NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655175 |
7l53   |
30828 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7l53
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 395
_Distance_constraint_stats_list.Viol_count 681
_Distance_constraint_stats_list.Viol_total 746.337
_Distance_constraint_stats_list.Viol_max 0.191
_Distance_constraint_stats_list.Viol_rms 0.0196
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0047
_Distance_constraint_stats_list.Viol_average_violations_only 0.0548
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PHE 3.188 0.098 8 0 "[ . 1 . 2]"
1 3 CYS 2.395 0.128 18 0 "[ . 1 . 2]"
1 4 TRP 7.949 0.191 15 0 "[ . 1 . 2]"
1 5 HIS 4.858 0.191 15 0 "[ . 1 . 2]"
1 6 HIS 0.022 0.022 2 0 "[ . 1 . 2]"
1 7 SER 0.742 0.113 17 0 "[ . 1 . 2]"
1 8 CYS 3.221 0.182 18 0 "[ . 1 . 2]"
1 9 VAL 12.967 0.187 16 0 "[ . 1 . 2]"
1 10 PRO 0.580 0.063 13 0 "[ . 1 . 2]"
1 11 SER 1.380 0.095 5 0 "[ . 1 . 2]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 3.987 0.153 15 0 "[ . 1 . 2]"
1 14 CYS 4.222 0.153 15 0 "[ . 1 . 2]"
1 15 ALA 0.850 0.094 4 0 "[ . 1 . 2]"
1 16 ASP 0.796 0.179 14 0 "[ . 1 . 2]"
1 17 PHE 7.974 0.187 16 0 "[ . 1 . 2]"
1 18 PRO 0.850 0.063 19 0 "[ . 1 . 2]"
1 19 TRP 1.411 0.097 1 0 "[ . 1 . 2]"
1 20 PRO 0.083 0.019 16 0 "[ . 1 . 2]"
1 21 LEU 3.900 0.114 5 0 "[ . 1 . 2]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 HIS 1.684 0.096 1 0 "[ . 1 . 2]"
1 24 GLN 1.671 0.077 5 0 "[ . 1 . 2]"
1 25 CYS 0.382 0.043 9 0 "[ . 1 . 2]"
1 26 PHE 2.920 0.132 17 0 "[ . 1 . 2]"
1 27 PRO 0.039 0.039 6 0 "[ . 1 . 2]"
1 28 ASP 1.380 0.095 5 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 PHE H 1 2 PHE HB3 2.825 . 3.850 2.846 2.761 2.918 . 0 0 "[ . 1 . 2]" 1
2 1 2 PHE H 1 2 PHE HB2 2.825 . 3.850 3.404 3.297 3.514 . 0 0 "[ . 1 . 2]" 1
3 1 2 PHE HB2 1 26 PHE QD 3.005 . 4.210 2.654 2.336 2.883 . 0 0 "[ . 1 . 2]" 1
4 1 2 PHE HB3 1 26 PHE QD 3.005 . 4.210 3.317 2.646 3.576 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY HA2 1 2 PHE H 2.470 . 3.140 2.462 2.332 2.564 . 0 0 "[ . 1 . 2]" 1
6 1 2 PHE HA 1 3 CYS H 2.450 . 3.100 2.215 2.148 2.278 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS H 1 3 CYS HB2 2.700 . 3.600 2.507 2.393 2.577 . 0 0 "[ . 1 . 2]" 1
8 1 4 TRP H 1 4 TRP HB3 2.845 . 3.890 2.751 2.597 2.859 . 0 0 "[ . 1 . 2]" 1
9 1 5 HIS H 1 5 HIS HA 2.370 . 2.940 2.224 2.188 2.273 . 0 0 "[ . 1 . 2]" 1
10 1 4 TRP HD1 1 5 HIS HB2 3.210 . 4.620 4.664 4.590 4.701 0.081 8 0 "[ . 1 . 2]" 1
11 1 5 HIS HA 1 5 HIS HD2 2.850 . 3.900 2.476 2.064 2.760 . 0 0 "[ . 1 . 2]" 1
12 1 6 HIS H 1 6 HIS HA 2.365 . 2.930 2.239 2.214 2.266 . 0 0 "[ . 1 . 2]" 1
13 1 5 HIS HA 1 6 HIS H 2.655 . 3.510 2.762 2.314 2.953 . 0 0 "[ . 1 . 2]" 1
14 1 7 SER H 1 7 SER HB2 2.755 . 3.710 2.768 2.461 3.737 0.027 4 0 "[ . 1 . 2]" 1
15 1 7 SER H 1 7 SER HB3 2.755 . 3.710 3.407 2.525 3.746 0.036 7 0 "[ . 1 . 2]" 1
16 1 6 HIS HB3 1 7 SER H 3.525 . 5.250 4.314 4.183 4.385 . 0 0 "[ . 1 . 2]" 1
17 1 7 SER HA 1 8 CYS H 2.315 . 2.830 2.719 2.471 2.842 0.012 2 0 "[ . 1 . 2]" 1
18 1 3 CYS HA 1 8 CYS HA 2.290 . 2.780 1.871 1.806 1.944 . 0 0 "[ . 1 . 2]" 1
19 1 7 SER HB2 1 8 CYS H 3.120 . 4.440 3.160 2.225 3.826 . 0 0 "[ . 1 . 2]" 1
20 1 7 SER HB3 1 8 CYS H 3.120 . 4.440 2.593 2.153 3.708 . 0 0 "[ . 1 . 2]" 1
21 1 4 TRP H 1 8 CYS HA 2.835 . 3.870 2.475 2.280 2.658 . 0 0 "[ . 1 . 2]" 1
22 1 9 VAL H 1 9 VAL MG2 2.440 . 3.080 2.186 2.055 2.284 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS HA 1 4 TRP H 2.350 . 2.900 2.027 1.957 2.077 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS HA 1 9 VAL H 2.905 . 4.010 2.981 2.824 3.269 . 0 0 "[ . 1 . 2]" 1
25 1 9 VAL HA 1 10 PRO HD2 2.415 . 3.030 2.314 2.204 2.623 . 0 0 "[ . 1 . 2]" 1
26 1 9 VAL HA 1 10 PRO HD3 2.285 . 2.770 2.117 1.918 2.246 . 0 0 "[ . 1 . 2]" 1
27 1 10 PRO HA 1 11 SER H 2.510 . 3.220 2.377 2.321 2.424 . 0 0 "[ . 1 . 2]" 1
28 1 10 PRO HB2 1 11 SER H 2.925 . 4.050 2.683 2.500 3.129 . 0 0 "[ . 1 . 2]" 1
29 1 11 SER HA 1 12 GLY H 2.305 . 2.810 2.162 2.108 2.230 . 0 0 "[ . 1 . 2]" 1
30 1 13 THR H 1 13 THR HB 2.440 . 3.080 2.440 2.313 2.576 . 0 0 "[ . 1 . 2]" 1
31 1 13 THR H 1 13 THR MG 2.790 . 3.780 3.757 3.705 3.789 0.009 17 0 "[ . 1 . 2]" 1
32 1 14 CYS H 1 14 CYS HB3 2.865 . 3.930 3.859 3.823 3.889 . 0 0 "[ . 1 . 2]" 1
33 1 13 THR MG 1 14 CYS H 2.470 . 3.140 2.065 2.018 2.112 . 0 0 "[ . 1 . 2]" 1
34 1 13 THR HB 1 14 CYS H 2.655 . 3.510 3.619 3.581 3.663 0.153 15 0 "[ . 1 . 2]" 1
35 1 13 THR HA 1 14 CYS H 2.260 . 2.720 2.183 2.122 2.302 . 0 0 "[ . 1 . 2]" 1
36 1 15 ALA H 1 15 ALA MB 2.615 . 3.430 2.700 2.618 2.769 . 0 0 "[ . 1 . 2]" 1
37 1 14 CYS HA 1 15 ALA H 2.395 . 2.990 2.182 2.152 2.203 . 0 0 "[ . 1 . 2]" 1
38 1 14 CYS HB3 1 15 ALA H 2.650 . 3.500 3.275 3.180 3.314 . 0 0 "[ . 1 . 2]" 1
39 1 14 CYS HB2 1 15 ALA H 3.010 . 4.220 4.143 4.087 4.168 . 0 0 "[ . 1 . 2]" 1
40 1 13 THR MG 1 15 ALA H 3.325 . 4.850 3.865 3.751 4.014 . 0 0 "[ . 1 . 2]" 1
41 1 16 ASP HA 1 17 PHE H 2.310 . 2.820 2.065 1.965 2.136 . 0 0 "[ . 1 . 2]" 1
42 1 16 ASP H 1 16 ASP HB2 2.585 . 3.370 2.923 2.702 3.549 0.179 14 0 "[ . 1 . 2]" 1
43 1 16 ASP H 1 16 ASP HB3 2.585 . 3.370 2.508 2.378 2.808 . 0 0 "[ . 1 . 2]" 1
44 1 15 ALA HA 1 16 ASP H 2.350 . 2.900 2.343 2.185 2.454 . 0 0 "[ . 1 . 2]" 1
45 1 15 ALA MB 1 16 ASP H 2.410 . 3.020 2.424 2.171 2.687 . 0 0 "[ . 1 . 2]" 1
46 1 17 PHE H 1 17 PHE HB2 2.490 . 3.180 2.481 2.388 2.660 . 0 0 "[ . 1 . 2]" 1
47 1 17 PHE H 1 17 PHE HB3 2.770 . 3.740 3.659 3.578 3.751 0.011 20 0 "[ . 1 . 2]" 1
48 1 17 PHE HB2 1 22 GLY H 2.795 . 3.790 3.227 2.981 3.412 . 0 0 "[ . 1 . 2]" 1
49 1 16 ASP HA 1 17 PHE QD 3.150 . 4.500 3.906 3.202 4.587 0.087 5 0 "[ . 1 . 2]" 1
50 1 17 PHE HA 1 17 PHE QD 2.945 . 4.090 2.775 1.898 3.162 . 0 0 "[ . 1 . 2]" 1
51 1 17 PHE HA 1 18 PRO HD3 2.490 . 3.180 2.101 2.026 2.179 . 0 0 "[ . 1 . 2]" 1
52 1 17 PHE HA 1 18 PRO HD2 2.710 . 3.620 3.143 2.961 3.259 . 0 0 "[ . 1 . 2]" 1
53 1 19 TRP H 1 19 TRP HB2 2.415 . 3.030 2.367 2.231 2.461 . 0 0 "[ . 1 . 2]" 1
54 1 19 TRP H 1 19 TRP HB3 2.415 . 3.030 2.582 2.506 2.752 . 0 0 "[ . 1 . 2]" 1
55 1 18 PRO HB2 1 19 TRP H 2.865 . 3.930 3.211 3.045 3.359 . 0 0 "[ . 1 . 2]" 1
56 1 18 PRO HA 1 19 TRP H 2.215 . 2.630 2.321 2.274 2.360 . 0 0 "[ . 1 . 2]" 1
57 1 19 TRP HB3 1 19 TRP HE3 2.925 . 4.050 2.504 2.422 2.537 . 0 0 "[ . 1 . 2]" 1
58 1 19 TRP HB2 1 19 TRP HE3 2.925 . 4.050 4.036 3.967 4.066 0.016 6 0 "[ . 1 . 2]" 1
59 1 19 TRP HB3 1 19 TRP HD1 2.815 . 3.830 3.810 3.789 3.831 0.001 18 0 "[ . 1 . 2]" 1
60 1 19 TRP HB2 1 19 TRP HD1 2.815 . 3.830 2.657 2.629 2.681 . 0 0 "[ . 1 . 2]" 1
61 1 19 TRP HA 1 19 TRP HE3 3.045 . 4.290 4.358 4.323 4.387 0.097 1 0 "[ . 1 . 2]" 1
62 1 19 TRP HA 1 19 TRP HD1 2.910 . 4.020 3.250 3.123 3.375 . 0 0 "[ . 1 . 2]" 1
63 1 19 TRP HA 1 20 PRO HA 2.280 . 2.760 2.088 1.986 2.306 . 0 0 "[ . 1 . 2]" 1
64 1 14 CYS H 1 14 CYS HB2 2.450 . 3.100 2.830 2.765 2.897 . 0 0 "[ . 1 . 2]" 1
65 1 22 GLY HA3 1 23 HIS H 2.570 . 3.340 2.259 2.188 2.310 . 0 0 "[ . 1 . 2]" 1
66 1 22 GLY HA2 1 23 HIS H 2.570 . 3.340 2.994 2.903 3.130 . 0 0 "[ . 1 . 2]" 1
67 1 23 HIS HB3 1 23 HIS HD2 2.785 . 3.770 2.784 2.722 2.863 . 0 0 "[ . 1 . 2]" 1
68 1 23 HIS HB2 1 23 HIS HD2 2.785 . 3.770 3.848 3.827 3.866 0.096 1 0 "[ . 1 . 2]" 1
69 1 23 HIS HA 1 23 HIS HD2 3.615 . 5.430 3.978 3.742 4.190 . 0 0 "[ . 1 . 2]" 1
70 1 23 HIS HA 1 24 GLN H 2.260 . 2.720 2.067 2.024 2.094 . 0 0 "[ . 1 . 2]" 1
71 1 24 GLN H 1 24 GLN HB2 2.660 . 3.520 2.479 2.329 2.615 . 0 0 "[ . 1 . 2]" 1
72 1 25 CYS H 1 25 CYS HB3 2.820 . 3.840 3.677 3.627 3.725 . 0 0 "[ . 1 . 2]" 1
73 1 25 CYS H 1 25 CYS HB2 2.820 . 3.840 2.498 2.428 2.575 . 0 0 "[ . 1 . 2]" 1
74 1 24 GLN HA 1 25 CYS H 2.320 . 2.840 2.195 2.140 2.289 . 0 0 "[ . 1 . 2]" 1
75 1 24 GLN HG2 1 25 CYS H 3.650 . 5.500 4.891 4.755 5.018 . 0 0 "[ . 1 . 2]" 1
76 1 24 GLN HB2 1 25 CYS H 3.025 . 4.250 4.028 3.845 4.216 . 0 0 "[ . 1 . 2]" 1
77 1 24 GLN HB3 1 25 CYS H 2.725 . 3.650 2.966 2.715 3.228 . 0 0 "[ . 1 . 2]" 1
78 1 26 PHE H 1 26 PHE QB 2.495 . 3.190 2.649 2.555 2.722 . 0 0 "[ . 1 . 2]" 1
79 1 25 CYS HB3 1 26 PHE H 3.055 . 4.310 2.903 2.773 3.063 . 0 0 "[ . 1 . 2]" 1
80 1 25 CYS HB2 1 26 PHE H 3.055 . 4.310 4.017 3.910 4.137 . 0 0 "[ . 1 . 2]" 1
81 1 26 PHE HA 1 26 PHE QD 2.560 . 3.320 2.549 2.336 2.703 . 0 0 "[ . 1 . 2]" 1
82 1 14 CYS HA 1 26 PHE QD 3.105 . 4.410 3.827 3.271 4.296 . 0 0 "[ . 1 . 2]" 1
83 1 26 PHE HA 1 26 PHE QB 2.375 . 2.950 2.303 2.275 2.328 . 0 0 "[ . 1 . 2]" 1
84 1 14 CYS HA 1 25 CYS HA 2.295 . 2.790 2.077 1.997 2.123 . 0 0 "[ . 1 . 2]" 1
85 1 26 PHE HA 1 27 PRO HD2 2.430 . 3.060 2.502 2.226 2.619 . 0 0 "[ . 1 . 2]" 1
86 1 26 PHE HA 1 27 PRO HD3 2.430 . 3.060 2.120 1.999 2.384 . 0 0 "[ . 1 . 2]" 1
87 1 10 PRO HG2 1 13 THR HA 3.650 . 5.500 4.910 4.475 5.523 0.023 12 0 "[ . 1 . 2]" 1
88 1 28 ASP H 1 28 ASP HB2 2.880 . 3.960 3.375 2.573 3.912 . 0 0 "[ . 1 . 2]" 1
89 1 28 ASP H 1 28 ASP HB3 2.880 . 3.960 3.235 2.513 3.830 . 0 0 "[ . 1 . 2]" 1
90 1 1 GLY HA2 1 11 SER H 3.415 . 5.030 3.831 3.621 4.107 . 0 0 "[ . 1 . 2]" 1
91 1 9 VAL MG1 1 17 PHE QD 3.445 . 5.090 5.088 4.918 5.157 0.067 19 0 "[ . 1 . 2]" 1
92 1 1 GLY HA3 1 11 SER H 3.415 . 5.030 3.551 3.102 4.065 . 0 0 "[ . 1 . 2]" 1
93 1 4 TRP HE3 1 5 HIS H 3.650 . 5.500 4.661 4.534 4.868 . 0 0 "[ . 1 . 2]" 1
94 1 3 CYS HB3 1 4 TRP H 2.795 . 3.790 3.210 3.029 3.448 . 0 0 "[ . 1 . 2]" 1
95 1 3 CYS HB2 1 4 TRP H 3.165 . 4.530 4.124 3.994 4.242 . 0 0 "[ . 1 . 2]" 1
96 1 13 THR MG 1 26 PHE QD 2.855 . 3.910 3.026 2.488 3.303 . 0 0 "[ . 1 . 2]" 1
97 1 5 HIS HB3 1 7 SER H 3.140 . 4.480 3.713 3.128 4.507 0.027 11 0 "[ . 1 . 2]" 1
98 1 17 PHE H 1 17 PHE QD 2.715 . 3.630 2.869 2.240 3.613 . 0 0 "[ . 1 . 2]" 1
99 1 26 PHE H 1 26 PHE QD 2.670 . 3.540 3.069 2.845 3.262 . 0 0 "[ . 1 . 2]" 1
100 1 17 PHE QD 1 24 GLN H 3.100 . 4.400 3.084 2.624 4.410 0.010 6 0 "[ . 1 . 2]" 1
101 1 22 GLY H 1 23 HIS H 3.490 . 5.180 4.616 4.581 4.654 . 0 0 "[ . 1 . 2]" 1
102 1 19 TRP H 1 22 GLY H 3.650 . 5.500 4.317 3.920 4.634 . 0 0 "[ . 1 . 2]" 1
103 1 15 ALA H 1 24 GLN H 2.730 . 3.660 2.865 2.678 3.121 . 0 0 "[ . 1 . 2]" 1
104 1 13 THR H 1 14 CYS H 3.335 . 4.870 4.453 4.391 4.513 . 0 0 "[ . 1 . 2]" 1
105 1 17 PHE QD 1 18 PRO HD2 2.750 . 3.700 3.432 3.010 3.746 0.046 6 0 "[ . 1 . 2]" 1
106 1 17 PHE QD 1 18 PRO HD3 2.935 . 4.070 3.209 2.729 3.528 . 0 0 "[ . 1 . 2]" 1
107 1 21 LEU H 1 21 LEU MD1 3.500 . 5.200 3.568 3.473 3.654 . 0 0 "[ . 1 . 2]" 1
108 1 21 LEU H 1 21 LEU MD2 3.555 . 5.310 3.748 3.608 3.895 . 0 0 "[ . 1 . 2]" 1
109 1 21 LEU H 1 21 LEU HB2 2.480 . 3.160 2.314 2.279 2.346 . 0 0 "[ . 1 . 2]" 1
110 1 21 LEU H 1 21 LEU HG 2.905 . 4.010 2.643 2.515 2.784 . 0 0 "[ . 1 . 2]" 1
111 1 21 LEU H 1 21 LEU HB3 2.795 . 3.790 3.539 3.519 3.557 . 0 0 "[ . 1 . 2]" 1
112 1 17 PHE HA 1 17 PHE QE 3.405 . 5.010 4.566 4.256 4.731 . 0 0 "[ . 1 . 2]" 1
113 1 17 PHE QE 1 26 PHE QE 3.165 . 4.530 2.080 1.874 2.764 . 0 0 "[ . 1 . 2]" 1
114 1 2 PHE QD 1 26 PHE QD 3.160 . 4.520 4.026 3.692 4.145 . 0 0 "[ . 1 . 2]" 1
115 1 15 ALA MB 1 17 PHE QD 3.040 . 4.280 3.401 3.050 3.678 . 0 0 "[ . 1 . 2]" 1
116 1 15 ALA MB 1 26 PHE QD 3.440 . 5.080 4.469 3.948 4.738 . 0 0 "[ . 1 . 2]" 1
117 1 15 ALA MB 1 17 PHE QE 2.885 . 3.970 2.254 1.998 2.824 . 0 0 "[ . 1 . 2]" 1
118 1 2 PHE QD 1 4 TRP HD1 3.650 . 5.500 5.478 5.266 5.533 0.033 16 0 "[ . 1 . 2]" 1
119 1 15 ALA H 1 16 ASP H 3.215 . 4.630 4.342 4.277 4.389 . 0 0 "[ . 1 . 2]" 1
120 1 17 PHE H 1 24 GLN H 3.055 . 4.310 3.763 3.437 4.077 . 0 0 "[ . 1 . 2]" 1
121 1 17 PHE QD 1 21 LEU MD2 3.120 . 4.440 4.051 3.041 4.424 . 0 0 "[ . 1 . 2]" 1
122 1 9 VAL MG2 1 17 PHE QD 3.265 . 4.730 4.863 4.789 4.917 0.187 16 0 "[ . 1 . 2]" 1
123 1 9 VAL MG1 1 26 PHE QD 2.985 . 4.170 4.253 4.207 4.302 0.132 17 0 "[ . 1 . 2]" 1
124 1 17 PHE QE 1 21 LEU MD2 3.480 . 5.160 5.056 4.481 5.220 0.060 16 0 "[ . 1 . 2]" 1
125 1 2 PHE QD 1 21 LEU MD2 3.650 . 5.500 4.489 3.919 5.255 . 0 0 "[ . 1 . 2]" 1
126 1 2 PHE QD 1 21 LEU MD1 3.390 . 4.980 4.254 3.829 4.897 . 0 0 "[ . 1 . 2]" 1
127 1 8 CYS HA 1 9 VAL MG2 3.110 . 4.420 3.688 3.581 3.849 . 0 0 "[ . 1 . 2]" 1
128 1 14 CYS HA 1 15 ALA MB 3.275 . 4.750 3.918 3.822 3.969 . 0 0 "[ . 1 . 2]" 1
129 1 13 THR MG 1 14 CYS HA 3.175 . 4.550 3.430 3.329 3.530 . 0 0 "[ . 1 . 2]" 1
130 1 19 TRP HE1 1 20 PRO HA 3.305 . 4.810 3.855 3.683 4.123 . 0 0 "[ . 1 . 2]" 1
131 1 15 ALA H 1 17 PHE QE 3.455 . 5.110 3.340 2.653 4.996 . 0 0 "[ . 1 . 2]" 1
132 1 15 ALA H 1 26 PHE QD 3.650 . 5.500 4.664 4.172 5.053 . 0 0 "[ . 1 . 2]" 1
133 1 17 PHE QD 1 21 LEU MD1 3.115 . 4.430 2.965 2.102 3.195 . 0 0 "[ . 1 . 2]" 1
134 1 24 GLN HE21 1 24 GLN HG3 2.860 . 3.920 2.178 2.127 2.218 . 0 0 "[ . 1 . 2]" 1
135 1 17 PHE QE 1 24 GLN HB3 3.350 . 4.900 4.528 3.788 4.950 0.050 12 0 "[ . 1 . 2]" 1
136 1 17 PHE QD 1 24 GLN HB3 3.365 . 4.930 4.358 4.066 4.813 . 0 0 "[ . 1 . 2]" 1
137 1 21 LEU HB2 1 22 GLY H 2.635 . 3.470 2.313 2.271 2.379 . 0 0 "[ . 1 . 2]" 1
138 1 17 PHE QD 1 24 GLN HB2 2.915 . 4.030 2.715 2.354 3.206 . 0 0 "[ . 1 . 2]" 1
139 1 17 PHE QD 1 24 GLN HG2 3.060 . 4.320 3.541 3.163 3.978 . 0 0 "[ . 1 . 2]" 1
140 1 17 PHE QE 1 24 GLN HB2 2.990 . 4.180 3.174 2.519 3.795 . 0 0 "[ . 1 . 2]" 1
141 1 19 TRP HA 1 22 GLY H 2.820 . 3.840 3.118 2.810 3.333 . 0 0 "[ . 1 . 2]" 1
142 1 13 THR HB 1 26 PHE QD 2.845 . 3.890 2.335 2.033 2.789 . 0 0 "[ . 1 . 2]" 1
143 1 26 PHE QD 1 27 PRO HD2 3.195 . 4.590 4.276 3.862 4.533 . 0 0 "[ . 1 . 2]" 1
144 1 26 PHE QD 1 27 PRO HD3 3.195 . 4.590 4.317 4.042 4.629 0.039 6 0 "[ . 1 . 2]" 1
145 1 2 PHE HA 1 2 PHE QD 2.650 . 3.500 2.513 2.315 2.680 . 0 0 "[ . 1 . 2]" 1
146 1 4 TRP HA 1 4 TRP HD1 2.890 . 3.980 3.162 2.844 3.390 . 0 0 "[ . 1 . 2]" 1
147 1 26 PHE HA 1 28 ASP H 3.270 . 4.740 3.441 3.211 3.633 . 0 0 "[ . 1 . 2]" 1
148 1 15 ALA H 1 25 CYS HA 2.790 . 3.780 3.778 3.543 3.823 0.043 9 0 "[ . 1 . 2]" 1
149 1 19 TRP H 1 21 LEU H 3.650 . 5.500 4.333 4.225 4.503 . 0 0 "[ . 1 . 2]" 1
150 1 23 HIS HB2 1 24 GLN H 3.315 . 4.830 4.386 4.299 4.489 . 0 0 "[ . 1 . 2]" 1
151 1 24 GLN HE21 1 24 GLN HG2 2.860 . 3.920 3.111 2.873 3.440 . 0 0 "[ . 1 . 2]" 1
152 1 24 GLN HE22 1 24 GLN HG2 2.860 . 3.920 3.852 3.741 3.984 0.064 19 0 "[ . 1 . 2]" 1
153 1 19 TRP HA 1 21 LEU H 2.670 . 3.540 2.553 2.358 2.763 . 0 0 "[ . 1 . 2]" 1
154 1 17 PHE HB2 1 21 LEU H 3.060 . 4.320 4.381 4.338 4.419 0.099 19 0 "[ . 1 . 2]" 1
155 1 20 PRO HD2 1 21 LEU H 3.070 . 4.340 2.970 2.759 3.113 . 0 0 "[ . 1 . 2]" 1
156 1 21 LEU HA 1 21 LEU HG 2.910 . 4.020 2.937 2.858 3.027 . 0 0 "[ . 1 . 2]" 1
157 1 21 LEU HA 1 21 LEU MD1 3.045 . 4.290 3.873 3.837 3.891 . 0 0 "[ . 1 . 2]" 1
158 1 21 LEU HA 1 21 LEU MD2 2.565 . 3.330 2.102 2.037 2.162 . 0 0 "[ . 1 . 2]" 1
159 1 2 PHE QD 1 3 CYS HA 3.435 . 5.070 4.681 4.489 4.813 . 0 0 "[ . 1 . 2]" 1
160 1 24 GLN HE22 1 24 GLN HG3 2.860 . 3.920 3.444 3.419 3.472 . 0 0 "[ . 1 . 2]" 1
161 1 2 PHE QE 1 4 TRP HB3 3.080 . 4.360 3.109 2.957 3.309 . 0 0 "[ . 1 . 2]" 1
162 1 21 LEU HA 1 24 GLN HE22 3.175 . 4.550 3.839 3.212 4.419 . 0 0 "[ . 1 . 2]" 1
163 1 4 TRP H 1 4 TRP HB2 2.845 . 3.890 3.507 3.425 3.575 . 0 0 "[ . 1 . 2]" 1
164 1 24 GLN H 1 24 GLN HB3 2.905 . 4.010 3.671 3.577 3.751 . 0 0 "[ . 1 . 2]" 1
165 1 6 HIS HA 1 6 HIS HD2 3.485 . 5.170 3.783 2.329 4.435 . 0 0 "[ . 1 . 2]" 1
166 1 5 HIS HA 1 6 HIS HD2 3.540 . 5.280 3.577 3.025 5.302 0.022 2 0 "[ . 1 . 2]" 1
167 1 15 ALA MB 1 17 PHE HZ 3.205 . 4.610 2.751 2.396 3.411 . 0 0 "[ . 1 . 2]" 1
168 1 15 ALA MB 1 26 PHE HZ 2.985 . 4.170 3.974 2.451 4.264 0.094 4 0 "[ . 1 . 2]" 1
169 1 24 GLN HB3 1 26 PHE QE 3.420 . 5.040 2.628 2.384 2.910 . 0 0 "[ . 1 . 2]" 1
170 1 17 PHE HZ 1 26 PHE QE 3.310 . 4.820 2.894 2.033 4.104 . 0 0 "[ . 1 . 2]" 1
171 1 17 PHE QE 1 26 PHE HZ 3.260 . 4.720 2.180 1.859 2.381 . 0 0 "[ . 1 . 2]" 1
172 1 17 PHE HZ 1 26 PHE HZ 3.275 . 4.750 3.586 3.026 4.470 . 0 0 "[ . 1 . 2]" 1
173 1 21 LEU HB3 1 21 LEU MD2 2.935 . 4.070 2.248 2.221 2.290 . 0 0 "[ . 1 . 2]" 1
174 1 21 LEU HB2 1 21 LEU MD1 2.830 . 3.860 2.262 2.234 2.305 . 0 0 "[ . 1 . 2]" 1
175 1 9 VAL MG2 1 13 THR HB 2.705 . 3.610 3.050 2.826 3.405 . 0 0 "[ . 1 . 2]" 1
176 1 9 VAL H 1 9 VAL HB 2.850 . 3.900 3.746 3.663 3.783 . 0 0 "[ . 1 . 2]" 1
177 1 8 CYS HA 1 8 CYS QB 2.385 . 2.970 2.411 2.354 2.443 . 0 0 "[ . 1 . 2]" 1
178 1 17 PHE HB3 1 21 LEU MD1 3.045 . 4.290 2.137 2.050 2.251 . 0 0 "[ . 1 . 2]" 1
179 1 17 PHE HB3 1 21 LEU MD2 2.995 . 4.190 4.254 4.206 4.304 0.114 5 0 "[ . 1 . 2]" 1
180 1 8 CYS HA 1 9 VAL MG1 2.725 . 3.650 3.683 3.653 3.729 0.079 1 0 "[ . 1 . 2]" 1
181 1 9 VAL MG2 1 10 PRO HD2 3.240 . 4.680 4.100 3.987 4.267 . 0 0 "[ . 1 . 2]" 1
182 1 9 VAL MG2 1 10 PRO HD3 3.355 . 4.910 4.722 4.564 4.796 . 0 0 "[ . 1 . 2]" 1
183 1 17 PHE HB2 1 21 LEU HB2 2.720 . 3.640 2.148 2.089 2.247 . 0 0 "[ . 1 . 2]" 1
184 1 17 PHE HB2 1 21 LEU HB3 2.875 . 3.950 2.200 2.145 2.265 . 0 0 "[ . 1 . 2]" 1
185 1 17 PHE HB3 1 21 LEU HB3 3.110 . 4.420 3.314 3.129 3.444 . 0 0 "[ . 1 . 2]" 1
186 1 17 PHE HB3 1 21 LEU HB2 2.785 . 3.770 2.651 2.463 2.756 . 0 0 "[ . 1 . 2]" 1
187 1 9 VAL MG1 1 10 PRO HD3 2.950 . 4.100 3.889 3.610 4.040 . 0 0 "[ . 1 . 2]" 1
188 1 10 PRO HD2 1 13 THR MG 2.780 . 3.760 2.970 2.423 3.371 . 0 0 "[ . 1 . 2]" 1
189 1 9 VAL HB 1 13 THR MG 2.600 . 3.400 1.912 1.839 1.979 . 0 0 "[ . 1 . 2]" 1
190 1 8 CYS QB 1 9 VAL H 2.565 . 3.330 3.387 2.987 3.512 0.182 18 0 "[ . 1 . 2]" 1
191 1 9 VAL HA 1 13 THR MG 3.535 . 5.270 3.758 3.449 3.991 . 0 0 "[ . 1 . 2]" 1
192 1 9 VAL HB 1 10 PRO HD2 2.465 . 3.130 2.669 2.479 2.932 . 0 0 "[ . 1 . 2]" 1
193 1 9 VAL HB 1 10 PRO HD3 2.820 . 3.840 3.855 3.601 3.903 0.063 13 0 "[ . 1 . 2]" 1
194 1 13 THR HA 1 13 THR MG 2.440 . 3.080 2.437 2.368 2.516 . 0 0 "[ . 1 . 2]" 1
195 1 18 PRO HB3 1 19 TRP H 2.865 . 3.930 2.990 2.834 3.083 . 0 0 "[ . 1 . 2]" 1
196 1 10 PRO HB3 1 11 SER H 2.925 . 4.050 3.359 2.734 3.596 . 0 0 "[ . 1 . 2]" 1
197 1 8 CYS H 1 8 CYS QB 2.495 . 3.190 2.763 2.656 2.845 . 0 0 "[ . 1 . 2]" 1
198 1 14 CYS HB3 1 23 HIS HE1 2.930 . 4.060 3.424 2.879 3.856 . 0 0 "[ . 1 . 2]" 1
199 1 14 CYS HB2 1 23 HIS HE1 2.860 . 3.920 3.778 3.124 3.942 0.022 14 0 "[ . 1 . 2]" 1
200 1 14 CYS HB3 1 25 CYS HA 3.420 . 5.040 3.624 3.407 3.852 . 0 0 "[ . 1 . 2]" 1
201 1 9 VAL HA 1 9 VAL MG1 2.490 . 3.180 2.372 2.319 2.432 . 0 0 "[ . 1 . 2]" 1
202 1 9 VAL H 1 9 VAL MG1 2.820 . 3.840 2.811 2.656 2.981 . 0 0 "[ . 1 . 2]" 1
203 1 3 CYS HB3 1 8 CYS HA 3.380 . 4.960 3.751 3.538 4.026 . 0 0 "[ . 1 . 2]" 1
204 1 16 ASP HA 1 23 HIS HA 2.445 . 3.090 2.098 1.832 2.690 . 0 0 "[ . 1 . 2]" 1
205 1 11 SER HA 1 28 ASP HA 3.175 . 4.550 4.012 3.655 4.418 . 0 0 "[ . 1 . 2]" 1
206 1 3 CYS HA 1 8 CYS QB 2.925 . 4.050 2.866 2.617 3.099 . 0 0 "[ . 1 . 2]" 1
207 1 1 GLY HA3 1 26 PHE QB 2.965 . 4.130 3.596 3.479 3.762 . 0 0 "[ . 1 . 2]" 1
208 1 13 THR HB 1 26 PHE QB 2.770 . 3.740 3.277 3.000 3.674 . 0 0 "[ . 1 . 2]" 1
209 1 1 GLY HA2 1 26 PHE QB 2.965 . 4.130 2.281 2.157 2.414 . 0 0 "[ . 1 . 2]" 1
210 1 17 PHE HB3 1 18 PRO HD3 2.710 . 3.620 2.831 2.720 2.924 . 0 0 "[ . 1 . 2]" 1
211 1 17 PHE HB2 1 18 PRO HD3 2.960 . 4.120 4.118 4.025 4.173 0.053 6 0 "[ . 1 . 2]" 1
212 1 17 PHE HB2 1 18 PRO HD2 2.725 . 3.650 3.672 3.635 3.713 0.063 19 0 "[ . 1 . 2]" 1
213 1 17 PHE HB3 1 18 PRO HD2 2.495 . 3.190 2.168 2.051 2.267 . 0 0 "[ . 1 . 2]" 1
214 1 9 VAL MG1 1 10 PRO HD2 2.785 . 3.770 3.362 3.175 3.585 . 0 0 "[ . 1 . 2]" 1
215 1 9 VAL MG1 1 13 THR HB 3.030 . 4.260 4.077 3.921 4.262 0.002 16 0 "[ . 1 . 2]" 1
216 1 9 VAL MG2 1 26 PHE QB 3.010 . 4.220 3.203 3.007 3.331 . 0 0 "[ . 1 . 2]" 1
217 1 8 CYS QB 1 9 VAL MG1 3.430 . 5.060 4.884 4.728 5.008 . 0 0 "[ . 1 . 2]" 1
218 1 9 VAL HB 1 13 THR HB 3.050 . 4.300 2.651 2.453 2.837 . 0 0 "[ . 1 . 2]" 1
219 1 17 PHE HB2 1 21 LEU MD1 3.445 . 5.090 2.660 2.504 2.865 . 0 0 "[ . 1 . 2]" 1
220 1 17 PHE HB2 1 21 LEU MD2 3.550 . 5.300 3.839 3.702 3.932 . 0 0 "[ . 1 . 2]" 1
221 1 5 HIS H 1 5 HIS HD2 2.785 . 3.770 3.285 2.070 3.889 0.119 17 0 "[ . 1 . 2]" 1
222 1 9 VAL MG1 1 13 THR MG 2.970 . 4.140 2.525 2.351 2.755 . 0 0 "[ . 1 . 2]" 1
223 1 9 VAL MG2 1 13 THR MG 2.800 . 3.800 2.886 2.674 3.110 . 0 0 "[ . 1 . 2]" 1
224 1 9 VAL HA 1 9 VAL MG2 2.785 . 3.770 3.261 3.241 3.282 . 0 0 "[ . 1 . 2]" 1
225 1 21 LEU MD2 1 24 GLN HG3 3.475 . 5.150 2.342 2.077 2.667 . 0 0 "[ . 1 . 2]" 1
226 1 17 PHE QD 1 24 GLN HG3 3.060 . 4.320 3.619 3.047 3.863 . 0 0 "[ . 1 . 2]" 1
227 1 17 PHE QD 1 21 LEU HB3 2.810 . 3.820 3.302 2.724 3.822 0.002 11 0 "[ . 1 . 2]" 1
228 1 13 THR MG 1 17 PHE QE 3.420 . 5.040 4.251 3.768 5.054 0.014 12 0 "[ . 1 . 2]" 1
229 1 9 VAL MG2 1 26 PHE QD 2.820 . 3.840 2.437 2.252 2.741 . 0 0 "[ . 1 . 2]" 1
230 1 9 VAL MG2 1 17 PHE HZ 3.395 . 4.990 2.488 2.136 3.320 . 0 0 "[ . 1 . 2]" 1
231 1 2 PHE QE 1 9 VAL MG2 3.380 . 4.960 4.571 4.409 4.822 . 0 0 "[ . 1 . 2]" 1
232 1 9 VAL MG2 1 26 PHE QE 3.235 . 4.670 2.254 2.103 2.600 . 0 0 "[ . 1 . 2]" 1
233 1 2 PHE QD 1 9 VAL MG2 2.835 . 3.870 2.774 2.689 2.946 . 0 0 "[ . 1 . 2]" 1
234 1 2 PHE QD 1 9 VAL MG1 3.595 . 5.390 4.188 3.958 4.410 . 0 0 "[ . 1 . 2]" 1
235 1 9 VAL MG1 1 26 PHE QE 3.650 . 5.500 3.583 3.469 3.672 . 0 0 "[ . 1 . 2]" 1
236 1 24 GLN HB2 1 26 PHE QE 3.095 . 4.390 2.973 2.478 3.199 . 0 0 "[ . 1 . 2]" 1
237 1 13 THR MG 1 17 PHE HZ 3.650 . 5.500 4.186 3.394 5.362 . 0 0 "[ . 1 . 2]" 1
238 1 2 PHE QD 1 26 PHE QB 3.325 . 4.850 4.769 4.585 4.901 0.051 11 0 "[ . 1 . 2]" 1
239 1 19 TRP HE3 1 20 PRO HD3 2.805 . 3.810 3.346 3.209 3.625 . 0 0 "[ . 1 . 2]" 1
240 1 4 TRP HE3 1 5 HIS HB2 3.265 . 4.730 3.472 3.084 4.083 . 0 0 "[ . 1 . 2]" 1
241 1 5 HIS H 1 6 HIS H 2.835 . 3.870 2.955 2.663 3.346 . 0 0 "[ . 1 . 2]" 1
242 1 2 PHE H 1 9 VAL H 2.665 . 3.530 2.996 2.856 3.198 . 0 0 "[ . 1 . 2]" 1
243 1 4 TRP H 1 7 SER H 2.715 . 3.630 3.400 3.095 3.650 0.020 5 0 "[ . 1 . 2]" 1
244 1 6 HIS H 1 7 SER H 2.600 . 3.400 2.637 2.522 2.781 . 0 0 "[ . 1 . 2]" 1
245 1 1 GLY HA2 1 11 SER HA 2.970 . 4.140 2.708 2.534 2.883 . 0 0 "[ . 1 . 2]" 1
246 1 7 SER HA 1 8 CYS QB 2.920 . 4.040 3.904 3.759 4.153 0.113 17 0 "[ . 1 . 2]" 1
247 1 17 PHE HB3 1 22 GLY H 3.125 . 4.450 4.173 3.956 4.334 . 0 0 "[ . 1 . 2]" 1
248 1 2 PHE QE 1 4 TRP HB2 3.080 . 4.360 2.315 2.023 2.667 . 0 0 "[ . 1 . 2]" 1
249 1 24 GLN HB2 1 26 PHE HZ 3.345 . 4.890 2.241 2.066 2.404 . 0 0 "[ . 1 . 2]" 1
250 1 9 VAL MG2 1 26 PHE HZ 3.535 . 5.270 3.639 3.236 3.814 . 0 0 "[ . 1 . 2]" 1
251 1 20 PRO HG2 1 21 LEU MD2 3.380 . 4.960 4.237 3.692 4.568 . 0 0 "[ . 1 . 2]" 1
252 1 20 PRO HG2 1 21 LEU MD1 3.650 . 5.500 5.403 4.791 5.519 0.019 16 0 "[ . 1 . 2]" 1
253 1 21 LEU MD1 1 24 GLN HG3 3.650 . 5.500 3.746 3.444 4.098 . 0 0 "[ . 1 . 2]" 1
254 1 20 PRO HD2 1 21 LEU HG 3.650 . 5.500 2.886 2.619 3.241 . 0 0 "[ . 1 . 2]" 1
255 1 17 PHE HB2 1 21 LEU HG 3.465 . 5.130 4.348 4.243 4.503 . 0 0 "[ . 1 . 2]" 1
256 1 14 CYS HA 1 25 CYS HB2 3.510 . 5.220 4.774 4.691 4.868 . 0 0 "[ . 1 . 2]" 1
257 1 14 CYS HA 1 25 CYS HB3 3.510 . 5.220 4.191 4.023 4.366 . 0 0 "[ . 1 . 2]" 1
258 1 26 PHE HA 1 26 PHE QE 3.595 . 5.390 4.546 4.369 4.653 . 0 0 "[ . 1 . 2]" 1
259 1 8 CYS HA 1 9 VAL H 2.370 . 2.940 2.094 1.950 2.202 . 0 0 "[ . 1 . 2]" 1
260 1 4 TRP HE1 1 5 HIS HD2 3.650 . 5.500 3.824 2.685 4.738 . 0 0 "[ . 1 . 2]" 1
261 1 2 PHE QD 1 3 CYS H 2.925 . 4.050 3.085 2.866 3.240 . 0 0 "[ . 1 . 2]" 1
262 1 21 LEU H 1 22 GLY H 2.590 . 3.380 2.535 2.452 2.688 . 0 0 "[ . 1 . 2]" 1
263 1 2 PHE QE 1 3 CYS H 3.040 . 4.280 4.285 4.119 4.329 0.049 12 0 "[ . 1 . 2]" 1
264 1 21 LEU MD2 1 24 GLN HE22 3.445 . 5.090 3.608 3.454 3.798 . 0 0 "[ . 1 . 2]" 1
265 1 21 LEU HB3 1 22 GLY H 2.780 . 3.760 3.236 3.189 3.303 . 0 0 "[ . 1 . 2]" 1
266 1 13 THR MG 1 26 PHE HZ 3.565 . 5.330 5.298 4.596 5.433 0.103 16 0 "[ . 1 . 2]" 1
267 1 9 VAL MG1 1 17 PHE QE 2.945 . 4.090 3.344 3.059 3.502 . 0 0 "[ . 1 . 2]" 1
268 1 9 VAL MG2 1 17 PHE QE 3.195 . 4.590 3.123 2.865 3.332 . 0 0 "[ . 1 . 2]" 1
269 1 2 PHE QE 1 9 VAL MG1 3.650 . 5.500 5.546 5.475 5.578 0.078 6 0 "[ . 1 . 2]" 1
270 1 4 TRP H 1 8 CYS QB 3.060 . 4.320 3.888 3.658 4.411 0.091 4 0 "[ . 1 . 2]" 1
271 1 23 HIS HB3 1 24 GLN H 3.315 . 4.830 4.254 4.125 4.376 . 0 0 "[ . 1 . 2]" 1
272 1 15 ALA MB 1 24 GLN H 3.650 . 5.500 4.214 4.099 4.351 . 0 0 "[ . 1 . 2]" 1
273 1 21 LEU MD2 1 24 GLN HE21 3.445 . 5.090 2.390 1.989 2.738 . 0 0 "[ . 1 . 2]" 1
274 1 17 PHE H 1 21 LEU HB3 3.225 . 4.650 4.129 3.923 4.400 . 0 0 "[ . 1 . 2]" 1
275 1 17 PHE QE 1 21 LEU MD1 3.650 . 5.500 4.194 3.796 4.363 . 0 0 "[ . 1 . 2]" 1
276 1 2 PHE H 1 9 VAL MG2 2.500 . 3.200 2.380 2.254 2.491 . 0 0 "[ . 1 . 2]" 1
277 1 2 PHE H 1 9 VAL MG1 3.460 . 5.120 4.655 4.457 4.779 . 0 0 "[ . 1 . 2]" 1
278 1 2 PHE H 1 9 VAL HB 3.110 . 4.420 4.436 4.400 4.459 0.039 4 0 "[ . 1 . 2]" 1
279 1 2 PHE H 1 26 PHE QB 2.905 . 4.010 3.505 3.126 3.742 . 0 0 "[ . 1 . 2]" 1
280 1 13 THR H 1 26 PHE QB 3.140 . 4.480 3.395 3.082 3.896 . 0 0 "[ . 1 . 2]" 1
281 1 1 GLY HA3 1 2 PHE H 2.470 . 3.140 2.679 2.567 2.805 . 0 0 "[ . 1 . 2]" 1
282 1 5 HIS HB2 1 7 SER H 3.110 . 4.420 4.327 4.131 4.446 0.026 13 0 "[ . 1 . 2]" 1
283 1 6 HIS HB2 1 7 SER H 3.525 . 5.250 3.828 3.620 4.020 . 0 0 "[ . 1 . 2]" 1
284 1 21 LEU HA 1 24 GLN HE21 3.175 . 4.550 2.982 1.986 4.293 . 0 0 "[ . 1 . 2]" 1
285 1 17 PHE H 1 23 HIS HA 2.960 . 4.120 3.102 2.813 3.323 . 0 0 "[ . 1 . 2]" 1
286 1 16 ASP HA 1 24 GLN H 2.865 . 3.930 3.515 3.297 3.843 . 0 0 "[ . 1 . 2]" 1
287 1 12 GLY H 1 13 THR H 2.470 . 3.140 2.306 2.173 2.534 . 0 0 "[ . 1 . 2]" 1
288 1 3 CYS H 1 4 TRP H 2.980 . 4.160 4.260 4.222 4.288 0.128 18 0 "[ . 1 . 2]" 1
289 1 21 LEU MD1 1 24 GLN HG2 3.650 . 5.500 4.561 4.388 4.858 . 0 0 "[ . 1 . 2]" 1
290 1 21 LEU MD2 1 24 GLN HG2 3.475 . 5.150 3.553 3.179 3.831 . 0 0 "[ . 1 . 2]" 1
291 1 17 PHE H 1 22 GLY HA2 3.310 . 4.820 3.470 3.283 3.826 . 0 0 "[ . 1 . 2]" 1
292 1 17 PHE H 1 22 GLY HA3 3.310 . 4.820 4.479 4.317 4.705 . 0 0 "[ . 1 . 2]" 1
293 1 15 ALA H 1 24 GLN HB2 3.650 . 5.500 3.846 3.597 4.029 . 0 0 "[ . 1 . 2]" 1
294 1 9 VAL H 1 10 PRO HD3 3.550 . 5.300 4.682 4.456 4.863 . 0 0 "[ . 1 . 2]" 1
295 1 4 TRP H 1 7 SER HB3 3.650 . 5.500 5.039 4.070 5.552 0.052 4 0 "[ . 1 . 2]" 1
296 1 4 TRP H 1 7 SER HB2 3.650 . 5.500 4.503 3.959 5.511 0.011 17 0 "[ . 1 . 2]" 1
297 1 11 SER HA 1 28 ASP H 3.645 . 5.490 3.925 3.747 4.140 . 0 0 "[ . 1 . 2]" 1
298 1 9 VAL MG2 1 14 CYS H 3.475 . 5.150 5.241 5.214 5.255 0.105 16 0 "[ . 1 . 2]" 1
299 1 9 VAL MG1 1 14 CYS H 3.650 . 5.500 5.394 5.133 5.541 0.041 19 0 "[ . 1 . 2]" 1
300 1 17 PHE HB3 1 21 LEU H 3.275 . 4.750 4.712 4.532 4.781 0.031 18 0 "[ . 1 . 2]" 1
301 1 24 GLN HG3 1 25 CYS H 3.650 . 5.500 5.166 4.941 5.330 . 0 0 "[ . 1 . 2]" 1
302 1 2 PHE H 1 13 THR MG 3.650 . 5.500 5.556 5.501 5.598 0.098 8 0 "[ . 1 . 2]" 1
303 1 9 VAL MG2 1 13 THR H 3.650 . 5.500 4.772 4.608 5.026 . 0 0 "[ . 1 . 2]" 1
304 1 17 PHE QD 1 21 LEU HB2 3.295 . 4.790 4.046 3.701 4.224 . 0 0 "[ . 1 . 2]" 1
305 1 24 GLN HB2 1 26 PHE QD 3.650 . 5.500 4.515 4.259 4.811 . 0 0 "[ . 1 . 2]" 1
306 1 24 GLN HB3 1 26 PHE QD 3.650 . 5.500 3.814 3.644 4.073 . 0 0 "[ . 1 . 2]" 1
307 1 9 VAL HB 1 26 PHE QD 3.650 . 5.500 3.570 3.259 3.770 . 0 0 "[ . 1 . 2]" 1
308 1 2 PHE QE 1 4 TRP HA 3.555 . 5.310 4.422 4.108 4.687 . 0 0 "[ . 1 . 2]" 1
309 1 21 LEU MD1 1 22 GLY H 3.650 . 5.500 4.187 4.126 4.258 . 0 0 "[ . 1 . 2]" 1
310 1 21 LEU MD2 1 22 GLY H 3.650 . 5.500 4.606 4.562 4.643 . 0 0 "[ . 1 . 2]" 1
311 1 24 GLN HG3 1 26 PHE QE 3.650 . 5.500 3.246 2.937 3.737 . 0 0 "[ . 1 . 2]" 1
312 1 24 GLN HG2 1 26 PHE QE 3.650 . 5.500 4.554 4.314 4.912 . 0 0 "[ . 1 . 2]" 1
313 1 13 THR HA 1 14 CYS HA 3.650 . 5.500 4.473 4.428 4.537 . 0 0 "[ . 1 . 2]" 1
314 1 7 SER HA 1 8 CYS HA 3.585 . 5.370 4.547 4.382 4.618 . 0 0 "[ . 1 . 2]" 1
315 1 18 PRO HA 1 19 TRP HB2 3.515 . 5.230 4.477 4.291 4.585 . 0 0 "[ . 1 . 2]" 1
316 1 18 PRO HA 1 19 TRP HB3 3.515 . 5.230 4.891 4.796 5.042 . 0 0 "[ . 1 . 2]" 1
317 1 1 GLY HA3 1 11 SER HA 2.970 . 4.140 3.450 3.268 3.679 . 0 0 "[ . 1 . 2]" 1
318 1 4 TRP HD1 1 5 HIS H 3.530 . 5.260 3.029 2.817 3.218 . 0 0 "[ . 1 . 2]" 1
319 1 4 TRP HZ2 1 5 HIS H 3.515 . 5.230 5.360 5.303 5.421 0.191 15 0 "[ . 1 . 2]" 1
320 1 23 HIS HD2 1 24 GLN HA 3.650 . 5.500 4.092 3.597 4.663 . 0 0 "[ . 1 . 2]" 1
321 1 25 CYS HA 1 26 PHE H 2.400 . 3.000 2.266 2.184 2.364 . 0 0 "[ . 1 . 2]" 1
322 1 14 CYS H 1 15 ALA H 3.385 . 4.970 4.067 4.027 4.147 . 0 0 "[ . 1 . 2]" 1
323 1 16 ASP H 1 17 PHE QE 3.470 . 5.140 4.958 4.545 5.165 0.025 2 0 "[ . 1 . 2]" 1
324 1 17 PHE H 1 22 GLY H 3.650 . 5.500 3.713 3.540 3.917 . 0 0 "[ . 1 . 2]" 1
325 1 15 ALA MB 1 26 PHE QE 3.075 . 4.350 2.885 2.140 3.206 . 0 0 "[ . 1 . 2]" 1
326 1 3 CYS H 1 9 VAL MG2 3.650 . 5.500 4.706 4.634 4.766 . 0 0 "[ . 1 . 2]" 1
327 1 4 TRP HE3 1 9 VAL MG2 3.650 . 5.500 4.297 4.172 4.462 . 0 0 "[ . 1 . 2]" 1
328 1 4 TRP HZ3 1 9 VAL MG1 3.045 . 4.290 4.162 3.841 4.339 0.049 13 0 "[ . 1 . 2]" 1
329 1 4 TRP HZ3 1 9 VAL MG2 3.650 . 5.500 5.582 5.555 5.631 0.131 5 0 "[ . 1 . 2]" 1
330 1 1 GLY QA 1 9 VAL MG2 3.035 . 4.270 3.203 2.920 3.441 . 0 0 "[ . 1 . 2]" 1
331 1 1 GLY QA 1 11 SER H 3.075 . 4.350 3.268 2.946 3.640 . 0 0 "[ . 1 . 2]" 1
332 1 1 GLY QA 1 11 SER HA 2.655 . 3.510 2.613 2.465 2.785 . 0 0 "[ . 1 . 2]" 1
333 1 1 GLY QA 1 26 PHE QB 2.545 . 3.290 2.257 2.138 2.387 . 0 0 "[ . 1 . 2]" 1
334 1 1 GLY QA 1 28 ASP H 3.070 . 4.340 3.964 3.886 4.021 . 0 0 "[ . 1 . 2]" 1
335 1 2 PHE H 1 2 PHE QB 2.575 . 3.350 2.709 2.628 2.768 . 0 0 "[ . 1 . 2]" 1
336 1 2 PHE QB 1 3 CYS H 2.880 . 3.960 3.725 3.634 3.793 . 0 0 "[ . 1 . 2]" 1
337 1 2 PHE QB 1 9 VAL H 3.570 . 5.340 3.891 3.643 4.169 . 0 0 "[ . 1 . 2]" 1
338 1 2 PHE QB 1 9 VAL MG2 2.590 . 3.380 2.184 1.965 2.476 . 0 0 "[ . 1 . 2]" 1
339 1 2 PHE QB 1 26 PHE QD 2.635 . 3.470 2.550 2.190 2.740 . 0 0 "[ . 1 . 2]" 1
340 1 2 PHE QB 1 26 PHE QE 3.530 . 5.260 2.983 2.843 3.244 . 0 0 "[ . 1 . 2]" 1
341 1 2 PHE QD 1 4 TRP QB 3.170 . 4.540 2.925 2.698 3.127 . 0 0 "[ . 1 . 2]" 1
342 1 2 PHE QE 1 4 TRP QB 2.745 . 3.690 2.247 2.003 2.547 . 0 0 "[ . 1 . 2]" 1
343 1 4 TRP QB 1 4 TRP HD1 2.495 . 3.190 2.665 2.609 2.718 . 0 0 "[ . 1 . 2]" 1
344 1 4 TRP QB 1 5 HIS H 3.095 . 4.390 3.491 3.440 3.535 . 0 0 "[ . 1 . 2]" 1
345 1 6 HIS H 1 6 HIS QB 2.650 . 3.500 3.379 3.275 3.439 . 0 0 "[ . 1 . 2]" 1
346 1 6 HIS QB 1 7 SER H 3.130 . 4.460 3.581 3.414 3.710 . 0 0 "[ . 1 . 2]" 1
347 1 7 SER H 1 7 SER QB 2.450 . 3.100 2.547 2.408 3.023 . 0 0 "[ . 1 . 2]" 1
348 1 10 PRO QB 1 11 SER H 2.515 . 3.230 2.561 2.428 2.796 . 0 0 "[ . 1 . 2]" 1
349 1 11 SER H 1 11 SER QB 2.620 . 3.440 2.584 2.223 2.667 . 0 0 "[ . 1 . 2]" 1
350 1 11 SER QB 1 12 GLY H 2.695 . 3.590 3.178 2.986 3.583 . 0 0 "[ . 1 . 2]" 1
351 1 11 SER QB 1 27 PRO HA 3.570 . 5.340 3.567 3.214 4.384 . 0 0 "[ . 1 . 2]" 1
352 1 11 SER QB 1 27 PRO QB 3.490 . 5.180 4.528 4.370 5.102 . 0 0 "[ . 1 . 2]" 1
353 1 11 SER QB 1 28 ASP H 2.780 . 3.760 3.829 3.811 3.855 0.095 5 0 "[ . 1 . 2]" 1
354 1 11 SER QB 1 28 ASP HA 2.790 . 3.780 2.563 2.131 3.068 . 0 0 "[ . 1 . 2]" 1
355 1 12 GLY QA 1 13 THR H 2.455 . 3.110 2.876 2.829 2.909 . 0 0 "[ . 1 . 2]" 1
356 1 14 CYS HA 1 25 CYS QB 3.100 . 4.400 3.935 3.804 4.071 . 0 0 "[ . 1 . 2]" 1
357 1 16 ASP H 1 16 ASP QB 2.320 . 2.840 2.365 2.260 2.705 . 0 0 "[ . 1 . 2]" 1
358 1 16 ASP HA 1 23 HIS QB 2.995 . 4.190 3.381 3.024 4.030 . 0 0 "[ . 1 . 2]" 1
359 1 17 PHE H 1 22 GLY QA 2.910 . 4.020 3.358 3.187 3.668 . 0 0 "[ . 1 . 2]" 1
360 1 17 PHE QD 1 24 GLN QG 2.745 . 3.690 3.160 2.955 3.286 . 0 0 "[ . 1 . 2]" 1
361 1 17 PHE QD 1 24 GLN QE 3.570 . 5.340 5.276 4.621 5.396 0.056 15 0 "[ . 1 . 2]" 1
362 1 17 PHE QE 1 24 GLN QG 3.205 . 4.610 4.412 4.132 4.665 0.055 19 0 "[ . 1 . 2]" 1
363 1 18 PRO HA 1 19 TRP QB 3.080 . 4.360 4.142 4.042 4.191 . 0 0 "[ . 1 . 2]" 1
364 1 18 PRO QB 1 19 TRP H 2.610 . 3.420 2.747 2.665 2.832 . 0 0 "[ . 1 . 2]" 1
365 1 18 PRO QG 1 19 TRP H 3.415 . 5.030 4.469 4.348 4.529 . 0 0 "[ . 1 . 2]" 1
366 1 19 TRP QB 1 19 TRP HD1 2.535 . 3.270 2.609 2.583 2.632 . 0 0 "[ . 1 . 2]" 1
367 1 19 TRP QB 1 19 TRP HE3 2.615 . 3.430 2.481 2.401 2.513 . 0 0 "[ . 1 . 2]" 1
368 1 19 TRP HD1 1 20 PRO QB 3.570 . 5.340 4.420 4.098 4.991 . 0 0 "[ . 1 . 2]" 1
369 1 19 TRP HE3 1 20 PRO QB 3.570 . 5.340 3.758 3.197 4.031 . 0 0 "[ . 1 . 2]" 1
370 1 19 TRP HE1 1 20 PRO QB 3.285 . 4.770 3.882 3.548 4.528 . 0 0 "[ . 1 . 2]" 1
371 1 19 TRP HZ2 1 20 PRO QB 3.570 . 5.340 3.690 3.554 3.989 . 0 0 "[ . 1 . 2]" 1
372 1 21 LEU HA 1 24 GLN QE 2.850 . 3.900 2.836 1.971 3.855 . 0 0 "[ . 1 . 2]" 1
373 1 21 LEU HB3 1 24 GLN QE 3.235 . 4.670 3.547 3.150 3.962 . 0 0 "[ . 1 . 2]" 1
374 1 21 LEU MD1 1 24 GLN QG 3.230 . 4.660 3.578 3.326 3.867 . 0 0 "[ . 1 . 2]" 1
375 1 21 LEU MD1 1 24 GLN QE 3.115 . 4.430 4.459 4.310 4.507 0.077 5 0 "[ . 1 . 2]" 1
376 1 21 LEU MD2 1 24 GLN QG 3.140 . 4.480 2.311 2.060 2.613 . 0 0 "[ . 1 . 2]" 1
377 1 21 LEU MD2 1 24 GLN QE 3.025 . 4.250 2.353 1.978 2.650 . 0 0 "[ . 1 . 2]" 1
378 1 22 GLY QA 1 23 HIS H 2.275 . 2.750 2.195 2.146 2.233 . 0 0 "[ . 1 . 2]" 1
379 1 23 HIS H 1 23 HIS QB 2.465 . 3.130 2.353 2.254 2.424 . 0 0 "[ . 1 . 2]" 1
380 1 23 HIS QB 1 23 HIS HD2 2.530 . 3.260 2.723 2.667 2.790 . 0 0 "[ . 1 . 2]" 1
381 1 23 HIS QB 1 24 GLN H 2.885 . 3.970 3.845 3.753 3.934 . 0 0 "[ . 1 . 2]" 1
382 1 24 GLN H 1 24 GLN QG 2.850 . 3.900 2.921 2.746 3.176 . 0 0 "[ . 1 . 2]" 1
383 1 24 GLN HA 1 24 GLN QE 3.200 . 4.600 4.033 3.694 4.241 . 0 0 "[ . 1 . 2]" 1
384 1 24 GLN HB3 1 24 GLN QE 3.225 . 4.650 3.314 2.695 3.757 . 0 0 "[ . 1 . 2]" 1
385 1 24 GLN QE 1 24 GLN QG 2.325 . 2.850 2.105 2.052 2.160 . 0 0 "[ . 1 . 2]" 1
386 1 24 GLN QG 1 25 CYS H 3.325 . 4.850 4.466 4.373 4.552 . 0 0 "[ . 1 . 2]" 1
387 1 25 CYS H 1 25 CYS QB 2.480 . 3.160 2.459 2.394 2.530 . 0 0 "[ . 1 . 2]" 1
388 1 25 CYS QB 1 26 PHE H 2.745 . 3.690 2.839 2.723 2.986 . 0 0 "[ . 1 . 2]" 1
389 1 26 PHE H 1 27 PRO QD 3.445 . 5.090 3.734 3.486 3.898 . 0 0 "[ . 1 . 2]" 1
390 1 26 PHE QB 1 27 PRO QD 3.015 . 4.230 3.497 3.359 3.598 . 0 0 "[ . 1 . 2]" 1
391 1 26 PHE QD 1 27 PRO QD 2.915 . 4.030 3.825 3.515 3.994 . 0 0 "[ . 1 . 2]" 1
392 1 27 PRO QB 1 28 ASP H 2.805 . 3.810 3.027 2.755 3.467 . 0 0 "[ . 1 . 2]" 1
393 1 27 PRO QG 1 28 ASP H 2.930 . 4.060 3.852 2.929 3.992 . 0 0 "[ . 1 . 2]" 1
394 1 27 PRO QD 1 28 ASP H 3.335 . 4.870 2.561 2.349 2.698 . 0 0 "[ . 1 . 2]" 1
395 1 28 ASP H 1 28 ASP QB 2.510 . 3.220 2.794 2.405 3.061 . 0 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 25
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 12.288
_Distance_constraint_stats_list.Viol_max 0.062
_Distance_constraint_stats_list.Viol_rms 0.0065
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0246
_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 GLY 0.008 0.005 3 0 "[ . 1 . 2]"
1 2 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.224 0.049 4 0 "[ . 1 . 2]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 0.224 0.049 4 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PRO 0.383 0.062 17 0 "[ . 1 . 2]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLY 0.383 0.062 17 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 PHE 0.008 0.005 3 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 1 GLY N 1 26 PHE O 0.000 . 3.300 3.269 3.212 3.305 0.005 3 0 "[ . 1 . 2]" 2
2 1 2 PHE H 1 9 VAL O 0.000 . 2.300 1.898 1.755 2.060 . 0 0 "[ . 1 . 2]" 2
3 1 2 PHE N 1 9 VAL O 0.000 . 3.300 2.846 2.721 2.997 . 0 0 "[ . 1 . 2]" 2
4 1 4 TRP H 1 7 SER O 0.000 . 2.300 2.055 1.748 2.284 . 0 0 "[ . 1 . 2]" 2
5 1 4 TRP N 1 7 SER O 0.000 . 3.300 2.866 2.687 2.971 . 0 0 "[ . 1 . 2]" 2
6 1 4 TRP O 1 7 SER H 0.000 . 2.300 1.946 1.864 2.073 . 0 0 "[ . 1 . 2]" 2
7 1 4 TRP O 1 7 SER N 0.000 . 3.300 2.837 2.776 2.909 . 0 0 "[ . 1 . 2]" 2
8 1 2 PHE O 1 9 VAL H 0.000 . 2.300 1.748 1.716 1.781 . 0 0 "[ . 1 . 2]" 2
9 1 2 PHE O 1 9 VAL N 0.000 . 3.300 2.718 2.684 2.746 . 0 0 "[ . 1 . 2]" 2
10 1 12 GLY H 1 26 PHE O 0.000 . 2.300 1.809 1.702 1.992 . 0 0 "[ . 1 . 2]" 2
11 1 12 GLY N 1 26 PHE O 0.000 . 3.300 2.766 2.680 2.925 . 0 0 "[ . 1 . 2]" 2
12 1 10 PRO O 1 13 THR H 0.000 . 2.300 2.271 2.149 2.349 0.049 4 0 "[ . 1 . 2]" 2
13 1 10 PRO O 1 13 THR N 0.000 . 3.300 3.154 3.061 3.240 . 0 0 "[ . 1 . 2]" 2
14 1 15 ALA H 1 24 GLN O 0.000 . 2.300 1.996 1.887 2.051 . 0 0 "[ . 1 . 2]" 2
15 1 15 ALA N 1 24 GLN O 0.000 . 3.300 2.905 2.807 2.959 . 0 0 "[ . 1 . 2]" 2
16 1 17 PHE H 1 22 GLY O 0.000 . 2.300 1.744 1.699 1.819 . 0 0 "[ . 1 . 2]" 2
17 1 17 PHE N 1 22 GLY O 0.000 . 3.300 2.714 2.679 2.781 . 0 0 "[ . 1 . 2]" 2
18 1 18 PRO O 1 21 LEU H 0.000 . 2.300 1.913 1.842 2.039 . 0 0 "[ . 1 . 2]" 2
19 1 18 PRO O 1 21 LEU N 0.000 . 3.300 2.774 2.739 2.815 . 0 0 "[ . 1 . 2]" 2
20 1 18 PRO O 1 22 GLY H 0.000 . 2.300 2.285 2.109 2.362 0.062 17 0 "[ . 1 . 2]" 2
21 1 18 PRO O 1 22 GLY N 0.000 . 3.300 3.225 3.057 3.298 . 0 0 "[ . 1 . 2]" 2
22 1 15 ALA O 1 24 GLN H 0.000 . 2.300 1.954 1.845 2.179 . 0 0 "[ . 1 . 2]" 2
23 1 15 ALA O 1 24 GLN N 0.000 . 3.300 2.882 2.779 3.074 . 0 0 "[ . 1 . 2]" 2
24 1 13 THR O 1 26 PHE H 0.000 . 2.300 1.887 1.779 2.064 . 0 0 "[ . 1 . 2]" 2
25 1 13 THR O 1 26 PHE N 0.000 . 3.300 2.797 2.721 2.909 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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