Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
595452 | 2n5c RC | 25704 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n5c
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 134
_Distance_constraint_stats_list.Viol_count 327
_Distance_constraint_stats_list.Viol_total 2723.182
_Distance_constraint_stats_list.Viol_max 3.583
_Distance_constraint_stats_list.Viol_rms 0.3115
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0903
_Distance_constraint_stats_list.Viol_average_violations_only 0.5552
_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 GLY 24.448 1.686 8 11 "[*** ***+***- .]"
1 2 PHE 53.343 3.583 8 14 "[**-****+*** ***]"
1 3 GLY 10.493 1.647 7 5 "[ -* . +* 1 * .]"
1 4 SER 36.164 2.041 4 12 "[- *+*****1 ****]"
1 5 LYS 35.776 2.041 4 11 "[* -+** **1 ****]"
1 6 PRO 0.821 0.821 10 1 "[ . + .]"
1 7 LEU 29.131 2.288 8 15 [*******+*******]
1 8 ASP 19.451 0.788 7 13 "[******+- * ****]"
1 9 SER 9.797 0.788 7 11 "[** **-+ *1 ****]"
1 10 PHE 60.244 3.583 8 14 "[*******+**- ***]"
1 11 GLY 22.254 2.288 8 15 [*******+**-****]
1 12 LEU 13.768 0.791 7 4 "[- * .*+ 1 .]"
1 13 ASN 26.330 1.686 8 11 "[**- ***+**** .]"
1 14 PHE 9.023 1.329 6 6 "[- * .+ * 1 * *.]"
1 15 PHE 2.770 0.598 8 2 "[ . +-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 GLY H1 1 8 ASP HA . . 5.500 4.440 4.351 4.505 . 0 0 "[ . 1 .]" 1
2 1 1 GLY H1 1 8 ASP QB . . 3.590 2.009 1.848 2.089 . 0 0 "[ . 1 .]" 1
3 1 1 GLY H1 1 13 ASN HA . . 2.980 3.194 2.552 4.385 1.405 8 6 "[ * .* +*-* .]" 1
4 1 1 GLY H1 1 13 ASN QB . . 4.040 4.775 4.123 5.726 1.686 8 10 "[* * ***+***- .]" 1
5 1 1 GLY H1 1 14 PHE H . . 4.580 4.384 3.971 5.110 0.530 8 1 "[ . + 1 .]" 1
6 1 1 GLY QA 1 2 PHE H . . 2.940 2.314 2.210 2.413 . 0 0 "[ . 1 .]" 1
7 1 1 GLY QA 1 3 GLY H . . 5.340 4.957 4.406 5.872 0.532 2 1 "[ + . 1 .]" 1
8 1 1 GLY QA 1 10 PHE HA . . 5.340 5.542 4.783 6.621 1.281 6 6 "[ * .+ ***- .]" 1
9 1 1 GLY QA 1 10 PHE QB . . 5.180 3.280 2.167 5.279 0.099 8 0 "[ . 1 .]" 1
10 1 1 GLY QA 1 13 ASN HA . . 5.340 3.164 2.724 4.828 . 0 0 "[ . 1 .]" 1
11 1 1 GLY HA2 1 2 PHE H . . 3.450 3.219 3.007 3.594 0.144 2 0 "[ . 1 .]" 1
12 1 1 GLY HA2 1 10 PHE H . . 5.500 3.695 2.825 4.795 . 0 0 "[ . 1 .]" 1
13 1 1 GLY HA3 1 2 PHE H . . 3.450 2.377 2.249 2.495 . 0 0 "[ . 1 .]" 1
14 1 1 GLY HA3 1 10 PHE H . . 5.500 4.741 4.138 5.390 . 0 0 "[ . 1 .]" 1
15 1 2 PHE H 1 2 PHE HA . . 2.900 2.955 2.884 2.999 0.099 7 0 "[ . 1 .]" 1
16 1 2 PHE H 1 3 GLY H . . 4.000 3.953 3.476 4.466 0.466 7 0 "[ . 1 .]" 1
17 1 2 PHE H 1 10 PHE QB . . 5.340 5.470 4.031 7.915 2.575 8 5 "[ * .* +*- .]" 1
18 1 2 PHE HA 1 10 PHE QD . . 5.500 4.438 2.953 7.195 1.695 8 2 "[ .- + 1 .]" 1
19 1 2 PHE QB 1 10 PHE QD . . 4.170 4.007 2.142 6.810 2.640 8 7 "[ - .* +*1 ***]" 1
20 1 2 PHE QD 1 10 PHE H . . 5.500 7.051 5.990 8.845 3.345 8 14 "[****-**+*** ***]" 1
21 1 2 PHE QD 1 10 PHE QE . . 3.880 3.764 2.390 7.463 3.583 8 3 "[ .* +-1 .]" 1
22 1 3 GLY H 1 12 LEU HB2 . . 5.160 2.939 2.163 3.594 . 0 0 "[ . 1 .]" 1
23 1 3 GLY H 1 12 LEU HB3 . . 5.180 3.803 2.744 4.290 . 0 0 "[ . 1 .]" 1
24 1 3 GLY H 1 13 ASN HA . . 4.550 4.588 3.640 6.197 1.647 7 3 "[ - . +* 1 .]" 1
25 1 3 GLY H 1 14 PHE QB . . 5.340 4.669 3.729 5.609 0.269 2 0 "[ . 1 .]" 1
26 1 3 GLY QA 1 4 SER H . . 2.890 2.285 2.126 2.386 . 0 0 "[ . 1 .]" 1
27 1 3 GLY QA 1 4 SER HA . . 4.720 3.975 3.890 4.036 . 0 0 "[ . 1 .]" 1
28 1 3 GLY QA 1 5 LYS H . . 4.440 4.251 3.266 4.984 0.544 3 1 "[ + . 1 .]" 1
29 1 3 GLY QA 1 14 PHE H . . 5.230 4.260 3.639 4.776 . 0 0 "[ . 1 .]" 1
30 1 3 GLY QA 1 14 PHE HA . . 3.060 2.202 1.949 2.599 . 0 0 "[ . 1 .]" 1
31 1 3 GLY QA 1 14 PHE QB . . 3.910 3.588 2.456 4.485 0.575 12 1 "[ . 1 + .]" 1
32 1 3 GLY HA2 1 4 SER H . . 3.400 2.697 2.552 2.834 . 0 0 "[ . 1 .]" 1
33 1 3 GLY HA3 1 4 SER H . . 3.400 2.505 2.203 2.834 . 0 0 "[ . 1 .]" 1
34 1 4 SER H 1 5 LYS H . . 3.580 3.592 2.266 4.415 0.835 3 8 "[ +*** 1 ***-]" 1
35 1 4 SER H 1 5 LYS QB . . 5.340 4.455 3.865 4.927 . 0 0 "[ . 1 .]" 1
36 1 4 SER H 1 12 LEU HB3 . . 5.080 5.216 3.997 5.725 0.645 6 3 "[- * .+ 1 .]" 1
37 1 4 SER H 1 14 PHE HA . . 3.910 4.147 2.451 5.239 1.329 6 5 "[- * .+ 1 * *.]" 1
38 1 4 SER HA 1 12 LEU HB2 . . 5.110 4.518 3.889 5.901 0.791 7 1 "[ . + 1 .]" 1
39 1 4 SER HA 1 12 LEU HB3 . . 3.900 3.787 3.254 4.615 0.715 7 1 "[ . + 1 .]" 1
40 1 4 SER HA 1 12 LEU MD1 . . 4.040 3.482 3.153 4.089 0.049 7 0 "[ . 1 .]" 1
41 1 4 SER HA 1 12 LEU MD2 . . 5.500 4.816 4.457 5.330 . 0 0 "[ . 1 .]" 1
42 1 4 SER HB2 1 5 LYS H . . 5.500 4.107 3.860 4.408 . 0 0 "[ . 1 .]" 1
43 1 4 SER HB3 1 5 LYS H . . 5.500 4.356 4.107 4.599 . 0 0 "[ . 1 .]" 1
44 1 4 SER HG 1 5 LYS QZ . . 3.090 4.055 2.321 5.131 2.041 4 11 "[- *+** **1 ****]" 1
45 1 5 LYS H 1 5 LYS HB2 . . 3.690 2.729 2.255 3.090 . 0 0 "[ . 1 .]" 1
46 1 5 LYS H 1 5 LYS QB . . 2.930 2.639 2.226 2.954 0.024 5 0 "[ . 1 .]" 1
47 1 5 LYS H 1 5 LYS HB3 . . 3.690 3.594 3.391 3.757 0.067 5 0 "[ . 1 .]" 1
48 1 5 LYS H 1 5 LYS QE . . 5.340 5.153 4.264 5.764 0.424 3 0 "[ . 1 .]" 1
49 1 5 LYS H 1 5 LYS QG . . 4.640 3.929 2.740 4.135 . 0 0 "[ . 1 .]" 1
50 1 5 LYS H 1 12 LEU HA . . 5.500 4.608 4.146 5.087 . 0 0 "[ . 1 .]" 1
51 1 5 LYS H 1 12 LEU HB2 . . 4.400 4.275 3.791 4.784 0.384 7 0 "[ . 1 .]" 1
52 1 5 LYS H 1 12 LEU HB3 . . 3.720 2.888 2.435 3.536 . 0 0 "[ . 1 .]" 1
53 1 5 LYS H 1 12 LEU MD2 . . 4.450 4.003 3.499 4.831 0.381 11 0 "[ . 1 .]" 1
54 1 5 LYS H 1 13 ASN H . . 3.570 3.461 2.774 4.203 0.633 6 2 "[ - .+ 1 .]" 1
55 1 5 LYS H 1 13 ASN QB . . 5.410 4.131 3.374 4.893 . 0 0 "[ . 1 .]" 1
56 1 5 LYS HA 1 6 PRO HD2 . . 3.350 2.869 2.625 3.047 . 0 0 "[ . 1 .]" 1
57 1 5 LYS HA 1 6 PRO QD . . 2.850 2.566 2.375 2.695 . 0 0 "[ . 1 .]" 1
58 1 5 LYS HA 1 6 PRO HD3 . . 3.350 2.896 2.704 3.097 . 0 0 "[ . 1 .]" 1
59 1 5 LYS HA 1 12 LEU MD2 . . 5.500 5.001 4.184 5.367 . 0 0 "[ . 1 .]" 1
60 1 5 LYS HA 1 13 ASN H . . 5.150 4.857 4.518 5.273 0.123 3 0 "[ . 1 .]" 1
61 1 5 LYS QB 1 13 ASN H . . 4.350 3.028 2.621 3.440 . 0 0 "[ . 1 .]" 1
62 1 5 LYS QB 1 13 ASN QB . . 4.570 2.114 2.019 2.301 . 0 0 "[ . 1 .]" 1
63 1 5 LYS QD 1 13 ASN QB . . 4.890 3.267 2.136 4.946 0.056 2 0 "[ . 1 .]" 1
64 1 5 LYS QG 1 13 ASN QB . . 5.340 3.790 3.546 4.203 . 0 0 "[ . 1 .]" 1
65 1 5 LYS QZ 1 13 ASN QB . . 4.100 3.252 2.515 3.573 . 0 0 "[ . 1 .]" 1
66 1 5 LYS QZ 1 14 PHE QB . . 5.340 4.329 4.111 4.519 . 0 0 "[ . 1 .]" 1
67 1 5 LYS QZ 1 15 PHE H . . 3.340 3.433 2.189 3.938 0.598 8 2 "[ . +-1 .]" 1
68 1 5 LYS QZ 1 15 PHE HA . . 5.050 3.322 2.303 3.784 . 0 0 "[ . 1 .]" 1
69 1 5 LYS QZ 1 15 PHE HB2 . . 4.780 2.193 1.705 3.426 . 0 0 "[ . 1 .]" 1
70 1 5 LYS QZ 1 15 PHE HB3 . . 4.780 2.915 1.753 3.622 . 0 0 "[ . 1 .]" 1
71 1 6 PRO HA 1 12 LEU MD2 . . 3.560 2.537 2.154 2.818 . 0 0 "[ . 1 .]" 1
72 1 6 PRO HA 1 13 ASN H . . 4.740 4.229 3.375 4.726 . 0 0 "[ . 1 .]" 1
73 1 6 PRO HB2 1 7 LEU HA . . 5.500 4.514 4.095 4.702 . 0 0 "[ . 1 .]" 1
74 1 6 PRO HB2 1 7 LEU QB . . 4.760 3.771 3.301 4.228 . 0 0 "[ . 1 .]" 1
75 1 6 PRO HB2 1 7 LEU HG . . 5.000 3.739 2.511 5.821 0.821 10 1 "[ . + .]" 1
76 1 6 PRO QD 1 13 ASN H . . 4.990 4.697 4.421 4.902 . 0 0 "[ . 1 .]" 1
77 1 6 PRO QG 1 7 LEU H . . 4.880 3.542 3.184 4.071 . 0 0 "[ . 1 .]" 1
78 1 7 LEU H 1 7 LEU MD2 . . 5.100 3.495 3.193 4.600 . 0 0 "[ . 1 .]" 1
79 1 7 LEU H 1 7 LEU HG . . 4.060 2.450 2.071 3.860 . 0 0 "[ . 1 .]" 1
80 1 7 LEU H 1 8 ASP QB . . 5.500 5.379 4.461 5.851 0.351 6 0 "[ . 1 .]" 1
81 1 7 LEU HA 1 7 LEU MD2 . . 4.440 2.538 2.150 3.988 . 0 0 "[ . 1 .]" 1
82 1 7 LEU HA 1 8 ASP H . . 3.020 1.994 1.868 2.187 . 0 0 "[ . 1 .]" 1
83 1 7 LEU HA 1 8 ASP QB . . 5.500 3.566 3.383 3.998 . 0 0 "[ . 1 .]" 1
84 1 7 LEU HA 1 11 GLY QA . . 3.410 4.514 3.719 5.698 2.288 8 14 "[****** +******-]" 1
85 1 7 LEU HA 1 12 LEU HA . . 4.020 2.940 2.244 4.427 0.407 8 0 "[ . 1 .]" 1
86 1 7 LEU HA 1 12 LEU MD2 . . 4.950 3.035 2.209 5.005 0.055 7 0 "[ . 1 .]" 1
87 1 7 LEU HA 1 13 ASN H . . 4.890 4.107 3.424 4.840 . 0 0 "[ . 1 .]" 1
88 1 7 LEU HA 1 13 ASN QB . . 5.500 4.621 4.091 4.912 . 0 0 "[ . 1 .]" 1
89 1 7 LEU QB 1 8 ASP H . . 2.960 2.763 2.482 3.735 0.775 8 1 "[ . + 1 .]" 1
90 1 7 LEU QB 1 11 GLY H . . 5.340 5.485 4.887 6.491 1.151 8 2 "[ . -+ 1 .]" 1
91 1 7 LEU HB2 1 8 ASP H . . 3.580 3.864 3.260 4.084 0.504 10 2 "[ . - + .]" 1
92 1 7 LEU HB3 1 8 ASP H . . 3.580 2.896 2.517 4.325 0.745 8 1 "[ . + 1 .]" 1
93 1 7 LEU MD2 1 8 ASP H . . 5.070 3.543 3.068 5.600 0.530 8 1 "[ . + 1 .]" 1
94 1 8 ASP H 1 11 GLY H . . 5.150 3.923 3.225 4.545 . 0 0 "[ . 1 .]" 1
95 1 8 ASP H 1 11 GLY QA . . 4.700 3.885 3.302 4.401 . 0 0 "[ . 1 .]" 1
96 1 8 ASP H 1 12 LEU HA . . 5.140 3.300 2.494 4.564 . 0 0 "[ . 1 .]" 1
97 1 8 ASP HA 1 9 SER H . . 3.360 2.538 2.400 2.712 . 0 0 "[ . 1 .]" 1
98 1 8 ASP QB 1 9 SER H . . 2.640 3.176 2.771 3.428 0.788 7 9 "[** -* + 1 ****]" 1
99 1 8 ASP QB 1 10 PHE H . . 4.510 2.540 1.981 3.316 . 0 0 "[ . 1 .]" 1
100 1 8 ASP QB 1 13 ASN H . . 3.650 3.068 2.731 3.534 . 0 0 "[ . 1 .]" 1
101 1 8 ASP QB 1 13 ASN HA . . 4.170 2.505 2.260 2.773 . 0 0 "[ . 1 .]" 1
102 1 8 ASP QB 1 13 ASN QB . . 2.820 2.864 2.290 3.559 0.739 7 4 "[ - .*+* 1 .]" 1
103 1 8 ASP QB 1 13 ASN QD . . 5.290 3.616 2.807 4.675 . 0 0 "[ . 1 .]" 1
104 1 9 SER H 1 9 SER QB . . 3.230 2.488 2.218 2.820 . 0 0 "[ . 1 .]" 1
105 1 9 SER H 1 10 PHE H . . 3.860 2.708 2.530 2.874 . 0 0 "[ . 1 .]" 1
106 1 9 SER HA 1 9 SER HG . . 3.530 3.149 2.560 4.059 0.529 9 2 "[ .- +1 .]" 1
107 1 9 SER QB 1 9 SER HG . . 2.280 2.154 2.051 2.334 0.054 8 0 "[ . 1 .]" 1
108 1 9 SER QB 1 10 PHE H . . 3.860 2.909 2.602 3.343 . 0 0 "[ . 1 .]" 1
109 1 10 PHE H 1 10 PHE QB . . 3.260 2.558 2.343 2.791 . 0 0 "[ . 1 .]" 1
110 1 10 PHE H 1 11 GLY H . . 3.640 3.280 2.457 4.141 0.501 11 1 "[ . 1+ .]" 1
111 1 10 PHE QB 1 11 GLY H . . 5.500 3.871 3.654 4.056 . 0 0 "[ . 1 .]" 1
112 1 11 GLY QA 1 12 LEU H . . 3.410 2.350 2.092 2.875 . 0 0 "[ . 1 .]" 1
113 1 12 LEU H 1 12 LEU HB2 . . 3.080 2.550 2.353 2.666 . 0 0 "[ . 1 .]" 1
114 1 12 LEU H 1 12 LEU HB3 . . 3.980 3.732 3.601 3.810 . 0 0 "[ . 1 .]" 1
115 1 12 LEU H 1 12 LEU MD2 . . 3.840 3.936 3.800 4.031 0.191 5 0 "[ . 1 .]" 1
116 1 12 LEU H 1 12 LEU HG . . 2.960 3.077 2.841 3.248 0.288 12 0 "[ . 1 .]" 1
117 1 12 LEU HA 1 12 LEU MD2 . . 3.170 2.228 2.177 2.313 . 0 0 "[ . 1 .]" 1
118 1 12 LEU HA 1 13 ASN H . . 2.960 2.283 2.140 2.371 . 0 0 "[ . 1 .]" 1
119 1 12 LEU HB2 1 13 ASN H . . 4.200 4.016 3.815 4.216 0.016 7 0 "[ . 1 .]" 1
120 1 12 LEU HB3 1 13 ASN H . . 3.590 2.944 2.649 3.266 . 0 0 "[ . 1 .]" 1
121 1 12 LEU MD2 1 13 ASN H . . 4.050 3.642 3.479 3.821 . 0 0 "[ . 1 .]" 1
122 1 12 LEU HG 1 13 ASN H . . 5.360 5.127 5.016 5.229 . 0 0 "[ . 1 .]" 1
123 1 13 ASN H 1 13 ASN QB . . 3.240 2.199 2.080 2.373 . 0 0 "[ . 1 .]" 1
124 1 13 ASN HA 1 14 PHE H . . 2.950 2.125 1.988 2.278 . 0 0 "[ . 1 .]" 1
125 1 13 ASN HA 1 14 PHE QB . . 5.340 4.152 3.769 4.485 . 0 0 "[ . 1 .]" 1
126 1 13 ASN QB 1 14 PHE H . . 5.500 3.431 3.012 3.724 . 0 0 "[ . 1 .]" 1
127 1 13 ASN QD 1 14 PHE H . . 3.950 3.240 2.560 4.176 0.226 1 0 "[ . 1 .]" 1
128 1 14 PHE H 1 14 PHE HB2 . . 4.110 3.512 2.408 3.678 . 0 0 "[ . 1 .]" 1
129 1 14 PHE H 1 14 PHE QB . . 3.350 2.490 2.124 2.907 . 0 0 "[ . 1 .]" 1
130 1 14 PHE H 1 14 PHE HB3 . . 4.110 2.560 2.363 3.082 . 0 0 "[ . 1 .]" 1
131 1 14 PHE H 1 14 PHE QD . . 3.690 2.288 1.963 4.135 0.445 12 0 "[ . 1 .]" 1
132 1 15 PHE H 1 15 PHE HB2 . . 3.940 3.393 3.077 3.890 . 0 0 "[ . 1 .]" 1
133 1 15 PHE H 1 15 PHE HB3 . . 3.940 3.001 2.788 3.528 . 0 0 "[ . 1 .]" 1
134 1 15 PHE HA 1 15 PHE HD2 . . 4.640 3.959 3.245 4.257 . 0 0 "[ . 1 .]" 1
stop_
save_