3.000 6.000 3.470 3.470 3.470 . 0 0 "[ ]" 1
40 1 2 DC H6 2 6 DG H1 4.500 3.000 6.000 5.425 5.425 5.425 . 0 0 "[ ]" 1
41 1 2 DC H6 2 6 DG H21 3.500 . 5.000 3.935 3.935 3.935 . 0 0 "[ ]" 1
42 1 2 DC N3 3 1 DG H1 1.990 . 2.090 1.896 1.896 1.896 . 0 0 "[ ]" 1
43 1 2 DC N3 3 1 DG N1 2.900 2.800 3.000 2.894 2.894 2.894 . 0 0 "[ ]" 1
44 1 2 DC N4 3 1 DG O6 2.950 2.850 3.050 2.807 2.807 2.807 0.043 1 0 "[ ]" 1
45 1 2 DC N4 4 1 DG N7 3.000 2.800 3.200 2.879 2.879 2.879 . 0 0 "[ ]" 1
46 1 2 DC N4 4 1 DG O6 2.700 2.500 2.900 2.510 2.510 2.510 . 0 0 "[ ]" 1
47 1 2 DC O2 3 1 DG H21 1.950 . 2.050 1.856 1.856 1.856 . 0 0 "[ ]" 1
48 1 2 DC O2 3 1 DG N2 2.950 2.850 3.050 2.847 2.847 2.847 0.003 1 0 "[ ]" 1
49 1 3 DG H1 1 6 DG H1 4.500 3.000 6.000 4.505 4.505 4.505 . 0 0 "[ ]" 1
50 1 3 DG H1 1 6 DG O6 1.950 . 2.050 2.054 2.054 2.054 0.004 1 0 "[ ]" 1
51 1 3 DG H1 1 7 DG H1 4.500 3.000 6.000 6.054 6.054 6.054 0.054 1 0 "[ ]" 1
52 1 3 DG H1' 1 3 DG H2'' 2.250 . 2.930 2.226 2.226 2.226 . 0 0 "[ ]" 1
53 1 3 DG H1' 1 3 DG H21 4.500 3.000 6.000 5.647 5.647 5.647 . 0 0 "[ ]" 1
54 1 3 DG H1' 1 3 DG H3' 3.060 2.140 3.980 3.484 3.484 3.484 . 0 0 "[ ]" 1
55 1 3 DG H1' 1 3 DG H4' 2.830 . 3.680 3.147 3.147 3.147 . 0 0 "[ ]" 1
56 1 3 DG H1' 1 3 DG H8 3.280 2.300 4.260 3.983 3.983 3.983 . 0 0 "[ ]" 1
57 1 3 DG H1' 1 4 DG H8 2.810 . 3.650 2.402 2.402 2.402 . 0 0 "[ ]" 1
58 1 3 DG H1' 1 5 DT M7 4.950 3.470 6.430 2.658 2.658 2.658 0.812 1 1 [+] 1
59 1 3 DG H2' 1 3 DG H3' 2.210 . 2.870 2.543 2.543 2.543 . 0 0 "[ ]" 1
60 1 3 DG H2' 1 3 DG H4' 2.920 2.040 3.800 3.587 3.587 3.587 . 0 0 "[ ]" 1
61 1 3 DG H2'' 1 3 DG H3' 2.390 . 3.110 2.578 2.578 2.578 . 0 0 "[ ]" 1
62 1 3 DG H2'' 1 3 DG H4' 3.190 2.230 4.150 3.894 3.894 3.894 . 0 0 "[ ]" 1
63 1 3 DG H21 1 4 DG H1' 4.500 3.000 6.000 4.312 4.312 4.312 . 0 0 "[ ]" 1
64 1 3 DG H21 1 6 DG H8 3.500 . 5.000 2.788 2.788 2.788 . 0 0 "[ ]" 1
65 1 3 DG H21 1 6 DG N7 1.990 . 2.090 1.923 1.923 1.923 . 0 0 "[ ]" 1
66 1 3 DG H4' 1 3 DG H8 4.150 2.900 5.400 5.368 5.368 5.368 . 0 0 "[ ]" 1
67 1 3 DG H4' 1 5 DT M7 4.690 3.280 6.100 3.677 3.677 3.677 . 0 0 "[ ]" 1
68 1 3 DG H8 2 6 DG H1 3.500 3.000 5.000 5.114 5.114 5.114 0.114 1 0 "[ ]" 1
69 1 3 DG H8 2 6 DG H21 3.500 . 5.000 3.017 3.017 3.017 . 0 0 "[ ]" 1
70 1 3 DG H8 2 7 DG H1 4.500 3.000 6.000 5.838 5.838 5.838 . 0 0 "[ ]" 1
71 1 3 DG N1 1 6 DG O6 2.950 2.850 3.050 2.855 2.855 2.855 . 0 0 "[ ]" 1
72 1 3 DG N2 1 6 DG N7 2.900 2.800 3.000 2.898 2.898 2.898 . 0 0 "[ ]" 1
73 1 3 DG N7 2 6 DG H21 1.990 . 2.090 1.825 1.825 1.825 0.065 1 0 "[ ]" 1
74 1 3 DG N7 2 6 DG N2 2.900 2.800 3.000 2.798 2.798 2.798 0.002 1 0 "[ ]" 1
75 1 3 DG O6 2 6 DG H1 1.950 . 2.050 1.835 1.835 1.835 0.015 1 0 "[ ]" 1
76 1 3 DG O6 2 6 DG N1 2.950 2.850 3.050 2.841 2.841 2.841 0.009 1 0 "[ ]" 1
77 1 4 DG H1 1 6 DG H8 4.500 3.000 6.000 4.945 4.945 4.945 . 0 0 "[ ]" 1
78 1 4 DG H1 1 7 DG H1 4.500 3.000 6.000 4.261 4.261 4.261 . 0 0 "[ ]" 1
79 1 4 DG H1 1 7 DG H8 3.500 . 5.000 5.028 5.028 5.028 0.028 1 0 "[ ]" 1
80 1 4 DG H1 1 7 DG O6 1.950 . 2.050 1.819 1.819 1.819 0.031 1 0 "[ ]" 1
81 1 4 DG H1 1 8 DA H2 3.500 . 5.000 7.299 7.299 7.299 2.299 1 1 [+] 1
82 1 4 DG H1 1 8 DA H8 5.000 3.500 6.500 6.786 6.786 6.786 0.286 1 0 "[ ]" 1
83 1 4 DG H1 2 7 DG H22 4.500 3.000 6.000 6.067 6.067 6.067 0.067 1 0 "[ ]" 1
84 1 4 DG H1' 1 4 DG H3' 3.100 2.170 4.030 3.671 3.671 3.671 . 0 0 "[ ]" 1
85 1 4 DG H1' 1 4 DG H4' 2.580 . 3.360 3.365 3.365 3.365 0.005 1 0 "[ ]" 1
86 1 4 DG H1' 1 4 DG H8 3.310 2.320 4.300 3.913 3.913 3.913 . 0 0 "[ ]" 1
87 1 4 DG H1' 1 5 DT H2'' 3.290 2.300 4.280 2.737 2.737 2.737 . 0 0 "[ ]" 1
88 1 4 DG H1' 1 5 DT H3' 3.290 2.300 4.280 3.763 3.763 3.763 . 0 0 "[ ]" 1
89 1 4 DG Q2' 1 4 DG H3' 2.330 . 3.030 2.277 2.277 2.277 . 0 0 "[ ]" 1
90 1 4 DG H21 1 7 DG N7 1.990 . 2.090 2.006 2.006 2.006 . 0 0 "[ ]" 1
91 1 4 DG H4' 1 5 DT M7 4.520 3.160 5.880 3.134 3.134 3.134 0.026 1 0 "[ ]" 1
92 1 4 DG H8 2 7 DG H1 4.500 3.000 6.000 6.034 6.034 6.034 0.034 1 0 "[ ]" 1
93 1 4 DG H8 2 7 DG H21 4.500 3.000 6.000 3.861 3.861 3.861 . 0 0 "[ ]" 1
94 1 4 DG N1 1 7 DG O6 2.950 2.850 3.050 2.777 2.777 2.777 0.073 1 0 "[ ]" 1
95 1 4 DG N2 1 7 DG N7 2.900 2.800 3.000 3.017 3.017 3.017 0.017 1 0 "[ ]" 1
96 1 4 DG N7 2 7 DG H21 1.990 . 2.090 2.036 2.036 2.036 . 0 0 "[ ]" 1
97 1 4 DG N7 2 7 DG N2 2.900 2.800 3.000 2.785 2.785 2.785 0.015 1 0 "[ ]" 1
98 1 4 DG O6 2 7 DG H1 1.950 . 2.050 1.787 1.787 1.787 0.063 1 0 "[ ]" 1
99 1 4 DG O6 2 7 DG N1 2.950 2.850 3.050 2.757 2.757 2.757 0.093 1 0 "[ ]" 1
100 1 5 DT H1' 1 5 DT H2' 2.470 . 3.210 2.864 2.864 2.864 . 0 0 "[ ]" 1
101 1 5 DT H1' 1 5 DT H2'' 2.260 . 2.940 2.377 2.377 2.377 . 0 0 "[ ]" 1
102 1 5 DT H1' 1 5 DT H3' 3.280 2.300 4.260 3.632 3.632 3.632 . 0 0 "[ ]" 1
103 1 5 DT H1' 1 5 DT H4' 2.840 . 3.690 2.983 2.983 2.983 . 0 0 "[ ]" 1
104 1 5 DT H1' 1 5 DT H6 2.160 . 2.810 2.826 2.826 2.826 0.016 1 0 "[ ]" 1
105 1 5 DT H1' 1 5 DT M7 4.110 2.880 5.340 4.488 4.488 4.488 . 0 0 "[ ]" 1
106 1 5 DT H1' 1 6 DG H8 4.280 3.000 5.560 4.692 4.692 4.692 . 0 0 "[ ]" 1
107 1 5 DT H2' 1 5 DT H3' 2.300 . 2.990 2.665 2.665 2.665 . 0 0 "[ ]" 1
108 1 5 DT H2'' 1 5 DT H3' 2.450 . 3.190 2.564 2.564 2.564 . 0 0 "[ ]" 1
109 1 5 DT H2'' 1 5 DT M7 5.500 3.850 7.150 3.964 3.964 3.964 . 0 0 "[ ]" 1
110 1 5 DT H3' 1 5 DT H4' 2.520 . 3.280 2.888 2.888 2.888 . 0 0 "[ ]" 1
111 1 5 DT H3' 1 5 DT H6 3.860 2.700 5.020 4.484 4.484 4.484 . 0 0 "[ ]" 1
112 1 5 DT H3' 1 6 DG H8 3.600 2.520 4.680 4.708 4.708 4.708 0.028 1 0 "[ ]" 1
113 1 5 DT H6 1 5 DT M7 2.750 . 3.570 2.366 2.366 2.366 . 0 0 "[ ]" 1
114 1 6 DG H1 1 7 DG H1 4.500 3.000 6.000 3.490 3.490 3.490 . 0 0 "[ ]" 1
115 1 6 DG H1 2 2 DC H41 3.500 . 5.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
116 1 6 DG H1 2 2 DC H42 3.500 . 5.000 3.443 3.443 3.443 . 0 0 "[ ]" 1
117 1 6 DG H1 2 2 DC H5 4.500 3.000 6.000 4.005 4.005 4.005 . 0 0 "[ ]" 1
118 1 6 DG H1 2 2 DC H6 4.500 3.000 6.000 5.428 5.428 5.428 . 0 0 "[ ]" 1
119 1 6 DG H1 2 3 DG H8 3.500 3.000 5.000 5.113 5.113 5.113 0.113 1 0 "[ ]" 1
120 1 6 DG H1 2 3 DG O6 1.950 . 2.050 1.833 1.833 1.833 0.017 1 0 "[ ]" 1
121 1 6 DG H1 3 1 DG H1 4.500 3.000 6.000 5.883 5.883 5.883 . 0 0 "[ ]" 1
122 1 6 DG H1' 1 6 DG H2' 2.460 . 3.200 3.077 3.077 3.077 . 0 0 "[ ]" 1
123 1 6 DG H1' 1 6 DG H2'' 2.200 . 2.860 2.587 2.587 2.587 . 0 0 "[ ]" 1
124 1 6 DG H1' 1 6 DG H3' 3.240 2.270 4.210 3.637 3.637 3.637 . 0 0 "[ ]" 1
125 1 6 DG H1' 1 6 DG H4' 2.870 2.010 3.730 2.899 2.899 2.899 . 0 0 "[ ]" 1
126 1 6 DG H1' 1 6 DG H8 3.110 2.180 4.040 3.746 3.746 3.746 . 0 0 "[ ]" 1
127 1 6 DG H2' 1 6 DG H4' 3.100 2.170 4.030 3.597 3.597 3.597 . 0 0 "[ ]" 1
128 1 6 DG H2' 1 6 DG H8 2.780 . 3.610 2.251 2.251 2.251 . 0 0 "[ ]" 1
129 1 6 DG H21 1 7 DG H1 4.500 3.000 6.000 4.214 4.214 4.214 . 0 0 "[ ]" 1
130 1 6 DG H21 1 7 DG H1' 4.500 3.000 6.000 5.279 5.279 5.279 . 0 0 "[ ]" 1
131 1 6 DG H21 1 7 DG H8 4.500 3.000 6.000 6.047 6.047 6.047 0.047 1 0 "[ ]" 1
132 1 6 DG H21 2 2 DC H5 4.500 3.000 6.000 3.499 3.499 3.499 . 0 0 "[ ]" 1
133 1 6 DG H21 2 2 DC H6 3.500 . 5.000 3.961 3.961 3.961 . 0 0 "[ ]" 1
134 1 6 DG H21 2 3 DG H8 3.500 . 5.000 3.015 3.015 3.015 . 0 0 "[ ]" 1
135 1 6 DG H21 2 3 DG N7 1.990 . 2.090 1.817 1.817 1.817 0.073 1 0 "[ ]" 1
136 1 6 DG H4' 1 6 DG H8 3.470 2.430 4.510 4.610 4.610 4.610 0.100 1 0 "[ ]" 1
137 1 6 DG N1 2 3 DG O6 2.950 2.850 3.050 2.840 2.840 2.840 0.010 1 0 "[ ]" 1
138 1 6 DG N2 2 3 DG N7 2.900 2.800 3.000 2.794 2.794 2.794 0.006 1 0 "[ ]" 1
139 1 7 DG H1 1 7 DG H22 3.500 . 5.000 3.430 3.430 3.430 . 0 0 "[ ]" 1
140 1 7 DG H1 1 8 DA H1' 4.500 3.000 6.000 5.148 5.148 5.148 . 0 0 "[ ]" 1
141 1 7 DG H1 1 8 DA H2 3.500 . 5.000 4.247 4.247 4.247 . 0 0 "[ ]" 1
142 1 7 DG H1 2 3 DG H8 4.500 3.000 6.000 5.853 5.853 5.853 . 0 0 "[ ]" 1
143 1 7 DG H1 2 4 DG H8 4.500 3.000 6.000 6.044 6.044 6.044 0.044 1 0 "[ ]" 1
144 1 7 DG H1 2 4 DG O6 1.950 . 2.050 1.791 1.791 1.791 0.059 1 0 "[ ]" 1
145 1 7 DG H1' 1 7 DG H2' 2.430 . 3.160 2.867 2.867 2.867 . 0 0 "[ ]" 1
146 1 7 DG H1' 1 7 DG H2'' 2.160 . 2.810 2.335 2.335 2.335 . 0 0 "[ ]" 1
147 1 7 DG H1' 1 7 DG H3' 3.260 2.280 4.240 3.536 3.536 3.536 . 0 0 "[ ]" 1
148 1 7 DG H1' 1 7 DG H4' 2.640 . 3.430 3.102 3.102 3.102 . 0 0 "[ ]" 1
149 1 7 DG H1' 1 9 DT M7 4.530 3.170 5.890 4.541 4.541 4.541 . 0 0 "[ ]" 1
150 1 7 DG H2' 1 9 DT M7 3.380 2.370 4.390 3.378 3.378 3.378 . 0 0 "[ ]" 1
151 1 7 DG H2'' 1 7 DG H3' 2.530 . 3.290 2.699 2.699 2.699 . 0 0 "[ ]" 1
152 1 7 DG H2'' 1 9 DT H6 3.000 . 4.500 2.866 2.866 2.866 . 0 0 "[ ]" 1
153 1 7 DG H2'' 1 9 DT M7 3.510 2.460 4.560 2.554 2.554 2.554 . 0 0 "[ ]" 1
154 1 7 DG H21 2 4 DG H8 4.500 3.000 6.000 3.848 3.848 3.848 . 0 0 "[ ]" 1
155 1 7 DG H21 2 4 DG N7 1.990 . 2.090 2.031 2.031 2.031 . 0 0 "[ ]" 1
156 1 7 DG H22 2 4 DG H1 4.500 3.000 6.000 6.063 6.063 6.063 0.063 1 0 "[ ]" 1
157 1 7 DG H3' 1 7 DG H4' 2.690 . 3.500 2.713 2.713 2.713 . 0 0 "[ ]" 1
158 1 7 DG H3' 1 9 DT M7 3.430 2.400 4.460 3.167 3.167 3.167 . 0 0 "[ ]" 1
159 1 7 DG N1 2 4 DG O6 2.950 2.850 3.050 2.754 2.754 2.754 0.096 1 0 "[ ]" 1
160 1 7 DG N2 2 4 DG N7 2.900 2.800 3.000 2.781 2.781 2.781 0.019 1 0 "[ ]" 1
161 1 8 DA H1' 1 8 DA H2'' 2.250 . 2.930 2.443 2.443 2.443 . 0 0 "[ ]" 1
162 1 8 DA H1' 1 8 DA H3' 3.180 2.230 4.130 3.563 3.563 3.563 . 0 0 "[ ]" 1
163 1 8 DA H1' 1 8 DA H4' 2.790 . 3.630 3.460 3.460 3.460 . 0 0 "[ ]" 1
164 1 8 DA H1' 1 8 DA H8 3.280 2.300 4.260 3.924 3.924 3.924 . 0 0 "[ ]" 1
165 1 8 DA H2 2 8 DA N1 3.230 3.030 3.330 5.153 5.153 5.153 1.823 1 1 [+] 1
166 1 8 DA H2' 1 8 DA H4' 2.980 2.090 3.870 3.628 3.628 3.628 . 0 0 "[ ]" 1
167 1 8 DA H2'' 1 8 DA H4' 2.820 . 3.660 2.297 2.297 2.297 . 0 0 "[ ]" 1
168 1 8 DA H3' 1 8 DA H8 2.670 . 3.470 2.233 2.233 2.233 . 0 0 "[ ]" 1
169 1 8 DA H8 1 9 DT M7 4.690 3.280 6.100 5.086 5.086 5.086 . 0 0 "[ ]" 1
170 1 8 DA N1 2 8 DA H2 3.230 3.030 3.330 5.153 5.153 5.153 1.823 1 1 [+] 1
171 1 8 DA N1 2 8 DA N1 3.470 3.270 3.570 3.632 3.632 3.632 0.062 1 0 "[ ]" 1
172 1 9 DT H1' 1 9 DT H2' 2.510 . 3.260 2.358 2.358 2.358 . 0 0 "[ ]" 1
173 1 9 DT H1' 1 9 DT H2'' 2.150 . 2.800 2.411 2.411 2.411 . 0 0 "[ ]" 1
174 1 9 DT H1' 1 9 DT H3' 3.330 2.330 4.330 3.627 3.627 3.627 . 0 0 "[ ]" 1
175 1 9 DT H1' 1 9 DT H4' 2.640 . 3.430 3.355 3.355 3.355 . 0 0 "[ ]" 1
176 1 9 DT H1' 1 9 DT H6 3.080 2.160 4.000 3.412 3.412 3.412 . 0 0 "[ ]" 1
177 1 9 DT H2' 1 9 DT H3' 2.320 . 3.020 2.481 2.481 2.481 . 0 0 "[ ]" 1
178 1 9 DT H2' 1 9 DT H4' 3.250 2.280 4.220 3.667 3.667 3.667 . 0 0 "[ ]" 1
179 1 9 DT H2' 1 9 DT H6 2.360 . 3.360 3.460 3.460 3.460 0.100 1 0 "[ ]" 1
180 1 9 DT H2'' 1 9 DT H3' 2.580 . 3.350 3.087 3.087 3.087 . 0 0 "[ ]" 1
181 1 9 DT H2'' 1 9 DT H4' 2.830 . 3.680 2.456 2.456 2.456 . 0 0 "[ ]" 1
182 1 9 DT H2'' 1 9 DT H6 2.950 2.070 4.450 4.221 4.221 4.221 . 0 0 "[ ]" 1
183 1 9 DT H3' 1 9 DT H6 2.640 . 3.430 2.115 2.115 2.115 . 0 0 "[ ]" 1
184 1 9 DT H3' 1 9 DT M7 4.540 3.180 5.900 3.575 3.575 3.575 . 0 0 "[ ]" 1
185 1 9 DT H4' 1 9 DT H6 3.640 2.550 4.730 3.789 3.789 3.789 . 0 0 "[ ]" 1
186 1 9 DT H6 1 9 DT M7 2.750 . 3.580 2.329 2.329 2.329 . 0 0 "[ ]" 1
187 2 1 DG H1 4 2 DC N3 1.990 . 2.090 1.894 1.894 1.894 . 0 0 "[ ]" 1
188 2 1 DG H1 4 6 DG H1 4.500 3.000 6.000 5.882 5.882 5.882 . 0 0 "[ ]" 1
189 2 1 DG H21 4 2 DC O2 1.950 . 2.050 1.855 1.855 1.855 . 0 0 "[ ]" 1
190 2 1 DG N1 4 2 DC N3 2.900 2.800 3.000 2.892 2.892 2.892 . 0 0 "[ ]" 1
191 2 1 DG N2 4 2 DC O2 2.950 2.850 3.050 2.846 2.846 2.846 0.004 1 0 "[ ]" 1
192 2 1 DG N7 3 2 DC H42 2.200 . 2.400 1.882 1.882 1.882 0.118 1 0 "[ ]" 1
193 2 1 DG N7 3 2 DC N4 3.000 2.800 3.200 2.876 2.876 2.876 . 0 0 "[ ]" 1
194 2 1 DG O6 3 2 DC H42 2.200 . 2.400 2.221 2.221 2.221 . 0 0 "[ ]" 1
195 2 1 DG O6 3 2 DC N4 2.700 2.500 2.900 2.515 2.515 2.515 . 0 0 "[ ]" 1
196 2 1 DG O6 4 2 DC H41 1.950 . 2.050 1.814 1.814 1.814 0.036 1 0 "[ ]" 1
197 2 1 DG O6 4 2 DC N4 2.950 2.850 3.050 2.800 2.800 2.800 0.050 1 0 "[ ]" 1
198 2 2 DC H41 4 1 DG O6 1.950 . 2.050 1.812 1.812 1.812 0.038 1 0 "[ ]" 1
199 2 2 DC H42 3 1 DG N7 2.200 . 2.400 1.901 1.901 1.901 0.099 1 0 "[ ]" 1
200 2 2 DC H42 3 1 DG O6 2.200 . 2.400 2.197 2.197 2.197 . 0 0 "[ ]" 1
201 2 2 DC N3 4 1 DG H1 1.990 . 2.090 1.895 1.895 1.895 . 0 0 "[ ]" 1
202 2 2 DC N3 4 1 DG N1 2.900 2.800 3.000 2.893 2.893 2.893 . 0 0 "[ ]" 1
203 2 2 DC N4 3 1 DG N7 3.000 2.800 3.200 2.891 2.891 2.891 . 0 0 "[ ]" 1
204 2 2 DC N4 3 1 DG O6 2.700 2.500 2.900 2.513 2.513 2.513 . 0 0 "[ ]" 1
205 2 2 DC N4 4 1 DG O6 2.950 2.850 3.050 2.800 2.800 2.800 0.050 1 0 "[ ]" 1
206 2 2 DC O2 4 1 DG H21 1.950 . 2.050 1.856 1.856 1.856 . 0 0 "[ ]" 1
207 2 2 DC O2 4 1 DG N2 2.950 2.850 3.050 2.847 2.847 2.847 0.003 1 0 "[ ]" 1
208 2 3 DG H1 2 6 DG O6 1.950 . 2.050 2.069 2.069 2.069 0.019 1 0 "[ ]" 1
209 2 3 DG H21 2 6 DG N7 1.990 . 2.090 1.925 1.925 1.925 . 0 0 "[ ]" 1
210 2 3 DG N1 2 6 DG O6 2.950 2.850 3.050 2.856 2.856 2.856 . 0 0 "[ ]" 1
211 2 3 DG N2 2 6 DG N7 2.900 2.800 3.000 2.899 2.899 2.899 . 0 0 "[ ]" 1
212 2 4 DG H1 2 6 DG H8 4.500 3.000 6.000 4.879 4.879 4.879 . 0 0 "[ ]" 1
213 2 4 DG H1 2 7 DG H8 3.500 . 5.000 5.025 5.025 5.025 0.025 1 0 "[ ]" 1
214 2 4 DG H1 2 7 DG O6 1.950 . 2.050 1.818 1.818 1.818 0.032 1 0 "[ ]" 1
215 2 4 DG H21 2 7 DG N7 1.990 . 2.090 2.007 2.007 2.007 . 0 0 "[ ]" 1
216 2 4 DG N1 2 7 DG O6 2.950 2.850 3.050 2.777 2.777 2.777 0.073 1 0 "[ ]" 1
217 2 4 DG N2 2 7 DG N7 2.900 2.800 3.000 3.016 3.016 3.016 0.016 1 0 "[ ]" 1
218 2 6 DG H1 4 1 DG H1 4.500 3.000 6.000 5.883 5.883 5.883 . 0 0 "[ ]" 1
219 3 2 DC H41 4 6 DG H1 3.500 . 5.000 3.596 3.596 3.596 . 0 0 "[ ]" 1
220 3 2 DC H42 4 6 DG H1 3.500 . 5.000 3.435 3.435 3.435 . 0 0 "[ ]" 1
221 3 2 DC H5 4 6 DG H1 4.500 3.000 6.000 4.004 4.004 4.004 . 0 0 "[ ]" 1
222 3 2 DC H5 4 6 DG H21 4.500 3.000 6.000 3.471 3.471 3.471 . 0 0 "[ ]" 1
223 3 2 DC H6 4 6 DG H1 4.500 3.000 6.000 5.429 5.429 5.429 . 0 0 "[ ]" 1
224 3 2 DC H6 4 6 DG H21 3.500 . 5.000 3.937 3.937 3.937 . 0 0 "[ ]" 1
225 3 3 DG H1 3 6 DG O6 1.950 . 2.050 2.069 2.069 2.069 0.019 1 0 "[ ]" 1
226 3 3 DG H21 3 6 DG N7 1.990 . 2.090 1.924 1.924 1.924 . 0 0 "[ ]" 1
227 3 3 DG H8 4 6 DG H1 3.500 3.000 5.000 5.115 5.115 5.115 0.115 1 0 "[ ]" 1
228 3 3 DG H8 4 6 DG H21 3.500 . 5.000 3.018 3.018 3.018 . 0 0 "[ ]" 1
229 3 3 DG H8 4 7 DG H1 4.500 3.000 6.000 5.844 5.844 5.844 . 0 0 "[ ]" 1
230 3 3 DG N1 3 6 DG O6 2.950 2.850 3.050 2.855 2.855 2.855 . 0 0 "[ ]" 1
231 3 3 DG N2 3 6 DG N7 2.900 2.800 3.000 2.898 2.898 2.898 . 0 0 "[ ]" 1
232 3 3 DG N7 4 6 DG H21 1.990 . 2.090 1.822 1.822 1.822 0.068 1 0 "[ ]" 1
233 3 3 DG N7 4 6 DG N2 2.900 2.800 3.000 2.793 2.793 2.793 0.007 1 0 "[ ]" 1
234 3 3 DG O6 4 6 DG H1 1.950 . 2.050 1.831 1.831 1.831 0.019 1 0 "[ ]" 1
235 3 3 DG O6 4 6 DG N1 2.950 2.850 3.050 2.838 2.838 2.838 0.012 1 0 "[ ]" 1
236 3 4 DG H1 3 6 DG H8 4.500 3.000 6.000 4.878 4.878 4.878 . 0 0 "[ ]" 1
237 3 4 DG H1 3 7 DG H8 3.500 . 5.000 5.023 5.023 5.023 0.023 1 0 "[ ]" 1
238 3 4 DG H1 3 7 DG O6 1.950 . 2.050 1.819 1.819 1.819 0.031 1 0 "[ ]" 1
239 3 4 DG H1 4 7 DG H22 4.500 3.000 6.000 6.062 6.062 6.062 0.062 1 0 "[ ]" 1
240 3 4 DG H21 3 7 DG N7 1.990 . 2.090 2.006 2.006 2.006 . 0 0 "[ ]" 1
241 3 4 DG H8 4 7 DG H1 4.500 3.000 6.000 6.034 6.034 6.034 0.034 1 0 "[ ]" 1
242 3 4 DG H8 4 7 DG H21 4.500 3.000 6.000 3.857 3.857 3.857 . 0 0 "[ ]" 1
243 3 4 DG N1 3 7 DG O6 2.950 2.850 3.050 2.778 2.778 2.778 0.072 1 0 "[ ]" 1
244 3 4 DG N2 3 7 DG N7 2.900 2.800 3.000 3.016 3.016 3.016 0.016 1 0 "[ ]" 1
245 3 4 DG N7 4 7 DG H21 1.990 . 2.090 2.032 2.032 2.032 . 0 0 "[ ]" 1
246 3 4 DG N7 4 7 DG N2 2.900 2.800 3.000 2.781 2.781 2.781 0.019 1 0 "[ ]" 1
247 3 4 DG O6 4 7 DG H1 1.950 . 2.050 1.783 1.783 1.783 0.067 1 0 "[ ]" 1
248 3 4 DG O6 4 7 DG N1 2.950 2.850 3.050 2.753 2.753 2.753 0.097 1 0 "[ ]" 1
249 3 6 DG H1 4 2 DC H41 3.500 . 5.000 3.596 3.596 3.596 . 0 0 "[ ]" 1
250 3 6 DG H1 4 2 DC H42 3.500 . 5.000 3.436 3.436 3.436 . 0 0 "[ ]" 1
251 3 6 DG H1 4 2 DC H5 4.500 3.000 6.000 4.004 4.004 4.004 . 0 0 "[ ]" 1
252 3 6 DG H1 4 2 DC H6 4.500 3.000 6.000 5.429 5.429 5.429 . 0 0 "[ ]" 1
253 3 6 DG H1 4 3 DG H8 3.500 3.000 5.000 5.115 5.115 5.115 0.115 1 0 "[ ]" 1
254 3 6 DG H1 4 3 DG O6 1.950 . 2.050 1.830 1.830 1.830 0.020 1 0 "[ ]" 1
255 3 6 DG H21 4 2 DC H5 4.500 3.000 6.000 3.469 3.469 3.469 . 0 0 "[ ]" 1
256 3 6 DG H21 4 2 DC H6 3.500 . 5.000 3.936 3.936 3.936 . 0 0 "[ ]" 1
257 3 6 DG H21 4 3 DG H8 3.500 . 5.000 3.019 3.019 3.019 . 0 0 "[ ]" 1
258 3 6 DG H21 4 3 DG N7 1.990 . 2.090 1.821 1.821 1.821 0.069 1 0 "[ ]" 1
259 3 6 DG N1 4 3 DG O6 2.950 2.850 3.050 2.837 2.837 2.837 0.013 1 0 "[ ]" 1
260 3 6 DG N2 4 3 DG N7 2.900 2.800 3.000 2.793 2.793 2.793 0.007 1 0 "[ ]" 1
261 3 7 DG H1 4 3 DG H8 4.500 3.000 6.000 5.843 5.843 5.843 . 0 0 "[ ]" 1
262 3 7 DG H1 4 4 DG H8 4.500 3.000 6.000 6.034 6.034 6.034 0.034 1 0 "[ ]" 1
263 3 7 DG H1 4 4 DG O6 1.950 . 2.050 1.784 1.784 1.784 0.066 1 0 "[ ]" 1
264 3 7 DG H21 4 4 DG H8 4.500 3.000 6.000 3.858 3.858 3.858 . 0 0 "[ ]" 1
265 3 7 DG H21 4 4 DG N7 1.990 . 2.090 2.032 2.032 2.032 . 0 0 "[ ]" 1
266 3 7 DG H22 4 4 DG H1 4.500 3.000 6.000 6.061 6.061 6.061 0.061 1 0 "[ ]" 1
267 3 7 DG N1 4 4 DG O6 2.950 2.850 3.050 2.753 2.753 2.753 0.097 1 0 "[ ]" 1
268 3 7 DG N2 4 4 DG N7 2.900 2.800 3.000 2.781 2.781 2.781 0.019 1 0 "[ ]" 1
269 3 8 DA N1 4 8 DA H2 3.230 3.030 3.330 5.152 5.152 5.152 1.822 1 1 [+] 1
270 3 8 DA N1 4 8 DA N1 3.470 3.270 3.570 3.628 3.628 3.628 0.058 1 0 "[ ]" 1
271 4 3 DG H1 4 6 DG O6 1.950 . 2.050 2.069 2.069 2.069 0.019 1 0 "[ ]" 1
272 4 3 DG H21 4 6 DG N7 1.990 . 2.090 1.924 1.924 1.924 . 0 0 "[ ]" 1
273 4 3 DG N1 4 6 DG O6 2.950 2.850 3.050 2.855 2.855 2.855 . 0 0 "[ ]" 1
274 4 3 DG N2 4 6 DG N7 2.900 2.800 3.000 2.899 2.899 2.899 . 0 0 "[ ]" 1
275 4 4 DG H1 4 6 DG H8 4.500 3.000 6.000 4.877 4.877 4.877 . 0 0 "[ ]" 1
276 4 4 DG H1 4 7 DG H8 3.500 . 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
277 4 4 DG H1 4 7 DG O6 1.950 . 2.050 1.818 1.818 1.818 0.032 1 0 "[ ]" 1
278 4 4 DG H21 4 7 DG N7 1.990 . 2.090 2.007 2.007 2.007 . 0 0 "[ ]" 1
279 4 4 DG N1 4 7 DG O6 2.950 2.850 3.050 2.777 2.777 2.777 0.073 1 0 "[ ]" 1
280 4 4 DG N2 4 7 DG N7 2.900 2.800 3.000 3.017 3.017 3.017 0.017 1 0 "[ ]" 1
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