NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385765 |
1lae   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lae
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 146
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 4.460
_Distance_constraint_stats_list.Viol_max 0.822
_Distance_constraint_stats_list.Viol_rms 0.1071
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0305
_Distance_constraint_stats_list.Viol_average_violations_only 0.1014
_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 DC 0.060 0.050 1 0 "[ ]"
1 2 DG 0.083 0.054 1 0 "[ ]"
1 3 DC 0.022 0.011 1 0 "[ ]"
1 4 DG 0.524 0.285 1 0 "[ ]"
1 5 DG 0.542 0.358 1 0 "[ ]"
1 6 DT 1.740 0.598 1 1 [+]
1 7 P 0.752 0.395 1 0 "[ ]"
1 8 DT 0.119 0.052 1 0 "[ ]"
1 9 DC 1.055 0.822 1 1 [+]
1 10 DC 1.586 0.822 1 1 [+]
1 11 DG 0.019 0.012 1 0 "[ ]"
1 12 DC 0.063 0.054 1 0 "[ ]"
1 13 DG 0.054 0.054 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 DC H1' 1 1 DC H2' 3.910 3.080 4.740 3.030 3.030 3.030 0.050 1 0 "[ ]" 1
2 1 1 DC H2' 1 1 DC H6 2.000 . 2.320 2.016 2.016 2.016 . 0 0 "[ ]" 1
3 1 1 DC H2' 1 1 DC H5 4.330 3.420 5.200 4.222 4.222 4.222 . 0 0 "[ ]" 1
4 1 1 DC Q5' 1 1 DC H6 4.000 3.500 4.500 3.511 3.511 3.511 . 0 0 "[ ]" 1
5 1 1 DC H2'' 1 2 DG H5'' 3.650 2.050 5.200 4.866 4.866 4.866 . 0 0 "[ ]" 1
6 1 1 DC H2' 1 2 DG H8 3.170 3.000 3.850 3.684 3.684 3.684 . 0 0 "[ ]" 1
7 1 1 DC H2'' 1 2 DG H8 3.000 2.300 3.300 2.290 2.290 2.290 0.010 1 0 "[ ]" 1
8 1 1 DC H6 1 2 DG H8 4.500 4.000 5.400 5.185 5.185 5.185 . 0 0 "[ ]" 1
9 1 2 DG H3' 1 2 DG H8 4.990 3.940 5.200 4.280 4.280 4.280 . 0 0 "[ ]" 1
10 1 2 DG H4' 1 2 DG H8 4.800 4.500 5.100 5.108 5.108 5.108 0.008 1 0 "[ ]" 1
11 1 2 DG H5' 1 2 DG H8 5.000 4.700 5.300 4.646 4.646 4.646 0.054 1 0 "[ ]" 1
12 1 2 DG H1' 1 2 DG H8 4.890 3.640 5.200 3.889 3.889 3.889 . 0 0 "[ ]" 1
13 1 2 DG H5'' 1 2 DG H8 4.760 3.750 5.200 5.142 5.142 5.142 . 0 0 "[ ]" 1
14 1 2 DG H8 1 3 DC H5 4.360 3.560 4.660 3.549 3.549 3.549 0.011 1 0 "[ ]" 1
15 1 2 DG H2'' 1 3 DC H5' 3.320 3.020 3.620 3.584 3.584 3.584 . 0 0 "[ ]" 1
16 1 2 DG H8 1 3 DC H6 5.170 4.510 5.410 4.989 4.989 4.989 . 0 0 "[ ]" 1
17 1 3 DC H1' 1 3 DC H2' 2.840 2.540 3.140 3.004 3.004 3.004 . 0 0 "[ ]" 1
18 1 3 DC H2' 1 3 DC H5 4.140 3.450 4.840 4.213 4.213 4.213 . 0 0 "[ ]" 1
19 1 3 DC H2'' 1 3 DC H6 3.550 3.250 3.850 3.583 3.583 3.583 . 0 0 "[ ]" 1
20 1 3 DC H2' 1 3 DC H4' 3.820 3.520 4.120 3.906 3.906 3.906 . 0 0 "[ ]" 1
21 1 3 DC H2'' 1 4 DG H5'' 4.090 3.670 4.810 4.819 4.819 4.819 0.009 1 0 "[ ]" 1
22 1 3 DC H1' 1 4 DG H8 3.920 3.600 4.210 4.212 4.212 4.212 0.002 1 0 "[ ]" 1
23 1 3 DC H2' 1 4 DG H8 3.120 2.820 3.920 3.691 3.691 3.691 . 0 0 "[ ]" 1
24 1 3 DC H2'' 1 4 DG H8 3.040 2.340 3.340 2.387 2.387 2.387 . 0 0 "[ ]" 1
25 1 3 DC H3' 1 4 DG H8 4.910 4.350 5.200 4.644 4.644 4.644 . 0 0 "[ ]" 1
26 1 3 DC H6 1 4 DG H8 4.990 4.650 5.500 5.384 5.384 5.384 . 0 0 "[ ]" 1
27 1 4 DG H1' 1 4 DG H5' 4.800 4.500 5.100 4.748 4.748 4.748 . 0 0 "[ ]" 1
28 1 4 DG H1' 1 4 DG H3' 4.130 3.910 4.360 3.887 3.887 3.887 0.023 1 0 "[ ]" 1
29 1 4 DG H3' 1 4 DG H5' 3.100 2.800 4.200 3.563 3.563 3.563 . 0 0 "[ ]" 1
30 1 4 DG H3' 1 4 DG H8 4.300 4.000 4.600 4.207 4.207 4.207 . 0 0 "[ ]" 1
31 1 4 DG Q2' 1 4 DG H3' 2.310 2.010 2.610 2.179 2.179 2.179 . 0 0 "[ ]" 1
32 1 4 DG H1' 1 4 DG H4' 3.230 2.930 3.530 3.242 3.242 3.242 . 0 0 "[ ]" 1
33 1 4 DG H3' 1 4 DG H4' 2.830 2.530 3.130 2.821 2.821 2.821 . 0 0 "[ ]" 1
34 1 4 DG H4' 1 4 DG H8 4.800 4.500 5.100 4.935 4.935 4.935 . 0 0 "[ ]" 1
35 1 4 DG H3' 1 4 DG H5'' 2.500 2.200 2.800 2.371 2.371 2.371 . 0 0 "[ ]" 1
36 1 4 DG H5'' 1 4 DG H8 4.800 4.300 5.300 4.830 4.830 4.830 . 0 0 "[ ]" 1
37 1 4 DG H1' 1 4 DG H8 3.920 3.620 4.220 3.903 3.903 3.903 . 0 0 "[ ]" 1
38 1 4 DG H5' 1 4 DG H8 4.820 4.470 5.170 4.438 4.438 4.438 0.032 1 0 "[ ]" 1
39 1 4 DG H1' 1 4 DG Q2' 2.500 2.200 2.800 2.245 2.245 2.245 . 0 0 "[ ]" 1
40 1 4 DG Q2' 1 4 DG H5'' 5.240 4.070 6.410 3.785 3.785 3.785 0.285 1 0 "[ ]" 1
41 1 4 DG Q2' 1 4 DG H8 2.840 2.540 3.140 2.381 2.381 2.381 0.159 1 0 "[ ]" 1
42 1 4 DG H1' 1 5 DG H8 4.160 3.850 4.470 4.305 4.305 4.305 . 0 0 "[ ]" 1
43 1 4 DG H3' 1 5 DG H8 4.600 4.300 4.900 4.914 4.914 4.914 0.014 1 0 "[ ]" 1
44 1 5 DG H1' 1 5 DG H3' 3.890 3.420 4.200 3.964 3.964 3.964 . 0 0 "[ ]" 1
45 1 5 DG H3' 1 5 DG H8 4.790 3.980 5.200 3.904 3.904 3.904 0.076 1 0 "[ ]" 1
46 1 5 DG H1' 1 5 DG H4' 3.060 2.760 3.360 3.386 3.386 3.386 0.026 1 0 "[ ]" 1
47 1 5 DG H4' 1 5 DG H8 4.800 4.500 5.100 4.886 4.886 4.886 . 0 0 "[ ]" 1
48 1 5 DG H5'' 1 5 DG H8 5.040 4.320 5.200 4.560 4.560 4.560 . 0 0 "[ ]" 1
49 1 5 DG H1' 1 5 DG Q2' 2.370 2.070 2.670 2.223 2.223 2.223 . 0 0 "[ ]" 1
50 1 5 DG H4' 1 6 DT H6 4.490 4.190 4.790 4.133 4.133 4.133 0.057 1 0 "[ ]" 1
51 1 5 DG H1' 1 6 DT H2' 3.630 3.330 3.930 3.502 3.502 3.502 . 0 0 "[ ]" 1
52 1 6 DT H1' 1 6 DT H4' 3.640 3.340 3.940 3.526 3.526 3.526 . 0 0 "[ ]" 1
53 1 6 DT H1' 1 6 DT H2' 3.190 2.890 3.490 3.006 3.006 3.006 . 0 0 "[ ]" 1
54 1 6 DT H2' 1 6 DT H4' 4.350 3.940 4.760 3.868 3.868 3.868 0.072 1 0 "[ ]" 1
55 1 6 DT H1' 1 6 DT H2'' 2.560 2.260 2.860 2.316 2.316 2.316 . 0 0 "[ ]" 1
56 1 6 DT H1' 1 6 DT H3' 4.330 3.830 4.830 3.874 3.874 3.874 . 0 0 "[ ]" 1
57 1 6 DT H2'' 1 6 DT H3' 2.810 2.510 3.110 2.677 2.677 2.677 . 0 0 "[ ]" 1
58 1 6 DT H3' 1 6 DT H4' 2.770 2.470 3.070 2.624 2.624 2.624 . 0 0 "[ ]" 1
59 1 6 DT Q5' 1 6 DT H6 . 4.000 4.380 3.402 3.402 3.402 0.598 1 1 [+] 1
60 1 6 DT H1' 1 6 DT H6 3.420 3.120 3.720 3.746 3.746 3.746 0.026 1 0 "[ ]" 1
61 1 6 DT H4' 1 6 DT H6 4.780 4.480 5.080 4.452 4.452 4.452 0.028 1 0 "[ ]" 1
62 1 5 DG H1' 1 7 P H8 3.770 3.470 4.070 3.652 3.652 3.652 . 0 0 "[ ]" 1
63 1 6 DT H1' 1 7 P H5' 4.310 3.940 4.680 4.680 4.680 4.680 0.000 1 0 "[ ]" 1
64 1 6 DT H3' 1 7 P H8 3.220 2.920 3.520 2.525 2.525 2.525 0.395 1 0 "[ ]" 1
65 1 6 DT H4' 1 7 P H8 4.380 4.080 4.680 4.887 4.887 4.887 0.207 1 0 "[ ]" 1
66 1 7 P H1' 1 7 P H2' 2.710 . 3.420 2.994 2.994 2.994 . 0 0 "[ ]" 1
67 1 7 P H2' 1 7 P H3' 2.250 . 2.600 2.356 2.356 2.356 . 0 0 "[ ]" 1
68 1 7 P H2'' 1 7 P H3' 2.690 2.360 3.020 2.683 2.683 2.683 . 0 0 "[ ]" 1
69 1 7 P H3' 1 7 P H8 5.200 4.600 5.200 4.488 4.488 4.488 0.112 1 0 "[ ]" 1
70 1 7 P H2' 1 7 P H4' 4.170 3.380 4.960 3.850 3.850 3.850 . 0 0 "[ ]" 1
71 1 7 P H3' 1 7 P H4' 3.590 2.570 4.110 2.791 2.791 2.791 . 0 0 "[ ]" 1
72 1 7 P H4' 1 7 P H8 4.900 4.560 5.200 4.792 4.792 4.792 . 0 0 "[ ]" 1
73 1 7 P H5'' 1 7 P H8 4.840 4.010 5.200 4.409 4.409 4.409 . 0 0 "[ ]" 1
74 1 7 P H1' 1 7 P H8 3.290 2.980 3.900 3.886 3.886 3.886 . 0 0 "[ ]" 1
75 1 7 P H6A2 1 8 DT H1' 4.000 3.500 4.500 4.505 4.505 4.505 0.005 1 0 "[ ]" 1
76 1 7 P H1' 1 8 DT H4' 4.900 4.520 5.200 4.499 4.499 4.499 0.021 1 0 "[ ]" 1
77 1 7 P H1' 1 8 DT H5' 2.960 2.600 3.330 2.631 2.631 2.631 . 0 0 "[ ]" 1
78 1 7 P H2'' 1 8 DT H5' 2.900 2.240 3.560 3.316 3.316 3.316 . 0 0 "[ ]" 1
79 1 8 DT H1' 1 8 DT H2' 2.830 2.530 3.130 3.009 3.009 3.009 . 0 0 "[ ]" 1
80 1 8 DT H2' 1 8 DT H6 2.350 2.050 2.650 2.420 2.420 2.420 . 0 0 "[ ]" 1
81 1 8 DT H1' 1 8 DT H4' 3.090 2.790 3.390 3.387 3.387 3.387 . 0 0 "[ ]" 1
82 1 8 DT H2' 1 8 DT H4' 4.000 3.540 4.460 3.858 3.858 3.858 . 0 0 "[ ]" 1
83 1 8 DT H2'' 1 8 DT H4' 3.500 3.110 3.890 3.942 3.942 3.942 0.052 1 0 "[ ]" 1
84 1 8 DT H4' 1 8 DT H6 4.450 3.620 5.200 4.337 4.337 4.337 . 0 0 "[ ]" 1
85 1 8 DT H1' 1 8 DT H6 4.560 3.240 5.200 3.723 3.723 3.723 . 0 0 "[ ]" 1
86 1 8 DT H5' 1 8 DT H6 2.990 2.580 3.400 3.415 3.415 3.415 0.015 1 0 "[ ]" 1
87 1 8 DT H4' 1 9 DC H6 3.300 3.000 3.600 3.086 3.086 3.086 . 0 0 "[ ]" 1
88 1 8 DT H5' 1 9 DC H1' . 3.050 3.480 3.489 3.489 3.489 0.009 1 0 "[ ]" 1
89 1 9 DC H2' 1 9 DC H6 2.310 2.010 2.610 2.009 2.009 2.009 0.001 1 0 "[ ]" 1
90 1 9 DC H2'' 1 9 DC H6 3.250 2.950 3.850 3.530 3.530 3.530 . 0 0 "[ ]" 1
91 1 9 DC H3' 1 9 DC H6 4.000 3.700 4.300 3.899 3.899 3.899 . 0 0 "[ ]" 1
92 1 9 DC H1' 1 9 DC H4' 3.120 2.820 3.420 3.350 3.350 3.350 . 0 0 "[ ]" 1
93 1 9 DC H2' 1 9 DC H4' 3.460 3.160 3.760 3.828 3.828 3.828 0.068 1 0 "[ ]" 1
94 1 9 DC H4' 1 9 DC H6 4.800 4.500 5.100 4.639 4.639 4.639 . 0 0 "[ ]" 1
95 1 9 DC H5' 1 9 DC H6 4.500 4.000 5.000 4.381 4.381 4.381 . 0 0 "[ ]" 1
96 1 9 DC H5'' 1 9 DC H6 2.850 2.550 3.150 2.705 2.705 2.705 . 0 0 "[ ]" 1
97 1 9 DC H2'' 1 10 DC H5 3.280 2.980 3.580 3.034 3.034 3.034 . 0 0 "[ ]" 1
98 1 9 DC H1' 1 10 DC H6 3.740 3.440 4.040 4.098 4.098 4.098 0.058 1 0 "[ ]" 1
99 1 9 DC H2'' 1 10 DC H6 2.790 2.490 3.090 2.410 2.410 2.410 0.080 1 0 "[ ]" 1
100 1 9 DC H1' 1 10 DC Q5' 5.140 4.840 5.440 4.018 4.018 4.018 0.822 1 1 [+] 1
101 1 10 DC H1' 1 10 DC H2' 2.950 2.650 3.250 3.002 3.002 3.002 . 0 0 "[ ]" 1
102 1 10 DC H2' 1 10 DC H5 5.090 3.470 5.200 4.246 4.246 4.246 . 0 0 "[ ]" 1
103 1 10 DC H2' 1 10 DC H6 2.320 2.020 2.620 1.985 1.985 1.985 0.035 1 0 "[ ]" 1
104 1 10 DC H1' 1 10 DC H2'' 2.190 . 2.490 2.307 2.307 2.307 . 0 0 "[ ]" 1
105 1 10 DC H1' 1 10 DC H3' 4.180 3.840 4.520 3.861 3.861 3.861 . 0 0 "[ ]" 1
106 1 10 DC H2' 1 10 DC H3' 2.340 2.040 2.640 2.272 2.272 2.272 . 0 0 "[ ]" 1
107 1 10 DC H2'' 1 10 DC H3' 2.730 2.430 3.030 2.750 2.750 2.750 . 0 0 "[ ]" 1
108 1 10 DC H3' 1 10 DC H6 3.670 3.370 3.970 3.836 3.836 3.836 . 0 0 "[ ]" 1
109 1 10 DC H2' 1 10 DC H4' 3.560 3.260 3.860 3.893 3.893 3.893 0.033 1 0 "[ ]" 1
110 1 10 DC H4' 1 10 DC H6 4.540 4.240 4.840 4.825 4.825 4.825 . 0 0 "[ ]" 1
111 1 10 DC H1' 1 10 DC H6 3.410 3.110 3.710 3.738 3.738 3.738 0.028 1 0 "[ ]" 1
112 1 10 DC H2'' 1 10 DC Q5' 4.440 3.400 5.480 4.467 4.467 4.467 . 0 0 "[ ]" 1
113 1 10 DC Q5' 1 10 DC H6 5.150 4.760 5.540 4.242 4.242 4.242 0.518 1 1 [+] 1
114 1 10 DC H1' 1 11 DG H8 4.030 3.730 4.330 4.120 4.120 4.120 . 0 0 "[ ]" 1
115 1 10 DC H2' 1 11 DG H8 3.570 3.270 3.870 3.723 3.723 3.723 . 0 0 "[ ]" 1
116 1 10 DC H2'' 1 11 DG H8 2.600 2.300 2.900 2.288 2.288 2.288 0.012 1 0 "[ ]" 1
117 1 10 DC H6 1 11 DG H8 4.900 4.600 5.400 5.344 5.344 5.344 . 0 0 "[ ]" 1
118 1 11 DG H3' 1 11 DG H8 4.790 3.920 5.200 4.152 4.152 4.152 . 0 0 "[ ]" 1
119 1 11 DG H4' 1 11 DG H8 4.500 4.000 5.000 4.810 4.810 4.810 . 0 0 "[ ]" 1
120 1 11 DG H1' 1 11 DG H8 3.890 3.250 4.200 3.880 3.880 3.880 . 0 0 "[ ]" 1
121 1 11 DG H8 1 12 DC H5 4.140 3.840 4.440 4.052 4.052 4.052 . 0 0 "[ ]" 1
122 1 11 DG H8 1 12 DC H6 4.820 4.440 5.400 5.407 5.407 5.407 0.007 1 0 "[ ]" 1
123 1 12 DC H1' 1 12 DC H2' 3.330 2.970 3.700 3.013 3.013 3.013 . 0 0 "[ ]" 1
124 1 12 DC H2' 1 12 DC H5 4.180 3.750 4.610 4.239 4.239 4.239 . 0 0 "[ ]" 1
125 1 12 DC H2'' 1 12 DC H3' 2.840 2.540 3.140 2.734 2.734 2.734 . 0 0 "[ ]" 1
126 1 12 DC H2' 1 12 DC H4' 4.040 3.700 4.380 3.898 3.898 3.898 . 0 0 "[ ]" 1
127 1 12 DC H5' 1 12 DC H6 4.700 4.080 5.200 4.078 4.078 4.078 0.002 1 0 "[ ]" 1
128 1 12 DC H1' 1 13 DG H8 4.920 4.670 5.170 4.616 4.616 4.616 0.054 1 0 "[ ]" 1
129 1 12 DC H2' 1 13 DG H8 3.380 3.080 4.180 3.962 3.962 3.962 . 0 0 "[ ]" 1
130 1 13 DG H1' 1 13 DG H2' 3.200 2.900 3.500 3.011 3.011 3.011 . 0 0 "[ ]" 1
131 1 13 DG H3' 1 13 DG H8 4.500 4.200 4.800 4.229 4.229 4.229 . 0 0 "[ ]" 1
132 1 13 DG H1' 1 13 DG H4' 3.460 3.160 3.760 3.419 3.419 3.419 . 0 0 "[ ]" 1
133 1 13 DG H1' 1 13 DG H8 4.860 3.560 5.200 3.887 3.887 3.887 . 0 0 "[ ]" 1
134 1 8 DT H1' 1 9 DC H6 5.000 5.000 15.000 5.472 5.472 5.472 . 0 0 "[ ]" 1
135 1 8 DT H2' 1 9 DC H6 5.000 5.000 15.000 6.568 6.568 6.568 . 0 0 "[ ]" 1
136 1 8 DT H2'' 1 9 DC H6 5.000 5.000 15.000 6.030 6.030 6.030 . 0 0 "[ ]" 1
137 1 8 DT H3' 1 9 DC H6 5.000 5.000 15.000 4.983 4.983 4.983 0.017 1 0 "[ ]" 1
138 1 8 DT H1' 1 9 DC H5 5.000 5.000 15.000 5.065 5.065 5.065 . 0 0 "[ ]" 1
139 1 8 DT H2' 1 9 DC H5 5.000 5.000 15.000 7.165 7.165 7.165 . 0 0 "[ ]" 1
140 1 8 DT H2'' 1 9 DC H5 5.000 5.000 15.000 6.436 6.436 6.436 . 0 0 "[ ]" 1
141 1 5 DG H1' 1 6 DT Q5' 5.000 5.000 15.000 4.642 4.642 4.642 0.358 1 0 "[ ]" 1
142 1 5 DG H1' 1 7 P H5' 5.000 5.000 15.000 4.988 4.988 4.988 0.012 1 0 "[ ]" 1
143 1 5 DG H1' 1 7 P H3' 5.000 5.000 15.000 7.282 7.282 7.282 . 0 0 "[ ]" 1
144 1 5 DG H1' 1 7 P H2' 5.000 5.000 15.000 5.950 5.950 5.950 . 0 0 "[ ]" 1
145 1 5 DG H8 1 7 P H3' 5.000 5.000 15.000 9.724 9.724 9.724 . 0 0 "[ ]" 1
146 1 5 DG H8 1 6 DT H3' 5.000 5.000 15.000 6.650 6.650 6.650 . 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 42
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 0.591
_Distance_constraint_stats_list.Viol_max 0.155
_Distance_constraint_stats_list.Viol_rms 0.0347
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0141
_Distance_constraint_stats_list.Viol_average_violations_only 0.0657
_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 DC 0.000 0.000 . 0 "[ ]"
1 2 DG 0.000 0.000 . 0 "[ ]"
1 3 DC 0.020 0.020 1 0 "[ ]"
1 4 DG 0.000 0.000 . 0 "[ ]"
1 5 DG 0.000 0.000 . 0 "[ ]"
1 6 DT 0.134 0.072 1 0 "[ ]"
1 7 P 0.325 0.155 1 0 "[ ]"
1 9 DC 0.000 0.000 . 0 "[ ]"
1 10 DC 0.000 0.000 . 0 "[ ]"
1 11 DG 0.083 0.066 1 0 "[ ]"
1 12 DC 0.093 0.085 1 0 "[ ]"
1 13 DG 0.007 0.007 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 DC H1' 1 1 DC H2'' 2.280 . 2.580 2.327 2.327 2.327 . 0 0 "[ ]" 2
2 1 1 DC H2'' 1 1 DC H6 3.100 . 4.450 3.559 3.559 3.559 . 0 0 "[ ]" 2
3 1 1 DC H1' 1 1 DC H4' 2.920 2.620 3.720 3.464 3.464 3.464 . 0 0 "[ ]" 2
4 1 1 DC H1' 1 1 DC H6 2.720 2.260 4.180 3.754 3.754 3.754 . 0 0 "[ ]" 2
5 1 2 DG H1' 1 2 DG H3' 4.480 3.710 5.200 3.822 3.822 3.822 . 0 0 "[ ]" 2
6 1 2 DG H3' 1 2 DG H5'' 2.790 2.390 3.190 2.486 2.486 2.486 . 0 0 "[ ]" 2
7 1 2 DG H2' 1 2 DG H4' 4.300 3.620 4.980 3.858 3.858 3.858 . 0 0 "[ ]" 2
8 1 2 DG H2'' 1 2 DG H4' 3.850 3.490 4.210 3.954 3.954 3.954 . 0 0 "[ ]" 2
9 1 2 DG H2' 1 3 DC H5 3.270 2.980 3.560 3.212 3.212 3.212 . 0 0 "[ ]" 2
10 1 2 DG H2'' 1 3 DC H5 2.950 2.650 3.250 2.886 2.886 2.886 . 0 0 "[ ]" 2
11 1 2 DG H3' 1 3 DC H6 4.800 4.500 5.100 4.731 4.731 4.731 . 0 0 "[ ]" 2
12 1 3 DC H2' 1 3 DC H6 2.350 2.050 2.650 2.030 2.030 2.030 0.020 1 0 "[ ]" 2
13 1 4 DG Q2' 1 4 DG H4' 3.460 3.160 3.760 3.467 3.467 3.467 . 0 0 "[ ]" 2
14 1 5 DG Q2' 1 5 DG H3' 2.260 . 2.560 2.183 2.183 2.183 . 0 0 "[ ]" 2
15 1 5 DG Q2' 1 5 DG H4' 3.580 3.280 3.880 3.482 3.482 3.482 . 0 0 "[ ]" 2
16 1 5 DG H1' 1 5 DG H8 4.200 3.510 4.890 3.890 3.890 3.890 . 0 0 "[ ]" 2
17 1 6 DT H2' 1 6 DT H6 2.470 2.270 2.770 2.198 2.198 2.198 0.072 1 0 "[ ]" 2
18 1 6 DT H3' 1 6 DT H6 3.960 3.340 4.210 3.793 3.793 3.793 . 0 0 "[ ]" 2
19 1 6 DT Q5' 1 7 P H8 3.470 3.170 3.770 3.832 3.832 3.832 0.062 1 0 "[ ]" 2
20 1 6 DT H2' 1 7 P H8 3.700 3.400 4.000 3.914 3.914 3.914 . 0 0 "[ ]" 2
21 1 7 P H2' 1 7 P H8 2.320 . 2.640 2.596 2.596 2.596 . 0 0 "[ ]" 2
22 1 7 P H2'' 1 7 P H8 3.200 2.700 3.900 4.008 4.008 4.008 0.108 1 0 "[ ]" 2
23 1 7 P H3' 1 7 P H5' 3.770 3.310 4.230 3.682 3.682 3.682 . 0 0 "[ ]" 2
24 1 7 P H2'' 1 7 P H4' 3.890 3.580 4.200 4.024 4.024 4.024 . 0 0 "[ ]" 2
25 1 7 P H3' 1 7 P H5'' 2.900 2.600 3.200 2.445 2.445 2.445 0.155 1 0 "[ ]" 2
26 1 9 DC H1' 1 9 DC H2' 2.750 2.450 3.050 3.002 3.002 3.002 . 0 0 "[ ]" 2
27 1 9 DC H1' 1 9 DC H2'' 2.300 . 2.600 2.307 2.307 2.307 . 0 0 "[ ]" 2
28 1 9 DC H6 1 10 DC H5 4.330 3.970 4.690 4.061 4.061 4.061 . 0 0 "[ ]" 2
29 1 9 DC H2' 1 10 DC H6 3.710 3.410 4.010 3.787 3.787 3.787 . 0 0 "[ ]" 2
30 1 10 DC H2'' 1 10 DC H6 2.960 2.740 4.180 3.497 3.497 3.497 . 0 0 "[ ]" 2
31 1 10 DC H1' 1 10 DC H4' 2.660 2.360 3.960 3.120 3.120 3.120 . 0 0 "[ ]" 2
32 1 10 DC H2'' 1 10 DC H4' 3.730 3.280 4.180 3.838 3.838 3.838 . 0 0 "[ ]" 2
33 1 10 DC H3' 1 11 DG H8 4.500 4.200 4.800 4.504 4.504 4.504 . 0 0 "[ ]" 2
34 1 11 DG H1' 1 11 DG H3' 4.080 3.480 4.680 3.873 3.873 3.873 . 0 0 "[ ]" 2
35 1 11 DG H2' 1 11 DG H4' 3.460 3.160 3.760 3.826 3.826 3.826 0.066 1 0 "[ ]" 2
36 1 11 DG H2'' 1 11 DG H4' 3.650 3.350 3.950 3.967 3.967 3.967 0.017 1 0 "[ ]" 2
37 1 11 DG H2' 1 12 DC H5 3.350 3.050 3.650 3.185 3.185 3.185 . 0 0 "[ ]" 2
38 1 11 DG H2'' 1 12 DC H5 3.040 2.740 3.340 2.899 2.899 2.899 . 0 0 "[ ]" 2
39 1 11 DG H3' 1 12 DC H6 4.800 4.500 5.100 4.762 4.762 4.762 . 0 0 "[ ]" 2
40 1 12 DC H2' 1 12 DC H6 2.440 2.140 2.740 2.055 2.055 2.055 0.085 1 0 "[ ]" 2
41 1 12 DC H1' 1 12 DC H2'' 2.330 2.030 2.630 2.315 2.315 2.315 . 0 0 "[ ]" 2
42 1 12 DC H3' 1 13 DG H8 4.500 4.250 4.750 4.757 4.757 4.757 0.007 1 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 27
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.617
_Distance_constraint_stats_list.Viol_max 0.459
_Distance_constraint_stats_list.Viol_rms 0.0895
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0229
_Distance_constraint_stats_list.Viol_average_violations_only 0.1235
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 DG 0.000 0.000 . 0 "[ ]"
1 3 DC 0.000 0.000 . 0 "[ ]"
1 4 DG 0.000 0.000 . 0 "[ ]"
1 5 DG 0.000 0.000 . 0 "[ ]"
1 6 DT 0.000 0.000 . 0 "[ ]"
1 7 P 0.000 0.000 . 0 "[ ]"
1 9 DC 0.064 0.064 1 0 "[ ]"
1 10 DC 0.459 0.459 1 0 "[ ]"
1 11 DG 0.071 0.057 1 0 "[ ]"
1 12 DC 0.071 0.057 1 0 "[ ]"
1 13 DG 0.024 0.024 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 2 DG H1' 1 2 DG H4' 2.770 2.470 3.770 3.210 3.210 3.210 . 0 0 "[ ]" 3
2 1 2 DG H3' 1 2 DG H4' 2.330 2.030 2.930 2.803 2.803 2.803 . 0 0 "[ ]" 3
3 1 2 DG H1' 1 3 DC H5' 2.930 2.630 3.230 3.046 3.046 3.046 . 0 0 "[ ]" 3
4 1 3 DC H2'' 1 3 DC H3' 2.740 2.440 3.040 2.739 2.739 2.739 . 0 0 "[ ]" 3
5 1 4 DG H1' 1 5 DG H5' 4.860 3.760 5.200 4.145 4.145 4.145 . 0 0 "[ ]" 3
6 1 5 DG H5' 1 5 DG H8 4.600 4.070 5.130 4.402 4.402 4.402 . 0 0 "[ ]" 3
7 1 6 DT H2' 1 6 DT H3' 2.450 2.150 2.750 2.286 2.286 2.286 . 0 0 "[ ]" 3
8 1 7 P H1' 1 7 P H3' 4.710 3.590 5.200 3.847 3.847 3.847 . 0 0 "[ ]" 3
9 1 7 P H1' 1 7 P H4' 2.880 2.580 3.680 3.400 3.400 3.400 . 0 0 "[ ]" 3
10 1 9 DC H2' 1 9 DC H3' 2.830 2.230 3.130 2.293 2.293 2.293 . 0 0 "[ ]" 3
11 1 9 DC H3' 1 9 DC H4' 2.620 . 3.200 2.769 2.769 2.769 . 0 0 "[ ]" 3
12 1 9 DC H3' 1 9 DC H5' 3.060 2.460 3.860 2.396 2.396 2.396 0.064 1 0 "[ ]" 3
13 1 9 DC H3' 1 9 DC H5'' 3.460 2.580 3.850 2.630 2.630 2.630 . 0 0 "[ ]" 3
14 1 9 DC H1' 1 9 DC H6 3.420 3.080 3.760 3.738 3.738 3.738 . 0 0 "[ ]" 3
15 1 9 DC H2' 1 10 DC H5 3.090 2.790 3.390 3.204 3.204 3.204 . 0 0 "[ ]" 3
16 1 10 DC H3' 1 10 DC H4' 2.370 2.070 2.970 2.848 2.848 2.848 . 0 0 "[ ]" 3
17 1 10 DC H1' 1 10 DC Q5' 4.710 3.730 5.700 4.322 4.322 4.322 . 0 0 "[ ]" 3
18 1 10 DC H3' 1 10 DC Q5' 3.080 2.780 3.380 2.321 2.321 2.321 0.459 1 0 "[ ]" 3
19 1 11 DG H1' 1 12 DC H5' 3.000 2.700 3.300 3.315 3.315 3.315 0.015 1 0 "[ ]" 3
20 1 12 DC H2'' 1 12 DC H4' 3.330 2.960 4.190 3.889 3.889 3.889 . 0 0 "[ ]" 3
21 1 12 DC H4' 1 12 DC H6 3.930 3.340 5.020 4.619 4.619 4.619 . 0 0 "[ ]" 3
22 1 12 DC H5'' 1 12 DC H6 5.170 3.630 5.210 4.542 4.542 4.542 . 0 0 "[ ]" 3
23 1 12 DC H2'' 1 13 DG H8 3.290 2.090 3.590 2.701 2.701 2.701 . 0 0 "[ ]" 3
24 1 13 DG H2'' 1 13 DG H8 3.100 2.770 3.930 3.586 3.586 3.586 . 0 0 "[ ]" 3
25 1 13 DG H3' 1 13 DG Q5' 3.620 2.340 4.400 2.316 2.316 2.316 0.024 1 0 "[ ]" 3
26 1 2 DG H2'' 1 3 DC H5'' 4.100 3.430 4.770 4.671 4.671 4.671 . 0 0 "[ ]" 3
27 1 11 DG H2'' 1 12 DC H5'' 3.950 3.300 4.600 4.657 4.657 4.657 0.057 1 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 68
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 2.628
_Distance_constraint_stats_list.Viol_max 0.817
_Distance_constraint_stats_list.Viol_rms 0.1416
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0386
_Distance_constraint_stats_list.Viol_average_violations_only 0.1314
_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 DC 0.100 0.065 1 0 "[ ]"
1 2 DG 0.127 0.065 1 0 "[ ]"
1 3 DC 0.069 0.054 1 0 "[ ]"
1 4 DG 0.817 0.817 1 1 [+]
1 5 DG 1.850 0.817 1 1 [+]
1 6 DT 0.965 0.810 1 1 [+]
1 7 P 0.195 0.155 1 0 "[ ]"
1 8 DT 0.015 0.015 1 0 "[ ]"
1 9 DC 0.037 0.037 1 0 "[ ]"
1 10 DC 0.042 0.042 1 0 "[ ]"
1 11 DG 0.153 0.074 1 0 "[ ]"
1 12 DC 0.170 0.074 1 0 "[ ]"
1 13 DG 0.107 0.107 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 DC H4' 1 1 DC H6 5.200 4.600 5.200 4.564 4.564 4.564 0.036 1 0 "[ ]" 4
2 1 1 DC H1' 1 2 DG H5'' 3.960 2.990 4.930 4.995 4.995 4.995 0.065 1 0 "[ ]" 4
3 1 2 DG H1' 1 2 DG H2' 2.800 2.590 3.010 3.016 3.016 3.016 0.006 1 0 "[ ]" 4
4 1 2 DG H2' 1 2 DG H8 2.421 2.121 2.721 2.190 2.190 2.190 . 0 0 "[ ]" 4
5 1 2 DG H1' 1 2 DG H2'' 2.300 . 2.600 2.330 2.330 2.330 . 0 0 "[ ]" 4
6 1 2 DG H2'' 1 2 DG H8 3.530 3.230 3.830 3.597 3.597 3.597 . 0 0 "[ ]" 4
7 1 2 DG H1' 1 3 DC H5'' 3.710 3.250 4.670 4.724 4.724 4.724 0.054 1 0 "[ ]" 4
8 1 2 DG H1' 1 3 DC H6 3.260 2.960 3.560 3.452 3.452 3.452 . 0 0 "[ ]" 4
9 1 2 DG H2' 1 3 DC H6 3.000 2.700 4.000 3.702 3.702 3.702 . 0 0 "[ ]" 4
10 1 2 DG H2'' 1 3 DC H6 2.660 2.160 2.960 2.158 2.158 2.158 0.002 1 0 "[ ]" 4
11 1 3 DC H1' 1 3 DC H2'' 2.290 . 2.590 2.306 2.306 2.306 . 0 0 "[ ]" 4
12 1 3 DC H1' 1 3 DC H3' 4.020 3.580 4.450 3.897 3.897 3.897 . 0 0 "[ ]" 4
13 1 3 DC H2' 1 3 DC H3' 2.380 2.080 2.680 2.284 2.284 2.284 . 0 0 "[ ]" 4
14 1 3 DC H3' 1 3 DC H6 3.460 3.160 3.760 3.773 3.773 3.773 0.013 1 0 "[ ]" 4
15 1 3 DC H1' 1 3 DC H4' 2.790 2.490 4.090 3.284 3.284 3.284 . 0 0 "[ ]" 4
16 1 3 DC H2'' 1 3 DC H4' 3.690 3.390 3.990 3.902 3.902 3.902 . 0 0 "[ ]" 4
17 1 3 DC H4' 1 3 DC H6 4.840 4.470 5.200 4.665 4.665 4.665 . 0 0 "[ ]" 4
18 1 3 DC H1' 1 3 DC H6 3.630 3.330 3.930 3.739 3.739 3.739 . 0 0 "[ ]" 4
19 1 3 DC H5' 1 3 DC H6 3.940 3.640 4.240 3.953 3.953 3.953 . 0 0 "[ ]" 4
20 1 3 DC H5'' 1 3 DC H6 4.350 3.910 4.780 4.619 4.619 4.619 . 0 0 "[ ]" 4
21 1 3 DC H1' 1 4 DG H5' 4.040 3.370 4.710 3.814 3.814 3.814 . 0 0 "[ ]" 4
22 1 4 DG H1' 1 4 DG H5'' 4.850 4.550 5.150 5.007 5.007 5.007 . 0 0 "[ ]" 4
23 1 4 DG Q2' 1 5 DG H8 3.780 3.480 4.080 2.663 2.663 2.663 0.817 1 1 [+] 4
24 1 5 DG Q2' 1 5 DG H8 2.770 2.470 3.070 2.247 2.247 2.247 0.223 1 0 "[ ]" 4
25 1 5 DG Q2' 1 6 DT H4' 5.380 5.000 5.760 5.006 5.006 5.006 . 0 0 "[ ]" 4
26 1 5 DG Q2' 1 6 DT Q5' 4.000 3.600 4.400 2.790 2.790 2.790 0.810 1 1 [+] 4
27 1 6 DT H2'' 1 6 DT H4' 4.300 3.930 4.680 3.955 3.955 3.955 . 0 0 "[ ]" 4
28 1 6 DT H2'' 1 6 DT H6 3.530 3.230 3.930 3.741 3.741 3.741 . 0 0 "[ ]" 4
29 1 6 DT H2'' 1 7 P H8 3.440 3.140 3.740 3.895 3.895 3.895 0.155 1 0 "[ ]" 4
30 1 7 P H1' 1 7 P H2'' 1.930 . 2.250 2.290 2.290 2.290 0.040 1 0 "[ ]" 4
31 1 7 P H5' 1 7 P H8 5.000 3.770 5.200 4.108 4.108 4.108 . 0 0 "[ ]" 4
32 1 7 P H1' 1 8 DT H5'' 3.920 2.890 5.200 4.385 4.385 4.385 . 0 0 "[ ]" 4
33 1 7 P H1' 1 8 DT H6 3.930 2.840 5.020 3.665 3.665 3.665 . 0 0 "[ ]" 4
34 1 7 P H2'' 1 8 DT H6 2.300 . 2.670 2.299 2.299 2.299 . 0 0 "[ ]" 4
35 1 8 DT H1' 1 8 DT H2'' 2.260 . 2.560 2.313 2.313 2.313 . 0 0 "[ ]" 4
36 1 8 DT H2'' 1 8 DT H6 2.720 2.060 3.880 3.895 3.895 3.895 0.015 1 0 "[ ]" 4
37 1 8 DT H5'' 1 8 DT H6 4.690 3.960 5.000 4.152 4.152 4.152 . 0 0 "[ ]" 4
38 1 8 DT H4' 1 9 DC H1' 3.620 3.290 3.950 3.492 3.492 3.492 . 0 0 "[ ]" 4
39 1 8 DT H4' 1 9 DC H5 3.630 3.330 4.230 3.934 3.934 3.934 . 0 0 "[ ]" 4
40 1 9 DC H2' 1 9 DC H5 4.240 2.920 5.200 4.242 4.242 4.242 . 0 0 "[ ]" 4
41 1 9 DC H2'' 1 9 DC H3' 3.440 2.540 3.840 2.675 2.675 2.675 . 0 0 "[ ]" 4
42 1 9 DC H2'' 1 9 DC H4' 3.610 3.310 3.910 3.947 3.947 3.947 0.037 1 0 "[ ]" 4
43 1 9 DC H5 1 9 DC H5'' 4.510 4.020 5.000 4.917 4.917 4.917 . 0 0 "[ ]" 4
44 1 10 DC H1' 1 11 DG H5'' 4.500 3.800 5.200 5.242 5.242 5.242 0.042 1 0 "[ ]" 4
45 1 11 DG H1' 1 11 DG H2' 2.400 2.100 3.200 3.005 3.005 3.005 . 0 0 "[ ]" 4
46 1 11 DG H2' 1 11 DG H8 2.470 2.170 2.770 2.265 2.265 2.265 . 0 0 "[ ]" 4
47 1 11 DG H1' 1 11 DG H2'' 2.240 . 2.540 2.315 2.315 2.315 . 0 0 "[ ]" 4
48 1 11 DG H2'' 1 11 DG H8 3.710 3.410 4.010 3.769 3.769 3.769 . 0 0 "[ ]" 4
49 1 11 DG H1' 1 11 DG H4' 3.090 2.790 3.390 3.403 3.403 3.403 0.013 1 0 "[ ]" 4
50 1 11 DG H5' 1 11 DG H8 4.980 3.890 5.200 3.980 3.980 3.980 . 0 0 "[ ]" 4
51 1 11 DG H5'' 1 11 DG H8 4.160 3.810 4.510 4.534 4.534 4.534 0.024 1 0 "[ ]" 4
52 1 11 DG H1' 1 12 DC H5'' 4.150 3.070 5.200 4.926 4.926 4.926 . 0 0 "[ ]" 4
53 1 11 DG H1' 1 12 DC H6 3.520 3.220 3.820 3.604 3.604 3.604 . 0 0 "[ ]" 4
54 1 11 DG H2' 1 12 DC H6 3.750 3.450 4.050 3.772 3.772 3.772 . 0 0 "[ ]" 4
55 1 11 DG H2'' 1 12 DC H6 2.640 2.340 2.940 2.266 2.266 2.266 0.074 1 0 "[ ]" 4
56 1 12 DC H2'' 1 12 DC H6 2.720 2.420 3.520 3.588 3.588 3.588 0.068 1 0 "[ ]" 4
57 1 12 DC H1' 1 12 DC H3' 3.830 3.530 4.130 3.900 3.900 3.900 . 0 0 "[ ]" 4
58 1 12 DC H2' 1 12 DC H3' 2.430 2.130 2.730 2.268 2.268 2.268 . 0 0 "[ ]" 4
59 1 12 DC H3' 1 12 DC H6 3.420 3.120 3.720 3.748 3.748 3.748 0.028 1 0 "[ ]" 4
60 1 12 DC H1' 1 12 DC H4' 2.770 2.470 4.070 3.270 3.270 3.270 . 0 0 "[ ]" 4
61 1 12 DC H1' 1 12 DC H6 3.740 3.440 4.040 3.724 3.724 3.724 . 0 0 "[ ]" 4
62 1 13 DG H2' 1 13 DG H8 2.370 2.270 2.670 2.163 2.163 2.163 0.107 1 0 "[ ]" 4
63 1 13 DG H1' 1 13 DG H2'' 2.400 2.100 2.700 2.312 2.312 2.312 . 0 0 "[ ]" 4
64 1 13 DG H2' 1 13 DG H3' 2.480 2.180 2.780 2.301 2.301 2.301 . 0 0 "[ ]" 4
65 1 13 DG H2'' 1 13 DG H3' 2.640 2.340 2.940 2.706 2.706 2.706 . 0 0 "[ ]" 4
66 1 13 DG H2' 1 13 DG H4' 4.050 3.360 4.750 3.870 3.870 3.870 . 0 0 "[ ]" 4
67 1 13 DG H2'' 1 13 DG H4' 3.780 3.480 4.080 3.995 3.995 3.995 . 0 0 "[ ]" 4
68 1 13 DG H3' 1 13 DG H4' 2.720 . 3.450 2.765 2.765 2.765 . 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 25
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 0.257
_Distance_constraint_stats_list.Viol_max 0.047
_Distance_constraint_stats_list.Viol_rms 0.0144
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0103
_Distance_constraint_stats_list.Viol_average_violations_only 0.0198
_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 DC 0.032 0.019 1 0 "[ ]"
1 2 DG 0.042 0.037 1 0 "[ ]"
1 3 DC 0.058 0.035 1 0 "[ ]"
1 4 DG 0.038 0.030 1 0 "[ ]"
1 5 DG 0.088 0.047 1 0 "[ ]"
1 9 DC 0.088 0.047 1 0 "[ ]"
1 10 DC 0.038 0.030 1 0 "[ ]"
1 11 DG 0.058 0.035 1 0 "[ ]"
1 12 DC 0.042 0.037 1 0 "[ ]"
1 13 DG 0.032 0.019 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 DC N4 1 13 DG O6 2.910 2.860 2.960 2.847 2.847 2.847 0.013 1 0 "[ ]" 5
2 1 1 DC N3 1 13 DG N1 2.950 2.900 3.000 2.937 2.937 2.937 . 0 0 "[ ]" 5
3 1 1 DC O2 1 13 DG N2 2.860 2.810 2.910 2.929 2.929 2.929 0.019 1 0 "[ ]" 5
4 1 1 DC N3 1 13 DG N2 3.650 3.600 3.700 3.670 3.670 3.670 . 0 0 "[ ]" 5
5 1 1 DC O2 1 13 DG O6 5.420 5.370 5.470 5.370 5.370 5.370 . 0 0 "[ ]" 5
6 1 2 DG O6 1 12 DC N4 2.910 2.860 2.960 2.864 2.864 2.864 . 0 0 "[ ]" 5
7 1 2 DG N1 1 12 DC N3 2.950 2.900 3.000 2.896 2.896 2.896 0.004 1 0 "[ ]" 5
8 1 2 DG N2 1 12 DC O2 2.860 2.810 2.910 2.809 2.809 2.809 0.001 1 0 "[ ]" 5
9 1 2 DG N2 1 12 DC N3 3.650 3.600 3.700 3.633 3.633 3.633 . 0 0 "[ ]" 5
10 1 2 DG O6 1 12 DC O2 5.420 5.370 5.470 5.333 5.333 5.333 0.037 1 0 "[ ]" 5
11 1 3 DC N4 1 11 DG O6 2.910 2.860 2.960 2.965 2.965 2.965 0.005 1 0 "[ ]" 5
12 1 3 DC N3 1 11 DG N1 2.950 2.900 3.000 2.933 2.933 2.933 . 0 0 "[ ]" 5
13 1 3 DC O2 1 11 DG N2 2.860 2.810 2.910 2.792 2.792 2.792 0.018 1 0 "[ ]" 5
14 1 3 DC N3 1 11 DG N2 3.650 3.600 3.700 3.654 3.654 3.654 . 0 0 "[ ]" 5
15 1 3 DC O2 1 11 DG O6 5.420 5.370 5.470 5.335 5.335 5.335 0.035 1 0 "[ ]" 5
16 1 4 DG O6 1 10 DC N4 2.910 2.860 2.960 2.830 2.830 2.830 0.030 1 0 "[ ]" 5
17 1 4 DG N1 1 10 DC N3 2.950 2.900 3.000 2.935 2.935 2.935 . 0 0 "[ ]" 5
18 1 4 DG N2 1 10 DC O2 2.860 2.810 2.910 2.919 2.919 2.919 0.009 1 0 "[ ]" 5
19 1 4 DG N2 1 10 DC N3 3.650 3.600 3.700 3.646 3.646 3.646 . 0 0 "[ ]" 5
20 1 4 DG O6 1 10 DC O2 5.420 5.370 5.470 5.408 5.408 5.408 . 0 0 "[ ]" 5
21 1 5 DG O6 1 9 DC N4 2.910 2.810 3.010 2.836 2.836 2.836 . 0 0 "[ ]" 5
22 1 5 DG N1 1 9 DC N3 2.950 2.850 3.050 2.987 2.987 2.987 . 0 0 "[ ]" 5
23 1 5 DG N2 1 9 DC O2 2.860 2.760 2.960 3.007 3.007 3.007 0.047 1 0 "[ ]" 5
24 1 5 DG N2 1 9 DC N3 3.650 3.550 3.750 3.777 3.777 3.777 0.027 1 0 "[ ]" 5
25 1 5 DG O6 1 9 DC O2 5.420 5.320 5.520 5.306 5.306 5.306 0.014 1 0 "[ ]" 5
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