NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391710 |
1pik   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pik
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 190
_Distance_constraint_stats_list.Viol_count 301
_Distance_constraint_stats_list.Viol_total 284.177
_Distance_constraint_stats_list.Viol_max 1.201
_Distance_constraint_stats_list.Viol_rms 0.1792
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0935
_Distance_constraint_stats_list.Viol_average_violations_only 0.2360
_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 8.302 0.623 4 4 [**-+]
1 2 DG 7.360 1.201 4 4 [**-+]
1 3 DG 2.809 0.594 4 3 "[-* +]"
1 4 DA 5.604 0.881 1 3 "[+-* ]"
1 5 DT 8.763 0.881 1 4 [+**-]
1 6 DC 5.357 0.676 4 1 "[ +]"
1 7 DC 8.946 0.950 3 3 "[- +*]"
1 8 DG 4.168 0.876 4 1 "[ +]"
2 1 DC 7.042 1.061 4 4 [-**+]
2 2 DG 10.039 1.061 4 4 [*-*+]
2 3 DG 3.941 0.592 4 2 "[ -+]"
2 4 DA 8.841 0.643 4 2 "[- +]"
2 5 DT 7.132 0.643 4 2 "[- +]"
2 6 DC 3.119 0.413 4 0 "[ ]"
2 7 DC 4.443 0.646 4 1 "[ +]"
2 8 DG 4.362 0.804 4 1 "[ +]"
3 1 DAG 1.442 0.463 2 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 H4' 2.940 2.650 3.230 2.876 2.807 3.027 . 0 0 "[ ]" 1
2 1 1 DC H4' 1 1 DC H6 4.150 3.530 4.770 4.429 4.247 4.755 . 0 0 "[ ]" 1
3 1 1 DC H2'' 1 1 DC H6 3.550 3.020 4.080 3.957 3.815 4.012 . 0 0 "[ ]" 1
4 1 1 DC H1' 1 1 DC H2'' 2.450 2.330 2.570 2.314 2.304 2.330 0.026 2 0 "[ ]" 1
5 1 1 DC H1' 1 1 DC H6 2.960 2.660 3.260 3.433 3.281 3.777 0.517 4 1 "[ +]" 1
6 1 1 DC H2' 1 1 DC H6 2.650 2.380 2.920 2.564 2.443 2.623 . 0 0 "[ ]" 1
7 1 1 DC H3' 1 1 DC H6 3.260 2.930 3.590 3.641 3.364 4.213 0.623 4 1 "[ +]" 1
8 1 1 DC H1' 1 1 DC H3' 3.470 3.120 3.820 3.894 3.800 3.951 0.131 2 0 "[ ]" 1
9 1 1 DC H5' 1 1 DC H6 3.980 3.380 4.580 4.670 4.065 4.942 0.362 2 0 "[ ]" 1
10 1 1 DC H1' 1 1 DC H5'' 5.000 4.250 5.750 4.687 4.554 4.840 . 0 0 "[ ]" 1
11 1 1 DC H1' 1 1 DC H5' 3.910 3.320 4.500 4.887 4.854 4.921 0.421 2 0 "[ ]" 1
12 1 1 DC H5'' 1 1 DC H6 3.910 3.520 4.300 3.639 3.275 3.880 0.245 4 0 "[ ]" 1
13 1 1 DC H1' 1 2 DG H8 4.280 3.640 4.920 5.369 5.104 5.502 0.582 1 3 "[+*- ]" 1
14 1 1 DC H3' 1 2 DG H8 3.780 3.400 4.160 4.143 3.998 4.342 0.182 4 0 "[ ]" 1
15 1 1 DC H2' 1 2 DG H8 3.240 2.920 3.560 3.168 3.019 3.577 0.017 4 0 "[ ]" 1
16 1 1 DC H2'' 1 2 DG H8 3.320 2.990 3.650 3.257 2.871 3.427 0.119 4 0 "[ ]" 1
17 1 1 DC H6 1 2 DG H8 4.710 4.000 5.420 5.495 5.407 5.645 0.225 4 0 "[ ]" 1
18 1 2 DG H3' 1 2 DG H8 3.050 2.740 3.360 3.511 3.110 4.561 1.201 4 1 "[ +]" 1
19 1 2 DG Q2' 1 2 DG H3' 2.910 2.620 3.200 2.206 2.167 2.240 0.453 4 0 "[ ]" 1
20 1 2 DG H1' 1 2 DG H8 3.560 3.200 3.920 3.759 3.744 3.777 . 0 0 "[ ]" 1
21 1 2 DG Q2' 1 2 DG H8 3.140 2.830 3.450 2.421 2.233 2.501 0.597 4 1 "[ +]" 1
22 1 2 DG H1' 1 2 DG H4' 2.940 2.790 3.090 2.904 2.839 2.961 . 0 0 "[ ]" 1
23 1 2 DG H1' 1 2 DG H3' 3.550 3.020 4.080 3.951 3.828 4.027 . 0 0 "[ ]" 1
24 1 3 DG H3' 1 3 DG H8 3.700 3.150 4.250 4.759 4.646 4.844 0.594 4 3 "[-* +]" 1
25 1 3 DG H2' 1 3 DG H8 2.450 2.200 2.700 2.412 2.387 2.425 . 0 0 "[ ]" 1
26 1 3 DG H1' 1 3 DG H8 4.140 3.520 4.760 3.963 3.824 4.024 . 0 0 "[ ]" 1
27 1 3 DG H2' 1 3 DG H3' 2.630 2.370 2.890 2.466 2.438 2.486 . 0 0 "[ ]" 1
28 1 3 DG H3' 1 4 DA H8 5.000 4.250 5.750 5.439 5.085 5.883 0.133 3 0 "[ ]" 1
29 1 3 DG H1' 1 4 DA H8 3.690 3.320 4.060 3.577 3.207 3.736 0.113 4 0 "[ ]" 1
30 1 3 DG H2' 1 4 DA H8 4.560 3.880 5.240 5.003 4.914 5.128 . 0 0 "[ ]" 1
31 1 3 DG H2'' 1 4 DA H8 3.290 2.800 3.780 3.222 3.122 3.424 . 0 0 "[ ]" 1
32 1 4 DA H3' 1 4 DA H8 3.710 3.150 4.270 4.388 4.226 4.670 0.400 4 0 "[ ]" 1
33 1 4 DA H4' 1 4 DA H8 5.000 4.250 5.750 5.041 4.926 5.303 . 0 0 "[ ]" 1
34 1 4 DA H1' 1 4 DA H2' 2.920 2.630 3.210 3.081 3.058 3.115 . 0 0 "[ ]" 1
35 1 4 DA H2'' 1 4 DA H8 3.070 2.610 3.530 3.851 3.606 3.964 0.434 1 0 "[ ]" 1
36 1 4 DA H2' 1 4 DA H8 2.450 2.330 2.570 2.368 2.354 2.388 . 0 0 "[ ]" 1
37 1 4 DA H2' 1 4 DA H4' 4.100 3.490 4.710 4.016 3.934 4.071 . 0 0 "[ ]" 1
38 1 4 DA H2'' 1 4 DA H4' 4.010 3.410 4.610 4.050 4.008 4.104 . 0 0 "[ ]" 1
39 1 4 DA H1' 1 4 DA H8 3.890 3.310 4.470 3.954 3.914 3.990 . 0 0 "[ ]" 1
40 1 4 DA H1' 1 4 DA H4' 3.270 3.110 3.430 3.224 3.094 3.289 0.016 4 0 "[ ]" 1
41 1 4 DA H1' 1 4 DA H3' 3.710 3.150 4.270 3.916 3.833 3.997 . 0 0 "[ ]" 1
42 1 4 DA H1' 1 4 DA H2'' 2.530 2.400 2.660 2.368 2.313 2.426 0.087 3 0 "[ ]" 1
43 1 4 DA H2'' 1 4 DA H3' 2.780 2.500 3.060 2.797 2.751 2.859 . 0 0 "[ ]" 1
44 1 4 DA H2' 1 4 DA H3' 2.560 2.430 2.690 2.443 2.434 2.461 . 0 0 "[ ]" 1
45 1 4 DA H8 1 5 DT H6 5.000 4.250 5.750 5.767 5.673 5.847 0.097 4 0 "[ ]" 1
46 1 4 DA H3' 1 5 DT H6 4.030 3.630 4.430 5.093 4.658 5.311 0.881 1 3 "[+-* ]" 1
47 1 4 DA H1' 1 5 DT H6 3.150 2.840 3.460 3.108 3.038 3.213 . 0 0 "[ ]" 1
48 1 4 DA H2'' 1 5 DT H6 2.790 2.650 2.930 2.565 2.512 2.648 0.138 2 0 "[ ]" 1
49 1 5 DT H3' 1 5 DT H6 3.210 2.890 3.530 3.691 3.525 4.021 0.491 4 0 "[ ]" 1
50 1 5 DT Q2' 1 5 DT H3' 2.770 2.630 2.910 2.259 2.223 2.284 0.407 4 0 "[ ]" 1
51 1 5 DT H1' 1 5 DT H6 3.510 3.160 3.860 3.688 3.647 3.759 . 0 0 "[ ]" 1
52 1 5 DT H1' 1 5 DT H3' 3.700 3.150 4.250 4.036 3.944 4.111 . 0 0 "[ ]" 1
53 1 5 DT H1' 1 5 DT H4' 3.040 2.740 3.340 3.053 3.012 3.095 . 0 0 "[ ]" 1
54 1 5 DT H4' 1 5 DT H6 3.850 3.270 4.430 4.343 4.230 4.659 0.229 4 0 "[ ]" 1
55 1 5 DT Q2' 1 6 DC H5 3.320 2.990 3.650 2.895 2.763 3.149 0.227 2 0 "[ ]" 1
56 1 5 DT Q2' 1 6 DC H6 2.530 2.400 2.660 2.300 2.181 2.348 0.219 4 0 "[ ]" 1
57 1 5 DT H1' 1 6 DC H6 3.590 3.230 3.950 4.230 4.136 4.366 0.416 1 0 "[ ]" 1
58 1 5 DT H1' 1 6 DC H5 4.200 3.570 4.830 5.122 4.955 5.352 0.522 4 1 "[ +]" 1
59 1 6 DC H1' 1 6 DC H3' 3.890 3.310 4.470 4.048 3.925 4.103 . 0 0 "[ ]" 1
60 1 6 DC H1' 1 6 DC H6 3.740 3.370 4.110 3.712 3.675 3.790 . 0 0 "[ ]" 1
61 1 6 DC H1' 1 6 DC H4' 2.860 2.720 3.000 2.810 2.768 2.872 . 0 0 "[ ]" 1
62 1 6 DC H3' 1 6 DC H6 3.130 2.820 3.440 3.503 3.241 4.116 0.676 4 1 "[ +]" 1
63 1 6 DC Q2' 1 7 DC H6 2.610 2.530 2.740 2.335 2.268 2.451 0.262 3 0 "[ ]" 1
64 1 6 DC H1' 1 7 DC H6 3.710 3.340 4.080 3.964 3.337 4.304 0.224 1 0 "[ ]" 1
65 1 6 DC Q2' 1 7 DC H5 3.240 2.750 3.730 2.789 2.770 2.829 . 0 0 "[ ]" 1
66 1 6 DC H4' 3 1 DAG H1 2.450 2.330 2.570 2.328 2.310 2.345 0.020 3 0 "[ ]" 1
67 1 6 DC H1' 3 1 DAG H5 4.600 3.680 5.520 4.643 4.503 4.722 . 0 0 "[ ]" 1
68 1 6 DC H1' 3 1 DAG H1 4.750 4.040 5.460 4.690 4.490 4.794 . 0 0 "[ ]" 1
69 1 7 DC H3' 1 7 DC H6 3.010 2.710 3.310 3.855 3.295 4.260 0.950 3 3 "[- +*]" 1
70 1 7 DC H1' 1 7 DC H6 3.570 3.210 3.930 3.749 3.664 3.893 . 0 0 "[ ]" 1
71 1 7 DC H4' 1 7 DC H6 4.350 3.700 5.000 4.483 4.378 4.558 . 0 0 "[ ]" 1
72 1 7 DC H2'' 1 7 DC H6 3.150 2.830 3.470 3.846 3.785 3.943 0.473 2 0 "[ ]" 1
73 1 7 DC H1' 1 7 DC H3' 3.520 3.170 3.870 3.913 3.767 3.992 0.122 4 0 "[ ]" 1
74 1 7 DC H2' 1 7 DC H3' 2.620 2.490 2.750 2.403 2.348 2.438 0.142 1 0 "[ ]" 1
75 1 7 DC H1' 1 7 DC H2' 3.020 2.720 3.320 3.068 3.038 3.133 . 0 0 "[ ]" 1
76 1 7 DC H2' 1 7 DC H6 2.460 2.340 2.580 2.288 2.232 2.352 0.108 1 0 "[ ]" 1
77 1 7 DC H2'' 1 7 DC H3' 2.980 2.680 3.280 2.893 2.848 3.011 . 0 0 "[ ]" 1
78 1 7 DC H2' 1 8 DG H8 3.370 3.030 3.710 3.653 3.432 4.034 0.324 4 0 "[ ]" 1
79 1 7 DC H3' 1 8 DG H8 4.290 3.650 4.930 4.838 4.510 5.391 0.461 1 0 "[ ]" 1
80 1 7 DC H6 1 8 DG H8 5.000 4.250 5.750 5.494 4.992 6.195 0.445 4 0 "[ ]" 1
81 1 7 DC H1' 1 8 DG H8 4.600 3.910 5.290 5.147 4.701 5.461 0.171 2 0 "[ ]" 1
82 1 7 DC H2'' 1 8 DG H8 3.220 2.900 3.540 3.051 2.915 3.152 . 0 0 "[ ]" 1
83 1 8 DG H1' 1 8 DG H4' 3.110 2.950 3.270 3.110 3.055 3.134 . 0 0 "[ ]" 1
84 1 8 DG H4' 1 8 DG H8 4.450 3.780 5.120 4.895 4.702 5.244 0.124 4 0 "[ ]" 1
85 1 8 DG H3' 1 8 DG H8 3.280 2.950 3.610 3.622 3.288 4.486 0.876 4 1 "[ +]" 1
86 1 8 DG H1' 1 8 DG H8 3.630 3.270 3.990 3.856 3.829 3.866 . 0 0 "[ ]" 1
87 2 1 DC H1' 2 1 DC H6 3.160 2.840 3.480 3.564 3.513 3.698 0.218 4 0 "[ ]" 1
88 2 1 DC H1' 2 1 DC H2' 3.360 2.860 3.860 3.199 3.139 3.236 . 0 0 "[ ]" 1
89 2 1 DC H3' 2 1 DC H6 3.290 2.800 3.780 3.960 3.773 4.171 0.391 4 0 "[ ]" 1
90 2 1 DC H1' 2 1 DC H2'' 2.600 2.470 2.730 2.543 2.522 2.597 . 0 0 "[ ]" 1
91 2 1 DC H1' 2 1 DC H3' 3.760 3.200 4.320 3.967 3.905 4.028 . 0 0 "[ ]" 1
92 2 1 DC H2' 2 1 DC H3' 2.470 2.350 2.590 2.255 2.222 2.303 0.128 3 0 "[ ]" 1
93 2 1 DC H4' 2 1 DC H6 3.880 3.300 4.460 4.349 4.244 4.480 0.020 4 0 "[ ]" 1
94 2 1 DC H1' 2 1 DC H4' 3.050 2.740 3.360 3.054 2.995 3.184 . 0 0 "[ ]" 1
95 2 1 DC H2' 2 2 DG H8 3.400 3.060 3.740 3.615 3.245 4.313 0.573 1 1 "[+ ]" 1
96 2 1 DC H3' 2 2 DG H8 3.570 3.210 3.930 3.662 3.588 3.731 . 0 0 "[ ]" 1
97 2 1 DC H1' 2 2 DG H8 4.100 3.690 4.510 5.237 4.540 5.571 1.061 4 3 "[ -*+]" 1
98 2 1 DC H2'' 2 2 DG H8 3.350 3.020 3.680 2.940 2.891 3.053 0.129 2 0 "[ ]" 1
99 2 2 DG H3' 2 2 DG H8 3.270 2.940 3.600 4.254 4.090 4.612 1.012 4 3 "[*- +]" 1
100 2 2 DG H4' 2 2 DG H8 3.940 3.350 4.530 4.778 4.534 5.159 0.629 4 1 "[ +]" 1
101 2 2 DG Q2' 2 2 DG H8 2.540 2.290 2.790 1.988 1.881 2.131 0.409 3 0 "[ ]" 1
102 2 2 DG H1' 2 2 DG Q2' . 2.550 2.620 2.312 2.279 2.356 0.271 3 0 "[ ]" 1
103 2 2 DG H1' 2 2 DG H4' 3.000 2.700 3.300 3.020 2.918 3.110 . 0 0 "[ ]" 1
104 2 3 DG H1' 2 3 DG H8 3.290 2.960 3.620 3.620 3.560 3.674 0.054 1 0 "[ ]" 1
105 2 3 DG H1' 2 3 DG H4' 3.070 2.760 3.380 2.793 2.738 2.900 0.022 2 0 "[ ]" 1
106 2 3 DG H4' 2 3 DG H8 4.660 3.960 5.360 5.434 5.327 5.588 0.228 4 0 "[ ]" 1
107 2 3 DG H3' 2 3 DG H8 3.550 3.020 4.080 4.501 4.196 4.672 0.592 4 2 "[ -+]" 1
108 2 3 DG H8 2 4 DA H8 5.000 4.250 5.750 5.666 5.505 5.817 0.067 1 0 "[ ]" 1
109 2 3 DG H4' 2 4 DA H1' 3.990 3.390 4.590 4.882 4.671 5.046 0.456 1 0 "[ ]" 1
110 2 3 DG H4' 2 4 DA H8 4.790 4.070 5.510 4.393 4.211 4.536 . 0 0 "[ ]" 1
111 2 3 DG H3' 2 4 DA H8 4.650 3.950 5.350 5.013 4.691 5.645 0.295 2 0 "[ ]" 1
112 2 3 DG H1' 2 4 DA H8 2.990 2.690 3.290 2.989 2.893 3.031 . 0 0 "[ ]" 1
113 2 4 DA H1' 2 4 DA H8 3.750 3.380 4.120 3.884 3.862 3.908 . 0 0 "[ ]" 1
114 2 4 DA H2' 2 4 DA H8 2.530 2.400 2.660 2.450 2.442 2.465 . 0 0 "[ ]" 1
115 2 4 DA H2'' 2 4 DA H4' 3.900 3.120 4.680 4.138 4.134 4.143 . 0 0 "[ ]" 1
116 2 4 DA H2'' 2 4 DA H8 3.130 2.820 3.440 3.833 3.689 3.892 0.452 1 0 "[ ]" 1
117 2 4 DA H2' 2 4 DA H4' 4.020 3.420 4.620 3.938 3.833 3.996 . 0 0 "[ ]" 1
118 2 4 DA H1' 2 4 DA H3' 3.530 3.180 3.880 3.831 3.802 3.867 . 0 0 "[ ]" 1
119 2 4 DA H1' 2 4 DA H2' 2.970 2.670 3.270 3.133 3.130 3.135 . 0 0 "[ ]" 1
120 2 4 DA H1' 2 4 DA H2'' 2.530 2.400 2.660 2.484 2.450 2.535 . 0 0 "[ ]" 1
121 2 4 DA H3' 2 4 DA H8 3.620 3.080 4.160 4.547 4.475 4.734 0.574 4 1 "[ +]" 1
122 2 4 DA H4' 2 4 DA H8 4.710 4.000 5.420 4.951 4.818 5.101 . 0 0 "[ ]" 1
123 2 4 DA H1' 2 4 DA H4' 3.250 3.090 3.410 3.066 3.036 3.099 0.054 1 0 "[ ]" 1
124 2 4 DA H2' 2 4 DA H3' 2.530 2.400 2.660 2.411 2.390 2.434 0.010 2 0 "[ ]" 1
125 2 4 DA H2'' 2 4 DA H3' 2.760 2.480 3.040 2.790 2.724 2.846 . 0 0 "[ ]" 1
126 2 4 DA H1' 2 5 DT H1' 4.370 3.930 4.810 4.618 4.536 4.695 . 0 0 "[ ]" 1
127 2 4 DA H2 2 5 DT H1' 3.570 3.210 3.930 3.555 3.479 3.730 . 0 0 "[ ]" 1
128 2 4 DA H8 2 5 DT H6 4.550 3.870 5.230 4.950 4.765 5.313 0.083 4 0 "[ ]" 1
129 2 4 DA H2' 2 5 DT H6 3.130 2.820 3.440 3.754 3.583 4.083 0.643 4 1 "[ +]" 1
130 2 4 DA H1' 2 5 DT H6 3.420 3.080 3.760 3.864 3.499 4.005 0.245 1 0 "[ ]" 1
131 2 4 DA H3' 2 5 DT H6 4.090 3.480 4.700 5.105 4.834 5.268 0.568 1 1 "[+ ]" 1
132 2 4 DA H2'' 2 5 DT H6 2.620 2.490 2.750 2.450 2.355 2.510 0.135 4 0 "[ ]" 1
133 2 4 DA H1' 2 5 DT H4' 3.990 3.590 4.390 4.419 4.305 4.622 0.232 4 0 "[ ]" 1
134 2 5 DT H2' 2 5 DT H6 2.780 2.640 2.920 2.624 2.465 2.690 0.175 4 0 "[ ]" 1
135 2 5 DT H1' 2 5 DT H2'' 2.500 2.370 2.630 2.359 2.338 2.378 0.032 1 0 "[ ]" 1
136 2 5 DT H2'' 2 5 DT H6 3.520 3.170 3.870 4.076 3.886 4.156 0.286 1 0 "[ ]" 1
137 2 5 DT H2'' 2 5 DT H3' 3.000 2.700 3.300 3.059 2.825 3.150 . 0 0 "[ ]" 1
138 2 5 DT H3' 2 5 DT H6 3.250 2.930 3.570 3.480 3.208 4.021 0.451 4 0 "[ ]" 1
139 2 5 DT H1' 2 5 DT H4' 2.640 2.510 2.770 2.621 2.510 2.922 0.152 4 0 "[ ]" 1
140 2 5 DT H2' 2 5 DT H3' 2.580 2.450 2.710 2.382 2.283 2.429 0.167 4 0 "[ ]" 1
141 2 5 DT H4' 2 5 DT H6 4.330 3.900 4.760 4.464 4.426 4.497 . 0 0 "[ ]" 1
142 2 5 DT H1' 2 5 DT H6 3.570 3.210 3.930 3.703 3.676 3.740 . 0 0 "[ ]" 1
143 2 5 DT H2' 2 6 DC H6 3.130 2.820 3.440 2.777 2.736 2.828 0.084 3 0 "[ ]" 1
144 2 5 DT H2' 2 6 DC H5 3.310 2.980 3.640 3.304 3.264 3.401 . 0 0 "[ ]" 1
145 2 5 DT H2'' 2 6 DC H5 4.020 3.420 4.620 4.680 4.441 4.782 0.162 3 0 "[ ]" 1
146 2 5 DT H6 2 6 DC H5 3.840 3.460 4.220 4.025 3.982 4.109 . 0 0 "[ ]" 1
147 2 5 DT H2'' 2 6 DC H6 3.120 2.960 3.280 3.177 2.963 3.286 0.006 3 0 "[ ]" 1
148 2 5 DT H1' 2 6 DC H6 4.380 3.720 5.040 5.149 5.138 5.155 0.115 2 0 "[ ]" 1
149 2 6 DC H2'' 2 6 DC H6 3.540 3.010 4.070 4.018 3.905 4.076 0.006 1 0 "[ ]" 1
150 2 6 DC H1' 2 6 DC H6 3.660 3.290 4.030 3.697 3.655 3.802 . 0 0 "[ ]" 1
151 2 6 DC H4' 2 6 DC H6 3.520 3.170 3.870 4.160 4.110 4.283 0.413 4 0 "[ ]" 1
152 2 6 DC H2' 2 6 DC H6 2.820 2.680 2.960 2.745 2.458 2.877 0.222 4 0 "[ ]" 1
153 2 6 DC H1' 2 6 DC H4' 2.920 2.630 3.210 2.983 2.906 3.182 . 0 0 "[ ]" 1
154 2 6 DC H1' 2 6 DC H2' 2.830 2.690 2.970 3.005 2.921 3.210 0.240 4 0 "[ ]" 1
155 2 6 DC H1' 2 6 DC H2'' 2.450 2.330 2.570 2.325 2.299 2.370 0.031 3 0 "[ ]" 1
156 2 7 DC Q2' 2 7 DC H3' 2.650 2.560 2.780 2.233 2.186 2.264 0.374 4 0 "[ ]" 1
157 2 7 DC H1' 2 7 DC H6 3.540 3.190 3.890 3.675 3.644 3.738 . 0 0 "[ ]" 1
158 2 7 DC Q2' 2 7 DC H5 4.340 3.940 4.990 4.287 4.019 4.473 . 0 0 "[ ]" 1
159 2 7 DC H3' 2 7 DC H6 2.930 2.640 3.220 3.317 3.059 3.837 0.617 4 1 "[ +]" 1
160 2 7 DC H3' 2 8 DG H8 3.990 3.390 4.590 4.269 4.213 4.370 . 0 0 "[ ]" 1
161 2 7 DC Q2' 2 8 DG H8 3.490 3.140 3.840 2.859 2.839 2.878 0.301 3 0 "[ ]" 1
162 2 7 DC H6 2 8 DG H8 5.000 4.000 6.000 6.045 5.696 6.646 0.646 4 1 "[ +]" 1
163 2 7 DC H1' 2 8 DG H8 4.510 3.830 5.190 5.182 4.831 5.396 0.206 2 0 "[ ]" 1
164 2 8 DG H3' 2 8 DG H8 3.090 2.780 3.400 3.419 3.121 4.204 0.804 4 1 "[ +]" 1
165 2 8 DG H1' 2 8 DG H4' 3.010 2.860 3.160 2.991 2.924 3.116 . 0 0 "[ ]" 1
166 2 8 DG H1' 2 8 DG H8 3.410 2.900 3.920 3.765 3.707 3.848 . 0 0 "[ ]" 1
167 1 1 DC H41 1 2 DG H1 3.980 3.180 4.780 4.493 4.262 4.830 0.050 2 0 "[ ]" 1
168 1 1 DC H41 2 8 DG H1 4.770 3.820 5.720 3.552 3.533 3.573 0.287 4 0 "[ ]" 1
169 1 1 DC H42 2 8 DG H1 3.980 3.180 4.780 4.877 4.855 4.899 0.119 2 0 "[ ]" 1
170 1 2 DG H1 2 7 DC H5 4.170 3.340 5.000 5.097 5.064 5.120 0.120 2 0 "[ ]" 1
171 1 2 DG H1 2 7 DC H41 2.780 2.220 3.340 2.678 2.574 2.761 . 0 0 "[ ]" 1
172 1 3 DG H1 1 4 DA H2 3.720 2.980 4.460 4.484 4.422 4.537 0.077 1 0 "[ ]" 1
173 1 3 DG H1 2 5 DT H3 3.710 2.970 4.450 3.535 3.425 3.670 . 0 0 "[ ]" 1
174 1 3 DG H1 2 6 DC H41 2.890 2.310 3.470 2.438 2.364 2.507 . 0 0 "[ ]" 1
175 1 3 DG H1 2 6 DC H5 4.850 3.880 5.820 5.081 5.034 5.128 . 0 0 "[ ]" 1
176 1 3 DG H1 2 6 DC H42 3.240 2.590 3.890 3.988 3.925 4.038 0.148 3 0 "[ ]" 1
177 1 4 DA H2 2 5 DT H3 2.660 2.130 3.190 2.884 2.797 2.968 . 0 0 "[ ]" 1
178 1 4 DA H61 2 5 DT H3 3.040 2.430 3.650 2.411 2.391 2.428 0.039 3 0 "[ ]" 1
179 1 4 DA H62 2 5 DT H3 3.280 2.620 3.940 3.915 3.872 3.948 0.008 4 0 "[ ]" 1
180 1 5 DT H3 2 4 DA H2 2.800 2.240 3.360 2.819 2.766 2.886 . 0 0 "[ ]" 1
181 1 5 DT H3 2 4 DA H61 3.020 2.420 3.620 2.517 2.431 2.721 . 0 0 "[ ]" 1
182 1 6 DC H42 1 7 DC H41 4.130 3.300 4.960 4.273 4.135 4.400 . 0 0 "[ ]" 1
183 1 6 DC H41 2 3 DG H1 2.870 2.300 3.440 2.532 2.479 2.569 . 0 0 "[ ]" 1
184 1 6 DC H42 2 3 DG H1 3.330 2.660 4.000 4.070 4.018 4.097 0.097 2 0 "[ ]" 1
185 1 7 DC H41 2 2 DG H1 2.720 2.180 3.260 2.319 2.226 2.388 . 0 0 "[ ]" 1
186 1 7 DC H42 2 2 DG H1 3.130 2.500 3.760 3.871 3.793 3.946 0.186 1 0 "[ ]" 1
187 1 7 DC H4' 3 1 DAG HO3 2.750 2.200 3.300 3.651 3.490 3.763 0.463 2 0 "[ ]" 1
188 1 8 DG H1 2 1 DC H42 3.280 2.620 3.940 4.157 4.083 4.226 0.286 2 0 "[ ]" 1
189 1 8 DG H1 2 1 DC H41 3.890 3.110 4.670 2.890 2.823 2.937 0.287 2 0 "[ ]" 1
190 3 1 DAG H2 3 1 DAG HO3 3.370 2.700 4.040 3.638 3.612 3.669 . 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 44
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 6.079
_Distance_constraint_stats_list.Viol_max 0.066
_Distance_constraint_stats_list.Viol_rms 0.0147
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0086
_Distance_constraint_stats_list.Viol_average_violations_only 0.0211
_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 0.387 0.066 2 0 "[ ]"
1 2 DG 0.132 0.046 3 0 "[ ]"
1 3 DG 0.104 0.046 1 0 "[ ]"
1 4 DA 0.154 0.047 3 0 "[ ]"
1 5 DT 0.236 0.046 4 0 "[ ]"
1 6 DC 0.162 0.033 3 0 "[ ]"
1 7 DC 0.262 0.056 1 0 "[ ]"
1 8 DG 0.081 0.038 1 0 "[ ]"
2 1 DC 0.081 0.038 1 0 "[ ]"
2 2 DG 0.262 0.056 1 0 "[ ]"
2 3 DG 0.162 0.033 3 0 "[ ]"
2 4 DA 0.236 0.046 4 0 "[ ]"
2 5 DT 0.154 0.047 3 0 "[ ]"
2 6 DC 0.104 0.046 1 0 "[ ]"
2 7 DC 0.132 0.046 3 0 "[ ]"
2 8 DG 0.387 0.066 2 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 N3 2 8 DG H1 1.990 . 2.090 2.121 2.117 2.125 0.035 4 0 "[ ]" 2
2 1 1 DC H41 2 8 DG O6 1.950 . 2.050 2.095 2.074 2.116 0.066 2 0 "[ ]" 2
3 1 1 DC O2 2 8 DG H21 1.950 . 2.050 1.927 1.859 2.037 . 0 0 "[ ]" 2
4 1 1 DC N3 2 8 DG N1 2.900 2.800 3.000 3.015 3.007 3.028 0.028 1 0 "[ ]" 2
5 1 1 DC N4 2 8 DG O6 2.950 2.850 3.050 2.969 2.940 2.995 . 0 0 "[ ]" 2
6 1 1 DC O2 2 8 DG N2 2.950 2.850 3.050 2.899 2.839 2.994 0.011 1 0 "[ ]" 2
7 1 2 DG H1 2 7 DC N3 1.990 . 2.090 1.978 1.954 1.989 . 0 0 "[ ]" 2
8 1 2 DG O6 2 7 DC H41 1.950 . 2.050 1.895 1.841 2.022 0.009 2 0 "[ ]" 2
9 1 2 DG H21 2 7 DC O2 1.950 . 2.050 1.869 1.810 1.912 0.040 3 0 "[ ]" 2
10 1 2 DG N1 2 7 DC N3 2.900 2.800 3.000 2.984 2.960 3.000 . 3 0 "[ ]" 2
11 1 2 DG O6 2 7 DC N4 2.950 2.850 3.050 2.885 2.832 3.021 0.018 2 0 "[ ]" 2
12 1 2 DG N2 2 7 DC O2 2.950 2.850 3.050 2.867 2.804 2.914 0.046 3 0 "[ ]" 2
13 1 3 DG H1 2 6 DC N3 1.990 . 2.090 2.007 1.989 2.037 . 0 0 "[ ]" 2
14 1 3 DG O6 2 6 DC H41 1.950 . 2.050 1.942 1.894 1.990 . 0 0 "[ ]" 2
15 1 3 DG H21 2 6 DC O2 1.950 . 2.050 1.885 1.841 1.957 0.009 2 0 "[ ]" 2
16 1 3 DG N1 2 6 DC N3 2.900 2.800 3.000 3.016 2.998 3.046 0.046 1 0 "[ ]" 2
17 1 3 DG O6 2 6 DC N4 2.950 2.850 3.050 2.937 2.895 2.983 . 0 0 "[ ]" 2
18 1 3 DG N2 2 6 DC O2 2.950 2.850 3.050 2.869 2.835 2.937 0.015 2 0 "[ ]" 2
19 1 4 DA N1 2 5 DT H3 1.990 . 2.090 1.893 1.843 1.960 0.047 3 0 "[ ]" 2
20 1 4 DA H61 2 5 DT O4 1.950 . 2.050 1.870 1.823 1.921 0.027 2 0 "[ ]" 2
21 1 4 DA N1 2 5 DT N3 2.900 2.800 3.000 2.900 2.852 2.966 . 0 0 "[ ]" 2
22 1 4 DA N6 2 5 DT O4 2.950 2.850 3.050 2.866 2.823 2.913 0.027 2 0 "[ ]" 2
23 1 5 DT H3 2 4 DA N1 1.990 . 2.090 1.910 1.854 2.050 0.036 2 0 "[ ]" 2
24 1 5 DT O4 2 4 DA H61 1.950 . 2.050 1.841 1.822 1.856 0.028 2 0 "[ ]" 2
25 1 5 DT N3 2 4 DA N1 2.900 2.800 3.000 2.915 2.857 3.046 0.046 4 0 "[ ]" 2
26 1 5 DT O4 2 4 DA N6 2.950 2.850 3.050 2.832 2.812 2.842 0.038 2 0 "[ ]" 2
27 1 6 DC N3 2 3 DG H1 1.990 . 2.090 1.968 1.943 2.009 . 0 0 "[ ]" 2
28 1 6 DC H41 2 3 DG O6 1.950 . 2.050 1.912 1.870 1.944 . 0 0 "[ ]" 2
29 1 6 DC O2 2 3 DG H21 1.950 . 2.050 1.862 1.818 1.967 0.032 3 0 "[ ]" 2
30 1 6 DC N3 2 3 DG N1 2.900 2.800 3.000 2.975 2.951 3.012 0.012 4 0 "[ ]" 2
31 1 6 DC N4 2 3 DG O6 2.950 2.850 3.050 2.894 2.863 2.926 . 0 0 "[ ]" 2
32 1 6 DC O2 2 3 DG N2 2.950 2.850 3.050 2.856 2.817 2.956 0.033 3 0 "[ ]" 2
33 1 7 DC N3 2 2 DG H1 1.990 . 2.090 1.985 1.952 2.004 . 0 0 "[ ]" 2
34 1 7 DC H41 2 2 DG O6 1.950 . 2.050 1.956 1.835 2.066 0.016 3 0 "[ ]" 2
35 1 7 DC O2 2 2 DG H21 1.950 . 2.050 1.867 1.797 1.966 0.053 1 0 "[ ]" 2
36 1 7 DC N3 2 2 DG N1 2.900 2.800 3.000 2.990 2.959 3.010 0.010 2 0 "[ ]" 2
37 1 7 DC N4 2 2 DG O6 2.950 2.850 3.050 2.949 2.822 3.052 0.028 4 0 "[ ]" 2
38 1 7 DC O2 2 2 DG N2 2.950 2.850 3.050 2.841 2.794 2.941 0.056 1 0 "[ ]" 2
39 1 8 DG H1 2 1 DC N3 1.990 . 2.090 1.963 1.928 2.000 . 0 0 "[ ]" 2
40 1 8 DG O6 2 1 DC H41 1.950 . 2.050 2.001 1.882 2.088 0.038 1 0 "[ ]" 2
41 1 8 DG H21 2 1 DC O2 1.950 . 2.050 1.880 1.843 1.922 0.007 4 0 "[ ]" 2
42 1 8 DG N1 2 1 DC N3 2.900 2.800 3.000 2.961 2.929 3.004 0.004 4 0 "[ ]" 2
43 1 8 DG O6 2 1 DC N4 2.950 2.850 3.050 2.930 2.856 2.975 . 0 0 "[ ]" 2
44 1 8 DG N2 2 1 DC O2 2.950 2.850 3.050 2.869 2.844 2.911 0.006 1 0 "[ ]" 2
stop_
save_
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