NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593535 |
2mp9   |
19973 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mp9
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 130
_Distance_constraint_stats_list.Viol_count 323
_Distance_constraint_stats_list.Viol_total 256.102
_Distance_constraint_stats_list.Viol_max 0.242
_Distance_constraint_stats_list.Viol_rms 0.0482
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0197
_Distance_constraint_stats_list.Viol_average_violations_only 0.0793
_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 SER 0.000 0.000 . 0 "[ . 1]"
1 2 ARG 1.630 0.171 4 0 "[ . 1]"
1 3 SER 1.484 0.090 6 0 "[ . 1]"
1 4 GLU 1.580 0.090 2 0 "[ . 1]"
1 5 LEU 4.416 0.216 6 0 "[ . 1]"
1 6 ILE 9.764 0.221 6 0 "[ . 1]"
1 7 VAL 6.717 0.242 2 0 "[ . 1]"
1 8 HIS 4.065 0.242 2 0 "[ . 1]"
1 9 GLN 5.019 0.208 1 0 "[ . 1]"
1 10 ARG 1.570 0.112 8 0 "[ . 1]"
1 11 LEU 2.870 0.140 3 0 "[ . 1]"
1 12 PHE 0.585 0.053 4 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 SER HA 1 2 ARG H 0.000 . 2.740 2.353 2.154 2.675 . 0 0 "[ . 1]" 1
2 1 2 ARG H 1 2 ARG HA 0.000 . 2.620 2.579 2.298 2.791 0.171 4 0 "[ . 1]" 1
3 1 2 ARG H 1 2 ARG QD 0.000 . 5.760 4.541 4.245 4.795 . 0 0 "[ . 1]" 1
4 1 2 ARG H 1 2 ARG HG2 0.000 . 4.290 2.910 2.386 3.394 . 0 0 "[ . 1]" 1
5 1 2 ARG H 1 2 ARG QG 0.000 . 3.970 2.613 2.325 3.243 . 0 0 "[ . 1]" 1
6 1 2 ARG H 1 2 ARG HG3 0.000 . 4.290 3.212 2.725 4.116 . 0 0 "[ . 1]" 1
7 1 2 ARG H 1 3 SER H 0.000 . 2.740 1.962 1.419 2.806 0.066 3 0 "[ . 1]" 1
8 1 2 ARG HA 1 2 ARG QG 0.000 . 3.790 3.128 2.748 3.324 . 0 0 "[ . 1]" 1
9 1 2 ARG HA 1 3 SER H 0.000 . 3.080 3.133 3.026 3.158 0.078 4 0 "[ . 1]" 1
10 1 2 ARG HA 1 5 LEU H 0.000 . 3.670 3.448 3.225 3.678 0.008 3 0 "[ . 1]" 1
11 1 2 ARG HA 1 5 LEU QB 0.000 . 4.180 3.377 3.196 3.599 . 0 0 "[ . 1]" 1
12 1 2 ARG HA 1 5 LEU QD 0.000 . 6.300 4.358 4.131 4.567 . 0 0 "[ . 1]" 1
13 1 2 ARG QB 1 3 SER H 0.000 . 4.210 3.816 3.614 3.961 . 0 0 "[ . 1]" 1
14 1 2 ARG QG 1 3 SER H 0.000 . 4.170 3.332 2.969 3.849 . 0 0 "[ . 1]" 1
15 1 2 ARG HG2 1 3 SER H 0.000 . 4.380 4.089 3.067 4.412 0.032 6 0 "[ . 1]" 1
16 1 2 ARG HG3 1 3 SER H 0.000 . 4.380 3.631 3.113 4.241 . 0 0 "[ . 1]" 1
17 1 3 SER H 1 4 GLU H 0.000 . 2.590 2.416 2.092 2.603 0.013 1 0 "[ . 1]" 1
18 1 3 SER HA 1 4 GLU H 0.000 . 3.330 3.382 3.353 3.420 0.090 6 0 "[ . 1]" 1
19 1 3 SER HA 1 6 ILE HB 0.000 . 2.900 2.903 2.827 2.926 0.026 7 0 "[ . 1]" 1
20 1 3 SER HA 1 7 VAL H 0.000 . 4.200 4.199 4.123 4.223 0.023 3 0 "[ . 1]" 1
21 1 4 GLU H 1 4 GLU HA 0.000 . 2.800 2.877 2.845 2.890 0.090 2 0 "[ . 1]" 1
22 1 4 GLU H 1 4 GLU QB 0.000 . 3.710 2.401 2.281 2.596 . 0 0 "[ . 1]" 1
23 1 4 GLU H 1 4 GLU QG 0.000 . 4.710 2.582 1.859 4.064 . 0 0 "[ . 1]" 1
24 1 4 GLU HA 1 7 VAL H 0.000 . 3.550 3.577 3.567 3.589 0.039 9 0 "[ . 1]" 1
25 1 4 GLU HA 1 7 VAL HB 0.000 . 2.830 2.322 2.283 2.345 . 0 0 "[ . 1]" 1
26 1 4 GLU HA 1 7 VAL QG 0.000 . 5.250 2.793 2.746 2.819 . 0 0 "[ . 1]" 1
27 1 4 GLU QB 1 5 LEU H 0.000 . 4.300 3.008 2.769 3.635 . 0 0 "[ . 1]" 1
28 1 4 GLU QG 1 5 LEU H 0.000 . 6.380 3.759 2.290 4.279 . 0 0 "[ . 1]" 1
29 1 5 LEU H 1 5 LEU HA 0.000 . 2.900 2.877 2.870 2.887 . 0 0 "[ . 1]" 1
30 1 5 LEU H 1 5 LEU HB2 0.000 . 2.770 2.193 2.176 2.221 . 0 0 "[ . 1]" 1
31 1 5 LEU H 1 5 LEU HB3 0.000 . 2.770 2.874 2.853 2.887 0.117 6 0 "[ . 1]" 1
32 1 5 LEU H 1 5 LEU MD1 0.000 . 5.250 4.116 4.087 4.154 . 0 0 "[ . 1]" 1
33 1 5 LEU H 1 5 LEU MD2 0.000 . 5.250 4.054 3.549 4.272 . 0 0 "[ . 1]" 1
34 1 5 LEU H 1 6 ILE H 0.000 . 2.520 2.501 2.466 2.523 0.003 9 0 "[ . 1]" 1
35 1 5 LEU HA 1 5 LEU MD1 0.000 . 4.160 3.200 2.206 3.637 . 0 0 "[ . 1]" 1
36 1 5 LEU HA 1 5 LEU QD 0.000 . 3.610 2.349 1.930 2.573 . 0 0 "[ . 1]" 1
37 1 5 LEU HA 1 5 LEU MD2 0.000 . 4.160 2.444 2.125 2.634 . 0 0 "[ . 1]" 1
38 1 5 LEU HA 1 6 ILE H 0.000 . 3.330 3.539 3.534 3.546 0.216 6 0 "[ . 1]" 1
39 1 5 LEU HA 1 8 HIS QB 0.000 . 3.870 3.048 2.811 3.220 . 0 0 "[ . 1]" 1
40 1 5 LEU QB 1 6 ILE H 0.000 . 2.910 2.271 2.239 2.304 . 0 0 "[ . 1]" 1
41 1 5 LEU HB2 1 6 ILE H 0.000 . 3.140 3.268 3.252 3.279 0.139 3 0 "[ . 1]" 1
42 1 5 LEU HB3 1 6 ILE H 0.000 . 3.140 2.317 2.280 2.354 . 0 0 "[ . 1]" 1
43 1 5 LEU QD 1 9 GLN H 0.000 . 6.550 3.350 3.170 3.679 . 0 0 "[ . 1]" 1
44 1 6 ILE H 1 6 ILE HB 0.000 . 2.490 2.501 2.482 2.522 0.032 3 0 "[ . 1]" 1
45 1 6 ILE H 1 6 ILE MD 0.000 . 4.820 3.314 3.280 3.333 . 0 0 "[ . 1]" 1
46 1 6 ILE H 1 6 ILE HG12 0.000 . 3.210 3.207 3.155 3.226 0.016 6 0 "[ . 1]" 1
47 1 6 ILE H 1 6 ILE QG 0.000 . 2.780 1.828 1.793 1.851 . 0 0 "[ . 1]" 1
48 1 6 ILE H 1 6 ILE HG13 0.000 . 3.210 1.839 1.803 1.863 . 0 0 "[ . 1]" 1
49 1 6 ILE H 1 6 ILE MG 0.000 . 4.070 3.680 3.675 3.682 . 0 0 "[ . 1]" 1
50 1 6 ILE H 1 7 VAL H 0.000 . 2.460 2.561 2.549 2.569 0.109 1 0 "[ . 1]" 1
51 1 6 ILE HA 1 6 ILE HB 0.000 . 2.770 2.989 2.986 2.991 0.221 6 0 "[ . 1]" 1
52 1 6 ILE HA 1 6 ILE MD 0.000 . 4.780 3.837 3.826 3.848 . 0 0 "[ . 1]" 1
53 1 6 ILE HA 1 6 ILE HG12 0.000 . 3.020 2.603 2.581 2.631 . 0 0 "[ . 1]" 1
54 1 6 ILE HA 1 6 ILE QG 0.000 . 2.750 2.448 2.433 2.464 . 0 0 "[ . 1]" 1
55 1 6 ILE HA 1 6 ILE HG13 0.000 . 3.020 2.979 2.962 3.022 0.002 4 0 "[ . 1]" 1
56 1 6 ILE HA 1 6 ILE MG 0.000 . 3.450 2.275 2.254 2.285 . 0 0 "[ . 1]" 1
57 1 6 ILE HA 1 7 VAL H 0.000 . 3.240 3.409 3.401 3.416 0.176 2 0 "[ . 1]" 1
58 1 6 ILE HA 1 9 GLN H 0.000 . 3.670 3.362 3.304 3.392 . 0 0 "[ . 1]" 1
59 1 6 ILE HA 1 9 GLN HB2 0.000 . 3.270 2.203 2.135 2.228 . 0 0 "[ . 1]" 1
60 1 6 ILE HA 1 9 GLN QB 0.000 . 3.050 2.173 2.112 2.196 . 0 0 "[ . 1]" 1
61 1 6 ILE HA 1 9 GLN HB3 0.000 . 3.270 3.329 3.314 3.352 0.082 2 0 "[ . 1]" 1
62 1 6 ILE HA 1 10 ARG H 0.000 . 4.230 3.886 3.747 4.009 . 0 0 "[ . 1]" 1
63 1 6 ILE HB 1 6 ILE MD 0.000 . 3.450 2.293 2.231 2.342 . 0 0 "[ . 1]" 1
64 1 6 ILE HB 1 7 VAL H 0.000 . 2.830 2.894 2.867 2.915 0.085 9 0 "[ . 1]" 1
65 1 6 ILE QG 1 7 VAL H 0.000 . 5.450 3.932 3.905 3.950 . 0 0 "[ . 1]" 1
66 1 6 ILE MG 1 10 ARG H 0.000 . 5.120 3.982 3.833 4.099 . 0 0 "[ . 1]" 1
67 1 7 VAL H 1 7 VAL HB 0.000 . 2.620 1.980 1.972 1.984 . 0 0 "[ . 1]" 1
68 1 7 VAL H 1 7 VAL MG1 0.000 . 3.820 3.314 3.279 3.367 . 0 0 "[ . 1]" 1
69 1 7 VAL H 1 7 VAL QG 0.000 . 3.290 2.815 2.775 2.836 . 0 0 "[ . 1]" 1
70 1 7 VAL H 1 7 VAL MG2 0.000 . 3.820 3.047 2.954 3.103 . 0 0 "[ . 1]" 1
71 1 7 VAL H 1 8 HIS H 0.000 . 2.430 2.475 2.452 2.490 0.060 9 0 "[ . 1]" 1
72 1 7 VAL HA 1 7 VAL HB 0.000 . 2.900 2.906 2.895 2.921 0.021 4 0 "[ . 1]" 1
73 1 7 VAL HA 1 7 VAL MG1 0.000 . 3.450 2.834 2.783 2.863 . 0 0 "[ . 1]" 1
74 1 7 VAL HA 1 7 VAL MG2 0.000 . 3.450 2.140 2.131 2.150 . 0 0 "[ . 1]" 1
75 1 7 VAL HA 1 8 HIS H 0.000 . 3.240 3.479 3.472 3.482 0.242 2 0 "[ . 1]" 1
76 1 7 VAL HA 1 10 ARG H 0.000 . 3.610 3.590 3.368 3.637 0.027 1 0 "[ . 1]" 1
77 1 7 VAL HA 1 10 ARG QB 0.000 . 3.960 2.972 2.831 3.341 . 0 0 "[ . 1]" 1
78 1 7 VAL HB 1 8 HIS H 0.000 . 2.900 2.836 2.745 2.882 . 0 0 "[ . 1]" 1
79 1 7 VAL QG 1 8 HIS H 0.000 . 4.220 2.302 2.266 2.356 . 0 0 "[ . 1]" 1
80 1 7 VAL QG 1 10 ARG H 0.000 . 7.110 4.336 4.261 4.383 . 0 0 "[ . 1]" 1
81 1 7 VAL MG1 1 8 HIS H 0.000 . 4.690 2.315 2.278 2.372 . 0 0 "[ . 1]" 1
82 1 7 VAL MG2 1 8 HIS H 0.000 . 4.690 4.054 4.032 4.063 . 0 0 "[ . 1]" 1
83 1 8 HIS H 1 8 HIS QB 0.000 . 3.650 2.273 2.197 2.302 . 0 0 "[ . 1]" 1
84 1 8 HIS HA 1 8 HIS HD2 0.000 . 4.290 3.156 2.399 3.991 . 0 0 "[ . 1]" 1
85 1 8 HIS HA 1 9 GLN H 0.000 . 3.360 3.483 3.434 3.497 0.137 4 0 "[ . 1]" 1
86 1 8 HIS HA 1 11 LEU H 0.000 . 3.890 3.455 3.303 3.617 . 0 0 "[ . 1]" 1
87 1 8 HIS HA 1 11 LEU QB 0.000 . 4.330 2.778 2.514 2.995 . 0 0 "[ . 1]" 1
88 1 8 HIS HA 1 12 PHE QD 0.000 . 6.480 4.585 3.703 5.950 . 0 0 "[ . 1]" 1
89 1 8 HIS QB 1 9 GLN H 0.000 . 4.090 2.686 2.581 2.880 . 0 0 "[ . 1]" 1
90 1 9 GLN H 1 9 GLN HA 0.000 . 2.900 2.833 2.813 2.876 . 0 0 "[ . 1]" 1
91 1 9 GLN H 1 9 GLN HB2 0.000 . 3.140 2.007 1.994 2.026 . 0 0 "[ . 1]" 1
92 1 9 GLN H 1 9 GLN QB 0.000 . 2.830 1.991 1.979 2.010 . 0 0 "[ . 1]" 1
93 1 9 GLN H 1 9 GLN HB3 0.000 . 3.140 3.337 3.326 3.348 0.208 1 0 "[ . 1]" 1
94 1 9 GLN H 1 9 GLN HG2 0.000 . 3.520 3.227 3.135 3.271 . 0 0 "[ . 1]" 1
95 1 9 GLN H 1 9 GLN QG 0.000 . 3.310 3.018 2.963 3.041 . 0 0 "[ . 1]" 1
96 1 9 GLN H 1 9 GLN HG3 0.000 . 3.520 3.630 3.614 3.649 0.129 1 0 "[ . 1]" 1
97 1 9 GLN QB 1 9 GLN QG 0.000 . 2.440 2.044 2.042 2.045 . 0 0 "[ . 1]" 1
98 1 9 GLN HB2 1 10 ARG H 0.000 . 3.330 3.029 2.932 3.099 . 0 0 "[ . 1]" 1
99 1 9 GLN HB3 1 10 ARG H 0.000 . 3.330 3.343 3.317 3.367 0.037 10 0 "[ . 1]" 1
100 1 9 GLN QG 1 10 ARG H 0.000 . 5.180 4.464 4.412 4.499 . 0 0 "[ . 1]" 1
101 1 9 GLN HG2 1 10 ARG H 0.000 . 5.470 4.875 4.837 4.904 . 0 0 "[ . 1]" 1
102 1 9 GLN HG3 1 10 ARG H 0.000 . 5.470 5.179 5.091 5.232 . 0 0 "[ . 1]" 1
103 1 10 ARG H 1 10 ARG HA 0.000 . 2.770 2.857 2.840 2.882 0.112 8 0 "[ . 1]" 1
104 1 10 ARG H 1 10 ARG QB 0.000 . 3.710 2.276 2.236 2.331 . 0 0 "[ . 1]" 1
105 1 10 ARG H 1 10 ARG HG2 0.000 . 3.520 2.835 2.596 3.370 . 0 0 "[ . 1]" 1
106 1 10 ARG H 1 10 ARG QG 0.000 . 3.310 2.611 2.532 2.686 . 0 0 "[ . 1]" 1
107 1 10 ARG H 1 10 ARG HG3 0.000 . 3.520 3.347 2.660 3.529 0.009 1 0 "[ . 1]" 1
108 1 10 ARG H 1 11 LEU H 0.000 . 2.430 2.473 2.436 2.505 0.075 10 0 "[ . 1]" 1
109 1 10 ARG QB 1 11 LEU H 0.000 . 4.150 2.897 2.446 3.618 . 0 0 "[ . 1]" 1
110 1 10 ARG QG 1 11 LEU H 0.000 . 5.180 3.830 2.212 4.305 . 0 0 "[ . 1]" 1
111 1 10 ARG HG2 1 11 LEU H 0.000 . 5.500 4.442 3.891 4.646 . 0 0 "[ . 1]" 1
112 1 10 ARG HG3 1 11 LEU H 0.000 . 5.500 4.437 2.224 5.125 . 0 0 "[ . 1]" 1
113 1 11 LEU H 1 11 LEU HA 0.000 . 2.800 2.867 2.851 2.888 0.088 3 0 "[ . 1]" 1
114 1 11 LEU H 1 11 LEU HB2 0.000 . 3.360 2.186 2.168 2.210 . 0 0 "[ . 1]" 1
115 1 11 LEU H 1 11 LEU QB 0.000 . 2.920 2.164 2.147 2.187 . 0 0 "[ . 1]" 1
116 1 11 LEU H 1 11 LEU HB3 0.000 . 3.360 3.486 3.476 3.500 0.140 3 0 "[ . 1]" 1
117 1 11 LEU H 1 11 LEU MD1 0.000 . 5.190 3.363 3.305 3.440 . 0 0 "[ . 1]" 1
118 1 11 LEU H 1 11 LEU QD 0.000 . 4.870 3.210 3.170 3.261 . 0 0 "[ . 1]" 1
119 1 11 LEU H 1 11 LEU MD2 0.000 . 5.190 4.065 4.045 4.077 . 0 0 "[ . 1]" 1
120 1 11 LEU H 1 11 LEU HG 0.000 . 2.860 2.878 2.872 2.889 0.029 9 0 "[ . 1]" 1
121 1 11 LEU H 1 12 PHE H 0.000 . 2.430 2.456 2.438 2.468 0.038 4 0 "[ . 1]" 1
122 1 11 LEU HA 1 11 LEU HB2 0.000 . 2.990 2.995 2.991 2.998 0.008 3 0 "[ . 1]" 1
123 1 11 LEU HA 1 11 LEU HB3 0.000 . 2.990 2.626 2.605 2.645 . 0 0 "[ . 1]" 1
124 1 11 LEU HA 1 11 LEU HG 0.000 . 3.610 2.459 2.408 2.529 . 0 0 "[ . 1]" 1
125 1 11 LEU QB 1 12 PHE H 0.000 . 3.210 2.578 2.396 2.749 . 0 0 "[ . 1]" 1
126 1 11 LEU HB2 1 12 PHE H 0.000 . 3.480 2.685 2.481 2.878 . 0 0 "[ . 1]" 1
127 1 11 LEU HB3 1 12 PHE H 0.000 . 3.480 3.331 3.161 3.485 0.005 9 0 "[ . 1]" 1
128 1 12 PHE H 1 12 PHE HB2 0.000 . 3.480 2.404 2.222 2.914 . 0 0 "[ . 1]" 1
129 1 12 PHE H 1 12 PHE QB 0.000 . 3.060 2.308 2.192 2.771 . 0 0 "[ . 1]" 1
130 1 12 PHE H 1 12 PHE HB3 0.000 . 3.480 3.376 2.462 3.533 0.053 4 0 "[ . 1]" 1
stop_
save_
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