NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396650 |
1slo   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1slo
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 168
_Distance_constraint_stats_list.Viol_count 53
_Distance_constraint_stats_list.Viol_total 11.485
_Distance_constraint_stats_list.Viol_max 0.615
_Distance_constraint_stats_list.Viol_rms 0.1369
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0684
_Distance_constraint_stats_list.Viol_average_violations_only 0.2167
_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 U 0.644 0.278 1 0 "[ ]"
1 2 U 0.983 0.288 1 0 "[ ]"
1 3 A 1.145 0.288 1 0 "[ ]"
1 4 C 1.525 0.436 1 0 "[ ]"
1 5 C 0.937 0.514 1 1 [+]
1 6 C 1.025 0.514 1 1 [+]
1 7 A 0.789 0.511 1 1 [+]
1 8 A 0.956 0.409 1 0 "[ ]"
1 9 G 1.170 0.493 1 0 "[ ]"
1 10 U 0.000 0.000 . 0 "[ ]"
1 11 U 0.051 0.028 1 0 "[ ]"
1 12 U 1.311 0.615 1 1 [+]
1 13 G 1.104 0.615 1 1 [+]
1 14 A 1.117 0.391 1 0 "[ ]"
1 15 G 1.041 0.301 1 0 "[ ]"
1 16 G 1.275 0.301 1 0 "[ ]"
1 17 U 1.743 0.392 1 0 "[ ]"
1 18 A 2.100 0.543 1 1 [+]
1 19 A 1.152 0.543 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 U H1' 1 1 U H6 3.080 2.620 3.540 3.681 3.681 3.681 0.141 1 0 "[ ]" 1
2 1 1 U H1' 1 1 U H2' 2.570 2.180 2.960 2.710 2.710 2.710 . 0 0 "[ ]" 1
3 1 1 U H6 1 2 U H5 5.350 4.550 6.150 4.511 4.511 4.511 0.039 1 0 "[ ]" 1
4 1 1 U H1' 1 2 U H6 3.700 3.150 4.250 4.528 4.528 4.528 0.278 1 0 "[ ]" 1
5 1 1 U H5 1 2 U H5 3.760 3.200 4.320 4.506 4.506 4.506 0.186 1 0 "[ ]" 1
6 1 2 U H3' 1 2 U H6 2.620 2.230 3.010 2.446 2.446 2.446 . 0 0 "[ ]" 1
7 1 2 U H5' 1 2 U H6 3.430 2.920 5.740 3.633 3.633 3.633 . 0 0 "[ ]" 1
8 1 2 U H3' 1 2 U H5 3.640 3.090 4.190 4.312 4.312 4.312 0.122 1 0 "[ ]" 1
9 1 2 U H1' 1 2 U H3' 3.160 2.690 3.630 3.701 3.701 3.701 0.071 1 0 "[ ]" 1
10 1 2 U H1' 1 2 U H5' 3.590 3.050 5.930 4.727 4.727 4.727 . 0 0 "[ ]" 1
11 1 2 U H6 1 3 A H8 4.140 3.520 4.760 4.588 4.588 4.588 . 0 0 "[ ]" 1
12 1 2 U H1' 1 3 A H8 3.670 3.120 4.220 4.508 4.508 4.508 0.288 1 0 "[ ]" 1
13 1 2 U H1' 1 3 A H1' 4.610 3.920 5.300 4.913 4.913 4.913 . 0 0 "[ ]" 1
14 1 2 U H3' 1 3 A H8 3.000 2.550 3.450 2.876 2.876 2.876 . 0 0 "[ ]" 1
15 1 3 A H1' 1 3 A H8 3.710 3.150 4.270 3.851 3.851 3.851 . 0 0 "[ ]" 1
16 1 3 A H3' 1 3 A H8 2.760 2.350 3.170 2.859 2.859 2.859 . 0 0 "[ ]" 1
17 1 3 A H2' 1 3 A H8 3.230 2.750 3.710 3.935 3.935 3.935 0.225 1 0 "[ ]" 1
18 1 3 A H1' 1 3 A H2 4.510 3.830 5.190 4.555 4.555 4.555 . 0 0 "[ ]" 1
19 1 3 A H1' 1 3 A H3' 3.370 2.860 3.880 3.761 3.761 3.761 . 0 0 "[ ]" 1
20 1 3 A H1' 1 3 A H5' 4.010 3.410 6.410 4.769 4.769 4.769 . 0 0 "[ ]" 1
21 1 3 A H1' 1 3 A H4' 3.080 2.620 3.540 3.514 3.514 3.514 . 0 0 "[ ]" 1
22 1 3 A H1' 1 3 A H2' 2.630 2.240 3.020 2.642 2.642 2.642 . 0 0 "[ ]" 1
23 1 3 A H8 1 4 C H6 4.420 3.760 5.080 4.897 4.897 4.897 . 0 0 "[ ]" 1
24 1 3 A H8 1 4 C H5 4.050 3.440 4.660 4.117 4.117 4.117 . 0 0 "[ ]" 1
25 1 3 A H2 1 4 C H6 5.330 3.730 6.930 5.226 5.226 5.226 . 0 0 "[ ]" 1
26 1 3 A H2 1 4 C H1' 3.350 2.850 3.850 3.257 3.257 3.257 . 0 0 "[ ]" 1
27 1 3 A H1' 1 4 C H6 3.780 3.210 4.350 4.536 4.536 4.536 0.186 1 0 "[ ]" 1
28 1 3 A H1' 1 4 C H1' 4.510 3.830 5.190 5.204 5.204 5.204 0.014 1 0 "[ ]" 1
29 1 3 A H1' 1 4 C H5 4.630 3.940 5.320 5.573 5.573 5.573 0.253 1 0 "[ ]" 1
30 1 3 A H3' 1 4 C H6 3.060 2.600 3.520 3.069 3.069 3.069 . 0 0 "[ ]" 1
31 1 3 A H3' 1 4 C H5 3.400 2.890 3.910 3.355 3.355 3.355 . 0 0 "[ ]" 1
32 1 3 A H2' 1 4 C H6 2.480 2.110 2.850 1.931 1.931 1.931 0.179 1 0 "[ ]" 1
33 1 3 A H2' 1 4 C H1' 3.450 2.930 3.970 3.920 3.920 3.920 . 0 0 "[ ]" 1
34 1 3 A H2' 1 4 C H5 3.270 2.780 3.760 3.487 3.487 3.487 . 0 0 "[ ]" 1
35 1 4 C H1' 1 4 C H6 3.560 3.030 4.090 3.680 3.680 3.680 . 0 0 "[ ]" 1
36 1 4 C H3' 1 4 C H6 2.630 2.240 3.020 2.214 2.214 2.214 0.026 1 0 "[ ]" 1
37 1 4 C H2' 1 4 C H6 3.220 2.740 3.700 3.707 3.707 3.707 0.007 1 0 "[ ]" 1
38 1 4 C H5' 1 4 C H6 3.050 2.590 5.310 3.575 3.575 3.575 . 0 0 "[ ]" 1
39 1 4 C H1' 1 4 C H5' 3.790 3.220 6.160 4.770 4.770 4.770 . 0 0 "[ ]" 1
40 1 4 C H1' 1 4 C H4' 3.180 2.700 3.660 3.379 3.379 3.379 . 0 0 "[ ]" 1
41 1 4 C H1' 1 4 C H3' 3.200 2.720 3.680 3.669 3.669 3.669 . 0 0 "[ ]" 1
42 1 4 C H1' 1 4 C H2' 2.670 2.270 3.070 2.659 2.659 2.659 . 0 0 "[ ]" 1
43 1 4 C H3' 1 4 C H5 3.520 2.990 4.050 4.035 4.035 4.035 . 0 0 "[ ]" 1
44 1 4 C H2' 1 4 C H5 4.060 3.450 4.670 5.106 5.106 5.106 0.436 1 0 "[ ]" 1
45 1 4 C H1' 1 5 C H6 3.570 3.030 4.110 4.534 4.534 4.534 0.424 1 0 "[ ]" 1
46 1 4 C H5 1 5 C H5 3.450 2.930 3.970 3.918 3.918 3.918 . 0 0 "[ ]" 1
47 1 4 C H3' 1 5 C H5 3.420 2.910 3.930 3.867 3.867 3.867 . 0 0 "[ ]" 1
48 1 4 C H2' 1 5 C H6 2.320 . 2.670 2.012 2.012 2.012 . 0 0 "[ ]" 1
49 1 4 C H2' 1 5 C H5 3.180 2.700 3.660 3.592 3.592 3.592 . 0 0 "[ ]" 1
50 1 5 C H1' 1 5 C H6 3.370 2.860 3.880 3.640 3.640 3.640 . 0 0 "[ ]" 1
51 1 5 C H5' 1 5 C H6 3.230 2.750 5.510 3.500 3.500 3.500 . 0 0 "[ ]" 1
52 1 5 C H1' 1 5 C H2' 2.550 2.170 2.930 2.666 2.666 2.666 . 0 0 "[ ]" 1
53 1 5 C H1' 1 5 C H5' 4.700 4.000 7.200 4.752 4.752 4.752 . 0 0 "[ ]" 1
54 1 5 C H6 1 6 C H6 4.180 3.550 4.810 4.414 4.414 4.414 . 0 0 "[ ]" 1
55 1 5 C H1' 1 6 C H5 4.160 3.540 4.780 5.294 5.294 5.294 0.514 1 1 [+] 1
56 1 5 C H5 1 6 C H5 3.500 2.970 4.030 3.648 3.648 3.648 . 0 0 "[ ]" 1
57 1 6 C H1' 1 6 C H5' 3.060 2.600 5.320 4.620 4.620 4.620 . 0 0 "[ ]" 1
58 1 6 C H1' 1 6 C H2' 2.610 2.220 3.000 2.728 2.728 2.728 . 0 0 "[ ]" 1
59 1 6 C H5 1 7 A H8 4.820 4.100 5.540 4.445 4.445 4.445 . 0 0 "[ ]" 1
60 1 6 C H1' 1 7 A H8 3.780 3.210 4.350 4.861 4.861 4.861 0.511 1 1 [+] 1
61 1 6 C H2' 1 7 A H1' 3.370 2.860 3.880 3.694 3.694 3.694 . 0 0 "[ ]" 1
62 1 7 A H1' 1 7 A H8 3.430 2.920 3.940 3.896 3.896 3.896 . 0 0 "[ ]" 1
63 1 7 A H5' 1 7 A H8 3.010 2.560 5.260 4.221 4.221 4.221 . 0 0 "[ ]" 1
64 1 7 A H1' 1 7 A H2 4.480 3.810 5.150 4.380 4.380 4.380 . 0 0 "[ ]" 1
65 1 7 A H1' 1 7 A H4' 3.150 2.680 3.620 3.297 3.297 3.297 . 0 0 "[ ]" 1
66 1 7 A H8 1 8 A H8 4.030 3.430 4.630 3.953 3.953 3.953 . 0 0 "[ ]" 1
67 1 7 A H2 1 8 A H1' 3.220 2.740 3.700 3.025 3.025 3.025 . 0 0 "[ ]" 1
68 1 7 A H2 1 8 A H2' 4.440 3.770 5.110 5.331 5.331 5.331 0.221 1 0 "[ ]" 1
69 1 7 A H2 1 8 A H2 5.810 4.940 6.680 4.882 4.882 4.882 0.058 1 0 "[ ]" 1
70 1 7 A H1' 1 8 A H8 4.470 3.800 5.140 4.408 4.408 4.408 . 0 0 "[ ]" 1
71 1 8 A H1' 1 8 A H8 3.610 3.070 4.150 3.730 3.730 3.730 . 0 0 "[ ]" 1
72 1 8 A H3' 1 8 A H8 2.910 2.470 3.350 2.968 2.968 2.968 . 0 0 "[ ]" 1
73 1 8 A H1' 1 8 A H3' 3.420 2.910 3.930 3.657 3.657 3.657 . 0 0 "[ ]" 1
74 1 8 A H2 1 9 G H1' 4.340 3.690 4.990 5.258 5.258 5.258 0.268 1 0 "[ ]" 1
75 1 8 A H2 1 9 G H8 4.740 4.030 5.450 5.859 5.859 5.859 0.409 1 0 "[ ]" 1
76 1 9 G H1' 1 9 G H8 2.730 2.320 3.140 2.442 2.442 2.442 . 0 0 "[ ]" 1
77 1 9 G H2' 1 9 G H8 3.290 2.800 3.780 4.273 4.273 4.273 0.493 1 0 "[ ]" 1
78 1 9 G H1' 1 9 G H4' 3.380 2.870 3.890 3.285 3.285 3.285 . 0 0 "[ ]" 1
79 1 9 G H8 1 10 U H5 4.640 3.940 5.340 4.156 4.156 4.156 . 0 0 "[ ]" 1
80 1 10 U H1' 1 10 U H6 3.310 2.810 3.810 3.729 3.729 3.729 . 0 0 "[ ]" 1
81 1 10 U H3' 1 10 U H6 3.350 2.850 3.600 3.510 3.510 3.510 . 0 0 "[ ]" 1
82 1 10 U H2' 1 10 U H6 2.510 2.130 2.700 2.330 2.330 2.330 . 0 0 "[ ]" 1
83 1 10 U H1' 1 10 U H3' 3.380 2.870 3.890 3.819 3.819 3.819 . 0 0 "[ ]" 1
84 1 10 U H1' 1 10 U H2' 3.030 2.580 3.480 2.989 2.989 2.989 . 0 0 "[ ]" 1
85 1 11 U H1' 1 11 U H6 3.240 2.750 3.730 3.754 3.754 3.754 0.024 1 0 "[ ]" 1
86 1 11 U H2' 1 11 U H6 2.560 2.180 2.940 2.968 2.968 2.968 0.028 1 0 "[ ]" 1
87 1 11 U H5' 1 11 U H6 3.680 3.130 6.030 4.763 4.763 4.763 . 0 0 "[ ]" 1
88 1 11 U H1' 1 11 U H3' 3.570 3.040 4.100 3.791 3.791 3.791 . 0 0 "[ ]" 1
89 1 11 U H1' 1 11 U H4' 3.280 2.790 3.770 2.795 2.795 2.795 . 0 0 "[ ]" 1
90 1 11 U H1' 1 11 U H2' 3.030 2.580 3.480 2.869 2.869 2.869 . 0 0 "[ ]" 1
91 1 11 U H1' 1 11 U H5' 4.010 3.410 6.410 4.429 4.429 4.429 . 0 0 "[ ]" 1
92 1 11 U H1' 1 12 U H6 4.600 3.910 5.290 5.088 5.088 5.088 . 0 0 "[ ]" 1
93 1 11 U H6 1 12 U H5 3.960 3.370 4.550 3.970 3.970 3.970 . 0 0 "[ ]" 1
94 1 12 U H1' 1 12 U H6 3.130 2.660 3.600 3.557 3.557 3.557 . 0 0 "[ ]" 1
95 1 12 U H2' 1 12 U H6 2.730 2.320 3.140 3.708 3.708 3.708 0.568 1 1 [+] 1
96 1 12 U H5' 1 12 U H6 3.240 2.750 5.530 3.431 3.431 3.431 . 0 0 "[ ]" 1
97 1 12 U H3' 1 12 U H6 2.750 2.340 3.160 2.936 2.936 2.936 . 0 0 "[ ]" 1
98 1 12 U H1' 1 12 U H3' 3.310 2.810 3.810 3.840 3.840 3.840 0.030 1 0 "[ ]" 1
99 1 12 U H1' 1 12 U H2' 2.530 2.150 2.910 2.731 2.731 2.731 . 0 0 "[ ]" 1
100 1 12 U H1' 1 12 U H5' 3.400 2.890 5.710 4.779 4.779 4.779 . 0 0 "[ ]" 1
101 1 12 U H3' 1 13 G H8 3.630 3.090 4.170 2.475 2.475 2.475 0.615 1 1 [+] 1
102 1 12 U H2' 1 13 G H8 3.130 2.660 3.600 2.562 2.562 2.562 0.098 1 0 "[ ]" 1
103 1 13 G H3' 1 13 G H8 4.670 3.970 5.370 4.387 4.387 4.387 . 0 0 "[ ]" 1
104 1 13 G H2' 1 13 G H8 2.730 2.320 3.140 2.792 2.792 2.792 . 0 0 "[ ]" 1
105 1 13 G H5' 1 13 G H8 3.920 3.330 6.310 4.962 4.962 4.962 . 0 0 "[ ]" 1
106 1 13 G H1' 1 14 A H8 4.880 4.150 5.610 3.759 3.759 3.759 0.391 1 0 "[ ]" 1
107 1 14 A H1' 1 14 A H8 3.710 3.150 4.270 3.793 3.793 3.793 . 0 0 "[ ]" 1
108 1 14 A H2' 1 14 A H8 3.050 2.590 3.510 3.512 3.512 3.512 0.002 1 0 "[ ]" 1
109 1 14 A H3' 1 14 A H8 3.100 2.630 3.570 3.724 3.724 3.724 0.154 1 0 "[ ]" 1
110 1 14 A H4' 1 14 A H8 3.990 3.390 4.590 4.745 4.745 4.745 0.155 1 0 "[ ]" 1
111 1 14 A H5' 1 14 A H8 3.670 3.120 6.020 3.613 3.613 3.613 . 0 0 "[ ]" 1
112 1 14 A H1' 1 14 A H2' 3.000 2.550 3.450 2.926 2.926 2.926 . 0 0 "[ ]" 1
113 1 14 A H1' 1 14 A H3' 3.550 3.020 4.080 3.832 3.832 3.832 . 0 0 "[ ]" 1
114 1 14 A H1' 1 14 A H4' 3.310 2.810 3.810 2.759 2.759 2.759 0.051 1 0 "[ ]" 1
115 1 14 A H1' 1 14 A H5' 4.080 3.470 6.490 4.520 4.520 4.520 . 0 0 "[ ]" 1
116 1 14 A H2' 1 14 A H4' 3.610 3.070 4.150 3.833 3.833 3.833 . 0 0 "[ ]" 1
117 1 14 A H2' 1 14 A H5' 3.240 2.750 5.530 4.303 4.303 4.303 . 0 0 "[ ]" 1
118 1 14 A H3' 1 14 A H5' 2.800 2.380 5.020 2.532 2.532 2.532 . 0 0 "[ ]" 1
119 1 14 A H3' 1 14 A H4' 2.900 2.460 3.340 3.035 3.035 3.035 . 0 0 "[ ]" 1
120 1 14 A H8 1 15 G H8 5.980 5.080 6.880 5.790 5.790 5.790 . 0 0 "[ ]" 1
121 1 14 A H2 1 15 G H1' 6.270 5.330 7.210 5.208 5.208 5.208 0.122 1 0 "[ ]" 1
122 1 14 A H1' 1 15 G H8 5.090 4.330 5.850 5.657 5.657 5.657 . 0 0 "[ ]" 1
123 1 14 A H2' 1 15 G H8 3.670 3.120 4.220 3.078 3.078 3.078 0.042 1 0 "[ ]" 1
124 1 14 A H3' 1 15 G H8 3.440 2.920 3.960 2.720 2.720 2.720 0.200 1 0 "[ ]" 1
125 1 15 G H2' 1 15 G H8 3.710 3.150 4.270 4.164 4.164 4.164 . 0 0 "[ ]" 1
126 1 15 G H1' 1 15 G H2' 3.200 2.720 3.680 2.699 2.699 2.699 0.021 1 0 "[ ]" 1
127 1 15 G H8 1 16 G H8 4.670 3.970 5.370 4.634 4.634 4.634 . 0 0 "[ ]" 1
128 1 15 G H1' 1 16 G H8 3.680 3.130 4.230 4.380 4.380 4.380 0.150 1 0 "[ ]" 1
129 1 15 G H2' 1 16 G H8 2.570 2.180 2.960 1.976 1.976 1.976 0.204 1 0 "[ ]" 1
130 1 15 G H2' 1 16 G H1' 3.830 3.250 4.410 4.011 4.011 4.011 . 0 0 "[ ]" 1
131 1 15 G H4' 1 16 G H8 4.430 3.770 5.090 5.391 5.391 5.391 0.301 1 0 "[ ]" 1
132 1 15 G H3' 1 16 G H8 3.050 2.590 3.510 3.260 3.260 3.260 . 0 0 "[ ]" 1
133 1 16 G H1' 1 16 G H8 3.570 3.030 4.110 3.748 3.748 3.748 . 0 0 "[ ]" 1
134 1 16 G H5'' 1 16 G H8 3.370 2.860 5.680 4.713 4.713 4.713 . 0 0 "[ ]" 1
135 1 16 G H1' 1 16 G H5'' 3.660 3.110 6.010 5.166 5.166 5.166 . 0 0 "[ ]" 1
136 1 16 G H8 1 17 U H6 5.150 3.610 6.690 5.719 5.719 5.719 . 0 0 "[ ]" 1
137 1 16 G H8 1 17 U H5 4.320 3.670 4.970 4.450 4.450 4.450 . 0 0 "[ ]" 1
138 1 16 G H1' 1 17 U H6 3.710 3.150 4.270 4.567 4.567 4.567 0.297 1 0 "[ ]" 1
139 1 16 G H1' 1 17 U H5 5.010 4.260 5.760 5.035 5.035 5.035 . 0 0 "[ ]" 1
140 1 16 G H2' 1 17 U H6 2.430 2.070 2.790 1.956 1.956 1.956 0.114 1 0 "[ ]" 1
141 1 16 G H2' 1 17 U H5 2.950 2.510 3.390 2.844 2.844 2.844 . 0 0 "[ ]" 1
142 1 16 G H5'' 1 17 U H6 3.470 2.950 5.790 5.999 5.999 5.999 0.209 1 0 "[ ]" 1
143 1 17 U H1' 1 17 U H6 3.370 2.860 3.880 3.668 3.668 3.668 . 0 0 "[ ]" 1
144 1 17 U H1' 1 17 U H5 4.460 3.790 5.130 5.392 5.392 5.392 0.262 1 0 "[ ]" 1
145 1 17 U H5 1 17 U H5' 3.980 3.380 6.380 5.719 5.719 5.719 . 0 0 "[ ]" 1
146 1 17 U H6 1 18 A H8 6.190 5.260 7.120 5.134 5.134 5.134 0.126 1 0 "[ ]" 1
147 1 17 U H1' 1 18 A H8 3.720 3.160 4.280 4.624 4.624 4.624 0.344 1 0 "[ ]" 1
148 1 17 U H5 1 18 A H8 5.410 4.600 6.220 6.214 6.214 6.214 . 0 0 "[ ]" 1
149 1 17 U H4' 1 18 A H8 4.230 3.600 4.860 5.252 5.252 5.252 0.392 1 0 "[ ]" 1
150 1 17 U H5' 1 18 A H8 5.480 4.660 8.100 6.830 6.830 6.830 . 0 0 "[ ]" 1
151 1 18 A H1' 1 18 A H8 3.750 3.190 4.310 3.826 3.826 3.826 . 0 0 "[ ]" 1
152 1 18 A H3' 1 18 A H8 3.170 2.690 3.650 2.604 2.604 2.604 0.086 1 0 "[ ]" 1
153 1 18 A H2' 1 18 A H8 3.540 3.010 4.070 4.018 4.018 4.018 . 0 0 "[ ]" 1
154 1 18 A H5' 1 18 A H8 3.490 2.970 5.810 3.431 3.431 3.431 . 0 0 "[ ]" 1
155 1 18 A H1' 1 18 A H2 4.530 3.850 5.210 4.634 4.634 4.634 . 0 0 "[ ]" 1
156 1 18 A H1' 1 18 A H3' 3.590 3.050 4.130 3.761 3.761 3.761 . 0 0 "[ ]" 1
157 1 18 A H1' 1 18 A H4' 3.080 2.620 3.540 3.511 3.511 3.511 . 0 0 "[ ]" 1
158 1 18 A H1' 1 18 A H2' 2.760 2.350 3.170 2.641 2.641 2.641 . 0 0 "[ ]" 1
159 1 18 A H8 1 19 A H8 5.250 4.460 6.040 4.229 4.229 4.229 0.231 1 0 "[ ]" 1
160 1 18 A H2 1 19 A H2 4.060 3.450 4.670 4.253 4.253 4.253 . 0 0 "[ ]" 1
161 1 18 A H2 1 19 A H1' 3.430 2.920 3.940 3.187 3.187 3.187 . 0 0 "[ ]" 1
162 1 18 A H2 1 19 A H2' 4.870 4.140 5.600 5.442 5.442 5.442 . 0 0 "[ ]" 1
163 1 18 A H1' 1 19 A H8 3.780 3.210 4.350 4.509 4.509 4.509 0.159 1 0 "[ ]" 1
164 1 18 A H3' 1 19 A H8 3.910 3.320 4.500 2.777 2.777 2.777 0.543 1 1 [+] 1
165 1 18 A H2' 1 19 A H8 2.850 2.420 3.280 2.202 2.202 2.202 0.218 1 0 "[ ]" 1
166 1 19 A H1' 1 19 A H8 4.020 3.420 4.620 3.805 3.805 3.805 . 0 0 "[ ]" 1
167 1 19 A H3' 1 19 A H8 2.940 2.500 3.380 2.949 2.949 2.949 . 0 0 "[ ]" 1
168 1 19 A H1' 1 19 A H2 4.300 3.650 4.950 4.635 4.635 4.635 . 0 0 "[ ]" 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 6
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.341
_Distance_constraint_stats_list.Viol_max 0.240
_Distance_constraint_stats_list.Viol_rms 0.1033
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0569
_Distance_constraint_stats_list.Viol_average_violations_only 0.1707
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 U 0.000 0.000 . 0 "[ ]"
1 2 U 0.000 0.000 . 0 "[ ]"
1 15 G 0.102 0.102 1 0 "[ ]"
1 16 G 0.341 0.240 1 0 "[ ]"
1 17 U 0.240 0.240 1 0 "[ ]"
1 18 A 0.000 0.000 . 0 "[ ]"
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 U H3 1 2 U H3 4.140 3.310 4.970 4.247 4.247 4.247 . 0 0 "[ ]" 2
2 1 15 G H1 1 16 G H1' 3.720 2.980 4.460 4.562 4.562 4.562 0.102 1 0 "[ ]" 2
3 1 16 G H1 1 17 U H3 4.030 3.220 4.840 2.980 2.980 2.980 0.240 1 0 "[ ]" 2
4 1 16 G H1 1 17 U H1' 5.160 4.130 6.190 5.190 5.190 5.190 . 0 0 "[ ]" 2
5 1 17 U H1' 1 17 U H3 5.630 4.500 6.760 4.536 4.536 4.536 . 0 0 "[ ]" 2
6 1 17 U H3 1 18 A H1' 4.720 3.780 5.660 5.496 5.496 5.496 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms .
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 C 0.000 0.000 . 0 "[ ]"
1 13 G 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 C N3 1 13 G H1 3.000 . 5.500 1.885 1.885 1.885 . 0 0 "[ ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 19
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 1.657
_Distance_constraint_stats_list.Viol_max 0.568
_Distance_constraint_stats_list.Viol_rms 0.1715
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0872
_Distance_constraint_stats_list.Viol_average_violations_only 0.2071
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 U 0.111 0.111 1 0 "[ ]"
1 3 A 0.452 0.315 1 0 "[ ]"
1 7 A 0.000 0.000 . 0 "[ ]"
1 8 A 0.489 0.452 1 0 "[ ]"
1 9 G 0.568 0.568 1 1 [+]
1 10 U 0.000 0.000 . 0 "[ ]"
1 11 U 1.020 0.568 1 1 [+]
1 12 U 0.037 0.037 1 0 "[ ]"
1 13 G 0.038 0.038 1 0 "[ ]"
1 14 A 0.000 0.000 . 0 "[ ]"
1 15 G 0.038 0.038 1 0 "[ ]"
1 17 U 0.000 0.000 . 0 "[ ]"
1 18 A 0.563 0.315 1 0 "[ ]"
1 19 A 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 U H1' 1 18 A H2 6.040 5.130 6.950 5.019 5.019 5.019 0.111 1 0 "[ ]" 4
2 1 2 U H1' 1 19 A H2 3.100 2.630 3.570 3.286 3.286 3.286 . 0 0 "[ ]" 4
3 1 3 A H2 1 17 U H1' 5.180 4.400 5.960 4.817 4.817 4.817 . 0 0 "[ ]" 4
4 1 3 A H2 1 18 A H8 6.580 5.590 7.570 5.455 5.455 5.455 0.135 1 0 "[ ]" 4
5 1 3 A H2 1 18 A H2 3.730 3.170 4.290 3.441 3.441 3.441 . 0 0 "[ ]" 4
6 1 3 A H2 1 18 A H1' 3.390 2.880 3.900 3.742 3.742 3.742 . 0 0 "[ ]" 4
7 1 3 A H2 1 18 A H2' 4.650 3.950 5.350 5.665 5.665 5.665 0.315 1 0 "[ ]" 4
8 1 3 A H1' 1 18 A H2 3.490 2.970 4.010 3.145 3.145 3.145 . 0 0 "[ ]" 4
9 1 3 A H2' 1 18 A H2 4.420 3.760 5.080 5.082 5.082 5.082 0.002 1 0 "[ ]" 4
10 1 7 A H2 1 13 G H1' 4.430 3.760 5.100 4.804 4.804 4.804 . 0 0 "[ ]" 4
11 1 7 A H1' 1 14 A H2 6.270 5.330 7.210 6.375 6.375 6.375 . 0 0 "[ ]" 4
12 1 8 A H2 1 10 U H6 4.440 3.770 5.110 4.315 4.315 4.315 . 0 0 "[ ]" 4
13 1 8 A H2 1 11 U H1' 4.880 4.150 5.610 6.062 6.062 6.062 0.452 1 0 "[ ]" 4
14 1 8 A H2 1 12 U H5 5.180 4.400 5.960 4.363 4.363 4.363 0.037 1 0 "[ ]" 4
15 1 8 A H2 1 12 U H6 4.900 4.170 5.630 4.579 4.579 4.579 . 0 0 "[ ]" 4
16 1 8 A H2 1 12 U H1' 3.900 3.310 4.490 4.204 4.204 4.204 . 0 0 "[ ]" 4
17 1 9 G H8 1 11 U H1' 5.980 5.080 6.500 7.068 7.068 7.068 0.568 1 1 [+] 4
18 1 13 G H8 1 15 G H8 5.670 4.820 6.520 6.558 6.558 6.558 0.038 1 0 "[ ]" 4
19 1 13 G H1' 1 15 G H8 4.590 3.900 5.280 4.377 4.377 4.377 . 0 0 "[ ]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.868
_Distance_constraint_stats_list.Viol_max 0.323
_Distance_constraint_stats_list.Viol_rms 0.1094
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0482
_Distance_constraint_stats_list.Viol_average_violations_only 0.2171
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 U 0.000 0.000 . 0 "[ ]"
1 2 U 0.000 0.000 . 0 "[ ]"
1 3 A 0.199 0.199 1 0 "[ ]"
1 4 C 0.323 0.323 1 0 "[ ]"
1 5 C 0.307 0.307 1 0 "[ ]"
1 6 C 0.040 0.040 1 0 "[ ]"
1 15 G 0.347 0.307 1 0 "[ ]"
1 16 G 0.323 0.323 1 0 "[ ]"
1 17 U 0.199 0.199 1 0 "[ ]"
1 18 A 0.000 0.000 . 0 "[ ]"
1 19 A 0.000 0.000 . 0 "[ ]"
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 U H3 1 18 A H2 5.940 4.750 7.130 6.087 6.087 6.087 . 0 0 "[ ]" 5
2 1 1 U H3 1 19 A H62 3.380 2.700 4.060 3.857 3.857 3.857 . 0 0 "[ ]" 5
3 1 1 U H3 1 19 A H2 2.960 2.370 3.550 2.716 2.716 2.716 . 0 0 "[ ]" 5
4 1 2 U H3 1 18 A H2 2.760 2.210 3.310 2.580 2.580 2.580 . 0 0 "[ ]" 5
5 1 2 U H3 1 18 A H61 3.050 2.440 3.660 2.576 2.576 2.576 . 0 0 "[ ]" 5
6 1 2 U H3 1 18 A H62 3.440 2.750 4.130 4.012 4.012 4.012 . 0 0 "[ ]" 5
7 1 2 U H3 1 19 A H2 3.760 3.010 4.510 3.311 3.311 3.311 . 0 0 "[ ]" 5
8 1 3 A H61 1 17 U H3 3.190 2.550 3.830 2.610 2.610 2.610 . 0 0 "[ ]" 5
9 1 3 A H2 1 17 U H3 2.900 2.320 3.480 2.504 2.504 2.504 . 0 0 "[ ]" 5
10 1 3 A H62 1 17 U H3 3.200 2.560 3.840 4.039 4.039 4.039 0.199 1 0 "[ ]" 5
11 1 4 C H42 1 16 G H1 3.410 2.730 4.090 4.413 4.413 4.413 0.323 1 0 "[ ]" 5
12 1 4 C H5 1 16 G H1 4.760 3.810 5.710 5.238 5.238 5.238 . 0 0 "[ ]" 5
13 1 4 C H41 1 17 U H3 4.370 3.500 5.240 4.535 4.535 4.535 . 0 0 "[ ]" 5
14 1 4 C H42 1 17 U H3 5.300 4.240 6.360 5.637 5.637 5.637 . 0 0 "[ ]" 5
15 1 5 C H41 1 15 G H1 2.800 2.240 3.360 2.774 2.774 2.774 . 0 0 "[ ]" 5
16 1 5 C H42 1 15 G H1 3.260 2.610 3.910 4.217 4.217 4.217 0.307 1 0 "[ ]" 5
17 1 5 C H1' 1 16 G H1 4.000 3.200 4.800 4.518 4.518 4.518 . 0 0 "[ ]" 5
18 1 6 C H1' 1 15 G H1 3.650 2.920 4.380 4.420 4.420 4.420 0.040 1 0 "[ ]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.283
_Distance_constraint_stats_list.Viol_max 0.283
_Distance_constraint_stats_list.Viol_rms 0.2507
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1414
_Distance_constraint_stats_list.Viol_average_violations_only 0.2828
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 9 G 0.000 0.000 . 0 "[ ]"
1 10 U 0.283 0.283 1 0 "[ ]"
1 11 U 0.000 0.000 . 0 "[ ]"
1 12 U 0.283 0.283 1 0 "[ ]"
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 9 G H1' 1 11 U H6 5.000 2.800 6.500 6.462 6.462 6.462 . 0 0 "[ ]" 6
2 1 10 U H6 1 12 U H1' 4.000 . 5.500 5.783 5.783 5.783 0.283 1 0 "[ ]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 54
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 2.178
_Distance_constraint_stats_list.Viol_max 0.556
_Distance_constraint_stats_list.Viol_rms 0.1233
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0403
_Distance_constraint_stats_list.Viol_average_violations_only 0.3629
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 U 0.000 0.000 . 0 "[ ]"
1 2 U 0.000 0.000 . 0 "[ ]"
1 3 A 0.000 0.000 . 0 "[ ]"
1 4 C 0.000 0.000 . 0 "[ ]"
1 5 C 0.000 0.000 . 0 "[ ]"
1 6 C 0.255 0.255 1 0 "[ ]"
1 7 A 0.255 0.255 1 0 "[ ]"
1 8 A 0.404 0.404 1 0 "[ ]"
1 9 G 1.347 0.556 1 1 [+]
1 10 U 1.102 0.556 1 1 [+]
1 11 U 0.416 0.416 1 0 "[ ]"
1 12 U 0.000 0.000 . 0 "[ ]"
1 13 G 0.000 0.000 . 0 "[ ]"
1 14 A 0.000 0.000 . 0 "[ ]"
1 15 G 0.000 0.000 . 0 "[ ]"
1 16 G 0.000 0.000 . 0 "[ ]"
1 17 U 0.000 0.000 . 0 "[ ]"
1 18 A 0.000 0.000 . 0 "[ ]"
1 19 A 0.000 0.000 . 0 "[ ]"
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 U H4' 1 2 U H6 3.000 . 5.500 5.399 5.399 5.399 . 0 0 "[ ]" 7
2 1 2 U H2' 1 2 U H6 3.000 . 5.500 3.791 3.791 3.791 . 0 0 "[ ]" 7
3 1 2 U H2' 1 3 A H8 3.000 . 5.500 1.907 1.907 1.907 . 0 0 "[ ]" 7
4 1 3 A H4' 1 3 A H8 3.000 . 5.500 4.334 4.334 4.334 . 0 0 "[ ]" 7
5 1 4 C H4' 1 4 C H6 3.000 . 5.500 4.015 4.015 4.015 . 0 0 "[ ]" 7
6 1 5 C H6 1 6 C H5 4.000 . 5.500 3.166 3.166 3.166 . 0 0 "[ ]" 7
7 1 5 C H3' 1 6 C H6 4.000 . 5.500 2.365 2.365 2.365 . 0 0 "[ ]" 7
8 1 6 C H3' 1 6 C H5 4.000 . 5.500 4.137 4.137 4.137 . 0 0 "[ ]" 7
9 1 6 C H4' 1 7 A H8 4.000 . 5.500 5.755 5.755 5.755 0.255 1 0 "[ ]" 7
10 1 7 A H2' 1 8 A H1' 4.000 . 5.200 3.781 3.781 3.781 . 0 0 "[ ]" 7
11 1 7 A H2' 1 7 A H8 4.000 . 5.500 3.770 3.770 3.770 . 0 0 "[ ]" 7
12 1 7 A H3' 1 7 A H8 4.000 . 5.500 3.119 3.119 3.119 . 0 0 "[ ]" 7
13 1 7 A H2' 1 8 A H8 2.500 . 2.700 2.117 2.117 2.117 . 0 0 "[ ]" 7
14 1 7 A H3' 1 8 A H8 4.000 . 5.500 3.422 3.422 3.422 . 0 0 "[ ]" 7
15 1 8 A H2' 1 8 A H8 4.000 . 6.500 4.282 4.282 4.282 . 0 0 "[ ]" 7
16 1 8 A H4' 1 8 A H8 4.000 . 5.500 4.469 4.469 4.469 . 0 0 "[ ]" 7
17 1 8 A H1' 1 8 A H2 5.000 2.800 7.500 4.800 4.800 4.800 . 0 0 "[ ]" 7
18 1 8 A H1' 1 8 A H4' 3.000 . 3.600 3.304 3.304 3.304 . 0 0 "[ ]" 7
19 1 8 A H2' 1 9 G H8 4.000 . 5.500 5.904 5.904 5.904 0.404 1 0 "[ ]" 7
20 1 9 G H1' 1 9 G H2' 3.000 . 3.600 3.015 3.015 3.015 . 0 0 "[ ]" 7
21 1 9 G H8 1 10 U H3' 4.000 . 5.500 4.694 4.694 4.694 . 0 0 "[ ]" 7
22 1 9 G H8 1 10 U H2' 3.000 . 3.600 4.156 4.156 4.156 0.556 1 1 [+] 7
23 1 9 G H8 1 10 U H1' 4.000 . 6.500 3.257 3.257 3.257 . 0 0 "[ ]" 7
24 1 9 G H2' 1 10 U H6 4.000 . 5.500 4.608 4.608 4.608 . 0 0 "[ ]" 7
25 1 10 U H4' 1 10 U H6 4.000 . 6.500 4.588 4.588 4.588 . 0 0 "[ ]" 7
26 1 10 U H3' 1 10 U H5 4.000 . 6.500 5.820 5.820 5.820 . 0 0 "[ ]" 7
27 1 10 U H2' 1 10 U H5 3.500 2.300 4.100 4.259 4.259 4.259 0.159 1 0 "[ ]" 7
28 1 9 G H1' 1 10 U H4' 3.000 . 3.600 3.987 3.987 3.987 0.387 1 0 "[ ]" 7
29 1 10 U H3' 1 11 U H6 3.500 2.300 4.100 2.426 2.426 2.426 . 0 0 "[ ]" 7
30 1 10 U H2' 1 11 U H6 3.000 . 3.600 2.782 2.782 2.782 . 0 0 "[ ]" 7
31 1 11 U H2' 1 11 U H5 3.500 2.300 4.100 4.516 4.516 4.516 0.416 1 0 "[ ]" 7
32 1 11 U H3' 1 11 U H5 4.000 . 5.500 4.894 4.894 4.894 . 0 0 "[ ]" 7
33 1 11 U H3' 1 11 U H6 3.500 2.300 4.100 2.652 2.652 2.652 . 0 0 "[ ]" 7
34 1 11 U H5' 1 12 U H5 4.000 . 8.300 5.172 5.172 5.172 . 0 0 "[ ]" 7
35 1 11 U H3' 1 12 U H5 4.000 . 5.500 2.776 2.776 2.776 . 0 0 "[ ]" 7
36 1 12 U H5 1 12 U H5' 4.000 . 7.300 5.659 5.659 5.659 . 0 0 "[ ]" 7
37 1 12 U H2' 1 12 U H5 4.000 . 5.500 5.196 5.196 5.196 . 0 0 "[ ]" 7
38 1 11 U H2' 1 12 U H1' 3.500 2.300 6.000 3.381 3.381 3.381 . 0 0 "[ ]" 7
39 1 13 G H1' 1 13 G H2' 3.000 . 3.600 3.063 3.063 3.063 . 0 0 "[ ]" 7
40 1 13 G H2' 1 14 A H5' 4.000 . 5.500 5.337 5.337 5.337 . 0 0 "[ ]" 7
41 1 14 A H8 1 15 G H1' 5.000 3.800 7.500 6.922 6.922 6.922 . 0 0 "[ ]" 7
42 1 15 G H3' 1 15 G H8 3.000 . 3.600 3.026 3.026 3.026 . 0 0 "[ ]" 7
43 1 15 G H1' 1 15 G H8 3.500 2.300 4.100 3.794 3.794 3.794 . 0 0 "[ ]" 7
44 1 16 G H2' 1 16 G H8 3.000 . 5.500 4.220 4.220 4.220 . 0 0 "[ ]" 7
45 1 16 G H3' 1 16 G H8 3.000 . 5.500 3.411 3.411 3.411 . 0 0 "[ ]" 7
46 1 16 G H4' 1 16 G H8 3.000 . 5.500 4.619 4.619 4.619 . 0 0 "[ ]" 7
47 1 16 G H3' 1 17 U H6 3.000 . 5.500 3.459 3.459 3.459 . 0 0 "[ ]" 7
48 1 17 U H2' 1 17 U H6 3.000 . 5.500 3.751 3.751 3.751 . 0 0 "[ ]" 7
49 1 17 U H3' 1 17 U H6 3.000 . 5.500 2.428 2.428 2.428 . 0 0 "[ ]" 7
50 1 17 U H4' 1 17 U H6 3.500 2.300 4.100 3.997 3.997 3.997 . 0 0 "[ ]" 7
51 1 18 A H4' 1 18 A H8 3.000 . 5.500 4.108 4.108 4.108 . 0 0 "[ ]" 7
52 1 17 U H2' 1 18 A H8 3.000 . 5.500 2.012 2.012 2.012 . 0 0 "[ ]" 7
53 1 17 U H3' 1 18 A H8 3.000 . 5.500 3.365 3.365 3.365 . 0 0 "[ ]" 7
54 1 19 A H4' 1 19 A H8 3.000 . 5.500 4.485 4.485 4.485 . 0 0 "[ ]" 7
stop_
save_
save_distance_constraint_statistics_8
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 8
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 0.448
_Distance_constraint_stats_list.Viol_max 0.122
_Distance_constraint_stats_list.Viol_rms 0.0449
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0373
_Distance_constraint_stats_list.Viol_average_violations_only 0.0640
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 U 0.096 0.096 1 0 "[ ]"
1 2 U 0.007 0.007 1 0 "[ ]"
1 3 A 0.030 0.030 1 0 "[ ]"
1 4 C 0.078 0.078 1 0 "[ ]"
1 5 C 0.238 0.122 1 0 "[ ]"
1 15 G 0.238 0.122 1 0 "[ ]"
1 16 G 0.078 0.078 1 0 "[ ]"
1 17 U 0.030 0.030 1 0 "[ ]"
1 18 A 0.007 0.007 1 0 "[ ]"
1 19 A 0.096 0.096 1 0 "[ ]"
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 U H3 1 19 A N1 1.810 . 1.910 1.753 1.753 1.753 . 0 0 "[ ]" 8
2 1 1 U O4 1 19 A H61 1.940 . 2.040 1.744 1.744 1.744 0.096 1 0 "[ ]" 8
3 1 2 U H3 1 18 A N1 1.810 . 1.910 1.703 1.703 1.703 0.007 1 0 "[ ]" 8
4 1 2 U O4 1 18 A H61 1.940 . 2.040 1.910 1.910 1.910 . 0 0 "[ ]" 8
5 1 3 A N1 1 17 U H3 1.810 . 1.910 1.680 1.680 1.680 0.030 1 0 "[ ]" 8
6 1 3 A H61 1 17 U O4 1.940 . 2.040 1.954 1.954 1.954 . 0 0 "[ ]" 8
7 1 4 C N3 1 16 G H1 1.940 . 2.040 1.914 1.914 1.914 . 0 0 "[ ]" 8
8 1 4 C H41 1 16 G O6 1.900 . 2.000 1.971 1.971 1.971 . 0 0 "[ ]" 8
9 1 4 C O2 1 16 G H21 1.850 . 1.950 1.672 1.672 1.672 0.078 1 0 "[ ]" 8
10 1 5 C N3 1 15 G H1 1.940 . 2.040 1.791 1.791 1.791 0.049 1 0 "[ ]" 8
11 1 5 C H41 1 15 G O6 1.900 . 2.000 1.733 1.733 1.733 0.067 1 0 "[ ]" 8
12 1 5 C O2 1 15 G H21 1.850 . 1.950 1.628 1.628 1.628 0.122 1 0 "[ ]" 8
stop_
save_
save_distance_constraint_statistics_9
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 9
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.501
_Distance_constraint_stats_list.Viol_max 0.127
_Distance_constraint_stats_list.Viol_rms 0.0487
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0417
_Distance_constraint_stats_list.Viol_average_violations_only 0.0626
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 U 0.096 0.093 1 0 "[ ]"
1 2 U 0.007 0.007 1 0 "[ ]"
1 3 A 0.029 0.029 1 0 "[ ]"
1 4 C 0.096 0.096 1 0 "[ ]"
1 5 C 0.272 0.127 1 0 "[ ]"
1 15 G 0.272 0.127 1 0 "[ ]"
1 16 G 0.096 0.096 1 0 "[ ]"
1 17 U 0.029 0.029 1 0 "[ ]"
1 18 A 0.007 0.007 1 0 "[ ]"
1 19 A 0.096 0.093 1 0 "[ ]"
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 U N3 1 19 A N1 2.820 2.720 2.920 2.717 2.717 2.717 0.003 1 0 "[ ]" 9
2 1 1 U O4 1 19 A N6 2.950 2.850 3.050 2.757 2.757 2.757 0.093 1 0 "[ ]" 9
3 1 2 U N3 1 18 A N1 2.820 2.720 2.920 2.713 2.713 2.713 0.007 1 0 "[ ]" 9
4 1 2 U O4 1 18 A N6 2.950 2.850 3.050 2.897 2.897 2.897 . 0 0 "[ ]" 9
5 1 3 A N1 1 17 U N3 2.820 2.720 2.920 2.691 2.691 2.691 0.029 1 0 "[ ]" 9
6 1 3 A N6 1 17 U O4 2.950 2.850 3.050 2.943 2.943 2.943 . 0 0 "[ ]" 9
7 1 4 C N3 1 16 G N1 2.950 2.850 3.050 2.907 2.907 2.907 . 0 0 "[ ]" 9
8 1 4 C N4 1 16 G O6 2.910 2.810 3.010 2.945 2.945 2.945 . 0 0 "[ ]" 9
9 1 4 C O2 1 16 G N2 2.860 2.760 2.960 2.664 2.664 2.664 0.096 1 0 "[ ]" 9
10 1 5 C N3 1 15 G N1 2.950 2.850 3.050 2.790 2.790 2.790 0.060 1 0 "[ ]" 9
11 1 5 C N4 1 15 G O6 2.910 2.810 3.010 2.725 2.725 2.725 0.085 1 0 "[ ]" 9
12 1 5 C O2 1 15 G N2 2.860 2.760 2.960 2.633 2.633 2.633 0.127 1 0 "[ ]" 9
stop_
save_
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