NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393334 |
1qkg   |
4409 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qkg
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 251
_Distance_constraint_stats_list.Viol_count 114
_Distance_constraint_stats_list.Viol_total 31.833
_Distance_constraint_stats_list.Viol_max 1.063
_Distance_constraint_stats_list.Viol_rms 0.2134
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1268
_Distance_constraint_stats_list.Viol_average_violations_only 0.2792
_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 2.311 0.612 1 1 [+]
1 2 DG 0.994 0.612 1 1 [+]
1 3 DC 2.519 0.887 1 1 [+]
1 4 DA 3.812 1.063 1 1 [+]
1 5 64T 0.262 0.218 1 0 "[ ]"
1 6 TA3 0.986 0.558 1 1 [+]
1 7 DA 3.515 0.811 1 1 [+]
1 8 DC 2.307 0.792 1 1 [+]
1 9 DG 1.882 0.666 1 1 [+]
1 10 DC 1.047 0.588 1 1 [+]
2 1 DG 1.001 0.337 1 0 "[ ]"
2 2 DC 3.374 0.710 1 1 [+]
2 3 DG 0.968 0.425 1 0 "[ ]"
2 4 DT 1.075 0.668 1 1 [+]
2 5 DG 3.626 0.668 1 1 [+]
2 6 DA 2.615 0.790 1 1 [+]
2 7 DT 2.729 0.584 1 1 [+]
2 8 DG 1.467 0.570 1 1 [+]
2 9 DC 1.882 0.748 1 1 [+]
2 10 DG 0.261 0.181 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 H6 1 2 DG H8 4.640 3.940 5.340 4.290 4.290 4.290 . 0 0 "[ ]" 1
2 1 2 DG H8 1 3 DC H6 4.340 3.470 5.210 5.491 5.491 5.491 0.281 1 0 "[ ]" 1
3 1 3 DC H6 1 4 DA H8 5.000 4.000 6.000 5.500 5.500 5.500 . 0 0 "[ ]" 1
4 1 7 DA H8 1 8 DC H6 4.690 3.990 5.390 5.273 5.273 5.273 . 0 0 "[ ]" 1
5 1 8 DC H6 1 9 DG H8 4.410 3.530 5.290 4.456 4.456 4.456 . 0 0 "[ ]" 1
6 1 9 DG H8 1 10 DC H6 4.730 3.780 5.680 5.223 5.223 5.223 . 0 0 "[ ]" 1
7 2 3 DG H8 2 4 DT H6 4.890 3.910 5.870 5.466 5.466 5.466 . 0 0 "[ ]" 1
8 2 4 DT H6 2 5 DG H8 4.970 4.220 5.720 5.689 5.689 5.689 . 0 0 "[ ]" 1
9 2 6 DA H8 2 7 DT H6 4.670 3.740 5.600 4.748 4.748 4.748 . 0 0 "[ ]" 1
10 2 7 DT H6 2 8 DG H8 4.870 3.900 5.840 4.824 4.824 4.824 . 0 0 "[ ]" 1
11 2 8 DG H8 2 9 DC H6 4.780 4.060 5.500 4.891 4.891 4.891 . 0 0 "[ ]" 1
12 2 9 DC H6 2 10 DG H8 4.440 3.550 5.330 4.064 4.064 4.064 . 0 0 "[ ]" 1
13 1 1 DC H1' 1 1 DC H6 2.960 2.660 3.260 3.684 3.684 3.684 0.424 1 0 "[ ]" 1
14 1 2 DG H1' 1 2 DG H8 3.430 3.090 3.770 3.797 3.797 3.797 0.027 1 0 "[ ]" 1
15 1 3 DC H1' 1 3 DC H6 3.690 3.320 4.060 3.720 3.720 3.720 . 0 0 "[ ]" 1
16 1 4 DA H1' 1 4 DA H8 3.580 3.220 3.940 3.740 3.740 3.740 . 0 0 "[ ]" 1
17 1 7 DA H1' 1 7 DA H8 3.560 3.200 3.920 3.878 3.878 3.878 . 0 0 "[ ]" 1
18 1 8 DC H1' 1 8 DC H6 3.550 3.200 3.900 3.804 3.804 3.804 . 0 0 "[ ]" 1
19 1 9 DG H1' 1 9 DG H8 3.850 3.470 4.230 3.845 3.845 3.845 . 0 0 "[ ]" 1
20 1 10 DC H1' 1 10 DC H6 3.630 3.270 3.990 3.713 3.713 3.713 . 0 0 "[ ]" 1
21 2 2 DC H1' 2 2 DC H6 3.240 2.920 3.560 3.677 3.677 3.677 0.117 1 0 "[ ]" 1
22 2 4 DT H1' 2 4 DT H6 3.650 3.280 4.020 3.750 3.750 3.750 . 0 0 "[ ]" 1
23 2 5 DG H1' 2 5 DG H8 3.810 3.430 4.190 3.894 3.894 3.894 . 0 0 "[ ]" 1
24 2 6 DA H1' 2 6 DA H8 3.300 2.970 3.630 3.841 3.841 3.841 0.211 1 0 "[ ]" 1
25 2 7 DT H1' 2 7 DT H6 3.480 3.130 3.830 3.845 3.845 3.845 0.015 1 0 "[ ]" 1
26 2 8 DG H1' 2 8 DG H8 3.520 3.170 3.870 3.837 3.837 3.837 . 0 0 "[ ]" 1
27 2 9 DC H1' 2 9 DC H6 3.260 2.930 3.590 3.747 3.747 3.747 0.157 1 0 "[ ]" 1
28 2 10 DG H1' 2 10 DG H8 3.450 3.110 3.790 3.836 3.836 3.836 0.046 1 0 "[ ]" 1
29 1 1 DC H1' 1 2 DG H8 3.370 3.030 3.710 4.322 4.322 4.322 0.612 1 1 [+] 1
30 1 2 DG H1' 1 3 DC H6 3.230 2.910 3.550 3.169 3.169 3.169 . 0 0 "[ ]" 1
31 1 3 DC H1' 1 4 DA H8 3.510 3.160 3.860 4.747 4.747 4.747 0.887 1 1 [+] 1
32 1 6 TA3 H1' 1 7 DA H8 4.190 3.770 4.610 3.921 3.921 3.921 . 0 0 "[ ]" 1
33 1 7 DA H1' 1 8 DC H6 3.350 3.010 3.690 3.276 3.276 3.276 . 0 0 "[ ]" 1
34 1 8 DC H1' 1 9 DG H8 3.600 3.240 3.960 3.783 3.783 3.783 . 0 0 "[ ]" 1
35 1 9 DG H1' 1 10 DC H6 3.200 2.880 3.520 3.014 3.014 3.014 . 0 0 "[ ]" 1
36 2 1 DG H1' 2 2 DC H6 3.110 2.800 3.420 3.244 3.244 3.244 . 0 0 "[ ]" 1
37 2 2 DC H1' 2 3 DG H8 3.300 2.970 3.630 3.988 3.988 3.988 0.358 1 0 "[ ]" 1
38 2 3 DG H1' 2 4 DT H6 3.460 3.110 3.810 3.387 3.387 3.387 . 0 0 "[ ]" 1
39 2 4 DT H1' 2 5 DG H8 3.510 3.160 3.860 4.528 4.528 4.528 0.668 1 1 [+] 1
40 2 5 DG H1' 2 6 DA H8 3.680 3.310 4.050 4.215 4.215 4.215 0.165 1 0 "[ ]" 1
41 2 6 DA H1' 2 7 DT H6 3.840 3.460 4.220 3.809 3.809 3.809 . 0 0 "[ ]" 1
42 2 7 DT H1' 2 8 DG H8 3.650 3.280 4.020 4.509 4.509 4.509 0.489 1 0 "[ ]" 1
43 2 8 DG H1' 2 9 DC H6 3.230 2.910 3.550 2.976 2.976 2.976 . 0 0 "[ ]" 1
44 2 9 DC H1' 2 10 DG H8 3.800 3.420 4.180 3.906 3.906 3.906 . 0 0 "[ ]" 1
45 1 1 DC H2' 1 1 DC H6 2.490 2.240 2.740 2.277 2.277 2.277 . 0 0 "[ ]" 1
46 1 3 DC Q2' 1 3 DC H6 . 2.740 2.920 2.521 2.521 2.521 0.219 1 0 "[ ]" 1
47 1 4 DA H2'' 1 4 DA H8 2.710 2.440 2.980 3.093 3.093 3.093 0.113 1 0 "[ ]" 1
48 1 7 DA Q2' 1 7 DA H8 2.640 2.600 2.900 2.439 2.439 2.439 0.161 1 0 "[ ]" 1
49 1 8 DC Q2' 1 8 DC H6 . 2.570 2.700 2.311 2.311 2.311 0.259 1 0 "[ ]" 1
50 1 9 DG Q2' 1 9 DG H8 . 2.570 2.730 2.348 2.348 2.348 0.222 1 0 "[ ]" 1
51 2 2 DC Q2' 2 2 DC H6 . 2.580 2.680 2.218 2.218 2.218 0.362 1 0 "[ ]" 1
52 2 4 DT Q2' 2 4 DT H6 . 2.860 2.920 2.677 2.677 2.677 0.183 1 0 "[ ]" 1
53 2 5 DG H2' 2 5 DG H8 2.680 2.410 2.950 2.483 2.483 2.483 . 0 0 "[ ]" 1
54 2 6 DA Q2' 2 6 DA H8 2.790 2.790 3.070 2.521 2.521 2.521 0.269 1 0 "[ ]" 1
55 2 7 DT H2' 2 7 DT H6 2.650 2.380 2.920 2.506 2.506 2.506 . 0 0 "[ ]" 1
56 2 9 DC Q2' 2 9 DC H6 . 2.530 2.620 2.200 2.200 2.200 0.330 1 0 "[ ]" 1
57 1 1 DC H2'' 1 1 DC H6 3.080 2.770 3.390 3.726 3.726 3.726 0.336 1 0 "[ ]" 1
58 1 4 DA H2' 1 4 DA H8 3.090 2.780 3.400 2.498 2.498 2.498 0.282 1 0 "[ ]" 1
59 2 5 DG H2'' 2 5 DG H8 2.950 2.650 3.250 3.738 3.738 3.738 0.488 1 0 "[ ]" 1
60 2 7 DT H2'' 2 7 DT H6 3.110 2.800 3.420 3.880 3.880 3.880 0.460 1 0 "[ ]" 1
61 1 1 DC H2' 1 2 DG H8 3.240 2.750 3.730 2.829 2.829 2.829 . 0 0 "[ ]" 1
62 1 3 DC Q2' 1 4 DA H8 3.490 3.140 3.610 2.878 2.878 2.878 0.262 1 0 "[ ]" 1
63 1 6 TA3 H2' 1 7 DA H8 3.500 3.150 3.850 3.726 3.726 3.726 . 0 0 "[ ]" 1
64 1 8 DC Q2' 1 9 DG H8 3.080 2.770 3.390 2.662 2.662 2.662 0.108 1 0 "[ ]" 1
65 1 9 DG Q2' 1 10 DC H6 3.330 3.000 3.660 2.682 2.682 2.682 0.318 1 0 "[ ]" 1
66 2 1 DG Q2' 2 2 DC H6 . 3.090 3.260 2.759 2.759 2.759 0.331 1 0 "[ ]" 1
67 2 2 DC Q2' 2 3 DG H8 . 3.160 3.190 2.735 2.735 2.735 0.425 1 0 "[ ]" 1
68 2 3 DG Q2' 2 4 DT H6 . 3.120 3.590 3.197 3.197 3.197 . 0 0 "[ ]" 1
69 2 5 DG H2' 2 6 DA H8 3.580 3.220 3.940 3.844 3.844 3.844 . 0 0 "[ ]" 1
70 2 6 DA Q2' 2 7 DT H6 3.530 3.180 3.840 3.389 3.389 3.389 . 0 0 "[ ]" 1
71 2 7 DT H2' 2 8 DG H8 3.580 3.220 3.940 3.737 3.737 3.737 . 0 0 "[ ]" 1
72 1 2 DG H2'' 1 3 DC H6 3.240 2.920 3.560 3.016 3.016 3.016 . 0 0 "[ ]" 1
73 1 6 TA3 H2'' 1 7 DA H8 3.210 2.890 3.530 3.177 3.177 3.177 . 0 0 "[ ]" 1
74 2 5 DG H2'' 2 6 DA H8 3.420 3.080 3.760 3.438 3.438 3.438 . 0 0 "[ ]" 1
75 2 7 DT H2'' 2 8 DG H8 3.090 2.780 3.400 3.028 3.028 3.028 . 0 0 "[ ]" 1
76 1 1 DC H3' 1 1 DC H6 3.290 2.960 3.620 3.673 3.673 3.673 0.053 1 0 "[ ]" 1
77 1 3 DC H3' 1 3 DC H6 3.410 3.070 3.750 3.771 3.771 3.771 0.021 1 0 "[ ]" 1
78 1 4 DA H3' 1 4 DA H8 3.590 3.230 3.950 4.717 4.717 4.717 0.767 1 1 [+] 1
79 1 7 DA H3' 1 7 DA H8 3.660 3.290 4.030 4.841 4.841 4.841 0.811 1 1 [+] 1
80 1 8 DC H3' 1 8 DC H6 3.370 3.030 3.710 4.502 4.502 4.502 0.792 1 1 [+] 1
81 1 9 DG H3' 1 9 DG H8 3.580 3.220 3.940 4.606 4.606 4.606 0.666 1 1 [+] 1
82 1 10 DC H3' 1 10 DC H6 3.240 2.920 3.560 4.148 4.148 4.148 0.588 1 1 [+] 1
83 2 2 DC H3' 2 2 DC H6 3.380 3.040 3.720 4.430 4.430 4.430 0.710 1 1 [+] 1
84 2 4 DT H3' 2 4 DT H6 3.570 3.210 3.930 4.119 4.119 4.119 0.189 1 0 "[ ]" 1
85 2 5 DG H3' 2 5 DG H8 3.600 3.240 3.960 4.408 4.408 4.408 0.448 1 0 "[ ]" 1
86 2 6 DA H3' 2 6 DA H8 3.680 3.310 4.050 4.840 4.840 4.840 0.790 1 1 [+] 1
87 2 7 DT H3' 2 7 DT H6 3.540 3.190 3.890 4.474 4.474 4.474 0.584 1 1 [+] 1
88 2 8 DG H3' 2 8 DG H8 3.430 3.090 3.770 4.340 4.340 4.340 0.570 1 1 [+] 1
89 2 9 DC H3' 2 9 DC H6 3.210 2.890 3.530 4.278 4.278 4.278 0.748 1 1 [+] 1
90 1 3 DC H3' 1 4 DA H8 4.680 3.980 5.380 5.377 5.377 5.377 . 0 0 "[ ]" 1
91 1 6 TA3 H3' 1 7 DA H8 4.400 3.740 5.060 5.618 5.618 5.618 0.558 1 1 [+] 1
92 1 7 DA H3' 1 8 DC H6 4.670 3.970 5.370 5.271 5.271 5.271 . 0 0 "[ ]" 1
93 2 2 DC H3' 2 3 DG H8 4.690 3.990 5.390 5.435 5.435 5.435 0.045 1 0 "[ ]" 1
94 2 6 DA H3' 2 7 DT H6 4.800 4.080 5.520 6.086 6.086 6.086 0.566 1 1 [+] 1
95 2 7 DT H3' 2 8 DG H8 4.600 3.910 5.290 5.618 5.618 5.618 0.328 1 0 "[ ]" 1
96 2 8 DG H3' 2 9 DC H6 4.800 4.080 5.520 5.286 5.286 5.286 . 0 0 "[ ]" 1
97 1 1 DC H4' 1 1 DC H6 3.860 3.470 4.250 4.666 4.666 4.666 0.416 1 0 "[ ]" 1
98 1 4 DA H4' 1 4 DA H8 4.090 3.680 4.500 5.563 5.563 5.563 1.063 1 1 [+] 1
99 1 7 DA H4' 1 7 DA H8 4.340 3.910 4.770 5.508 5.508 5.508 0.738 1 1 [+] 1
100 1 8 DC H4' 1 8 DC H6 4.110 3.700 4.520 4.953 4.953 4.953 0.433 1 0 "[ ]" 1
101 1 9 DG H4' 1 9 DG H8 4.800 4.320 5.280 5.152 5.152 5.152 . 0 0 "[ ]" 1
102 1 10 DC H4' 1 10 DC H6 4.800 4.320 5.280 4.519 4.519 4.519 . 0 0 "[ ]" 1
103 2 2 DC H4' 2 2 DC H6 4.240 3.820 4.660 4.629 4.629 4.629 . 0 0 "[ ]" 1
104 2 4 DT H4' 2 4 DT H6 4.440 4.000 4.880 4.583 4.583 4.583 . 0 0 "[ ]" 1
105 2 5 DG H4' 2 5 DG H8 3.900 3.510 4.290 4.864 4.864 4.864 0.574 1 1 [+] 1
106 2 6 DA H4' 2 6 DA H8 4.750 4.280 5.220 5.326 5.326 5.326 0.106 1 0 "[ ]" 1
107 2 7 DT H4' 2 7 DT H6 4.800 3.840 5.760 4.830 4.830 4.830 . 0 0 "[ ]" 1
108 2 8 DG H4' 2 8 DG H8 4.800 3.840 5.760 5.138 5.138 5.138 . 0 0 "[ ]" 1
109 2 9 DC H4' 2 9 DC H6 3.880 3.490 4.270 4.612 4.612 4.612 0.342 1 0 "[ ]" 1
110 1 1 DC H5 1 1 DC H6 2.540 2.410 2.670 2.317 2.317 2.317 0.093 1 0 "[ ]" 1
111 1 3 DC H5 1 3 DC H6 2.540 2.410 2.670 2.465 2.465 2.465 . 0 0 "[ ]" 1
112 1 8 DC H5 1 8 DC H6 2.540 2.410 2.670 2.505 2.505 2.505 . 0 0 "[ ]" 1
113 1 10 DC H5 1 10 DC H6 2.540 2.410 2.670 2.641 2.641 2.641 . 0 0 "[ ]" 1
114 2 2 DC H5 2 2 DC H6 2.540 2.410 2.670 2.544 2.544 2.544 . 0 0 "[ ]" 1
115 2 9 DC H5 2 9 DC H6 2.540 2.410 2.670 2.468 2.468 2.468 . 0 0 "[ ]" 1
116 1 2 DG H8 1 3 DC H5 3.630 3.270 3.990 3.815 3.815 3.815 . 0 0 "[ ]" 1
117 1 7 DA H8 1 8 DC H5 3.660 3.290 4.030 4.047 4.047 4.047 0.017 1 0 "[ ]" 1
118 1 9 DG H8 1 10 DC H5 3.990 3.590 4.390 3.790 3.790 3.790 . 0 0 "[ ]" 1
119 2 1 DG H8 2 2 DC H5 4.090 3.680 4.500 4.168 4.168 4.168 . 0 0 "[ ]" 1
120 2 8 DG H8 2 9 DC H5 3.370 3.030 3.710 3.625 3.625 3.625 . 0 0 "[ ]" 1
121 1 3 DC H1' 1 3 DC H5 4.630 3.940 5.320 5.504 5.504 5.504 0.184 1 0 "[ ]" 1
122 1 8 DC H1' 1 8 DC H5 4.900 4.160 5.640 5.570 5.570 5.570 . 0 0 "[ ]" 1
123 2 2 DC H1' 2 2 DC H5 4.860 4.130 5.590 5.535 5.535 5.535 . 0 0 "[ ]" 1
124 2 9 DC H1' 2 9 DC H5 4.770 4.050 5.490 5.534 5.534 5.534 0.044 1 0 "[ ]" 1
125 1 1 DC H2' 1 1 DC H5 4.070 3.660 4.480 4.180 4.180 4.180 . 0 0 "[ ]" 1
126 1 3 DC Q2' 1 3 DC H5 3.790 3.410 4.170 4.394 4.394 4.394 0.224 1 0 "[ ]" 1
127 1 8 DC Q2' 1 8 DC H5 . 4.360 4.370 4.510 4.510 4.510 0.140 1 0 "[ ]" 1
128 2 2 DC Q2' 2 2 DC H5 . 4.200 4.230 4.427 4.427 4.427 0.197 1 0 "[ ]" 1
129 2 9 DC Q2' 2 9 DC H5 4.080 3.670 4.490 4.269 4.269 4.269 . 0 0 "[ ]" 1
130 1 7 DA Q2' 1 8 DC H5 3.740 3.180 4.300 3.438 3.438 3.438 . 0 0 "[ ]" 1
131 2 1 DG Q2' 2 2 DC H5 3.550 3.020 4.080 3.193 3.193 3.193 . 0 0 "[ ]" 1
132 1 4 DA H1' 1 4 DA H2 4.420 3.760 5.080 4.815 4.815 4.815 . 0 0 "[ ]" 1
133 1 7 DA H1' 1 7 DA H2 4.510 3.830 5.190 4.606 4.606 4.606 . 0 0 "[ ]" 1
134 2 6 DA H1' 2 6 DA H2 4.850 4.120 5.580 4.527 4.527 4.527 . 0 0 "[ ]" 1
135 1 1 DC H1' 1 1 DC H2' 3.020 2.720 3.320 3.066 3.066 3.066 . 0 0 "[ ]" 1
136 1 4 DA H1' 1 4 DA H2'' 2.870 2.580 3.160 2.489 2.489 2.489 0.091 1 0 "[ ]" 1
137 1 5 64T H1' 1 5 64T H2' 2.600 2.340 2.860 2.903 2.903 2.903 0.043 1 0 "[ ]" 1
138 1 6 TA3 H1' 1 6 TA3 H2' 3.050 2.740 3.360 3.081 3.081 3.081 . 0 0 "[ ]" 1
139 1 7 DA H1' 1 7 DA Q2' 2.860 2.570 2.930 2.500 2.500 2.500 0.070 1 0 "[ ]" 1
140 1 8 DC H1' 1 8 DC Q2' . 2.730 2.770 2.435 2.435 2.435 0.295 1 0 "[ ]" 1
141 1 9 DG H1' 1 9 DG Q2' . 2.340 2.580 2.358 2.358 2.358 . 0 0 "[ ]" 1
142 2 2 DC H1' 2 2 DC Q2' . 2.720 2.740 2.274 2.274 2.274 0.446 1 0 "[ ]" 1
143 2 3 DG H1' 2 3 DG Q2' 2.520 2.270 2.560 2.535 2.535 2.535 . 0 0 "[ ]" 1
144 2 5 DG H1' 2 5 DG H2' 3.060 2.750 3.370 3.154 3.154 3.154 . 0 0 "[ ]" 1
145 2 6 DA H1' 2 6 DA Q2' 2.610 2.350 2.850 2.392 2.392 2.392 . 0 0 "[ ]" 1
146 2 7 DT H1' 2 7 DT H2' 3.020 2.720 3.320 3.152 3.152 3.152 . 0 0 "[ ]" 1
147 2 10 DG H1' 2 10 DG H2' 2.740 2.470 3.010 3.043 3.043 3.043 0.033 1 0 "[ ]" 1
148 1 1 DC H1' 1 1 DC H2'' 2.380 2.140 2.620 2.396 2.396 2.396 . 0 0 "[ ]" 1
149 1 4 DA H1' 1 4 DA H2' 2.610 2.350 2.870 3.109 3.109 3.109 0.239 1 0 "[ ]" 1
150 1 6 TA3 H1' 1 6 TA3 H2'' 2.640 2.380 2.900 2.530 2.530 2.530 . 0 0 "[ ]" 1
151 2 5 DG H1' 2 5 DG H2'' 2.730 2.460 3.000 2.535 2.535 2.535 . 0 0 "[ ]" 1
152 2 7 DT H1' 2 7 DT H2'' 2.510 2.260 2.760 2.467 2.467 2.467 . 0 0 "[ ]" 1
153 2 10 DG H1' 2 10 DG H2'' 2.360 2.120 2.600 2.465 2.465 2.465 . 0 0 "[ ]" 1
154 1 1 DC H1' 1 1 DC H3' 3.550 3.200 3.900 3.892 3.892 3.892 . 0 0 "[ ]" 1
155 1 4 DA H1' 1 4 DA H3' 3.600 3.240 3.960 3.748 3.748 3.748 . 0 0 "[ ]" 1
156 1 6 TA3 H1' 1 6 TA3 H3' 3.590 3.230 3.950 3.654 3.654 3.654 . 0 0 "[ ]" 1
157 1 7 DA H1' 1 7 DA H3' 3.820 3.440 4.200 3.754 3.754 3.754 . 0 0 "[ ]" 1
158 1 8 DC H1' 1 8 DC H3' 3.320 2.990 3.650 3.640 3.640 3.640 . 0 0 "[ ]" 1
159 1 9 DG H1' 1 9 DG H3' 3.320 2.990 3.650 3.713 3.713 3.713 0.063 1 0 "[ ]" 1
160 1 10 DC H1' 1 10 DC H3' 3.760 3.380 4.140 3.823 3.823 3.823 . 0 0 "[ ]" 1
161 2 1 DG H1' 2 1 DG H3' 3.600 3.240 3.960 3.708 3.708 3.708 . 0 0 "[ ]" 1
162 2 2 DC H1' 2 2 DC H3' 3.370 3.030 3.710 3.640 3.640 3.640 . 0 0 "[ ]" 1
163 2 3 DG H1' 2 3 DG H3' 3.880 3.490 4.270 3.629 3.629 3.629 . 0 0 "[ ]" 1
164 2 5 DG H1' 2 5 DG H3' 3.260 2.930 3.590 3.721 3.721 3.721 0.131 1 0 "[ ]" 1
165 2 6 DA H1' 2 6 DA H3' 3.300 2.970 3.630 3.545 3.545 3.545 . 0 0 "[ ]" 1
166 2 9 DC H1' 2 9 DC H3' 3.360 3.020 3.700 3.754 3.754 3.754 0.054 1 0 "[ ]" 1
167 2 10 DG H1' 2 10 DG H3' 3.690 3.320 4.060 3.813 3.813 3.813 . 0 0 "[ ]" 1
168 1 3 DC H1' 1 3 DC H4' 2.710 2.440 2.980 3.182 3.182 3.182 0.202 1 0 "[ ]" 1
169 1 4 DA H1' 1 4 DA H4' 3.240 2.920 3.560 2.942 2.942 2.942 . 0 0 "[ ]" 1
170 1 6 TA3 H1' 1 6 TA3 H4' 2.950 2.650 3.250 3.078 3.078 3.078 . 0 0 "[ ]" 1
171 1 7 DA H1' 1 7 DA H4' 3.440 3.100 3.780 3.099 3.099 3.099 0.001 1 0 "[ ]" 1
172 1 8 DC H1' 1 8 DC H4' 2.680 2.410 2.950 2.724 2.724 2.724 . 0 0 "[ ]" 1
173 1 9 DG H1' 1 9 DG H4' 2.930 2.640 3.220 2.817 2.817 2.817 . 0 0 "[ ]" 1
174 1 10 DC H1' 1 10 DC H4' 2.830 2.550 3.110 3.251 3.251 3.251 0.141 1 0 "[ ]" 1
175 2 2 DC H1' 2 2 DC H4' 2.730 2.460 3.000 3.167 3.167 3.167 0.167 1 0 "[ ]" 1
176 2 5 DG H1' 2 5 DG H4' 2.690 2.420 2.960 3.417 3.417 3.417 0.457 1 0 "[ ]" 1
177 2 6 DA H1' 2 6 DA H4' 3.200 2.880 3.520 2.371 2.371 2.371 0.509 1 1 [+] 1
178 2 9 DC H1' 2 9 DC H4' 2.770 2.490 3.050 3.051 3.051 3.051 0.001 1 0 "[ ]" 1
179 1 1 DC H2' 1 1 DC H2'' 1.760 . 1.850 1.763 1.763 1.763 . 0 0 "[ ]" 1
180 1 2 DG H2' 1 2 DG H2'' 1.760 . 1.850 1.784 1.784 1.784 . 0 0 "[ ]" 1
181 1 3 DC H2' 1 3 DC H2'' 1.760 . 1.850 1.813 1.813 1.813 . 0 0 "[ ]" 1
182 1 4 DA H2' 1 4 DA H2'' 1.760 . 1.850 1.837 1.837 1.837 . 0 0 "[ ]" 1
183 1 5 64T H2' 1 5 64T H2'' 1.760 . 1.850 1.809 1.809 1.809 . 0 0 "[ ]" 1
184 1 6 TA3 H2' 1 6 TA3 H2'' 1.760 . 1.850 1.786 1.786 1.786 . 0 0 "[ ]" 1
185 1 7 DA H2' 1 7 DA H2'' 1.760 . 1.850 1.772 1.772 1.772 . 0 0 "[ ]" 1
186 1 8 DC H2' 1 8 DC H2'' 1.760 . 1.850 1.813 1.813 1.813 . 0 0 "[ ]" 1
187 1 9 DG H2' 1 9 DG H2'' 1.760 . 1.850 1.807 1.807 1.807 . 0 0 "[ ]" 1
188 1 10 DC H2' 1 10 DC H2'' 1.760 . 1.850 1.815 1.815 1.815 . 0 0 "[ ]" 1
189 2 1 DG H2' 2 1 DG H2'' 1.760 . 1.850 1.761 1.761 1.761 . 0 0 "[ ]" 1
190 2 2 DC H2' 2 2 DC H2'' 1.760 . 1.850 1.839 1.839 1.839 . 0 0 "[ ]" 1
191 2 3 DG H2' 2 3 DG H2'' 1.760 . 1.850 1.781 1.781 1.781 . 0 0 "[ ]" 1
192 2 4 DT H2' 2 4 DT H2'' 1.760 . 1.850 1.766 1.766 1.766 . 0 0 "[ ]" 1
193 2 5 DG H2' 2 5 DG H2'' 1.760 . 1.850 1.767 1.767 1.767 . 0 0 "[ ]" 1
194 2 6 DA H2' 2 6 DA H2'' 1.760 . 1.850 1.796 1.796 1.796 . 0 0 "[ ]" 1
195 2 7 DT H2' 2 7 DT H2'' 1.760 . 1.850 1.799 1.799 1.799 . 0 0 "[ ]" 1
196 2 8 DG H2' 2 8 DG H2'' 1.760 . 1.850 1.807 1.807 1.807 . 0 0 "[ ]" 1
197 2 9 DC H2' 2 9 DC H2'' 1.760 . 1.850 1.790 1.790 1.790 . 0 0 "[ ]" 1
198 2 10 DG H2' 2 10 DG H2'' 1.760 . 1.850 1.738 1.738 1.738 . 0 0 "[ ]" 1
199 1 1 DC H2' 1 1 DC H3' 2.550 2.300 2.800 2.298 2.298 2.298 0.002 1 0 "[ ]" 1
200 1 3 DC Q2' 1 3 DC H3' 2.620 2.360 2.880 2.327 2.327 2.327 0.033 1 0 "[ ]" 1
201 1 4 DA H2'' 1 4 DA H3' 3.080 2.770 3.390 2.720 2.720 2.720 0.050 1 0 "[ ]" 1
202 1 6 TA3 H2' 1 6 TA3 H3' 2.560 2.300 2.820 2.385 2.385 2.385 . 0 0 "[ ]" 1
203 2 1 DG Q2' 2 1 DG H3' 2.780 2.640 3.060 2.307 2.307 2.307 0.333 1 0 "[ ]" 1
204 2 2 DC Q2' 2 2 DC H3' 2.630 2.430 2.890 2.313 2.313 2.313 0.117 1 0 "[ ]" 1
205 2 4 DT Q2' 2 4 DT H3' 2.720 2.450 2.990 2.415 2.415 2.415 0.035 1 0 "[ ]" 1
206 2 5 DG H2' 2 5 DG H3' 2.870 2.580 3.160 2.125 2.125 2.125 0.455 1 0 "[ ]" 1
207 2 7 DT H2' 2 7 DT H3' 2.820 2.540 3.100 2.469 2.469 2.469 0.071 1 0 "[ ]" 1
208 2 9 DC Q2' 2 9 DC H3' 2.720 2.470 2.990 2.326 2.326 2.326 0.144 1 0 "[ ]" 1
209 2 10 DG H2' 2 10 DG H3' 2.630 2.370 2.890 2.463 2.463 2.463 . 0 0 "[ ]" 1
210 1 1 DC H2'' 1 1 DC H3' 3.070 2.760 3.380 2.941 2.941 2.941 . 0 0 "[ ]" 1
211 1 6 TA3 H2'' 1 6 TA3 H3' 2.760 2.480 3.040 2.558 2.558 2.558 . 0 0 "[ ]" 1
212 1 7 DA Q2' 1 7 DA H3' 2.770 2.490 3.050 2.217 2.217 2.217 0.273 1 0 "[ ]" 1
213 1 9 DG Q2' 1 9 DG H3' 2.350 2.120 2.580 2.258 2.258 2.258 . 0 0 "[ ]" 1
214 2 5 DG H2'' 2 5 DG H3' 3.030 2.730 3.330 2.489 2.489 2.489 0.241 1 0 "[ ]" 1
215 2 10 DG H2'' 2 10 DG H3' 2.670 2.400 2.940 2.807 2.807 2.807 . 0 0 "[ ]" 1
216 1 1 DC H2' 1 1 DC H4' 3.770 3.390 4.150 3.971 3.971 3.971 . 0 0 "[ ]" 1
217 1 2 DG H2' 1 2 DG H4' 4.160 3.740 4.580 3.787 3.787 3.787 . 0 0 "[ ]" 1
218 1 2 DG H2'' 1 2 DG H4' 3.700 3.330 4.070 4.083 4.083 4.083 0.013 1 0 "[ ]" 1
219 1 4 DA H2' 1 4 DA H4' 3.760 3.380 4.140 3.784 3.784 3.784 . 0 0 "[ ]" 1
220 1 6 TA3 H2' 1 6 TA3 H4' 4.060 3.650 4.470 3.775 3.775 3.775 . 0 0 "[ ]" 1
221 1 6 TA3 H2'' 1 6 TA3 H4' 3.280 2.950 3.610 4.038 4.038 4.038 0.428 1 0 "[ ]" 1
222 1 7 DA Q2' 1 7 DA H4' . 4.280 4.360 3.564 3.564 3.564 0.716 1 1 [+] 1
223 1 9 DG Q2' 1 9 DG H4' 4.330 3.900 4.760 3.527 3.527 3.527 0.373 1 0 "[ ]" 1
224 1 1 DC H3' 1 1 DC H4' 2.410 2.170 2.650 3.025 3.025 3.025 0.375 1 0 "[ ]" 1
225 1 3 DC H3' 1 3 DC H4' 2.500 2.250 2.750 2.883 2.883 2.883 0.133 1 0 "[ ]" 1
226 1 4 DA H3' 1 4 DA H4' 2.570 2.310 2.830 2.880 2.880 2.880 0.050 1 0 "[ ]" 1
227 1 5 64T H3' 1 5 64T H4' 2.610 2.350 2.870 3.088 3.088 3.088 0.218 1 0 "[ ]" 1
228 1 6 TA3 H3' 1 6 TA3 H4' 2.720 2.450 2.990 2.747 2.747 2.747 . 0 0 "[ ]" 1
229 1 7 DA H3' 1 7 DA H4' 2.490 2.240 2.740 2.884 2.884 2.884 0.144 1 0 "[ ]" 1
230 1 8 DC H3' 1 8 DC H4' 2.430 2.190 2.670 2.854 2.854 2.854 0.184 1 0 "[ ]" 1
231 1 10 DC H3' 1 10 DC H4' 2.570 2.310 2.830 2.827 2.827 2.827 . 0 0 "[ ]" 1
232 2 1 DG H3' 2 1 DG H4' 2.450 2.200 2.700 3.037 3.037 3.037 0.337 1 0 "[ ]" 1
233 2 2 DC H3' 2 2 DC H4' 2.550 2.300 2.800 2.745 2.745 2.745 . 0 0 "[ ]" 1
234 2 5 DG H3' 2 5 DG H4' 2.580 2.320 2.840 2.792 2.792 2.792 . 0 0 "[ ]" 1
235 2 7 DT H3' 2 7 DT H4' 2.400 2.160 2.640 2.855 2.855 2.855 0.215 1 0 "[ ]" 1
236 2 10 DG H3' 2 10 DG H4' 2.540 2.290 2.790 2.971 2.971 2.971 0.181 1 0 "[ ]" 1
237 1 2 DG H1 2 8 DG H1 2.960 2.660 3.400 3.331 3.331 3.331 . 0 0 "[ ]" 1
238 2 3 DG H1 2 4 DT H3 3.370 3.030 3.880 3.507 3.507 3.507 . 0 0 "[ ]" 1
239 1 9 DG H1 2 3 DG H1 3.150 2.840 3.620 3.653 3.653 3.653 0.033 1 0 "[ ]" 1
240 1 4 DA H2 2 7 DT H3 3.000 2.700 3.450 2.850 2.850 2.850 . 0 0 "[ ]" 1
241 1 7 DA H2 2 4 DT H3 2.440 2.200 2.810 2.543 2.543 2.543 . 0 0 "[ ]" 1
242 1 4 DA H2 2 8 DG H1 3.080 2.770 3.540 3.547 3.547 3.547 0.007 1 0 "[ ]" 1
243 1 7 DA H2 2 3 DG H1 2.970 2.670 3.420 3.448 3.448 3.448 0.028 1 0 "[ ]" 1
244 1 2 DG H1 2 9 DC H41 2.500 2.250 2.880 2.231 2.231 2.231 0.019 1 0 "[ ]" 1
245 1 2 DG H1 2 9 DC H42 3.200 2.880 3.680 3.722 3.722 3.722 0.042 1 0 "[ ]" 1
246 1 3 DC H41 2 8 DG H1 2.450 2.200 2.820 2.224 2.224 2.224 . 0 0 "[ ]" 1
247 1 3 DC H42 2 8 DG H1 3.200 2.880 3.680 3.753 3.753 3.753 0.073 1 0 "[ ]" 1
248 1 8 DC H41 2 3 DG H1 2.410 2.170 2.770 2.187 2.187 2.187 . 0 0 "[ ]" 1
249 1 8 DC H42 2 3 DG H1 3.200 2.880 3.680 3.758 3.758 3.758 0.078 1 0 "[ ]" 1
250 1 9 DG H1 2 2 DC H41 2.500 2.250 2.880 2.234 2.234 2.234 0.016 1 0 "[ ]" 1
251 1 9 DG H1 2 2 DC H42 3.200 2.880 3.680 3.763 3.763 3.763 0.083 1 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 64
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 0.263
_Distance_constraint_stats_list.Viol_max 0.077
_Distance_constraint_stats_list.Viol_rms 0.0135
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0239
_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 0.024 0.014 1 0 "[ ]"
1 3 DC 0.088 0.077 1 0 "[ ]"
1 4 DA 0.016 0.010 1 0 "[ ]"
1 7 DA 0.009 0.009 1 0 "[ ]"
1 8 DC 0.074 0.062 1 0 "[ ]"
1 9 DG 0.042 0.042 1 0 "[ ]"
1 10 DC 0.010 0.010 1 0 "[ ]"
2 1 DG 0.010 0.010 1 0 "[ ]"
2 2 DC 0.042 0.042 1 0 "[ ]"
2 3 DG 0.074 0.062 1 0 "[ ]"
2 4 DT 0.009 0.009 1 0 "[ ]"
2 7 DT 0.016 0.010 1 0 "[ ]"
2 8 DG 0.088 0.077 1 0 "[ ]"
2 10 DG 0.024 0.014 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 N3 2 10 DG N1 3.000 2.800 3.450 2.911 2.911 2.911 . 0 0 "[ ]" 2
2 1 1 DC N4 2 10 DG O6 2.800 2.600 3.220 2.915 2.915 2.915 . 0 0 "[ ]" 2
3 1 1 DC O2 2 10 DG N2 3.000 2.800 3.450 2.829 2.829 2.829 . 0 0 "[ ]" 2
4 1 1 DC H41 2 10 DG O6 1.800 . 2.070 1.913 1.913 1.913 . 0 0 "[ ]" 2
5 1 1 DC N3 2 10 DG H1 2.000 . 2.300 1.918 1.918 1.918 . 0 0 "[ ]" 2
6 1 1 DC O2 2 10 DG H21 2.000 . 2.300 1.902 1.902 1.902 . 0 0 "[ ]" 2
7 1 1 DC O2 2 10 DG N1 3.600 3.400 4.140 3.487 3.487 3.487 . 0 0 "[ ]" 2
8 1 1 DC N3 2 10 DG O6 3.700 3.500 4.260 3.486 3.486 3.486 0.014 1 0 "[ ]" 2
9 1 1 DC N3 2 10 DG N2 4.000 3.800 4.600 3.790 3.790 3.790 0.010 1 0 "[ ]" 2
10 1 1 DC N4 2 10 DG N1 3.800 3.600 4.370 3.910 3.910 3.910 . 0 0 "[ ]" 2
11 1 9 DG N1 2 2 DC N3 3.000 2.800 3.300 2.963 2.963 2.963 . 0 0 "[ ]" 2
12 1 9 DG O6 2 2 DC N4 2.800 2.600 3.080 2.802 2.802 2.802 . 0 0 "[ ]" 2
13 1 9 DG N2 2 2 DC O2 3.000 2.800 3.300 2.983 2.983 2.983 . 0 0 "[ ]" 2
14 1 9 DG O6 2 2 DC H41 1.800 . 1.980 1.813 1.813 1.813 . 0 0 "[ ]" 2
15 1 9 DG H1 2 2 DC N3 2.000 . 2.200 1.984 1.984 1.984 . 0 0 "[ ]" 2
16 1 9 DG H21 2 2 DC O2 2.000 . 2.200 2.055 2.055 2.055 . 0 0 "[ ]" 2
17 1 9 DG N1 2 2 DC O2 3.600 3.400 3.960 3.754 3.754 3.754 . 0 0 "[ ]" 2
18 1 9 DG O6 2 2 DC N3 3.700 3.500 4.070 3.722 3.722 3.722 . 0 0 "[ ]" 2
19 1 9 DG N2 2 2 DC N3 4.000 3.800 4.400 3.758 3.758 3.758 0.042 1 0 "[ ]" 2
20 1 9 DG N1 2 2 DC N4 3.800 3.600 4.180 3.617 3.617 3.617 . 0 0 "[ ]" 2
21 1 3 DC N3 2 8 DG N1 3.000 2.800 3.300 2.917 2.917 2.917 . 0 0 "[ ]" 2
22 1 3 DC N4 2 8 DG O6 2.800 2.600 3.080 2.778 2.778 2.778 . 0 0 "[ ]" 2
23 1 3 DC O2 2 8 DG N2 3.000 2.800 3.300 2.901 2.901 2.901 . 0 0 "[ ]" 2
24 1 3 DC H41 2 8 DG O6 1.800 . 1.980 1.837 1.837 1.837 . 0 0 "[ ]" 2
25 1 3 DC N3 2 8 DG H1 2.000 . 2.200 1.897 1.897 1.897 . 0 0 "[ ]" 2
26 1 3 DC O2 2 8 DG H21 2.000 . 2.200 1.899 1.899 1.899 . 0 0 "[ ]" 2
27 1 3 DC O2 2 8 DG N1 3.600 3.400 3.960 3.702 3.702 3.702 . 0 0 "[ ]" 2
28 1 3 DC N3 2 8 DG O6 3.700 3.500 4.070 3.710 3.710 3.710 . 0 0 "[ ]" 2
29 1 3 DC N3 2 8 DG N2 4.000 3.800 4.400 3.723 3.723 3.723 0.077 1 0 "[ ]" 2
30 1 3 DC N4 2 8 DG N1 3.800 3.600 4.180 3.589 3.589 3.589 0.011 1 0 "[ ]" 2
31 1 4 DA N1 2 7 DT N3 3.100 2.900 3.560 2.956 2.956 2.956 . 0 0 "[ ]" 2
32 1 4 DA N6 2 7 DT O4 2.900 2.700 3.340 2.967 2.967 2.967 . 0 0 "[ ]" 2
33 1 4 DA H61 2 7 DT O4 2.000 . 2.300 1.962 1.962 1.962 . 0 0 "[ ]" 2
34 1 4 DA N1 2 7 DT H3 2.100 . 2.410 1.959 1.959 1.959 . 0 0 "[ ]" 2
35 1 4 DA N6 2 7 DT N3 3.900 3.700 4.490 3.751 3.751 3.751 . 0 0 "[ ]" 2
36 1 4 DA N1 2 7 DT O4 3.900 3.700 4.490 3.690 3.690 3.690 0.010 1 0 "[ ]" 2
37 1 4 DA N1 2 7 DT O2 3.900 3.700 4.490 3.694 3.694 3.694 0.006 1 0 "[ ]" 2
38 1 7 DA N1 2 4 DT N3 3.000 2.800 3.300 2.803 2.803 2.803 . 0 0 "[ ]" 2
39 1 7 DA N6 2 4 DT O4 2.800 2.600 3.080 2.950 2.950 2.950 . 0 0 "[ ]" 2
40 1 7 DA H61 2 4 DT O4 1.900 . 2.090 2.078 2.078 2.078 . 0 0 "[ ]" 2
41 1 7 DA N1 2 4 DT H3 2.000 . 2.200 1.800 1.800 1.800 . 0 0 "[ ]" 2
42 1 7 DA N6 2 4 DT N3 3.800 3.600 4.180 3.849 3.849 3.849 . 0 0 "[ ]" 2
43 1 7 DA N1 2 4 DT O4 3.700 3.500 4.070 3.508 3.508 3.508 . 0 0 "[ ]" 2
44 1 7 DA N1 2 4 DT O2 3.800 3.600 4.180 3.591 3.591 3.591 0.009 1 0 "[ ]" 2
45 1 8 DC N3 2 3 DG N1 3.000 2.800 3.300 2.977 2.977 2.977 . 0 0 "[ ]" 2
46 1 8 DC N4 2 3 DG O6 2.800 2.600 3.080 2.746 2.746 2.746 . 0 0 "[ ]" 2
47 1 8 DC O2 2 3 DG N2 3.000 2.800 3.300 3.010 3.010 3.010 . 0 0 "[ ]" 2
48 1 8 DC H41 2 3 DG O6 1.800 . 1.980 1.760 1.760 1.760 . 0 0 "[ ]" 2
49 1 8 DC N3 2 3 DG H1 2.000 . 2.200 1.959 1.959 1.959 . 0 0 "[ ]" 2
50 1 8 DC O2 2 3 DG H21 2.000 . 2.200 2.004 2.004 2.004 . 0 0 "[ ]" 2
51 1 8 DC O2 2 3 DG N1 3.600 3.400 3.960 3.802 3.802 3.802 . 0 0 "[ ]" 2
52 1 8 DC N3 2 3 DG O6 3.700 3.500 4.070 3.729 3.729 3.729 . 0 0 "[ ]" 2
53 1 8 DC N3 2 3 DG N2 4.000 3.800 4.400 3.738 3.738 3.738 0.062 1 0 "[ ]" 2
54 1 8 DC N4 2 3 DG N1 3.800 3.600 4.180 3.588 3.588 3.588 0.012 1 0 "[ ]" 2
55 1 10 DC N3 2 1 DG N1 3.000 2.800 3.450 2.935 2.935 2.935 . 0 0 "[ ]" 2
56 1 10 DC N4 2 1 DG O6 2.800 2.600 3.220 2.860 2.860 2.860 . 0 0 "[ ]" 2
57 1 10 DC O2 2 1 DG N2 3.000 2.800 3.450 2.834 2.834 2.834 . 0 0 "[ ]" 2
58 1 10 DC H41 2 1 DG O6 1.800 . 2.070 1.854 1.854 1.854 . 0 0 "[ ]" 2
59 1 10 DC N3 2 1 DG H1 2.000 . 2.300 1.932 1.932 1.932 . 0 0 "[ ]" 2
60 1 10 DC O2 2 1 DG H21 2.000 . 2.300 1.832 1.832 1.832 . 0 0 "[ ]" 2
61 1 10 DC O2 2 1 DG N1 3.600 3.400 4.140 3.556 3.556 3.556 . 0 0 "[ ]" 2
62 1 10 DC N3 2 1 DG O6 3.700 3.500 4.260 3.524 3.524 3.524 . 0 0 "[ ]" 2
63 1 10 DC N3 2 1 DG N2 4.000 3.800 4.600 3.790 3.790 3.790 0.010 1 0 "[ ]" 2
64 1 10 DC N4 2 1 DG N1 3.800 3.600 4.370 3.887 3.887 3.887 . 0 0 "[ ]" 2
stop_
save_
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