NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572425 |
2m79   |
19177 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m79
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 97
_Distance_constraint_stats_list.Viol_count 312
_Distance_constraint_stats_list.Viol_total 482.252
_Distance_constraint_stats_list.Viol_max 0.196
_Distance_constraint_stats_list.Viol_rms 0.0335
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0124
_Distance_constraint_stats_list.Viol_average_violations_only 0.0773
_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 2 ASP 0.687 0.063 18 0 "[ . 1 . 2]"
1 3 CYS 4.912 0.173 12 0 "[ . 1 . 2]"
1 4 ARG 2.806 0.173 12 0 "[ . 1 . 2]"
1 5 CYS 4.425 0.152 9 0 "[ . 1 . 2]"
1 6 LEU 2.950 0.174 6 0 "[ . 1 . 2]"
1 7 CYS 4.279 0.188 11 0 "[ . 1 . 2]"
1 8 ARG 0.023 0.009 16 0 "[ . 1 . 2]"
1 9 ARG 0.750 0.095 16 0 "[ . 1 . 2]"
1 10 GLY 0.750 0.095 16 0 "[ . 1 . 2]"
1 11 ASP 0.288 0.119 16 0 "[ . 1 . 2]"
1 12 CYS 4.725 0.175 15 0 "[ . 1 . 2]"
1 13 ARG 4.723 0.188 11 0 "[ . 1 . 2]"
1 14 CYS 3.886 0.174 6 0 "[ . 1 . 2]"
1 15 ILE 0.715 0.136 8 0 "[ . 1 . 2]"
1 16 CYS 3.273 0.165 17 0 "[ . 1 . 2]"
1 17 THR 3.721 0.196 4 0 "[ . 1 . 2]"
1 18 ARG 3.198 0.196 4 0 "[ . 1 . 2]"
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 17 THR H 1 17 THR HB 2.440 . 3.080 2.838 2.515 3.171 0.091 20 0 "[ . 1 . 2]" 1
2 1 18 ARG H 1 18 ARG HA 2.240 . 2.680 2.261 2.227 2.289 . 0 0 "[ . 1 . 2]" 1
3 1 18 ARG H 1 18 ARG HB3 2.890 . 3.980 4.037 4.003 4.088 0.108 4 0 "[ . 1 . 2]" 1
4 1 18 ARG H 1 18 ARG HB2 2.875 . 3.950 3.548 3.376 3.795 . 0 0 "[ . 1 . 2]" 1
5 1 9 ARG H 1 9 ARG HA 2.240 . 2.680 2.268 2.244 2.291 . 0 0 "[ . 1 . 2]" 1
6 1 9 ARG H 1 9 ARG HB2 2.795 . 3.790 3.578 3.337 3.765 . 0 0 "[ . 1 . 2]" 1
7 1 7 CYS H 1 7 CYS HB2 2.485 . 3.170 2.646 2.532 2.813 . 0 0 "[ . 1 . 2]" 1
8 1 7 CYS H 1 7 CYS HB3 2.860 . 3.920 3.751 3.679 3.863 . 0 0 "[ . 1 . 2]" 1
9 1 5 CYS H 1 5 CYS HB2 2.470 . 3.140 2.586 2.529 2.722 . 0 0 "[ . 1 . 2]" 1
10 1 5 CYS H 1 5 CYS HB3 2.750 . 3.700 3.702 3.654 3.755 0.055 9 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 3 CYS HB2 2.675 . 3.550 2.560 2.489 2.626 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 3 CYS HB3 2.970 . 4.140 3.691 3.636 3.728 . 0 0 "[ . 1 . 2]" 1
13 1 2 ASP H 1 2 ASP HB3 2.690 . 3.580 2.866 2.378 3.633 0.053 6 0 "[ . 1 . 2]" 1
14 1 2 ASP H 1 2 ASP HB2 2.690 . 3.580 2.830 2.379 3.254 . 0 0 "[ . 1 . 2]" 1
15 1 11 ASP H 1 11 ASP HB3 2.675 . 3.550 2.564 2.309 3.603 0.053 7 0 "[ . 1 . 2]" 1
16 1 11 ASP H 1 11 ASP HB2 2.675 . 3.550 2.963 2.458 3.669 0.119 16 0 "[ . 1 . 2]" 1
17 1 12 CYS H 1 12 CYS HB2 2.660 . 3.520 2.576 2.472 2.659 . 0 0 "[ . 1 . 2]" 1
18 1 12 CYS H 1 12 CYS HB3 2.955 . 4.110 3.693 3.633 3.744 . 0 0 "[ . 1 . 2]" 1
19 1 14 CYS H 1 14 CYS HB3 2.795 . 3.790 3.710 3.660 3.768 . 0 0 "[ . 1 . 2]" 1
20 1 14 CYS H 1 14 CYS HB2 2.425 . 3.050 2.578 2.466 2.695 . 0 0 "[ . 1 . 2]" 1
21 1 15 ILE H 1 15 ILE HB 2.640 . 3.480 2.878 2.401 3.616 0.136 8 0 "[ . 1 . 2]" 1
22 1 16 CYS H 1 16 CYS HB2 2.735 . 3.670 2.603 2.509 2.801 . 0 0 "[ . 1 . 2]" 1
23 1 9 ARG HA 1 10 GLY H 2.530 . 3.260 2.992 2.807 3.247 . 0 0 "[ . 1 . 2]" 1
24 1 2 ASP HA 1 3 CYS H 2.395 . 2.990 2.189 2.081 2.286 . 0 0 "[ . 1 . 2]" 1
25 1 3 CYS HA 1 4 ARG H 2.335 . 2.870 1.992 1.842 2.254 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HB2 1 4 ARG H 2.845 . 3.890 3.978 3.888 4.063 0.173 12 0 "[ . 1 . 2]" 1
27 1 3 CYS HB3 1 4 ARG H 2.660 . 3.520 3.001 2.753 3.200 . 0 0 "[ . 1 . 2]" 1
28 1 4 ARG H 1 16 CYS HA 2.315 . 2.830 2.874 2.684 2.939 0.109 1 0 "[ . 1 . 2]" 1
29 1 4 ARG HA 1 5 CYS H 2.145 . 2.490 2.237 2.134 2.516 0.026 9 0 "[ . 1 . 2]" 1
30 1 4 ARG QB 1 5 CYS H 3.515 . 5.230 3.313 2.251 3.924 . 0 0 "[ . 1 . 2]" 1
31 1 5 CYS HA 1 6 LEU H 2.240 . 2.680 2.018 1.858 2.169 . 0 0 "[ . 1 . 2]" 1
32 1 5 CYS HB2 1 6 LEU H 2.850 . 3.900 3.966 3.929 4.013 0.113 6 0 "[ . 1 . 2]" 1
33 1 5 CYS HB3 1 6 LEU H 2.485 . 3.170 2.974 2.837 3.106 . 0 0 "[ . 1 . 2]" 1
34 1 6 LEU H 1 14 CYS HA 2.270 . 2.740 2.814 2.683 2.914 0.174 6 0 "[ . 1 . 2]" 1
35 1 6 LEU HA 1 7 CYS H 2.130 . 2.460 2.267 2.163 2.419 . 0 0 "[ . 1 . 2]" 1
36 1 7 CYS HA 1 8 ARG H 2.285 . 2.770 2.153 2.044 2.249 . 0 0 "[ . 1 . 2]" 1
37 1 7 CYS HB3 1 8 ARG H 2.690 . 3.580 3.157 2.816 3.437 . 0 0 "[ . 1 . 2]" 1
38 1 8 ARG H 1 11 ASP H 2.580 . 3.360 3.246 2.959 3.369 0.009 16 0 "[ . 1 . 2]" 1
39 1 8 ARG HA 1 9 ARG H 2.285 . 2.770 2.150 2.043 2.251 . 0 0 "[ . 1 . 2]" 1
40 1 2 ASP H 1 17 THR H 2.455 . 3.110 3.131 3.054 3.173 0.063 18 0 "[ . 1 . 2]" 1
41 1 3 CYS HA 1 16 CYS HA 2.270 2.050 2.740 1.939 1.885 1.974 0.165 17 0 "[ . 1 . 2]" 1
42 1 3 CYS HA 1 17 THR H 2.435 . 3.070 3.093 2.811 3.195 0.125 12 0 "[ . 1 . 2]" 1
43 1 5 CYS HA 1 15 ILE H 2.350 . 2.900 2.886 2.644 2.995 0.095 8 0 "[ . 1 . 2]" 1
44 1 7 CYS HA 1 13 ARG H 2.270 . 2.740 2.847 2.767 2.928 0.188 11 0 "[ . 1 . 2]" 1
45 1 7 CYS HA 1 12 CYS HA 2.255 2.050 2.710 1.943 1.901 1.979 0.149 10 0 "[ . 1 . 2]" 1
46 1 8 ARG H 1 12 CYS HA 2.640 . 3.480 3.169 2.881 3.464 . 0 0 "[ . 1 . 2]" 1
47 1 9 ARG H 1 10 GLY H 2.625 . 3.450 2.616 2.503 2.757 . 0 0 "[ . 1 . 2]" 1
48 1 9 ARG HB3 1 10 GLY H 3.190 . 4.580 4.359 4.240 4.448 . 0 0 "[ . 1 . 2]" 1
49 1 10 GLY H 1 11 ASP H 2.470 . 3.140 2.465 2.241 2.681 . 0 0 "[ . 1 . 2]" 1
50 1 11 ASP HA 1 12 CYS H 2.365 . 2.930 2.171 2.098 2.327 . 0 0 "[ . 1 . 2]" 1
51 1 12 CYS HA 1 13 ARG H 2.335 . 2.870 1.937 1.822 2.091 . 0 0 "[ . 1 . 2]" 1
52 1 12 CYS HB2 1 13 ARG H 2.780 . 3.760 3.889 3.834 3.935 0.175 15 0 "[ . 1 . 2]" 1
53 1 12 CYS HB3 1 13 ARG H 2.550 . 3.300 2.894 2.739 3.041 . 0 0 "[ . 1 . 2]" 1
54 1 13 ARG HA 1 14 CYS H 2.145 . 2.490 2.239 2.126 2.351 . 0 0 "[ . 1 . 2]" 1
55 1 13 ARG QB 1 14 CYS H 3.500 . 5.200 3.446 2.692 3.867 . 0 0 "[ . 1 . 2]" 1
56 1 14 CYS HA 1 15 ILE H 2.335 . 2.870 2.102 2.023 2.221 . 0 0 "[ . 1 . 2]" 1
57 1 14 CYS HB3 1 15 ILE H 2.815 . 3.830 3.195 2.847 3.509 . 0 0 "[ . 1 . 2]" 1
58 1 15 ILE HA 1 16 CYS H 2.380 . 2.960 2.228 2.111 2.470 . 0 0 "[ . 1 . 2]" 1
59 1 16 CYS HB3 1 17 THR H 2.610 . 3.420 3.143 2.666 3.434 0.014 12 0 "[ . 1 . 2]" 1
60 1 16 CYS HA 1 17 THR H 2.300 . 2.800 2.125 2.003 2.318 . 0 0 "[ . 1 . 2]" 1
61 1 17 THR HA 1 18 ARG H 2.270 . 2.740 2.113 1.912 2.325 . 0 0 "[ . 1 . 2]" 1
62 1 17 THR HB 1 18 ARG H 2.830 . 3.860 3.963 3.865 4.056 0.196 4 0 "[ . 1 . 2]" 1
63 1 9 ARG HB2 1 10 GLY H 2.830 . 3.860 3.880 3.594 3.955 0.095 16 0 "[ . 1 . 2]" 1
64 1 18 ARG HA 1 18 ARG HB3 2.380 . 2.960 2.443 2.339 2.566 . 0 0 "[ . 1 . 2]" 1
65 1 18 ARG H 1 18 ARG QD 4.090 . 6.380 4.175 2.782 4.950 . 0 0 "[ . 1 . 2]" 1
66 1 18 ARG H 1 18 ARG QG 3.810 . 5.820 2.827 2.520 3.804 . 0 0 "[ . 1 . 2]" 1
67 1 9 ARG H 1 9 ARG QD 4.090 . 6.380 3.891 2.647 4.924 . 0 0 "[ . 1 . 2]" 1
68 1 9 ARG H 1 9 ARG QG 3.675 . 5.550 2.933 2.780 3.152 . 0 0 "[ . 1 . 2]" 1
69 1 8 ARG H 1 8 ARG QD 4.090 . 6.380 4.522 2.590 5.259 . 0 0 "[ . 1 . 2]" 1
70 1 8 ARG H 1 8 ARG HG2 3.650 . 5.500 4.197 2.443 5.006 . 0 0 "[ . 1 . 2]" 1
71 1 8 ARG H 1 8 ARG HG3 3.650 . 5.500 4.173 2.967 4.765 . 0 0 "[ . 1 . 2]" 1
72 1 4 ARG H 1 4 ARG QD 4.090 . 6.380 4.355 3.389 5.069 . 0 0 "[ . 1 . 2]" 1
73 1 4 ARG H 1 4 ARG HG3 3.650 . 5.500 3.715 2.452 4.766 . 0 0 "[ . 1 . 2]" 1
74 1 4 ARG H 1 4 ARG HG2 3.650 . 5.500 3.761 2.003 4.835 . 0 0 "[ . 1 . 2]" 1
75 1 13 ARG H 1 13 ARG QD 4.090 . 6.380 4.615 3.745 5.180 . 0 0 "[ . 1 . 2]" 1
76 1 13 ARG H 1 13 ARG QG 3.380 . 4.960 3.782 2.593 4.281 . 0 0 "[ . 1 . 2]" 1
77 1 15 ILE H 1 15 ILE QG 4.090 . 6.380 3.300 1.990 4.128 . 0 0 "[ . 1 . 2]" 1
78 1 18 ARG HA 1 18 ARG HE 3.650 . 5.500 4.525 2.266 5.236 . 0 0 "[ . 1 . 2]" 1
79 1 9 ARG HA 1 9 ARG HE 3.650 . 5.500 4.275 2.765 5.106 . 0 0 "[ . 1 . 2]" 1
80 1 8 ARG HA 1 8 ARG HE 3.650 . 5.500 4.277 1.896 4.990 . 0 0 "[ . 1 . 2]" 1
81 1 4 ARG HA 1 4 ARG HE 3.650 . 5.500 4.248 2.167 5.119 . 0 0 "[ . 1 . 2]" 1
82 1 13 ARG HA 1 13 ARG HE 3.650 . 5.500 4.191 2.851 5.295 . 0 0 "[ . 1 . 2]" 1
83 1 13 ARG QG 1 14 CYS H 4.090 . 6.380 3.245 2.400 4.632 . 0 0 "[ . 1 . 2]" 1
84 1 6 LEU H 1 6 LEU HG 3.555 . 5.310 3.872 2.696 4.622 . 0 0 "[ . 1 . 2]" 1
85 1 17 THR H 1 17 THR MG 4.160 . 6.520 3.754 2.199 3.982 . 0 0 "[ . 1 . 2]" 1
86 1 15 ILE H 1 15 ILE MG 4.160 . 6.520 2.894 1.967 3.856 . 0 0 "[ . 1 . 2]" 1
87 1 15 ILE MG 1 16 CYS H 4.160 . 6.520 3.409 2.284 4.118 . 0 0 "[ . 1 . 2]" 1
88 1 15 ILE H 1 15 ILE MD 4.160 . 6.520 4.141 3.477 4.760 . 0 0 "[ . 1 . 2]" 1
89 1 6 LEU H 1 6 LEU QD 4.700 . 7.600 3.439 1.796 3.983 0.004 2 0 "[ . 1 . 2]" 1
90 1 15 ILE MD 1 16 CYS H 4.160 . 6.520 4.001 2.125 5.352 . 0 0 "[ . 1 . 2]" 1
91 1 2 ASP H 1 2 ASP QB 2.415 . 3.030 2.407 2.244 2.635 . 0 0 "[ . 1 . 2]" 1
92 1 2 ASP QB 1 17 THR H 3.120 . 4.440 3.754 3.259 4.279 . 0 0 "[ . 1 . 2]" 1
93 1 4 ARG H 1 4 ARG QG 3.250 . 4.700 3.144 1.984 4.185 . 0 0 "[ . 1 . 2]" 1
94 1 4 ARG QG 1 5 CYS H 3.440 . 5.080 3.875 2.622 4.980 . 0 0 "[ . 1 . 2]" 1
95 1 10 GLY H 1 10 GLY QA 2.180 . 2.560 2.296 2.225 2.366 . 0 0 "[ . 1 . 2]" 1
96 1 11 ASP H 1 11 ASP QB 2.450 . 3.100 2.385 2.221 2.822 . 0 0 "[ . 1 . 2]" 1
97 1 5 CYS HA 1 14 CYS HA 2.255 2.050 102.255 1.937 1.898 1.982 0.152 9 0 "[ . 1 . 2]" 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 16
_Distance_constraint_stats_list.Viol_count 78
_Distance_constraint_stats_list.Viol_total 31.338
_Distance_constraint_stats_list.Viol_max 0.074
_Distance_constraint_stats_list.Viol_rms 0.0123
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0049
_Distance_constraint_stats_list.Viol_average_violations_only 0.0201
_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 ASP 0.121 0.029 16 0 "[ . 1 . 2]"
1 4 ARG 0.226 0.046 4 0 "[ . 1 . 2]"
1 6 LEU 0.358 0.050 10 0 "[ . 1 . 2]"
1 8 ARG 0.862 0.074 12 0 "[ . 1 . 2]"
1 11 ASP 0.862 0.074 12 0 "[ . 1 . 2]"
1 13 ARG 0.358 0.050 10 0 "[ . 1 . 2]"
1 15 ILE 0.226 0.046 4 0 "[ . 1 . 2]"
1 17 THR 0.121 0.029 16 0 "[ . 1 . 2]"
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 ASP H 1 17 THR O 1.900 . 2.000 1.950 1.809 2.015 0.015 7 0 "[ . 1 . 2]" 2
2 1 2 ASP N 1 17 THR O 2.400 . 3.000 2.885 2.768 2.965 . 0 0 "[ . 1 . 2]" 2
3 1 2 ASP O 1 17 THR H 1.900 . 2.000 1.841 1.771 1.996 0.029 16 0 "[ . 1 . 2]" 2
4 1 2 ASP O 1 17 THR N 2.400 . 3.000 2.813 2.736 2.931 . 0 0 "[ . 1 . 2]" 2
5 1 4 ARG H 1 15 ILE O 1.900 . 2.000 1.828 1.754 2.023 0.046 4 0 "[ . 1 . 2]" 2
6 1 4 ARG N 1 15 ILE O 2.400 . 3.000 2.801 2.721 2.999 . 0 0 "[ . 1 . 2]" 2
7 1 4 ARG O 1 15 ILE H 1.900 . 2.000 1.878 1.790 2.007 0.010 19 0 "[ . 1 . 2]" 2
8 1 4 ARG O 1 15 ILE N 2.400 . 3.000 2.811 2.731 2.989 . 0 0 "[ . 1 . 2]" 2
9 1 6 LEU H 1 13 ARG O 1.900 . 2.000 1.838 1.750 2.012 0.050 10 0 "[ . 1 . 2]" 2
10 1 6 LEU N 1 13 ARG O 2.400 . 3.000 2.807 2.704 2.989 . 0 0 "[ . 1 . 2]" 2
11 1 6 LEU O 1 13 ARG H 1.900 . 2.000 1.824 1.769 1.922 0.031 8 0 "[ . 1 . 2]" 2
12 1 6 LEU O 1 13 ARG N 2.400 . 3.000 2.794 2.739 2.909 . 0 0 "[ . 1 . 2]" 2
13 1 8 ARG H 1 11 ASP O 1.900 . 2.000 1.828 1.733 2.004 0.067 9 0 "[ . 1 . 2]" 2
14 1 8 ARG N 1 11 ASP O 2.400 . 3.000 2.798 2.714 2.960 . 0 0 "[ . 1 . 2]" 2
15 1 8 ARG O 1 11 ASP H 1.900 . 2.000 2.025 1.937 2.074 0.074 12 0 "[ . 1 . 2]" 2
16 1 8 ARG O 1 11 ASP N 2.400 . 3.000 2.928 2.824 3.016 0.016 16 0 "[ . 1 . 2]" 2
stop_
save_
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