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 |
|
|
653553 |
7k1m   |
30792 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7k1m
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 131
_Distance_constraint_stats_list.Viol_count 244
_Distance_constraint_stats_list.Viol_total 87.478
_Distance_constraint_stats_list.Viol_max 0.054
_Distance_constraint_stats_list.Viol_rms 0.0072
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0179
_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 CYS 0.265 0.016 13 0 "[ . 1 . 2]"
1 3 HIS 0.783 0.033 16 0 "[ . 1 . 2]"
1 4 TYR 2.395 0.054 16 0 "[ . 1 . 2]"
1 5 THR 0.448 0.024 13 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 PHE 0.427 0.024 13 0 "[ . 1 . 2]"
1 8 GLY 1.039 0.054 16 0 "[ . 1 . 2]"
1 9 LEU 1.685 0.051 12 0 "[ . 1 . 2]"
1 10 ILE 0.601 0.033 16 0 "[ . 1 . 2]"
1 11 CYS 0.484 0.030 20 0 "[ . 1 . 2]"
1 12 PHE 0.430 0.030 20 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 CYS H 1 2 CYS HB2 . . 3.450 2.680 2.660 2.708 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 3 HIS H . . 4.920 4.558 4.529 4.584 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 11 CYS HA . . 5.500 4.677 4.565 4.725 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 3 HIS H . . 2.750 2.319 2.305 2.339 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 3 HIS HD2 . . 3.380 2.916 2.888 2.975 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 10 ILE H . . 5.050 4.690 4.657 4.718 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 11 CYS H . . 4.690 4.697 4.655 4.702 0.012 16 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 11 CYS HA . . 2.740 2.194 2.159 2.210 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 12 PHE H . . 3.790 3.670 3.591 3.689 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HA 1 12 PHE QD . . 5.500 5.036 3.644 5.516 0.016 13 0 "[ . 1 . 2]" 1
11 1 2 CYS HB2 1 3 HIS H . . 4.100 3.594 3.557 3.620 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS HB3 1 3 HIS H . . 3.480 2.698 2.648 2.735 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS HB3 1 10 ILE H . . 4.920 4.033 3.896 4.126 . 0 0 "[ . 1 . 2]" 1
14 1 2 CYS HB3 1 12 PHE H . . 5.500 5.490 5.441 5.507 0.007 17 0 "[ . 1 . 2]" 1
15 1 3 HIS H 1 3 HIS HB2 . . 3.960 3.786 3.777 3.799 . 0 0 "[ . 1 . 2]" 1
16 1 3 HIS H 1 3 HIS HB3 . . 3.690 3.325 3.299 3.341 . 0 0 "[ . 1 . 2]" 1
17 1 3 HIS H 1 3 HIS HD2 . . 4.520 2.515 2.497 2.535 . 0 0 "[ . 1 . 2]" 1
18 1 3 HIS H 1 3 HIS HE1 . . 5.500 5.190 5.166 5.228 . 0 0 "[ . 1 . 2]" 1
19 1 3 HIS H 1 4 TYR HA . . 5.160 4.820 4.811 4.840 . 0 0 "[ . 1 . 2]" 1
20 1 3 HIS H 1 5 THR MG . . 5.050 4.251 4.224 4.297 . 0 0 "[ . 1 . 2]" 1
21 1 3 HIS H 1 9 LEU HA . . 4.440 4.444 4.427 4.450 0.010 18 0 "[ . 1 . 2]" 1
22 1 3 HIS H 1 9 LEU HB3 . . 5.040 4.710 4.629 4.745 . 0 0 "[ . 1 . 2]" 1
23 1 3 HIS H 1 9 LEU MD2 . . 4.040 3.094 3.042 3.281 . 0 0 "[ . 1 . 2]" 1
24 1 3 HIS H 1 9 LEU HG . . 5.500 5.499 5.485 5.511 0.011 20 0 "[ . 1 . 2]" 1
25 1 3 HIS H 1 10 ILE H . . 3.430 2.967 2.950 2.987 . 0 0 "[ . 1 . 2]" 1
26 1 3 HIS H 1 10 ILE HA . . 5.500 4.899 4.880 4.922 . 0 0 "[ . 1 . 2]" 1
27 1 3 HIS H 1 10 ILE HB . . 5.300 4.228 4.197 4.279 . 0 0 "[ . 1 . 2]" 1
28 1 3 HIS H 1 10 ILE MG . . 4.990 4.718 4.690 4.744 . 0 0 "[ . 1 . 2]" 1
29 1 3 HIS H 1 11 CYS HA . . 3.780 3.643 3.595 3.667 . 0 0 "[ . 1 . 2]" 1
30 1 3 HIS H 1 12 PHE H . . 5.500 5.474 5.280 5.523 0.023 18 0 "[ . 1 . 2]" 1
31 1 3 HIS HA 1 4 TYR H . . 2.890 2.215 2.196 2.237 . 0 0 "[ . 1 . 2]" 1
32 1 3 HIS HA 1 10 ILE H . . 5.260 5.077 5.060 5.103 . 0 0 "[ . 1 . 2]" 1
33 1 3 HIS HB2 1 3 HIS HE1 . . 4.940 4.724 4.722 4.726 . 0 0 "[ . 1 . 2]" 1
34 1 3 HIS HB2 1 4 TYR H . . 3.500 2.974 2.892 3.050 . 0 0 "[ . 1 . 2]" 1
35 1 3 HIS HB2 1 5 THR MG . . 3.800 3.569 3.497 3.611 . 0 0 "[ . 1 . 2]" 1
36 1 3 HIS HB2 1 10 ILE H . . 5.150 5.119 5.099 5.151 0.001 17 0 "[ . 1 . 2]" 1
37 1 3 HIS HB3 1 4 TYR H . . 4.000 3.954 3.926 3.999 . 0 0 "[ . 1 . 2]" 1
38 1 3 HIS HB3 1 5 THR MG . . 4.860 4.713 4.643 4.740 . 0 0 "[ . 1 . 2]" 1
39 1 3 HIS HB3 1 10 ILE H . . 5.500 5.527 5.521 5.533 0.033 16 0 "[ . 1 . 2]" 1
40 1 3 HIS HD2 1 10 ILE HB . . 4.280 4.002 3.967 4.035 . 0 0 "[ . 1 . 2]" 1
41 1 3 HIS HD2 1 10 ILE MG . . 4.220 4.042 3.971 4.077 . 0 0 "[ . 1 . 2]" 1
42 1 3 HIS HD2 1 11 CYS HA . . 3.670 3.421 3.411 3.459 . 0 0 "[ . 1 . 2]" 1
43 1 3 HIS HE1 1 10 ILE HB . . 3.860 2.709 2.688 2.782 . 0 0 "[ . 1 . 2]" 1
44 1 4 TYR H 1 4 TYR QB . . 2.760 2.202 2.176 2.226 . 0 0 "[ . 1 . 2]" 1
45 1 4 TYR H 1 4 TYR QD . . 4.260 4.151 4.129 4.171 . 0 0 "[ . 1 . 2]" 1
46 1 4 TYR H 1 5 THR H . . 4.360 4.329 4.304 4.362 0.002 19 0 "[ . 1 . 2]" 1
47 1 4 TYR H 1 5 THR MG . . 4.490 4.333 4.267 4.353 . 0 0 "[ . 1 . 2]" 1
48 1 4 TYR H 1 9 LEU HA . . 5.020 5.023 5.010 5.039 0.019 17 0 "[ . 1 . 2]" 1
49 1 4 TYR H 1 9 LEU MD1 . . 5.500 5.257 5.204 5.408 . 0 0 "[ . 1 . 2]" 1
50 1 4 TYR H 1 9 LEU MD2 . . 4.250 3.198 3.068 3.400 . 0 0 "[ . 1 . 2]" 1
51 1 4 TYR HA 1 4 TYR QD . . 3.310 2.266 2.256 2.274 . 0 0 "[ . 1 . 2]" 1
52 1 4 TYR HA 1 4 TYR QE . . 4.340 4.216 4.208 4.221 . 0 0 "[ . 1 . 2]" 1
53 1 4 TYR HA 1 5 THR H . . 2.630 2.153 2.144 2.159 . 0 0 "[ . 1 . 2]" 1
54 1 4 TYR HA 1 9 LEU H . . 4.420 4.466 4.462 4.471 0.051 12 0 "[ . 1 . 2]" 1
55 1 4 TYR HA 1 9 LEU HA . . 3.220 2.703 2.689 2.714 . 0 0 "[ . 1 . 2]" 1
56 1 4 TYR QB 1 5 THR H . . 4.030 3.826 3.800 3.845 . 0 0 "[ . 1 . 2]" 1
57 1 4 TYR QD 1 5 THR H . . 4.270 2.479 2.378 2.524 . 0 0 "[ . 1 . 2]" 1
58 1 4 TYR QD 1 5 THR HA . . 4.220 4.214 4.153 4.222 0.002 10 0 "[ . 1 . 2]" 1
59 1 4 TYR QD 1 5 THR MG . . 4.300 4.076 4.044 4.157 . 0 0 "[ . 1 . 2]" 1
60 1 4 TYR QD 1 8 GLY HA2 . . 4.640 4.691 4.688 4.694 0.054 16 0 "[ . 1 . 2]" 1
61 1 4 TYR QD 1 9 LEU HA . . 3.770 3.744 3.738 3.754 . 0 0 "[ . 1 . 2]" 1
62 1 4 TYR QD 1 9 LEU HB2 . . 4.950 4.760 4.740 4.839 . 0 0 "[ . 1 . 2]" 1
63 1 4 TYR QD 1 9 LEU MD1 . . 3.780 3.191 3.166 3.216 . 0 0 "[ . 1 . 2]" 1
64 1 4 TYR QD 1 9 LEU MD2 . . 3.440 3.283 3.204 3.318 . 0 0 "[ . 1 . 2]" 1
65 1 4 TYR QD 1 9 LEU HG . . 3.660 2.574 2.552 2.585 . 0 0 "[ . 1 . 2]" 1
66 1 4 TYR QE 1 9 LEU HA . . 4.960 4.977 4.973 4.982 0.022 16 0 "[ . 1 . 2]" 1
67 1 4 TYR QE 1 9 LEU MD1 . . 3.790 2.824 2.678 2.878 . 0 0 "[ . 1 . 2]" 1
68 1 4 TYR QE 1 9 LEU MD2 . . 4.240 4.199 4.043 4.240 0.000 17 0 "[ . 1 . 2]" 1
69 1 4 TYR QE 1 9 LEU HG . . 3.710 3.409 3.398 3.418 . 0 0 "[ . 1 . 2]" 1
70 1 5 THR H 1 5 THR HB . . 4.080 3.681 3.673 3.709 . 0 0 "[ . 1 . 2]" 1
71 1 5 THR H 1 5 THR MG . . 3.550 1.949 1.924 2.049 . 0 0 "[ . 1 . 2]" 1
72 1 5 THR H 1 8 GLY HA2 . . 4.530 4.510 4.474 4.542 0.012 16 0 "[ . 1 . 2]" 1
73 1 5 THR H 1 9 LEU H . . 4.340 3.913 3.888 3.943 . 0 0 "[ . 1 . 2]" 1
74 1 5 THR H 1 9 LEU HA . . 3.850 2.406 2.386 2.447 . 0 0 "[ . 1 . 2]" 1
75 1 5 THR H 1 9 LEU MD2 . . 4.680 3.759 3.729 3.880 . 0 0 "[ . 1 . 2]" 1
76 1 5 THR H 1 9 LEU HG . . 4.330 3.110 3.072 3.143 . 0 0 "[ . 1 . 2]" 1
77 1 5 THR H 1 10 ILE H . . 4.940 3.874 3.842 3.964 . 0 0 "[ . 1 . 2]" 1
78 1 5 THR HB 1 7 PHE H . . 4.280 3.338 3.288 3.349 . 0 0 "[ . 1 . 2]" 1
79 1 5 THR MG 1 6 PRO QD . . 4.210 3.492 3.479 3.495 . 0 0 "[ . 1 . 2]" 1
80 1 5 THR MG 1 7 PHE QD . . 4.000 4.021 4.015 4.024 0.024 13 0 "[ . 1 . 2]" 1
81 1 5 THR MG 1 8 GLY H . . 3.610 3.303 3.285 3.344 . 0 0 "[ . 1 . 2]" 1
82 1 5 THR MG 1 10 ILE H . . 3.820 2.699 2.677 2.743 . 0 0 "[ . 1 . 2]" 1
83 1 5 THR MG 1 10 ILE HB . . 3.520 2.966 2.949 3.024 . 0 0 "[ . 1 . 2]" 1
84 1 6 PRO QB 1 7 PHE H . . 3.850 3.415 3.405 3.437 . 0 0 "[ . 1 . 2]" 1
85 1 6 PRO QD 1 7 PHE H . . 3.850 2.653 2.649 2.664 . 0 0 "[ . 1 . 2]" 1
86 1 6 PRO QD 1 7 PHE QD . . 4.700 3.047 3.003 3.064 . 0 0 "[ . 1 . 2]" 1
87 1 6 PRO QG 1 7 PHE H . . 4.430 2.677 2.660 2.716 . 0 0 "[ . 1 . 2]" 1
88 1 7 PHE H 1 7 PHE HB2 . . 4.200 2.711 2.695 2.716 . 0 0 "[ . 1 . 2]" 1
89 1 7 PHE H 1 7 PHE QB . . 3.380 2.645 2.632 2.650 . 0 0 "[ . 1 . 2]" 1
90 1 7 PHE H 1 7 PHE HB3 . . 4.200 3.684 3.681 3.687 . 0 0 "[ . 1 . 2]" 1
91 1 7 PHE H 1 7 PHE QD . . 4.070 2.622 2.605 2.638 . 0 0 "[ . 1 . 2]" 1
92 1 7 PHE HA 1 7 PHE QD . . 4.030 2.805 2.798 2.810 . 0 0 "[ . 1 . 2]" 1
93 1 7 PHE QB 1 8 GLY H . . 3.700 2.793 2.789 2.799 . 0 0 "[ . 1 . 2]" 1
94 1 8 GLY H 1 9 LEU H . . 4.710 4.057 4.044 4.061 . 0 0 "[ . 1 . 2]" 1
95 1 8 GLY HA2 1 9 LEU H . . 2.820 2.184 2.181 2.185 . 0 0 "[ . 1 . 2]" 1
96 1 8 GLY HA3 1 9 LEU H . . 3.110 3.068 3.065 3.075 . 0 0 "[ . 1 . 2]" 1
97 1 9 LEU H 1 9 LEU HB2 . . 2.940 2.170 2.163 2.213 . 0 0 "[ . 1 . 2]" 1
98 1 9 LEU H 1 9 LEU MD1 . . 4.240 3.184 2.950 3.311 . 0 0 "[ . 1 . 2]" 1
99 1 9 LEU H 1 9 LEU MD2 . . 4.210 4.211 4.204 4.215 0.005 10 0 "[ . 1 . 2]" 1
100 1 9 LEU H 1 9 LEU HG . . 3.080 3.086 3.044 3.097 0.017 20 0 "[ . 1 . 2]" 1
101 1 9 LEU HA 1 9 LEU HG . . 3.440 2.366 2.333 2.377 . 0 0 "[ . 1 . 2]" 1
102 1 9 LEU HA 1 10 ILE H . . 2.750 2.175 2.172 2.177 . 0 0 "[ . 1 . 2]" 1
103 1 9 LEU HB3 1 10 ILE H . . 3.840 3.244 3.200 3.268 . 0 0 "[ . 1 . 2]" 1
104 1 9 LEU MD2 1 10 ILE H . . 3.960 2.983 2.937 3.225 . 0 0 "[ . 1 . 2]" 1
105 1 9 LEU HG 1 10 ILE H . . 4.330 4.221 4.203 4.235 . 0 0 "[ . 1 . 2]" 1
106 1 10 ILE H 1 10 ILE HB . . 3.970 2.727 2.712 2.731 . 0 0 "[ . 1 . 2]" 1
107 1 10 ILE H 1 10 ILE MD . . 4.510 3.628 3.598 3.678 . 0 0 "[ . 1 . 2]" 1
108 1 10 ILE H 1 10 ILE QG . . 4.070 3.007 3.004 3.013 . 0 0 "[ . 1 . 2]" 1
109 1 10 ILE H 1 10 ILE MG . . 4.260 3.877 3.867 3.880 . 0 0 "[ . 1 . 2]" 1
110 1 10 ILE H 1 11 CYS H . . 4.590 4.405 4.401 4.408 . 0 0 "[ . 1 . 2]" 1
111 1 10 ILE H 1 11 CYS HA . . 5.390 4.845 4.832 4.852 . 0 0 "[ . 1 . 2]" 1
112 1 10 ILE H 1 11 CYS HB2 . . 5.390 5.300 5.255 5.404 0.014 19 0 "[ . 1 . 2]" 1
113 1 10 ILE HA 1 11 CYS H . . 2.760 2.226 2.221 2.229 . 0 0 "[ . 1 . 2]" 1
114 1 10 ILE HB 1 11 CYS H . . 4.460 3.955 3.944 3.985 . 0 0 "[ . 1 . 2]" 1
115 1 10 ILE QG 1 10 ILE MG . . 2.890 2.132 2.077 2.172 . 0 0 "[ . 1 . 2]" 1
116 1 10 ILE QG 1 11 CYS H . . 4.470 3.991 3.969 3.994 . 0 0 "[ . 1 . 2]" 1
117 1 10 ILE HG12 1 11 CYS H . . 5.210 4.359 4.300 4.370 . 0 0 "[ . 1 . 2]" 1
118 1 10 ILE HG13 1 11 CYS H . . 5.210 4.628 4.618 4.660 . 0 0 "[ . 1 . 2]" 1
119 1 10 ILE MG 1 11 CYS H . . 3.810 2.138 1.981 2.242 . 0 0 "[ . 1 . 2]" 1
120 1 10 ILE MG 1 12 PHE H . . 4.520 4.411 4.218 4.513 . 0 0 "[ . 1 . 2]" 1
121 1 11 CYS H 1 11 CYS HB2 . . 3.400 2.684 2.609 2.715 . 0 0 "[ . 1 . 2]" 1
122 1 11 CYS H 1 11 CYS HB3 . . 3.760 3.116 3.092 3.146 . 0 0 "[ . 1 . 2]" 1
123 1 11 CYS H 1 12 PHE H . . 4.450 4.431 4.354 4.477 0.027 18 0 "[ . 1 . 2]" 1
124 1 11 CYS H 1 12 PHE HA . . 5.180 4.953 4.924 5.008 . 0 0 "[ . 1 . 2]" 1
125 1 11 CYS H 1 12 PHE QB . . 5.340 5.186 4.858 5.298 . 0 0 "[ . 1 . 2]" 1
126 1 11 CYS HA 1 12 PHE H . . 2.770 2.243 2.168 2.308 . 0 0 "[ . 1 . 2]" 1
127 1 11 CYS HA 1 12 PHE QD . . 3.910 3.483 2.904 3.691 . 0 0 "[ . 1 . 2]" 1
128 1 11 CYS HB3 1 12 PHE H . . 3.900 3.456 3.228 3.726 . 0 0 "[ . 1 . 2]" 1
129 1 11 CYS HB3 1 12 PHE QD . . 4.970 4.924 4.745 5.000 0.030 20 0 "[ . 1 . 2]" 1
130 1 12 PHE H 1 12 PHE QB . . 3.610 2.718 2.571 3.115 . 0 0 "[ . 1 . 2]" 1
131 1 12 PHE H 1 12 PHE QD . . 4.440 3.115 1.945 3.515 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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