NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397861 |
1t4x   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t4x
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 232
_Distance_constraint_stats_list.Viol_count 567
_Distance_constraint_stats_list.Viol_total 430.857
_Distance_constraint_stats_list.Viol_max 0.197
_Distance_constraint_stats_list.Viol_rms 0.0349
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0129
_Distance_constraint_stats_list.Viol_average_violations_only 0.0633
_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 C 2.602 0.082 7 0 "[ . 1 ]"
1 2 G 9.225 0.196 10 0 "[ . 1 ]"
1 3 C 5.588 0.167 1 0 "[ . 1 ]"
1 4 G 5.614 0.167 1 0 "[ . 1 ]"
1 5 C 3.694 0.104 7 0 "[ . 1 ]"
1 6 G 2.030 0.104 7 0 "[ . 1 ]"
2 1 C 2.541 0.079 10 0 "[ . 1 ]"
2 2 G 9.171 0.197 9 0 "[ . 1 ]"
2 3 C 5.719 0.164 7 0 "[ . 1 ]"
2 4 G 5.583 0.158 2 0 "[ . 1 ]"
2 5 C 3.729 0.106 7 0 "[ . 1 ]"
2 6 G 2.114 0.106 7 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 C H1' 1 1 C H6 3.690 3.170 4.210 3.603 3.590 3.613 . 0 0 "[ . 1 ]" 1
2 1 1 C H1' 1 1 C H2' 3.640 3.120 4.160 3.043 3.038 3.049 0.082 7 0 "[ . 1 ]" 1
3 1 1 C H2' 1 1 C H6 3.410 2.930 3.890 3.182 3.129 3.239 . 0 0 "[ . 1 ]" 1
4 1 1 C H1' 1 1 C H3' 3.750 3.210 4.290 3.987 3.968 4.000 . 0 0 "[ . 1 ]" 1
5 1 1 C H3' 1 1 C H6 3.910 3.350 4.470 4.366 4.348 4.384 . 0 0 "[ . 1 ]" 1
6 1 1 C H1' 1 1 C H4' 3.730 3.200 4.260 3.696 3.672 3.712 . 0 0 "[ . 1 ]" 1
7 1 1 C H3' 1 1 C H4' 2.990 2.010 3.970 2.634 2.630 2.638 . 0 0 "[ . 1 ]" 1
8 1 1 C H1' 1 1 C H5' 4.500 3.850 5.150 4.521 4.494 4.558 . 0 0 "[ . 1 ]" 1
9 1 1 C H1' 1 1 C H5'' 4.500 3.850 5.150 5.077 5.063 5.083 . 0 0 "[ . 1 ]" 1
10 1 1 C H2' 1 1 C H5'' 4.030 3.460 4.600 3.777 3.724 3.797 . 0 0 "[ . 1 ]" 1
11 1 1 C H2' 1 1 C H5' 4.090 3.510 4.670 3.938 3.893 3.975 . 0 0 "[ . 1 ]" 1
12 1 1 C H3' 1 1 C H5' 3.640 3.120 4.160 3.753 3.747 3.759 . 0 0 "[ . 1 ]" 1
13 1 1 C H5 1 1 C H5' 4.810 4.120 5.500 4.369 4.312 4.504 . 0 0 "[ . 1 ]" 1
14 1 1 C H5 1 1 C H5'' 5.050 4.320 5.780 5.669 5.630 5.745 . 0 0 "[ . 1 ]" 1
15 1 1 C H5'' 1 1 C H6 4.130 3.530 4.730 3.540 3.524 3.589 0.006 4 0 "[ . 1 ]" 1
16 1 1 C H1' 1 2 G H3' 4.590 3.930 5.250 4.374 4.310 4.434 . 0 0 "[ . 1 ]" 1
17 1 1 C H1' 1 2 G H5' 4.490 3.850 5.130 4.760 4.657 4.892 . 0 0 "[ . 1 ]" 1
18 1 1 C H4' 1 2 G H1' 4.250 3.640 4.860 3.904 3.891 3.927 . 0 0 "[ . 1 ]" 1
19 1 1 C H4' 1 2 G H3' 4.080 3.500 4.660 4.180 4.101 4.235 . 0 0 "[ . 1 ]" 1
20 1 1 C H4' 1 2 G H8 4.720 4.040 5.400 5.196 5.152 5.241 . 0 0 "[ . 1 ]" 1
21 1 1 C H5'' 1 2 G H1' 4.410 3.790 5.030 4.750 4.679 4.803 . 0 0 "[ . 1 ]" 1
22 1 1 C H5' 1 2 G H1' 4.440 3.810 5.070 3.813 3.799 3.836 0.011 2 0 "[ . 1 ]" 1
23 1 1 C H5'' 1 2 G H4' 5.150 4.410 5.890 5.162 5.103 5.221 . 0 0 "[ . 1 ]" 1
24 1 1 C H5' 1 2 G H4' 5.530 4.740 6.320 4.989 4.959 5.021 . 0 0 "[ . 1 ]" 1
25 1 1 C H5'' 1 2 G H5' 5.030 4.310 5.750 5.757 5.743 5.772 0.022 8 0 "[ . 1 ]" 1
26 1 1 C H5' 1 2 G H5' 5.040 4.320 5.760 5.799 5.792 5.813 0.053 2 0 "[ . 1 ]" 1
27 1 1 C H5' 1 2 G H8 4.330 3.710 4.950 3.738 3.699 3.789 0.011 7 0 "[ . 1 ]" 1
28 1 1 C H5'' 1 2 G H8 4.520 3.880 5.160 5.179 5.167 5.188 0.028 9 0 "[ . 1 ]" 1
29 1 1 C H6 1 2 G H3' 5.050 4.330 5.770 5.836 5.825 5.848 0.078 1 0 "[ . 1 ]" 1
30 1 1 C H6 1 2 G H8 4.430 3.800 5.060 4.669 4.532 4.842 . 0 0 "[ . 1 ]" 1
31 1 2 G H1' 1 2 G H8 2.600 2.230 2.970 2.496 2.492 2.498 . 0 0 "[ . 1 ]" 1
32 1 2 G H1' 1 2 G H2' 3.130 2.680 3.580 2.920 2.911 2.932 . 0 0 "[ . 1 ]" 1
33 1 2 G H2' 1 2 G H8 3.840 3.290 4.390 4.088 4.054 4.136 . 0 0 "[ . 1 ]" 1
34 1 2 G H1' 1 2 G H3' 3.580 3.070 4.090 3.899 3.887 3.912 . 0 0 "[ . 1 ]" 1
35 1 2 G H2' 1 2 G H4' 3.870 3.320 4.420 3.786 3.765 3.806 . 0 0 "[ . 1 ]" 1
36 1 2 G H3' 1 2 G H4' 3.720 3.190 4.250 3.026 3.022 3.029 0.168 1 0 "[ . 1 ]" 1
37 1 2 G H4' 1 2 G H8 4.580 3.920 5.240 5.341 5.322 5.357 0.117 11 0 "[ . 1 ]" 1
38 1 2 G H1' 1 2 G H5' 4.190 3.600 4.780 4.968 4.957 4.976 0.196 10 0 "[ . 1 ]" 1
39 1 2 G H1' 1 3 C H6 4.300 3.680 4.920 4.897 4.856 4.953 0.033 6 0 "[ . 1 ]" 1
40 1 2 G H2' 1 3 C H2' 4.050 3.470 4.630 4.194 4.034 4.469 . 0 0 "[ . 1 ]" 1
41 1 2 G H2' 1 3 C H4' 5.940 5.090 6.790 6.155 6.098 6.216 . 0 0 "[ . 1 ]" 1
42 1 2 G H2' 1 3 C H5' 4.580 3.920 5.240 5.264 5.241 5.276 0.036 4 0 "[ . 1 ]" 1
43 1 2 G H3' 1 3 C H2' 3.620 3.110 4.130 3.242 3.144 3.481 . 0 0 "[ . 1 ]" 1
44 1 2 G H3' 1 3 C H3' 4.220 3.610 4.830 4.342 4.270 4.441 . 0 0 "[ . 1 ]" 1
45 1 2 G H3' 1 3 C H5'' 4.530 3.890 5.170 4.417 4.356 4.467 . 0 0 "[ . 1 ]" 1
46 1 2 G H3' 1 3 C H5' 4.800 4.110 5.490 4.462 4.421 4.512 . 0 0 "[ . 1 ]" 1
47 1 2 G H4' 1 3 C H6 4.490 3.850 5.130 5.277 5.257 5.295 0.165 6 0 "[ . 1 ]" 1
48 1 2 G H5'' 1 3 C H6 4.960 4.250 5.670 5.479 5.372 5.582 . 0 0 "[ . 1 ]" 1
49 1 3 C H1' 1 3 C H6 4.040 3.460 4.620 3.598 3.584 3.610 . 0 0 "[ . 1 ]" 1
50 1 3 C H1' 1 3 C H2' 3.450 2.960 3.940 3.085 3.075 3.088 . 0 0 "[ . 1 ]" 1
51 1 3 C H2' 1 3 C H6 3.440 2.940 3.940 3.189 3.130 3.252 . 0 0 "[ . 1 ]" 1
52 1 3 C H1' 1 3 C H3' 3.860 3.310 4.410 3.816 3.799 3.867 . 0 0 "[ . 1 ]" 1
53 1 3 C H3' 1 3 C H6 4.140 3.540 4.740 4.705 4.582 4.760 0.020 11 0 "[ . 1 ]" 1
54 1 3 C H4' 1 3 C H6 4.760 4.080 5.440 4.436 4.394 4.458 . 0 0 "[ . 1 ]" 1
55 1 3 C H1' 1 3 C H5' 4.880 4.180 5.580 4.564 4.548 4.587 . 0 0 "[ . 1 ]" 1
56 1 3 C H2' 1 3 C H5' 4.220 3.610 4.830 4.493 4.447 4.621 . 0 0 "[ . 1 ]" 1
57 1 3 C H3' 1 3 C H5' 3.710 3.170 4.250 3.643 3.636 3.647 . 0 0 "[ . 1 ]" 1
58 1 3 C H5' 1 3 C H6 4.360 3.740 4.980 4.034 3.964 4.092 . 0 0 "[ . 1 ]" 1
59 1 3 C H5'' 1 3 C H6 4.770 4.090 5.450 4.802 4.711 4.869 . 0 0 "[ . 1 ]" 1
60 1 3 C H1' 1 4 G H2' 4.550 3.900 5.200 5.341 5.296 5.367 0.167 1 0 "[ . 1 ]" 1
61 1 3 C H1' 1 4 G H3' 5.020 4.310 5.730 4.488 4.340 4.651 . 0 0 "[ . 1 ]" 1
62 1 3 C H1' 1 4 G H5'' 4.030 3.460 4.600 3.476 3.434 3.564 0.026 1 0 "[ . 1 ]" 1
63 1 3 C H4' 1 4 G H1' 4.340 3.720 4.960 3.687 3.669 3.730 0.051 11 0 "[ . 1 ]" 1
64 1 3 C H4' 1 4 G H3' 4.430 3.800 5.060 3.989 3.872 4.059 . 0 0 "[ . 1 ]" 1
65 1 3 C H4' 1 4 G H8 4.800 4.110 5.490 4.775 4.691 4.848 . 0 0 "[ . 1 ]" 1
66 1 3 C H5' 1 4 G H3' 5.130 4.400 5.860 5.699 5.578 5.818 . 0 0 "[ . 1 ]" 1
67 1 3 C H5' 1 4 G H5'' 4.420 3.790 5.050 4.802 4.679 4.892 . 0 0 "[ . 1 ]" 1
68 1 3 C H5' 1 4 G H8 4.540 3.900 5.180 3.811 3.805 3.824 0.095 7 0 "[ . 1 ]" 1
69 1 3 C H5'' 1 4 G H8 4.860 4.170 5.550 5.566 5.562 5.572 0.022 6 0 "[ . 1 ]" 1
70 1 4 G H1' 1 4 G H8 2.630 2.250 3.010 2.512 2.497 2.518 . 0 0 "[ . 1 ]" 1
71 1 4 G H1' 1 4 G H2' 3.210 2.750 3.670 2.906 2.901 2.921 . 0 0 "[ . 1 ]" 1
72 1 4 G H2' 1 4 G H8 3.960 3.390 4.530 4.073 4.052 4.088 . 0 0 "[ . 1 ]" 1
73 1 4 G H1' 1 4 G H3' 3.940 3.380 4.500 3.932 3.913 3.949 . 0 0 "[ . 1 ]" 1
74 1 4 G H2' 1 4 G H3' 2.910 2.010 3.810 2.356 2.349 2.364 . 0 0 "[ . 1 ]" 1
75 1 4 G H2' 1 4 G H4' 3.890 3.330 4.450 3.843 3.820 3.866 . 0 0 "[ . 1 ]" 1
76 1 4 G H1' 1 4 G H5'' 4.000 3.430 4.570 4.619 4.613 4.627 0.057 1 0 "[ . 1 ]" 1
77 1 4 G H1' 1 5 C H5 4.080 3.500 4.660 4.022 3.933 4.076 . 0 0 "[ . 1 ]" 1
78 1 4 G H2' 1 5 C H5' 4.830 4.140 5.520 4.980 4.705 5.087 . 0 0 "[ . 1 ]" 1
79 1 4 G H3' 1 5 C H3' 4.450 3.820 5.080 4.539 4.473 4.600 . 0 0 "[ . 1 ]" 1
80 1 4 G H3' 1 5 C H5 4.040 3.460 4.620 3.947 3.880 4.011 . 0 0 "[ . 1 ]" 1
81 1 4 G H3' 1 5 C H5'' 4.480 3.840 5.120 4.637 4.579 4.701 . 0 0 "[ . 1 ]" 1
82 1 4 G H4' 1 5 C H5' 5.560 4.760 6.360 6.349 6.263 6.386 0.026 11 0 "[ . 1 ]" 1
83 1 4 G H5' 1 5 C H5' 5.900 5.060 6.740 6.218 6.164 6.243 . 0 0 "[ . 1 ]" 1
84 1 4 G H5'' 1 5 C H6 4.480 3.840 5.120 5.156 5.134 5.181 0.061 8 0 "[ . 1 ]" 1
85 1 4 G H5' 1 5 C H6 4.900 4.200 5.600 5.689 5.679 5.697 0.097 2 0 "[ . 1 ]" 1
86 1 4 G H8 1 5 C H5 4.620 3.960 5.280 4.151 4.024 4.277 . 0 0 "[ . 1 ]" 1
87 1 5 C H1' 1 5 C H6 3.850 3.300 4.400 3.685 3.667 3.695 . 0 0 "[ . 1 ]" 1
88 1 5 C H1' 1 5 C H2' 3.560 3.050 4.070 3.082 3.079 3.084 . 0 0 "[ . 1 ]" 1
89 1 5 C H2' 1 5 C H5 4.230 3.620 4.840 4.762 4.717 4.820 . 0 0 "[ . 1 ]" 1
90 1 5 C H1' 1 5 C H3' 3.990 3.420 4.560 3.792 3.778 3.817 . 0 0 "[ . 1 ]" 1
91 1 5 C H2' 1 5 C H3' 2.740 2.010 3.470 2.435 2.431 2.440 . 0 0 "[ . 1 ]" 1
92 1 5 C H3' 1 5 C H6 4.020 3.450 4.590 4.562 4.487 4.618 0.028 10 0 "[ . 1 ]" 1
93 1 5 C H1' 1 5 C H4' 3.620 3.100 4.140 3.285 3.231 3.366 . 0 0 "[ . 1 ]" 1
94 1 5 C H4' 1 5 C H6 4.220 3.620 4.820 4.394 4.341 4.426 . 0 0 "[ . 1 ]" 1
95 1 5 C H1' 1 5 C H5' 4.630 3.970 5.290 4.586 4.539 4.607 . 0 0 "[ . 1 ]" 1
96 1 5 C H1' 1 5 C H5'' 4.810 4.120 5.500 4.944 4.924 4.988 . 0 0 "[ . 1 ]" 1
97 1 5 C H2' 1 5 C H5' 4.340 3.720 4.960 3.987 3.870 4.047 . 0 0 "[ . 1 ]" 1
98 1 5 C H3' 1 5 C H5' 3.670 3.140 4.200 3.707 3.701 3.716 . 0 0 "[ . 1 ]" 1
99 1 5 C H1' 1 6 G H3' 4.800 4.110 5.490 5.222 5.022 5.358 . 0 0 "[ . 1 ]" 1
100 1 5 C H3' 1 6 G H4' 4.720 4.040 5.400 5.463 5.438 5.504 0.104 7 0 "[ . 1 ]" 1
101 1 5 C H4' 1 6 G H1' 4.000 3.420 4.580 3.753 3.727 3.803 . 0 0 "[ . 1 ]" 1
102 1 5 C H4' 1 6 G H3' 4.010 3.440 4.580 3.955 3.936 3.990 . 0 0 "[ . 1 ]" 1
103 1 5 C H5'' 1 6 G H1' 3.650 3.130 4.170 4.194 4.182 4.206 0.036 5 0 "[ . 1 ]" 1
104 1 5 C H5' 1 6 G H3' 4.830 4.130 5.530 5.490 5.460 5.519 . 0 0 "[ . 1 ]" 1
105 1 5 C H5' 1 6 G H5'' 4.820 4.130 5.510 4.465 4.427 4.519 . 0 0 "[ . 1 ]" 1
106 1 5 C H5' 1 6 G H5' 5.020 4.310 5.730 5.751 5.737 5.780 0.050 5 0 "[ . 1 ]" 1
107 1 5 C H5' 1 6 G H8 4.570 3.920 5.220 3.859 3.852 3.873 0.068 6 0 "[ . 1 ]" 1
108 1 5 C H5'' 1 6 G H8 4.980 4.260 5.700 5.424 5.326 5.480 . 0 0 "[ . 1 ]" 1
109 1 5 C H6 1 6 G H8 5.100 4.380 5.820 5.582 5.439 5.739 . 0 0 "[ . 1 ]" 1
110 1 6 G H1' 1 6 G H8 2.640 2.260 3.020 2.546 2.531 2.557 . 0 0 "[ . 1 ]" 1
111 1 6 G H1' 1 6 G H2' 3.080 2.650 3.510 2.844 2.835 2.868 . 0 0 "[ . 1 ]" 1
112 1 6 G H2' 1 6 G H8 3.890 3.330 4.450 3.724 3.681 3.812 . 0 0 "[ . 1 ]" 1
113 1 6 G H1' 1 6 G H3' 3.670 3.140 4.200 3.894 3.888 3.899 . 0 0 "[ . 1 ]" 1
114 1 6 G H2' 1 6 G H4' 3.730 3.200 4.260 3.832 3.822 3.845 . 0 0 "[ . 1 ]" 1
115 1 6 G H3' 1 6 G H4' 3.310 2.830 3.790 3.006 3.002 3.010 . 0 0 "[ . 1 ]" 1
116 1 6 G H3' 1 6 G H5' 2.910 2.010 3.810 2.800 2.780 2.812 . 0 0 "[ . 1 ]" 1
117 2 1 C H1' 2 1 C H6 3.690 3.170 4.210 3.605 3.593 3.611 . 0 0 "[ . 1 ]" 1
118 2 1 C H1' 2 1 C H2' 3.640 3.120 4.160 3.043 3.041 3.045 0.079 10 0 "[ . 1 ]" 1
119 2 1 C H2' 2 1 C H6 3.410 2.930 3.890 3.173 3.146 3.225 . 0 0 "[ . 1 ]" 1
120 2 1 C H1' 2 1 C H3' 3.750 3.210 4.290 3.989 3.982 3.996 . 0 0 "[ . 1 ]" 1
121 2 1 C H3' 2 1 C H6 3.910 3.350 4.470 4.354 4.327 4.371 . 0 0 "[ . 1 ]" 1
122 2 1 C H1' 2 1 C H4' 3.730 3.200 4.260 3.699 3.692 3.712 . 0 0 "[ . 1 ]" 1
123 2 1 C H3' 2 1 C H4' 2.990 2.010 3.970 2.633 2.630 2.637 . 0 0 "[ . 1 ]" 1
124 2 1 C H1' 2 1 C H5' 4.500 3.850 5.150 4.516 4.485 4.541 . 0 0 "[ . 1 ]" 1
125 2 1 C H1' 2 1 C H5'' 4.500 3.850 5.150 5.079 5.076 5.085 . 0 0 "[ . 1 ]" 1
126 2 1 C H2' 2 1 C H5'' 4.030 3.460 4.600 3.784 3.768 3.806 . 0 0 "[ . 1 ]" 1
127 2 1 C H2' 2 1 C H5' 4.090 3.510 4.670 3.933 3.884 3.974 . 0 0 "[ . 1 ]" 1
128 2 1 C H3' 2 1 C H5' 3.640 3.120 4.160 3.755 3.748 3.761 . 0 0 "[ . 1 ]" 1
129 2 1 C H5 2 1 C H5' 4.810 4.120 5.500 4.347 4.284 4.407 . 0 0 "[ . 1 ]" 1
130 2 1 C H5 2 1 C H5'' 5.050 4.320 5.780 5.655 5.627 5.667 . 0 0 "[ . 1 ]" 1
131 2 1 C H5'' 2 1 C H6 4.130 3.530 4.730 3.526 3.518 3.536 0.012 10 0 "[ . 1 ]" 1
132 2 1 C H1' 2 2 G H3' 4.590 3.930 5.250 4.369 4.284 4.420 . 0 0 "[ . 1 ]" 1
133 2 1 C H1' 2 2 G H5' 4.490 3.850 5.130 4.739 4.626 4.875 . 0 0 "[ . 1 ]" 1
134 2 1 C H4' 2 2 G H1' 4.250 3.640 4.860 3.906 3.894 3.929 . 0 0 "[ . 1 ]" 1
135 2 1 C H4' 2 2 G H3' 4.080 3.500 4.660 4.181 4.122 4.237 . 0 0 "[ . 1 ]" 1
136 2 1 C H4' 2 2 G H8 4.720 4.040 5.400 5.207 5.155 5.253 . 0 0 "[ . 1 ]" 1
137 2 1 C H5'' 2 2 G H1' 4.410 3.790 5.030 4.743 4.672 4.820 . 0 0 "[ . 1 ]" 1
138 2 1 C H5' 2 2 G H1' 4.440 3.810 5.070 3.821 3.796 3.850 0.014 12 0 "[ . 1 ]" 1
139 2 1 C H5'' 2 2 G H4' 5.150 4.410 5.890 5.154 5.082 5.222 . 0 0 "[ . 1 ]" 1
140 2 1 C H5' 2 2 G H4' 5.530 4.740 6.320 4.991 4.969 5.019 . 0 0 "[ . 1 ]" 1
141 2 1 C H5'' 2 2 G H5' 5.030 4.310 5.750 5.754 5.739 5.768 0.018 7 0 "[ . 1 ]" 1
142 2 1 C H5' 2 2 G H5' 5.040 4.320 5.760 5.796 5.785 5.811 0.051 12 0 "[ . 1 ]" 1
143 2 1 C H5' 2 2 G H8 4.330 3.710 4.950 3.754 3.710 3.809 0.000 6 0 "[ . 1 ]" 1
144 2 1 C H5'' 2 2 G H8 4.520 3.880 5.160 5.181 5.168 5.190 0.030 4 0 "[ . 1 ]" 1
145 2 1 C H6 2 2 G H3' 5.050 4.330 5.770 5.833 5.824 5.846 0.076 7 0 "[ . 1 ]" 1
146 2 1 C H6 2 2 G H8 4.430 3.800 5.060 4.692 4.576 4.784 . 0 0 "[ . 1 ]" 1
147 2 2 G H1' 2 2 G H8 2.600 2.230 2.970 2.496 2.492 2.498 . 0 0 "[ . 1 ]" 1
148 2 2 G H1' 2 2 G H2' 3.130 2.680 3.580 2.920 2.912 2.934 . 0 0 "[ . 1 ]" 1
149 2 2 G H2' 2 2 G H8 3.840 3.290 4.390 4.084 4.055 4.147 . 0 0 "[ . 1 ]" 1
150 2 2 G H1' 2 2 G H3' 3.580 3.070 4.090 3.898 3.889 3.911 . 0 0 "[ . 1 ]" 1
151 2 2 G H2' 2 2 G H4' 3.870 3.320 4.420 3.784 3.772 3.805 . 0 0 "[ . 1 ]" 1
152 2 2 G H3' 2 2 G H4' 3.720 3.190 4.250 3.026 3.021 3.028 0.169 7 0 "[ . 1 ]" 1
153 2 2 G H4' 2 2 G H8 4.580 3.920 5.240 5.340 5.308 5.358 0.118 9 0 "[ . 1 ]" 1
154 2 2 G H1' 2 2 G H5' 4.190 3.600 4.780 4.968 4.952 4.977 0.197 9 0 "[ . 1 ]" 1
155 2 2 G H1' 2 3 C H6 4.300 3.680 4.920 4.884 4.856 4.937 0.017 6 0 "[ . 1 ]" 1
156 2 2 G H2' 2 3 C H2' 4.050 3.470 4.630 4.123 4.016 4.387 . 0 0 "[ . 1 ]" 1
157 2 2 G H2' 2 3 C H4' 5.940 5.090 6.790 6.132 6.100 6.180 . 0 0 "[ . 1 ]" 1
158 2 2 G H2' 2 3 C H5' 4.580 3.920 5.240 5.270 5.255 5.286 0.046 10 0 "[ . 1 ]" 1
159 2 2 G H3' 2 3 C H2' 3.620 3.110 4.130 3.226 3.108 3.417 0.002 10 0 "[ . 1 ]" 1
160 2 2 G H3' 2 3 C H3' 4.220 3.610 4.830 4.309 4.241 4.383 . 0 0 "[ . 1 ]" 1
161 2 2 G H3' 2 3 C H5'' 4.530 3.890 5.170 4.397 4.354 4.440 . 0 0 "[ . 1 ]" 1
162 2 2 G H3' 2 3 C H5' 4.800 4.110 5.490 4.455 4.432 4.481 . 0 0 "[ . 1 ]" 1
163 2 2 G H4' 2 3 C H6 4.490 3.850 5.130 5.280 5.261 5.294 0.164 7 0 "[ . 1 ]" 1
164 2 2 G H5'' 2 3 C H6 4.960 4.250 5.670 5.532 5.423 5.584 . 0 0 "[ . 1 ]" 1
165 2 3 C H1' 2 3 C H6 4.040 3.460 4.620 3.599 3.584 3.607 . 0 0 "[ . 1 ]" 1
166 2 3 C H1' 2 3 C H2' 3.450 2.960 3.940 3.086 3.078 3.088 . 0 0 "[ . 1 ]" 1
167 2 3 C H2' 2 3 C H6 3.440 2.940 3.940 3.187 3.145 3.231 . 0 0 "[ . 1 ]" 1
168 2 3 C H1' 2 3 C H3' 3.860 3.310 4.410 3.811 3.798 3.851 . 0 0 "[ . 1 ]" 1
169 2 3 C H3' 2 3 C H6 4.140 3.540 4.740 4.715 4.618 4.748 0.008 9 0 "[ . 1 ]" 1
170 2 3 C H4' 2 3 C H6 4.760 4.080 5.440 4.443 4.404 4.459 . 0 0 "[ . 1 ]" 1
171 2 3 C H1' 2 3 C H5' 4.880 4.180 5.580 4.557 4.541 4.569 . 0 0 "[ . 1 ]" 1
172 2 3 C H2' 2 3 C H5' 4.220 3.610 4.830 4.494 4.460 4.592 . 0 0 "[ . 1 ]" 1
173 2 3 C H3' 2 3 C H5' 3.710 3.170 4.250 3.644 3.639 3.648 . 0 0 "[ . 1 ]" 1
174 2 3 C H5' 2 3 C H6 4.360 3.740 4.980 4.055 4.001 4.083 . 0 0 "[ . 1 ]" 1
175 2 3 C H5'' 2 3 C H6 4.770 4.090 5.450 4.825 4.749 4.868 . 0 0 "[ . 1 ]" 1
176 2 3 C H1' 2 4 G H2' 4.550 3.900 5.200 5.345 5.320 5.358 0.158 2 0 "[ . 1 ]" 1
177 2 3 C H1' 2 4 G H3' 5.020 4.310 5.730 4.511 4.410 4.602 . 0 0 "[ . 1 ]" 1
178 2 3 C H1' 2 4 G H5'' 4.030 3.460 4.600 3.479 3.439 3.555 0.021 10 0 "[ . 1 ]" 1
179 2 3 C H4' 2 4 G H1' 4.340 3.720 4.960 3.682 3.669 3.710 0.051 9 0 "[ . 1 ]" 1
180 2 3 C H4' 2 4 G H3' 4.430 3.800 5.060 3.984 3.874 4.050 . 0 0 "[ . 1 ]" 1
181 2 3 C H4' 2 4 G H8 4.800 4.110 5.490 4.781 4.716 4.857 . 0 0 "[ . 1 ]" 1
182 2 3 C H5' 2 4 G H3' 5.130 4.400 5.860 5.680 5.556 5.777 . 0 0 "[ . 1 ]" 1
183 2 3 C H5' 2 4 G H5'' 4.420 3.790 5.050 4.783 4.670 4.861 . 0 0 "[ . 1 ]" 1
184 2 3 C H5' 2 4 G H8 4.540 3.900 5.180 3.811 3.800 3.819 0.100 7 0 "[ . 1 ]" 1
185 2 3 C H5'' 2 4 G H8 4.860 4.170 5.550 5.566 5.561 5.570 0.020 11 0 "[ . 1 ]" 1
186 2 4 G H1' 2 4 G H8 2.630 2.250 3.010 2.513 2.502 2.518 . 0 0 "[ . 1 ]" 1
187 2 4 G H1' 2 4 G H2' 3.210 2.750 3.670 2.906 2.900 2.916 . 0 0 "[ . 1 ]" 1
188 2 4 G H2' 2 4 G H8 3.960 3.390 4.530 4.062 4.040 4.082 . 0 0 "[ . 1 ]" 1
189 2 4 G H1' 2 4 G H3' 3.940 3.380 4.500 3.935 3.920 3.944 . 0 0 "[ . 1 ]" 1
190 2 4 G H2' 2 4 G H3' 2.910 2.010 3.810 2.356 2.353 2.360 . 0 0 "[ . 1 ]" 1
191 2 4 G H2' 2 4 G H4' 3.890 3.330 4.450 3.848 3.829 3.861 . 0 0 "[ . 1 ]" 1
192 2 4 G H1' 2 4 G H5'' 4.000 3.430 4.570 4.618 4.613 4.623 0.053 10 0 "[ . 1 ]" 1
193 2 4 G H1' 2 5 C H5 4.080 3.500 4.660 4.023 3.980 4.124 . 0 0 "[ . 1 ]" 1
194 2 4 G H2' 2 5 C H5' 4.830 4.140 5.520 4.947 4.727 5.110 . 0 0 "[ . 1 ]" 1
195 2 4 G H3' 2 5 C H3' 4.450 3.820 5.080 4.519 4.434 4.593 . 0 0 "[ . 1 ]" 1
196 2 4 G H3' 2 5 C H5 4.040 3.460 4.620 3.962 3.922 4.020 . 0 0 "[ . 1 ]" 1
197 2 4 G H3' 2 5 C H5'' 4.480 3.840 5.120 4.620 4.579 4.673 . 0 0 "[ . 1 ]" 1
198 2 4 G H4' 2 5 C H5' 5.560 4.760 6.360 6.345 6.266 6.396 0.036 11 0 "[ . 1 ]" 1
199 2 4 G H5' 2 5 C H5' 5.900 5.060 6.740 6.218 6.165 6.247 . 0 0 "[ . 1 ]" 1
200 2 4 G H5'' 2 5 C H6 4.480 3.840 5.120 5.143 5.110 5.170 0.050 10 0 "[ . 1 ]" 1
201 2 4 G H5' 2 5 C H6 4.900 4.200 5.600 5.692 5.682 5.703 0.103 2 0 "[ . 1 ]" 1
202 2 4 G H8 2 5 C H5 4.620 3.960 5.280 4.104 3.977 4.205 . 0 0 "[ . 1 ]" 1
203 2 5 C H1' 2 5 C H6 3.850 3.300 4.400 3.682 3.673 3.692 . 0 0 "[ . 1 ]" 1
204 2 5 C H1' 2 5 C H2' 3.560 3.050 4.070 3.083 3.080 3.084 . 0 0 "[ . 1 ]" 1
205 2 5 C H2' 2 5 C H5 4.230 3.620 4.840 4.772 4.733 4.809 . 0 0 "[ . 1 ]" 1
206 2 5 C H1' 2 5 C H3' 3.990 3.420 4.560 3.786 3.774 3.805 . 0 0 "[ . 1 ]" 1
207 2 5 C H2' 2 5 C H3' 2.740 2.010 3.470 2.437 2.434 2.439 . 0 0 "[ . 1 ]" 1
208 2 5 C H3' 2 5 C H6 4.020 3.450 4.590 4.578 4.519 4.621 0.031 8 0 "[ . 1 ]" 1
209 2 5 C H1' 2 5 C H4' 3.620 3.100 4.140 3.277 3.233 3.328 . 0 0 "[ . 1 ]" 1
210 2 5 C H4' 2 5 C H6 4.220 3.620 4.820 4.395 4.362 4.414 . 0 0 "[ . 1 ]" 1
211 2 5 C H1' 2 5 C H5' 4.630 3.970 5.290 4.584 4.551 4.609 . 0 0 "[ . 1 ]" 1
212 2 5 C H1' 2 5 C H5'' 4.810 4.120 5.500 4.940 4.925 4.972 . 0 0 "[ . 1 ]" 1
213 2 5 C H2' 2 5 C H5' 4.340 3.720 4.960 3.980 3.902 4.016 . 0 0 "[ . 1 ]" 1
214 2 5 C H3' 2 5 C H5' 3.670 3.140 4.200 3.708 3.703 3.716 . 0 0 "[ . 1 ]" 1
215 2 5 C H1' 2 6 G H3' 4.800 4.110 5.490 5.185 4.996 5.416 . 0 0 "[ . 1 ]" 1
216 2 5 C H3' 2 6 G H4' 4.720 4.040 5.400 5.469 5.434 5.506 0.106 7 0 "[ . 1 ]" 1
217 2 5 C H4' 2 6 G H1' 4.000 3.420 4.580 3.755 3.734 3.795 . 0 0 "[ . 1 ]" 1
218 2 5 C H4' 2 6 G H3' 4.010 3.440 4.580 3.944 3.920 3.957 . 0 0 "[ . 1 ]" 1
219 2 5 C H5'' 2 6 G H1' 3.650 3.130 4.170 4.193 4.184 4.199 0.029 10 0 "[ . 1 ]" 1
220 2 5 C H5' 2 6 G H3' 4.830 4.130 5.530 5.476 5.449 5.503 . 0 0 "[ . 1 ]" 1
221 2 5 C H5' 2 6 G H5'' 4.820 4.130 5.510 4.453 4.415 4.477 . 0 0 "[ . 1 ]" 1
222 2 5 C H5' 2 6 G H5' 5.020 4.310 5.730 5.748 5.724 5.777 0.047 11 0 "[ . 1 ]" 1
223 2 5 C H5' 2 6 G H8 4.570 3.920 5.220 3.855 3.846 3.863 0.074 6 0 "[ . 1 ]" 1
224 2 5 C H5'' 2 6 G H8 4.980 4.260 5.700 5.422 5.357 5.457 . 0 0 "[ . 1 ]" 1
225 2 5 C H6 2 6 G H8 5.100 4.380 5.820 5.555 5.426 5.766 . 0 0 "[ . 1 ]" 1
226 2 6 G H1' 2 6 G H8 2.640 2.260 3.020 2.548 2.536 2.558 . 0 0 "[ . 1 ]" 1
227 2 6 G H1' 2 6 G H2' 3.080 2.650 3.510 2.841 2.833 2.858 . 0 0 "[ . 1 ]" 1
228 2 6 G H2' 2 6 G H8 3.890 3.330 4.450 3.718 3.676 3.788 . 0 0 "[ . 1 ]" 1
229 2 6 G H1' 2 6 G H3' 3.670 3.140 4.200 3.892 3.890 3.899 . 0 0 "[ . 1 ]" 1
230 2 6 G H2' 2 6 G H4' 3.730 3.200 4.260 3.832 3.816 3.847 . 0 0 "[ . 1 ]" 1
231 2 6 G H3' 2 6 G H4' 3.310 2.830 3.790 3.006 3.001 3.012 . 0 0 "[ . 1 ]" 1
232 2 6 G H3' 2 6 G H5' 2.910 2.010 3.810 2.799 2.779 2.813 . 0 0 "[ . 1 ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 99
_Distance_constraint_stats_list.Viol_total 85.205
_Distance_constraint_stats_list.Viol_max 0.167
_Distance_constraint_stats_list.Viol_rms 0.0469
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0329
_Distance_constraint_stats_list.Viol_average_violations_only 0.0717
_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 C 0.400 0.052 2 0 "[ . 1 ]"
1 2 G 1.563 0.167 3 0 "[ . 1 ]"
1 3 C 1.669 0.129 5 0 "[ . 1 ]"
1 4 G 1.731 0.138 9 0 "[ . 1 ]"
1 5 C 1.458 0.139 12 0 "[ . 1 ]"
1 6 G 0.279 0.050 12 0 "[ . 1 ]"
2 1 C 0.279 0.050 12 0 "[ . 1 ]"
2 2 G 1.458 0.139 12 0 "[ . 1 ]"
2 3 C 1.731 0.138 9 0 "[ . 1 ]"
2 4 G 1.669 0.129 5 0 "[ . 1 ]"
2 5 C 1.563 0.167 3 0 "[ . 1 ]"
2 6 G 0.400 0.052 2 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 C N4 2 6 G O6 2.720 2.520 2.920 2.772 2.736 2.824 . 0 0 "[ . 1 ]" 2
2 1 1 C N3 2 6 G N1 2.910 2.710 3.110 2.814 2.773 2.838 . 0 0 "[ . 1 ]" 2
3 1 1 C O2 2 6 G N2 3.080 2.880 3.280 2.847 2.828 2.862 0.052 2 0 "[ . 1 ]" 2
4 1 2 G O6 2 5 C N4 2.720 2.520 2.920 2.889 2.836 2.936 0.016 3 0 "[ . 1 ]" 2
5 1 2 G N1 2 5 C N3 2.910 2.710 3.110 2.876 2.852 2.902 . 0 0 "[ . 1 ]" 2
6 1 2 G N2 2 5 C O2 3.080 2.880 3.280 2.754 2.713 2.775 0.167 3 0 "[ . 1 ]" 2
7 1 3 C N4 2 4 G O6 2.720 2.520 2.920 2.972 2.824 3.049 0.129 5 0 "[ . 1 ]" 2
8 1 3 C N3 2 4 G N1 2.910 2.710 3.110 2.950 2.886 2.997 . 0 0 "[ . 1 ]" 2
9 1 3 C O2 2 4 G N2 3.080 2.880 3.280 2.813 2.778 2.844 0.102 3 0 "[ . 1 ]" 2
10 1 4 G O6 2 3 C N4 2.720 2.520 2.920 2.993 2.824 3.058 0.138 9 0 "[ . 1 ]" 2
11 1 4 G N1 2 3 C N3 2.910 2.710 3.110 2.966 2.896 3.001 . 0 0 "[ . 1 ]" 2
12 1 4 G N2 2 3 C O2 3.080 2.880 3.280 2.823 2.789 2.850 0.091 10 0 "[ . 1 ]" 2
13 1 5 C N4 2 2 G O6 2.720 2.520 2.920 2.876 2.784 2.944 0.024 11 0 "[ . 1 ]" 2
14 1 5 C N3 2 2 G N1 2.910 2.710 3.110 2.873 2.824 2.916 . 0 0 "[ . 1 ]" 2
15 1 5 C O2 2 2 G N2 3.080 2.880 3.280 2.762 2.741 2.789 0.139 12 0 "[ . 1 ]" 2
16 1 6 G O6 2 1 C N4 2.720 2.520 2.920 2.761 2.714 2.803 . 0 0 "[ . 1 ]" 2
17 1 6 G N1 2 1 C N3 2.910 2.710 3.110 2.820 2.801 2.871 . 0 0 "[ . 1 ]" 2
18 1 6 G N2 2 1 C O2 3.080 2.880 3.280 2.868 2.830 3.018 0.050 12 0 "[ . 1 ]" 2
stop_
save_
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