NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383484 |
1k0t   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k0t
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 92
_Distance_constraint_stats_list.Viol_count 259
_Distance_constraint_stats_list.Viol_total 417.876
_Distance_constraint_stats_list.Viol_max 0.661
_Distance_constraint_stats_list.Viol_rms 0.0242
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0538
_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 4 VAL 0.024 0.024 9 0 "[ . 1 . 2 . 3]"
1 8 ASP 0.803 0.122 18 0 "[ . 1 . 2 . 3]"
1 9 THR 0.009 0.009 13 0 "[ . 1 . 2 . 3]"
1 10 CYS 3.548 0.161 15 0 "[ . 1 . 2 . 3]"
1 11 ILE 0.113 0.047 16 0 "[ . 1 . 2 . 3]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 15 GLN 1.979 0.114 19 0 "[ . 1 . 2 . 3]"
1 16 CYS 6.144 0.661 10 1 "[ . + . 2 . 3]"
1 17 VAL 1.443 0.661 10 1 "[ . + . 2 . 3]"
1 18 ARG 1.766 0.191 20 0 "[ . 1 . 2 . 3]"
1 19 ALA 0.092 0.040 27 0 "[ . 1 . 2 . 3]"
1 20 CYS 0.462 0.067 10 0 "[ . 1 . 2 . 3]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 23 ASP 0.052 0.034 23 0 "[ . 1 . 2 . 3]"
1 24 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 30 TRP 2.587 0.161 15 0 "[ . 1 . 2 . 3]"
1 38 ILE 0.036 0.018 15 0 "[ . 1 . 2 . 3]"
1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 44 THR 0.968 0.134 23 0 "[ . 1 . 2 . 3]"
1 46 ASP 1.897 0.200 16 0 "[ . 1 . 2 . 3]"
1 47 CYS 2.865 0.200 16 0 "[ . 1 . 2 . 3]"
1 53 CYS 1.479 0.115 29 0 "[ . 1 . 2 . 3]"
1 55 THR 0.583 0.075 28 0 "[ . 1 . 2 . 3]"
1 56 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 57 CYS 0.887 0.114 19 0 "[ . 1 . 2 . 3]"
1 58 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 60 ASP 0.122 0.037 21 0 "[ . 1 . 2 . 3]"
1 61 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 62 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 68 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 11 ILE QG 1 13 CYS HA . . 5.250 4.592 4.419 4.713 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 11 ILE MD 1 13 CYS HA . . 4.750 3.585 2.955 3.866 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 12 GLY HA2 1 13 CYS HA . . 5.250 4.532 4.422 4.942 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 12 GLY HA3 1 13 CYS HA . . 5.250 4.509 4.376 4.549 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 13 CYS HA 1 13 CYS HB3 . . 3.000 2.767 2.624 2.906 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 13 CYS HA 1 14 THR MG . . 5.750 3.497 2.933 4.339 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 11 ILE MD 1 13 CYS HB2 . . 4.250 3.186 2.745 3.434 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 11 ILE MD 1 13 CYS HB3 . . 4.750 2.137 1.740 2.643 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 25 LEU MD1 1 53 CYS HB2 . . 4.750 3.028 2.036 3.821 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 25 LEU MD2 1 53 CYS HB2 . . 4.750 3.569 2.874 3.869 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 16 CYS HA 1 53 CYS HB2 . . 4.750 4.070 3.363 4.799 0.049 11 0 "[ . 1 . 2 . 3]" 1
12 1 16 CYS HB2 1 53 CYS HB2 . . 4.250 3.937 3.164 4.276 0.026 1 0 "[ . 1 . 2 . 3]" 1
13 1 53 CYS HB2 1 68 LEU MD2 . . 5.750 4.614 4.268 4.860 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 53 CYS HB2 1 55 THR H . . 5.250 3.589 2.507 4.660 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 53 CYS HB2 1 55 THR MG . . 5.750 4.203 2.887 4.734 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 16 CYS HB2 1 53 CYS HA . . 4.750 4.791 4.705 4.865 0.115 29 0 "[ . 1 . 2 . 3]" 1
17 1 16 CYS HA 1 53 CYS HA . . 4.750 3.696 3.176 4.514 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 19 ALA MB 1 53 CYS HA . . 5.550 2.505 1.949 3.901 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 4 VAL MG2 1 53 CYS HB2 . . 5.750 3.497 1.971 4.662 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 4 VAL MG1 1 53 CYS HB2 . . 5.750 3.716 2.329 4.658 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 4 VAL HB 1 53 CYS HB2 . . 5.750 4.793 3.665 5.774 0.024 9 0 "[ . 1 . 2 . 3]" 1
22 1 19 ALA MB 1 53 CYS HB2 . . 5.750 4.400 3.678 4.689 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 16 CYS HB2 1 25 LEU MD1 . . 5.250 3.640 2.751 4.209 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 16 CYS HB2 1 25 LEU MD2 . . 5.250 2.513 1.938 4.014 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 16 CYS HB2 1 55 THR MG . . 5.750 3.466 2.554 4.867 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 16 CYS HB2 1 55 THR HB . . 5.750 5.378 3.640 5.825 0.075 28 0 "[ . 1 . 2 . 3]" 1
27 1 16 CYS HB2 1 56 ALA MB . . 6.000 3.989 2.316 4.850 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 16 CYS HA 1 16 CYS HB2 . . 3.000 2.296 2.251 2.396 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 16 CYS HB2 1 17 VAL H . . 4.750 4.329 4.024 4.657 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 16 CYS HA 1 17 VAL H . . 3.750 3.433 3.057 3.633 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 16 CYS HA 1 17 VAL MG2 . . 4.750 4.473 4.154 4.923 0.173 10 0 "[ . 1 . 2 . 3]" 1
32 1 16 CYS HA 1 18 ARG H . . 5.000 3.571 3.353 4.005 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 16 CYS HA 1 25 LEU MD1 . . 5.250 3.674 3.101 4.251 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 16 CYS HA 1 25 LEU MD2 . . 4.750 3.572 2.941 4.092 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 15 GLN HE21 1 16 CYS HB2 . . 5.500 4.866 4.554 5.020 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 15 GLN HE22 1 16 CYS HB2 . . 6.500 6.524 6.273 6.600 0.100 18 0 "[ . 1 . 2 . 3]" 1
37 1 16 CYS HB2 1 17 VAL MG2 . . 4.750 4.308 4.089 5.411 0.661 10 1 "[ . + . 2 . 3]" 1
38 1 16 CYS HB2 1 18 ARG H . . 5.500 5.332 5.195 5.509 0.009 26 0 "[ . 1 . 2 . 3]" 1
39 1 16 CYS HB3 1 18 ARG H . . 5.500 5.313 4.966 5.691 0.191 20 0 "[ . 1 . 2 . 3]" 1
40 1 16 CYS HA 1 16 CYS HB3 . . 3.000 2.644 2.500 2.722 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 44 THR MG 1 47 CYS HB2 . . 4.750 3.432 2.852 3.873 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 24 VAL QG 1 47 CYS HB2 . . 4.750 1.923 1.696 2.756 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 44 THR HA 1 47 CYS HB2 . . 4.750 4.486 4.005 4.787 0.037 5 0 "[ . 1 . 2 . 3]" 1
44 1 46 ASP HA 1 47 CYS HB2 . . 5.250 5.114 4.968 5.450 0.200 16 0 "[ . 1 . 2 . 3]" 1
45 1 46 ASP H 1 47 CYS HB2 . . 4.750 4.713 4.399 4.850 0.100 3 0 "[ . 1 . 2 . 3]" 1
46 1 46 ASP HB2 1 47 CYS HB2 . . 5.250 5.006 4.609 5.329 0.079 30 0 "[ . 1 . 2 . 3]" 1
47 1 46 ASP HB3 1 47 CYS HB2 . . 5.250 4.193 3.476 4.987 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 46 ASP HB2 1 47 CYS HB3 . . 5.250 5.264 5.086 5.367 0.117 28 0 "[ . 1 . 2 . 3]" 1
49 1 46 ASP HB3 1 47 CYS HB3 . . 5.250 4.735 4.019 5.267 0.017 30 0 "[ . 1 . 2 . 3]" 1
50 1 44 THR HA 1 47 CYS HB3 . . 4.250 3.854 2.647 4.384 0.134 23 0 "[ . 1 . 2 . 3]" 1
51 1 22 LEU QD 1 47 CYS HB3 . . 6.250 4.410 3.593 4.782 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 10 CYS HB2 1 38 ILE MD . . 4.750 2.565 2.167 3.023 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 10 CYS HB2 1 38 ILE MG . . 5.750 4.096 3.563 4.462 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 10 CYS HB2 1 38 ILE QG . . 4.750 1.886 1.784 1.940 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 10 CYS HB2 1 38 ILE HB . . 4.750 4.637 4.470 4.768 0.018 15 0 "[ . 1 . 2 . 3]" 1
56 1 10 CYS HB2 1 38 ILE HA . . 5.750 3.853 3.619 4.313 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 10 CYS HB2 1 39 ALA MB . . 5.750 3.926 3.563 4.585 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 10 CYS HB2 1 30 TRP HE1 . . 6.350 6.436 6.386 6.511 0.161 15 0 "[ . 1 . 2 . 3]" 1
59 1 10 CYS H 1 10 CYS HB2 . . 3.500 3.259 3.074 3.366 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 8 ASP HA 1 10 CYS HB2 . . 4.750 4.666 4.146 4.800 0.050 14 0 "[ . 1 . 2 . 3]" 1
61 1 9 THR HA 1 10 CYS HB2 . . 5.250 4.608 4.508 4.712 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 9 THR MG 1 10 CYS HB2 . . 5.250 4.191 3.998 4.321 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 10 CYS H 1 10 CYS HB3 . . 3.500 3.133 2.974 3.238 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 8 ASP HA 1 10 CYS HB3 . . 5.250 5.232 5.009 5.372 0.122 18 0 "[ . 1 . 2 . 3]" 1
65 1 9 THR HA 1 10 CYS HB3 . . 5.250 5.077 4.951 5.259 0.009 13 0 "[ . 1 . 2 . 3]" 1
66 1 10 CYS HB3 1 38 ILE MD . . 4.250 1.970 1.783 2.464 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 10 CYS HB3 1 38 ILE MG . . 5.750 4.636 4.359 4.898 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 10 CYS HB3 1 38 ILE QG . . 4.250 2.179 1.938 2.573 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 10 CYS HB3 1 38 ILE HB . . 5.250 4.361 4.140 4.549 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 10 CYS HB3 1 11 ILE H . . 4.750 3.905 3.323 4.301 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 10 CYS HB3 1 11 ILE HA . . 4.750 4.623 4.277 4.797 0.047 16 0 "[ . 1 . 2 . 3]" 1
72 1 15 GLN HE22 1 57 CYS HB3 . . 5.500 5.425 4.874 5.614 0.114 19 0 "[ . 1 . 2 . 3]" 1
73 1 15 GLN HE21 1 57 CYS HB3 . . 5.500 5.205 4.860 5.541 0.041 29 0 "[ . 1 . 2 . 3]" 1
74 1 57 CYS HB3 1 62 LEU QD . . 5.000 2.941 1.942 3.823 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 57 CYS HB3 1 62 LEU QB . . 5.750 4.439 2.509 5.068 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 57 CYS HB3 1 58 PRO QD . . 5.250 2.641 1.927 4.283 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 57 CYS HB3 1 60 ASP HB2 . . 5.250 4.530 2.249 5.287 0.037 21 0 "[ . 1 . 2 . 3]" 1
78 1 57 CYS HB3 1 60 ASP HB3 . . 5.750 4.891 2.834 5.766 0.016 14 0 "[ . 1 . 2 . 3]" 1
79 1 57 CYS HB3 1 61 PHE HB2 . . 5.250 3.823 3.377 4.444 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 57 CYS HB3 1 61 PHE QD . . 5.750 4.613 3.833 5.464 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 57 CYS HB3 1 61 PHE H . . 5.750 3.912 2.873 4.565 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 9 THR MG 1 57 CYS HB2 . . 5.750 2.571 1.976 4.073 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 9 THR HB 1 57 CYS HB2 . . 5.750 4.607 3.901 5.604 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 15 GLN QG 1 57 CYS HB2 . . 6.250 5.595 5.355 5.724 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 56 ALA MB 1 57 CYS HB3 . . 5.750 4.496 4.005 4.861 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 56 ALA MB 1 57 CYS HB2 . . 5.750 3.579 3.192 4.229 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 20 CYS HB3 1 23 ASP HA . . 5.250 3.683 2.505 4.895 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 20 CYS HB3 1 23 ASP H . . 5.250 4.172 3.140 5.284 0.034 23 0 "[ . 1 . 2 . 3]" 1
89 1 17 VAL HA 1 20 CYS HB3 . . 4.750 4.484 3.669 4.792 0.042 14 0 "[ . 1 . 2 . 3]" 1
90 1 18 ARG H 1 20 CYS HB3 . . 5.250 4.998 4.249 5.317 0.067 10 0 "[ . 1 . 2 . 3]" 1
91 1 19 ALA H 1 20 CYS HB3 . . 5.250 5.165 4.891 5.290 0.040 27 0 "[ . 1 . 2 . 3]" 1
92 1 20 CYS HB2 1 25 LEU QD . . 5.250 2.088 1.803 2.468 . 0 0 "[ . 1 . 2 . 3]" 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 9
_Distance_constraint_stats_list.Viol_count 244
_Distance_constraint_stats_list.Viol_total 3809.030
_Distance_constraint_stats_list.Viol_max 1.050
_Distance_constraint_stats_list.Viol_rms 0.2966
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4703
_Distance_constraint_stats_list.Viol_average_violations_only 0.5204
_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 13 CYS 20.770 0.976 23 23 "[ ** ****-*** **** ** +*** ***]"
1 16 CYS 42.595 1.009 18 30 [********-********+************]
1 20 CYS 42.195 0.910 6 28 "[*****+*********** **********-3]"
1 47 CYS 47.008 1.050 30 29 "[************************* **-+]"
1 50 CYS 33.477 1.050 30 23 "[-********1******** 2* * ** *+]"
1 53 CYS 40.579 1.001 3 25 "[* +************ * ** *-******3]"
1 57 CYS 27.311 1.009 18 30 [*****************+******-*****]
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 13 CYS SG 1 16 CYS SG . . 5.800 6.401 5.800 6.776 0.976 23 23 "[ ** ****-*** **** ** +*** ***]" 2
2 1 13 CYS SG 1 57 CYS SG . . 5.800 5.888 5.782 6.410 0.610 26 2 "[ . 1 . 2 -+ 3]" 2
3 1 16 CYS SG 1 57 CYS SG . . 5.800 6.619 6.368 6.809 1.009 18 30 [*****************+******-*****] 2
4 1 20 CYS SG 1 47 CYS SG . . 5.800 6.415 5.790 6.710 0.910 6 23 "[*****+* *****.** ******* *-3]" 2
5 1 20 CYS SG 1 50 CYS SG . . 5.800 6.061 5.793 6.473 0.673 5 7 "[ * -+* * 1* . 2 * . 3]" 2
6 1 20 CYS SG 1 53 CYS SG . . 5.800 6.330 5.846 6.683 0.883 29 18 "[* *.** *1***** * * *- *** +3]" 2
7 1 47 CYS SG 1 50 CYS SG . . 5.800 6.291 5.794 6.850 1.050 30 16 "[- * ***1 ******* 2* * *+]" 2
8 1 47 CYS SG 1 53 CYS SG . . 5.800 6.260 5.793 6.719 0.919 28 14 "[* * - ** * *. ** * *. *+*3]" 2
9 1 50 CYS SG 1 53 CYS SG . . 5.800 6.162 5.784 6.801 1.001 3 8 "[ + ** -*1* * 2 .* 3]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 883
_Distance_constraint_stats_list.Viol_count 2183
_Distance_constraint_stats_list.Viol_total 3721.690
_Distance_constraint_stats_list.Viol_max 0.360
_Distance_constraint_stats_list.Viol_rms 0.0234
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0047
_Distance_constraint_stats_list.Viol_average_violations_only 0.0568
_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 3 SER 2.944 0.213 9 0 "[ . 1 . 2 . 3]"
1 4 VAL 1.009 0.213 9 0 "[ . 1 . 2 . 3]"
1 5 LYS 3.711 0.360 4 0 "[ . 1 . 2 . 3]"
1 6 ILE 1.324 0.163 15 0 "[ . 1 . 2 . 3]"
1 7 TYR 0.916 0.133 17 0 "[ . 1 . 2 . 3]"
1 8 ASP 8.303 0.156 27 0 "[ . 1 . 2 . 3]"
1 9 THR 3.151 0.138 13 0 "[ . 1 . 2 . 3]"
1 10 CYS 1.586 0.138 13 0 "[ . 1 . 2 . 3]"
1 11 ILE 0.214 0.031 24 0 "[ . 1 . 2 . 3]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 15 GLN 0.054 0.026 18 0 "[ . 1 . 2 . 3]"
1 17 VAL 0.972 0.079 14 0 "[ . 1 . 2 . 3]"
1 18 ARG 2.555 0.199 25 0 "[ . 1 . 2 . 3]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 LEU 0.210 0.070 5 0 "[ . 1 . 2 . 3]"
1 26 GLU 3.809 0.116 24 0 "[ . 1 . 2 . 3]"
1 27 MET 3.680 0.210 24 0 "[ . 1 . 2 . 3]"
1 28 VAL 6.043 0.210 24 0 "[ . 1 . 2 . 3]"
1 29 PRO 18.696 0.339 6 0 "[ . 1 . 2 . 3]"
1 30 TRP 11.410 0.156 27 0 "[ . 1 . 2 . 3]"
1 31 ASP 12.576 0.252 24 0 "[ . 1 . 2 . 3]"
1 32 GLY 4.455 0.179 20 0 "[ . 1 . 2 . 3]"
1 33 CYS 12.935 0.252 24 0 "[ . 1 . 2 . 3]"
1 34 LYS 3.618 0.127 19 0 "[ . 1 . 2 . 3]"
1 35 ALA 1.131 0.077 18 0 "[ . 1 . 2 . 3]"
1 36 GLY 6.581 0.182 23 0 "[ . 1 . 2 . 3]"
1 37 GLN 8.230 0.137 13 0 "[ . 1 . 2 . 3]"
1 38 ILE 4.813 0.137 13 0 "[ . 1 . 2 . 3]"
1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 40 SER 0.727 0.057 7 0 "[ . 1 . 2 . 3]"
1 41 SER 2.694 0.197 17 0 "[ . 1 . 2 . 3]"
1 42 PRO 3.435 0.149 26 0 "[ . 1 . 2 . 3]"
1 43 ARG 10.662 0.272 26 0 "[ . 1 . 2 . 3]"
1 44 THR 3.453 0.272 26 0 "[ . 1 . 2 . 3]"
1 45 GLU 8.122 0.215 18 0 "[ . 1 . 2 . 3]"
1 46 ASP 0.344 0.103 30 0 "[ . 1 . 2 . 3]"
1 54 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 55 THR 0.610 0.132 13 0 "[ . 1 . 2 . 3]"
1 56 ALA 0.047 0.017 3 0 "[ . 1 . 2 . 3]"
1 59 THR 2.882 0.238 11 0 "[ . 1 . 2 . 3]"
1 60 ASP 4.111 0.238 11 0 "[ . 1 . 2 . 3]"
1 61 PHE 3.985 0.203 7 0 "[ . 1 . 2 . 3]"
1 62 LEU 0.193 0.092 24 0 "[ . 1 . 2 . 3]"
1 63 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 64 ILE 0.272 0.039 3 0 "[ . 1 . 2 . 3]"
1 65 ARG 1.141 0.130 16 0 "[ . 1 . 2 . 3]"
1 66 VAL 0.095 0.046 25 0 "[ . 1 . 2 . 3]"
1 67 TYR 1.874 0.239 27 0 "[ . 1 . 2 . 3]"
1 68 LEU 0.892 0.239 27 0 "[ . 1 . 2 . 3]"
1 69 GLY 0.438 0.235 27 0 "[ . 1 . 2 . 3]"
1 70 ALA 1.798 0.235 27 0 "[ . 1 . 2 . 3]"
1 71 GLU 3.806 0.328 9 0 "[ . 1 . 2 . 3]"
1 72 THR 1.092 0.071 22 0 "[ . 1 . 2 . 3]"
1 73 THR 1.557 0.174 7 0 "[ . 1 . 2 . 3]"
1 74 ARG 1.847 0.113 19 0 "[ . 1 . 2 . 3]"
1 75 SER 2.579 0.158 21 0 "[ . 1 . 2 . 3]"
1 76 MET 5.554 0.208 21 0 "[ . 1 . 2 . 3]"
1 77 GLY 0.800 0.059 29 0 "[ . 1 . 2 . 3]"
1 78 LEU 2.235 0.152 5 0 "[ . 1 . 2 . 3]"
1 79 ALA 0.894 0.220 29 0 "[ . 1 . 2 . 3]"
1 80 TYR 2.394 0.220 29 0 "[ . 1 . 2 . 3]"
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 3 SER H 1 3 SER HB2 . . 3.900 3.583 2.130 4.067 0.167 10 0 "[ . 1 . 2 . 3]" 3
2 1 3 SER H 1 3 SER HB3 . . 3.600 3.085 2.201 3.660 0.060 13 0 "[ . 1 . 2 . 3]" 3
3 1 3 SER H 1 4 VAL H . . 4.700 4.427 3.903 4.673 . 0 0 "[ . 1 . 2 . 3]" 3
4 1 3 SER H 1 67 TYR H . . 3.700 3.208 1.830 3.744 0.044 27 0 "[ . 1 . 2 . 3]" 3
5 1 3 SER H 1 67 TYR HB2 . . 6.300 4.207 2.550 6.274 . 0 0 "[ . 1 . 2 . 3]" 3
6 1 3 SER H 1 67 TYR HB3 . . 5.500 4.738 2.629 5.653 0.153 27 0 "[ . 1 . 2 . 3]" 3
7 1 3 SER H 1 67 TYR QD . . 8.300 5.506 3.787 6.580 . 0 0 "[ . 1 . 2 . 3]" 3
8 1 3 SER H 1 68 LEU H . . 4.900 2.916 2.053 4.530 . 0 0 "[ . 1 . 2 . 3]" 3
9 1 3 SER H 1 68 LEU HA . . 5.200 4.498 3.045 5.262 0.062 29 0 "[ . 1 . 2 . 3]" 3
10 1 3 SER HA 1 4 VAL H . . 3.000 2.495 2.222 3.050 0.050 17 0 "[ . 1 . 2 . 3]" 3
11 1 3 SER HA 1 5 LYS H . . 4.600 4.270 3.681 4.661 0.061 4 0 "[ . 1 . 2 . 3]" 3
12 1 3 SER HA 1 67 TYR H . . 3.900 2.883 1.963 4.002 0.102 14 0 "[ . 1 . 2 . 3]" 3
13 1 3 SER HA 1 67 TYR HB3 . . 6.300 3.514 2.397 6.401 0.101 20 0 "[ . 1 . 2 . 3]" 3
14 1 3 SER HA 1 67 TYR QD . . 8.300 4.101 2.787 5.121 . 0 0 "[ . 1 . 2 . 3]" 3
15 1 3 SER HB2 1 4 VAL H . . 3.800 3.093 2.076 3.948 0.148 20 0 "[ . 1 . 2 . 3]" 3
16 1 3 SER HB2 1 67 TYR H . . 6.300 3.061 1.922 5.419 . 0 0 "[ . 1 . 2 . 3]" 3
17 1 3 SER HB2 1 67 TYR HB2 . . 5.200 3.073 2.003 5.233 0.033 4 0 "[ . 1 . 2 . 3]" 3
18 1 3 SER HB2 1 67 TYR HB3 . . 5.600 4.344 3.309 5.620 0.020 27 0 "[ . 1 . 2 . 3]" 3
19 1 3 SER HB2 1 67 TYR QD . . 7.800 3.607 1.980 5.670 . 0 0 "[ . 1 . 2 . 3]" 3
20 1 3 SER HB2 1 67 TYR QE . . 8.300 5.512 2.542 7.565 . 0 0 "[ . 1 . 2 . 3]" 3
21 1 3 SER HB3 1 4 VAL H . . 4.100 3.857 2.089 4.313 0.213 9 0 "[ . 1 . 2 . 3]" 3
22 1 3 SER HB3 1 67 TYR H . . 6.300 3.012 1.866 6.182 . 0 0 "[ . 1 . 2 . 3]" 3
23 1 3 SER HB3 1 67 TYR HB2 . . 4.900 3.740 1.988 5.051 0.151 27 0 "[ . 1 . 2 . 3]" 3
24 1 3 SER HB3 1 67 TYR HB3 . . 5.400 4.933 3.392 5.571 0.171 9 0 "[ . 1 . 2 . 3]" 3
25 1 3 SER HB3 1 67 TYR QD . . 7.600 4.384 2.290 5.993 . 0 0 "[ . 1 . 2 . 3]" 3
26 1 3 SER HB3 1 67 TYR QE . . 8.300 6.344 4.024 7.649 . 0 0 "[ . 1 . 2 . 3]" 3
27 1 4 VAL H 1 4 VAL HB . . 3.900 3.277 2.341 3.876 . 0 0 "[ . 1 . 2 . 3]" 3
28 1 4 VAL H 1 5 LYS H . . 4.500 2.388 1.886 3.333 . 0 0 "[ . 1 . 2 . 3]" 3
29 1 4 VAL HA 1 5 LYS H . . 3.600 2.993 2.613 3.642 0.042 4 0 "[ . 1 . 2 . 3]" 3
30 1 4 VAL HB 1 5 LYS H . . 6.200 4.186 2.225 4.687 . 0 0 "[ . 1 . 2 . 3]" 3
31 1 4 VAL MG1 1 5 LYS H . . 7.300 3.695 1.928 4.391 . 0 0 "[ . 1 . 2 . 3]" 3
32 1 4 VAL MG2 1 5 LYS H . . 6.500 4.025 3.397 4.381 . 0 0 "[ . 1 . 2 . 3]" 3
33 1 5 LYS H 1 5 LYS HB2 . . 3.500 2.320 2.021 3.504 0.004 14 0 "[ . 1 . 2 . 3]" 3
34 1 5 LYS H 1 5 LYS HB3 . . 3.500 3.327 2.400 3.860 0.360 4 0 "[ . 1 . 2 . 3]" 3
35 1 5 LYS H 1 5 LYS HG2 . . 4.700 3.601 2.186 4.896 0.196 28 0 "[ . 1 . 2 . 3]" 3
36 1 5 LYS H 1 5 LYS HG3 . . 4.300 3.773 2.016 4.357 0.057 7 0 "[ . 1 . 2 . 3]" 3
37 1 5 LYS H 1 5 LYS QD . . 6.200 4.390 1.921 5.098 . 0 0 "[ . 1 . 2 . 3]" 3
38 1 5 LYS H 1 6 ILE H . . 4.700 4.605 4.437 4.675 . 0 0 "[ . 1 . 2 . 3]" 3
39 1 5 LYS H 1 7 TYR QE . . 8.300 4.318 1.946 6.829 . 0 0 "[ . 1 . 2 . 3]" 3
40 1 5 LYS H 1 65 ARG HB3 . . 6.300 5.198 3.721 6.305 0.005 2 0 "[ . 1 . 2 . 3]" 3
41 1 5 LYS H 1 67 TYR QD . . 8.200 4.419 2.649 6.107 . 0 0 "[ . 1 . 2 . 3]" 3
42 1 5 LYS H 1 67 TYR QE . . 8.300 5.145 2.711 6.703 . 0 0 "[ . 1 . 2 . 3]" 3
43 1 5 LYS HA 1 5 LYS HG2 . . 3.700 2.391 1.949 3.838 0.138 14 0 "[ . 1 . 2 . 3]" 3
44 1 5 LYS HA 1 5 LYS HG3 . . 3.500 3.209 2.389 3.669 0.169 4 0 "[ . 1 . 2 . 3]" 3
45 1 5 LYS HA 1 5 LYS QD . . 4.800 3.085 1.983 4.378 . 0 0 "[ . 1 . 2 . 3]" 3
46 1 5 LYS HA 1 5 LYS HE2 . . 4.900 4.544 2.601 4.982 0.082 8 0 "[ . 1 . 2 . 3]" 3
47 1 5 LYS HA 1 5 LYS HE3 . . 5.300 4.120 1.987 5.351 0.051 8 0 "[ . 1 . 2 . 3]" 3
48 1 5 LYS HA 1 6 ILE H . . 2.800 2.613 2.187 2.962 0.162 4 0 "[ . 1 . 2 . 3]" 3
49 1 5 LYS HA 1 6 ILE MD . . 4.400 3.037 2.310 3.488 . 0 0 "[ . 1 . 2 . 3]" 3
50 1 5 LYS HA 1 7 TYR H . . 6.300 5.348 4.421 6.156 . 0 0 "[ . 1 . 2 . 3]" 3
51 1 5 LYS HA 1 7 TYR QE . . 8.300 5.048 4.421 6.668 . 0 0 "[ . 1 . 2 . 3]" 3
52 1 5 LYS HA 1 67 TYR QE . . 8.300 4.755 2.752 6.869 . 0 0 "[ . 1 . 2 . 3]" 3
53 1 5 LYS HB2 1 5 LYS HE2 . . 4.500 4.102 2.450 4.519 0.019 28 0 "[ . 1 . 2 . 3]" 3
54 1 5 LYS HB2 1 5 LYS HE3 . . 4.100 3.826 3.309 4.150 0.050 26 0 "[ . 1 . 2 . 3]" 3
55 1 5 LYS HB2 1 6 ILE H . . 4.400 3.784 2.243 4.563 0.163 15 0 "[ . 1 . 2 . 3]" 3
56 1 5 LYS HB2 1 7 TYR QE . . 7.500 2.783 2.008 4.036 . 0 0 "[ . 1 . 2 . 3]" 3
57 1 5 LYS HB2 1 65 ARG H . . 6.300 4.993 3.622 6.043 . 0 0 "[ . 1 . 2 . 3]" 3
58 1 5 LYS HB2 1 67 TYR QD . . 7.900 4.343 2.992 6.643 . 0 0 "[ . 1 . 2 . 3]" 3
59 1 5 LYS HB2 1 67 TYR QE . . 6.500 4.440 2.328 5.937 . 0 0 "[ . 1 . 2 . 3]" 3
60 1 5 LYS HB3 1 6 ILE H . . 3.900 2.667 1.934 3.979 0.079 7 0 "[ . 1 . 2 . 3]" 3
61 1 5 LYS HB3 1 67 TYR QD . . 7.800 5.470 4.497 6.894 . 0 0 "[ . 1 . 2 . 3]" 3
62 1 5 LYS HB3 1 67 TYR QE . . 7.000 5.105 3.525 6.514 . 0 0 "[ . 1 . 2 . 3]" 3
63 1 5 LYS HE2 1 5 LYS HG2 . . 3.800 3.366 2.794 3.753 . 0 0 "[ . 1 . 2 . 3]" 3
64 1 5 LYS HE3 1 5 LYS HG2 . . 3.900 3.217 2.083 3.902 0.002 9 0 "[ . 1 . 2 . 3]" 3
65 1 5 LYS HG2 1 6 ILE H . . 6.300 3.464 1.925 4.935 . 0 0 "[ . 1 . 2 . 3]" 3
66 1 5 LYS HG2 1 67 TYR QD . . 8.100 4.093 2.674 5.898 . 0 0 "[ . 1 . 2 . 3]" 3
67 1 5 LYS HG2 1 67 TYR QE . . 7.200 3.521 2.139 5.242 . 0 0 "[ . 1 . 2 . 3]" 3
68 1 5 LYS HE2 1 5 LYS HG3 . . 4.100 2.971 2.157 4.096 . 0 0 "[ . 1 . 2 . 3]" 3
69 1 5 LYS HE3 1 5 LYS HG3 . . 3.700 3.052 2.486 3.635 . 0 0 "[ . 1 . 2 . 3]" 3
70 1 5 LYS HG3 1 6 ILE H . . 6.300 4.031 1.926 5.364 . 0 0 "[ . 1 . 2 . 3]" 3
71 1 5 LYS HG3 1 7 TYR QE . . 7.600 3.947 2.912 5.706 . 0 0 "[ . 1 . 2 . 3]" 3
72 1 5 LYS HG3 1 65 ARG H . . 6.300 5.725 4.081 6.324 0.024 9 0 "[ . 1 . 2 . 3]" 3
73 1 5 LYS HG3 1 65 ARG QD . . 6.100 3.797 1.987 5.296 . 0 0 "[ . 1 . 2 . 3]" 3
74 1 5 LYS HG3 1 67 TYR QD . . 7.700 3.807 2.385 5.923 . 0 0 "[ . 1 . 2 . 3]" 3
75 1 5 LYS HG3 1 67 TYR QE . . 7.200 3.097 1.993 5.275 . 0 0 "[ . 1 . 2 . 3]" 3
76 1 5 LYS QD 1 6 ILE H . . 7.300 2.906 1.933 4.559 . 0 0 "[ . 1 . 2 . 3]" 3
77 1 5 LYS QD 1 67 TYR QD . . 9.300 4.466 2.975 6.002 . 0 0 "[ . 1 . 2 . 3]" 3
78 1 5 LYS QD 1 67 TYR QE . . 9.100 3.344 2.010 5.166 . 0 0 "[ . 1 . 2 . 3]" 3
79 1 5 LYS HE2 1 7 TYR QE . . 8.300 4.410 2.714 6.127 . 0 0 "[ . 1 . 2 . 3]" 3
80 1 5 LYS HE2 1 67 TYR QE . . 8.300 4.032 1.993 6.121 . 0 0 "[ . 1 . 2 . 3]" 3
81 1 5 LYS HE3 1 7 TYR QE . . 8.200 4.168 1.990 6.049 . 0 0 "[ . 1 . 2 . 3]" 3
82 1 5 LYS HE3 1 67 TYR QE . . 8.300 4.448 2.985 5.993 . 0 0 "[ . 1 . 2 . 3]" 3
83 1 6 ILE H 1 6 ILE HB . . 3.400 2.549 2.220 3.531 0.131 27 0 "[ . 1 . 2 . 3]" 3
84 1 6 ILE H 1 6 ILE MG . . 4.700 3.589 1.826 3.842 . 0 0 "[ . 1 . 2 . 3]" 3
85 1 6 ILE H 1 6 ILE MD . . 4.000 2.277 1.820 3.151 . 0 0 "[ . 1 . 2 . 3]" 3
86 1 6 ILE H 1 7 TYR QD . . 8.200 4.413 2.656 5.143 . 0 0 "[ . 1 . 2 . 3]" 3
87 1 6 ILE H 1 7 TYR QE . . 8.300 4.797 3.882 5.974 . 0 0 "[ . 1 . 2 . 3]" 3
88 1 6 ILE HA 1 7 TYR H . . 2.800 2.333 2.178 2.697 . 0 0 "[ . 1 . 2 . 3]" 3
89 1 6 ILE HA 1 7 TYR QD . . 7.600 4.734 3.663 5.486 . 0 0 "[ . 1 . 2 . 3]" 3
90 1 6 ILE HA 1 7 TYR QE . . 8.300 6.093 5.022 7.120 . 0 0 "[ . 1 . 2 . 3]" 3
91 1 6 ILE HA 1 41 SER HB2 . . 6.100 4.897 3.294 6.137 0.037 13 0 "[ . 1 . 2 . 3]" 3
92 1 6 ILE HA 1 41 SER HB3 . . 6.300 5.657 3.861 6.358 0.058 11 0 "[ . 1 . 2 . 3]" 3
93 1 6 ILE HB 1 41 SER H . . 6.200 5.108 1.995 6.241 0.041 6 0 "[ . 1 . 2 . 3]" 3
94 1 6 ILE MD 1 41 SER H . . 5.400 3.661 1.949 4.512 . 0 0 "[ . 1 . 2 . 3]" 3
95 1 6 ILE MD 1 41 SER HA . . 7.300 4.941 3.761 6.130 . 0 0 "[ . 1 . 2 . 3]" 3
96 1 6 ILE MD 1 41 SER HB2 . . 5.900 3.352 1.820 4.804 . 0 0 "[ . 1 . 2 . 3]" 3
97 1 6 ILE MD 1 41 SER HB3 . . 6.200 3.741 1.861 5.068 . 0 0 "[ . 1 . 2 . 3]" 3
98 1 7 TYR H 1 7 TYR HB2 . . 3.700 2.449 2.098 2.949 . 0 0 "[ . 1 . 2 . 3]" 3
99 1 7 TYR H 1 7 TYR HB3 . . 4.300 3.598 3.298 3.827 . 0 0 "[ . 1 . 2 . 3]" 3
100 1 7 TYR H 1 7 TYR QD . . 5.600 3.550 2.728 4.276 . 0 0 "[ . 1 . 2 . 3]" 3
101 1 7 TYR H 1 7 TYR QE . . 6.800 5.365 4.139 6.148 . 0 0 "[ . 1 . 2 . 3]" 3
102 1 7 TYR H 1 8 ASP H . . 5.000 4.469 4.353 4.596 . 0 0 "[ . 1 . 2 . 3]" 3
103 1 7 TYR H 1 9 THR H . . 4.500 4.011 3.676 4.237 . 0 0 "[ . 1 . 2 . 3]" 3
104 1 7 TYR HA 1 8 ASP H . . 2.700 2.446 2.318 2.618 . 0 0 "[ . 1 . 2 . 3]" 3
105 1 7 TYR HA 1 8 ASP HA . . 4.900 4.278 4.249 4.291 . 0 0 "[ . 1 . 2 . 3]" 3
106 1 7 TYR HB2 1 8 ASP H . . 3.900 3.874 3.132 4.033 0.133 17 0 "[ . 1 . 2 . 3]" 3
107 1 7 TYR HB2 1 9 THR H . . 3.400 3.134 2.259 3.425 0.025 29 0 "[ . 1 . 2 . 3]" 3
108 1 7 TYR HB2 1 9 THR MG . . 5.900 2.323 1.932 2.772 . 0 0 "[ . 1 . 2 . 3]" 3
109 1 7 TYR HB3 1 8 ASP H . . 3.200 2.636 2.322 2.940 . 0 0 "[ . 1 . 2 . 3]" 3
110 1 7 TYR HB3 1 9 THR H . . 3.500 2.928 2.439 3.284 . 0 0 "[ . 1 . 2 . 3]" 3
111 1 7 TYR HB3 1 9 THR MG . . 5.300 2.955 1.991 3.589 . 0 0 "[ . 1 . 2 . 3]" 3
112 1 7 TYR QD 1 62 LEU QB . . 9.300 4.370 1.897 6.885 . 0 0 "[ . 1 . 2 . 3]" 3
113 1 7 TYR QD 1 62 LEU HG . . 8.300 5.058 2.263 7.364 . 0 0 "[ . 1 . 2 . 3]" 3
114 1 7 TYR QD 1 62 LEU QD . . 10.700 3.474 1.936 5.224 . 0 0 "[ . 1 . 2 . 3]" 3
115 1 7 TYR QD 1 64 ILE HA . . 8.000 7.003 6.186 7.388 . 0 0 "[ . 1 . 2 . 3]" 3
116 1 7 TYR QD 1 65 ARG HB2 . . 7.500 5.088 4.105 5.839 . 0 0 "[ . 1 . 2 . 3]" 3
117 1 7 TYR QD 1 65 ARG HB3 . . 7.700 6.178 4.617 7.151 . 0 0 "[ . 1 . 2 . 3]" 3
118 1 7 TYR QD 1 65 ARG HG2 . . 8.300 6.407 4.146 7.618 . 0 0 "[ . 1 . 2 . 3]" 3
119 1 7 TYR QD 1 65 ARG QD . . 9.300 5.825 3.555 7.502 . 0 0 "[ . 1 . 2 . 3]" 3
120 1 7 TYR QE 1 62 LEU H . . 8.300 6.558 3.685 7.514 . 0 0 "[ . 1 . 2 . 3]" 3
121 1 7 TYR QE 1 64 ILE HA . . 8.100 5.743 4.928 6.993 . 0 0 "[ . 1 . 2 . 3]" 3
122 1 7 TYR QE 1 65 ARG H . . 7.300 3.962 2.741 5.804 . 0 0 "[ . 1 . 2 . 3]" 3
123 1 7 TYR QE 1 65 ARG HB2 . . 6.700 3.114 2.081 4.159 . 0 0 "[ . 1 . 2 . 3]" 3
124 1 7 TYR QE 1 65 ARG HB3 . . 6.500 4.281 2.664 4.992 . 0 0 "[ . 1 . 2 . 3]" 3
125 1 7 TYR QE 1 65 ARG HG2 . . 7.000 4.309 2.084 5.686 . 0 0 "[ . 1 . 2 . 3]" 3
126 1 7 TYR QE 1 65 ARG QD . . 8.300 3.988 2.119 5.526 . 0 0 "[ . 1 . 2 . 3]" 3
127 1 8 ASP H 1 8 ASP HB2 . . 3.500 3.567 3.494 3.594 0.094 5 0 "[ . 1 . 2 . 3]" 3
128 1 8 ASP H 1 8 ASP HB3 . . 3.100 2.721 2.222 3.037 . 0 0 "[ . 1 . 2 . 3]" 3
129 1 8 ASP H 1 9 THR H . . 3.200 3.176 2.844 3.303 0.103 16 0 "[ . 1 . 2 . 3]" 3
130 1 8 ASP H 1 9 THR MG . . 5.700 4.378 3.928 4.675 . 0 0 "[ . 1 . 2 . 3]" 3
131 1 8 ASP H 1 10 CYS H . . 6.300 6.166 5.883 6.309 0.009 13 0 "[ . 1 . 2 . 3]" 3
132 1 8 ASP H 1 30 TRP HE3 . . 5.600 5.704 5.638 5.756 0.156 27 0 "[ . 1 . 2 . 3]" 3
133 1 8 ASP HA 1 8 ASP HB2 . . 2.900 2.502 2.369 2.653 . 0 0 "[ . 1 . 2 . 3]" 3
134 1 8 ASP HA 1 8 ASP HB3 . . 2.900 2.456 2.333 2.595 . 0 0 "[ . 1 . 2 . 3]" 3
135 1 8 ASP HA 1 9 THR H . . 3.800 2.874 2.802 3.532 . 0 0 "[ . 1 . 2 . 3]" 3
136 1 8 ASP HA 1 10 CYS H . . 5.200 4.908 4.762 5.024 . 0 0 "[ . 1 . 2 . 3]" 3
137 1 8 ASP HA 1 30 TRP HE3 . . 4.600 4.580 4.335 4.697 0.097 10 0 "[ . 1 . 2 . 3]" 3
138 1 8 ASP HA 1 30 TRP HE1 . . 6.300 5.700 5.447 5.925 . 0 0 "[ . 1 . 2 . 3]" 3
139 1 8 ASP HA 1 38 ILE MG . . 7.100 2.038 1.915 2.276 . 0 0 "[ . 1 . 2 . 3]" 3
140 1 8 ASP HB2 1 9 THR H . . 5.400 4.500 4.194 4.626 . 0 0 "[ . 1 . 2 . 3]" 3
141 1 8 ASP HB2 1 30 TRP HE3 . . 3.800 3.795 3.652 3.862 0.062 5 0 "[ . 1 . 2 . 3]" 3
142 1 8 ASP HB2 1 30 TRP HE1 . . 6.300 3.796 3.576 4.084 . 0 0 "[ . 1 . 2 . 3]" 3
143 1 8 ASP HB2 1 38 ILE MD . . 6.700 2.269 1.959 2.963 . 0 0 "[ . 1 . 2 . 3]" 3
144 1 8 ASP HB3 1 9 THR H . . 4.700 4.664 3.928 4.728 0.028 25 0 "[ . 1 . 2 . 3]" 3
145 1 8 ASP HB3 1 10 CYS H . . 6.300 6.252 6.049 6.357 0.057 27 0 "[ . 1 . 2 . 3]" 3
146 1 8 ASP HB3 1 30 TRP HE3 . . 4.000 3.174 2.775 4.050 0.050 13 0 "[ . 1 . 2 . 3]" 3
147 1 8 ASP HB3 1 30 TRP HE1 . . 6.300 5.299 4.982 5.767 . 0 0 "[ . 1 . 2 . 3]" 3
148 1 9 THR H 1 9 THR MG . . 3.300 1.960 1.833 2.338 . 0 0 "[ . 1 . 2 . 3]" 3
149 1 9 THR H 1 9 THR HG1 . . 4.400 4.328 3.969 4.494 0.094 30 0 "[ . 1 . 2 . 3]" 3
150 1 9 THR H 1 10 CYS H . . 4.100 4.141 4.030 4.238 0.138 13 0 "[ . 1 . 2 . 3]" 3
151 1 9 THR H 1 38 ILE MG . . 7.300 4.067 3.537 4.995 . 0 0 "[ . 1 . 2 . 3]" 3
152 1 9 THR HA 1 10 CYS H . . 4.200 2.243 2.215 2.290 . 0 0 "[ . 1 . 2 . 3]" 3
153 1 9 THR HA 1 61 PHE QD . . 8.300 2.983 2.422 4.131 . 0 0 "[ . 1 . 2 . 3]" 3
154 1 9 THR MG 1 10 CYS H . . 6.500 4.260 4.195 4.344 . 0 0 "[ . 1 . 2 . 3]" 3
155 1 9 THR MG 1 61 PHE H . . 6.400 5.136 4.416 5.444 . 0 0 "[ . 1 . 2 . 3]" 3
156 1 9 THR MG 1 61 PHE HB2 . . 6.300 3.813 2.972 4.771 . 0 0 "[ . 1 . 2 . 3]" 3
157 1 9 THR MG 1 61 PHE HB3 . . 5.400 3.615 2.640 4.167 . 0 0 "[ . 1 . 2 . 3]" 3
158 1 9 THR MG 1 61 PHE QD . . 7.200 4.341 3.302 4.647 . 0 0 "[ . 1 . 2 . 3]" 3
159 1 9 THR MG 1 61 PHE QE . . 7.400 5.538 4.188 5.781 . 0 0 "[ . 1 . 2 . 3]" 3
160 1 9 THR HG1 1 10 CYS H . . 6.300 4.310 3.434 5.141 . 0 0 "[ . 1 . 2 . 3]" 3
161 1 9 THR HG1 1 60 ASP H . . 6.300 5.932 5.007 6.372 0.072 16 0 "[ . 1 . 2 . 3]" 3
162 1 9 THR HG1 1 61 PHE QD . . 8.200 3.105 1.988 4.801 . 0 0 "[ . 1 . 2 . 3]" 3
163 1 10 CYS H 1 61 PHE QE . . 8.300 3.718 2.584 5.559 . 0 0 "[ . 1 . 2 . 3]" 3
164 1 11 ILE H 1 12 GLY H . . 4.700 1.933 1.820 2.368 . 0 0 "[ . 1 . 2 . 3]" 3
165 1 11 ILE HA 1 11 ILE HG12 . . 4.200 3.966 3.482 4.231 0.031 24 0 "[ . 1 . 2 . 3]" 3
166 1 15 GLN QG 1 55 THR H . . 6.300 5.043 4.657 5.435 . 0 0 "[ . 1 . 2 . 3]" 3
167 1 15 GLN QG 1 55 THR MG . . 8.300 2.261 1.774 3.512 . 0 0 "[ . 1 . 2 . 3]" 3
168 1 15 GLN HE21 1 55 THR H . . 5.700 5.387 4.838 5.726 0.026 18 0 "[ . 1 . 2 . 3]" 3
169 1 15 GLN HE21 1 56 ALA MB . . 7.300 4.702 4.005 5.297 . 0 0 "[ . 1 . 2 . 3]" 3
170 1 15 GLN HE22 1 55 THR HA . . 6.300 4.218 3.558 5.205 . 0 0 "[ . 1 . 2 . 3]" 3
171 1 15 GLN HE22 1 55 THR HB . . 6.300 4.684 2.834 6.216 . 0 0 "[ . 1 . 2 . 3]" 3
172 1 15 GLN HE22 1 56 ALA HA . . 6.300 5.592 4.754 6.252 . 0 0 "[ . 1 . 2 . 3]" 3
173 1 15 GLN HE22 1 56 ALA MB . . 7.000 5.530 4.571 5.962 . 0 0 "[ . 1 . 2 . 3]" 3
174 1 17 VAL H 1 17 VAL HB . . 3.700 2.657 2.373 3.520 . 0 0 "[ . 1 . 2 . 3]" 3
175 1 17 VAL H 1 18 ARG H . . 4.500 2.408 1.987 2.911 . 0 0 "[ . 1 . 2 . 3]" 3
176 1 17 VAL H 1 18 ARG HD2 . . 6.300 3.906 3.250 4.759 . 0 0 "[ . 1 . 2 . 3]" 3
177 1 17 VAL H 1 18 ARG HD3 . . 6.300 5.207 4.637 6.243 . 0 0 "[ . 1 . 2 . 3]" 3
178 1 17 VAL HA 1 18 ARG H . . 3.800 3.209 2.966 3.457 . 0 0 "[ . 1 . 2 . 3]" 3
179 1 17 VAL HA 1 18 ARG HA . . 5.900 4.424 4.363 4.548 . 0 0 "[ . 1 . 2 . 3]" 3
180 1 17 VAL HA 1 26 GLU H . . 6.300 6.187 5.711 6.353 0.053 30 0 "[ . 1 . 2 . 3]" 3
181 1 17 VAL HA 1 26 GLU HA . . 5.500 5.445 4.897 5.579 0.079 14 0 "[ . 1 . 2 . 3]" 3
182 1 17 VAL HB 1 18 ARG H . . 4.100 3.859 3.295 4.171 0.071 5 0 "[ . 1 . 2 . 3]" 3
183 1 17 VAL HB 1 18 ARG HA . . 5.300 4.645 4.417 4.909 . 0 0 "[ . 1 . 2 . 3]" 3
184 1 17 VAL QG 1 18 ARG H . . 7.400 3.666 2.624 3.809 . 0 0 "[ . 1 . 2 . 3]" 3
185 1 17 VAL QG 1 18 ARG HA . . 8.500 4.068 3.574 4.221 . 0 0 "[ . 1 . 2 . 3]" 3
186 1 17 VAL QG 1 18 ARG HD2 . . 8.600 3.457 2.152 3.878 . 0 0 "[ . 1 . 2 . 3]" 3
187 1 17 VAL QG 1 18 ARG HD3 . . 8.700 4.482 3.573 4.916 . 0 0 "[ . 1 . 2 . 3]" 3
188 1 17 VAL QG 1 19 ALA H . . 8.700 5.133 4.549 5.386 . 0 0 "[ . 1 . 2 . 3]" 3
189 1 17 VAL QG 1 26 GLU H . . 7.800 4.646 4.089 5.101 . 0 0 "[ . 1 . 2 . 3]" 3
190 1 17 VAL QG 1 26 GLU HA . . 6.200 3.481 3.122 4.126 . 0 0 "[ . 1 . 2 . 3]" 3
191 1 17 VAL QG 1 27 MET H . . 7.000 4.920 4.443 5.151 . 0 0 "[ . 1 . 2 . 3]" 3
192 1 17 VAL QG 1 27 MET HA . . 8.400 4.640 4.243 4.989 . 0 0 "[ . 1 . 2 . 3]" 3
193 1 17 VAL QG 1 27 MET HG3 . . 8.700 6.019 4.034 6.460 . 0 0 "[ . 1 . 2 . 3]" 3
194 1 18 ARG H 1 18 ARG HB2 . . 3.100 2.448 2.206 2.597 . 0 0 "[ . 1 . 2 . 3]" 3
195 1 18 ARG H 1 18 ARG HB3 . . 3.400 3.356 3.228 3.451 0.051 5 0 "[ . 1 . 2 . 3]" 3
196 1 18 ARG H 1 18 ARG QG . . 4.700 4.124 3.969 4.229 . 0 0 "[ . 1 . 2 . 3]" 3
197 1 18 ARG H 1 18 ARG HD2 . . 4.900 3.321 3.110 3.736 . 0 0 "[ . 1 . 2 . 3]" 3
198 1 18 ARG H 1 18 ARG HD3 . . 4.800 4.759 4.380 4.822 0.022 27 0 "[ . 1 . 2 . 3]" 3
199 1 18 ARG H 1 19 ALA H . . 3.900 2.090 1.890 2.453 . 0 0 "[ . 1 . 2 . 3]" 3
200 1 18 ARG HA 1 18 ARG HB2 . . 3.000 2.922 2.871 2.957 . 0 0 "[ . 1 . 2 . 3]" 3
201 1 18 ARG HA 1 18 ARG HB3 . . 3.000 2.860 2.818 2.914 . 0 0 "[ . 1 . 2 . 3]" 3
202 1 18 ARG HA 1 18 ARG HD2 . . 3.900 2.682 2.073 3.112 . 0 0 "[ . 1 . 2 . 3]" 3
203 1 18 ARG HA 1 18 ARG HD3 . . 4.100 3.942 3.565 4.130 0.030 12 0 "[ . 1 . 2 . 3]" 3
204 1 18 ARG HA 1 19 ALA H . . 5.000 3.635 3.607 3.650 . 0 0 "[ . 1 . 2 . 3]" 3
205 1 18 ARG HB2 1 18 ARG HD2 . . 2.900 2.405 2.182 2.708 . 0 0 "[ . 1 . 2 . 3]" 3
206 1 18 ARG HB2 1 18 ARG HD3 . . 4.100 3.025 2.608 3.228 . 0 0 "[ . 1 . 2 . 3]" 3
207 1 18 ARG HB2 1 19 ALA H . . 3.300 2.897 2.728 3.186 . 0 0 "[ . 1 . 2 . 3]" 3
208 1 18 ARG HB3 1 18 ARG HD2 . . 3.500 3.563 3.500 3.699 0.199 25 0 "[ . 1 . 2 . 3]" 3
209 1 18 ARG HB3 1 19 ALA H . . 4.300 2.798 2.417 3.090 . 0 0 "[ . 1 . 2 . 3]" 3
210 1 19 ALA H 1 19 ALA MB . . 3.400 2.076 1.944 2.192 . 0 0 "[ . 1 . 2 . 3]" 3
211 1 25 LEU H 1 25 LEU HB2 . . 4.200 2.660 2.078 3.687 . 0 0 "[ . 1 . 2 . 3]" 3
212 1 25 LEU HA 1 25 LEU HG . . 3.600 2.490 2.130 3.665 0.065 21 0 "[ . 1 . 2 . 3]" 3
213 1 25 LEU HA 1 26 GLU H . . 3.100 2.269 2.177 2.498 . 0 0 "[ . 1 . 2 . 3]" 3
214 1 25 LEU HA 1 26 GLU HB2 . . 6.300 4.809 4.566 5.153 . 0 0 "[ . 1 . 2 . 3]" 3
215 1 25 LEU HA 1 26 GLU HB3 . . 6.300 5.805 5.649 5.998 . 0 0 "[ . 1 . 2 . 3]" 3
216 1 25 LEU HA 1 41 SER H . . 5.800 4.138 3.485 4.741 . 0 0 "[ . 1 . 2 . 3]" 3
217 1 25 LEU HA 1 41 SER HB2 . . 6.300 4.378 2.810 5.748 . 0 0 "[ . 1 . 2 . 3]" 3
218 1 25 LEU HA 1 41 SER HB3 . . 6.300 4.347 2.660 5.654 . 0 0 "[ . 1 . 2 . 3]" 3
219 1 25 LEU HA 1 42 PRO QG . . 7.300 5.724 4.955 6.521 . 0 0 "[ . 1 . 2 . 3]" 3
220 1 25 LEU HA 1 42 PRO QD . . 7.000 3.864 3.178 4.558 . 0 0 "[ . 1 . 2 . 3]" 3
221 1 25 LEU HB2 1 26 GLU H . . 5.100 4.490 3.473 4.652 . 0 0 "[ . 1 . 2 . 3]" 3
222 1 25 LEU HB3 1 26 GLU H . . 4.300 3.982 3.247 4.370 0.070 5 0 "[ . 1 . 2 . 3]" 3
223 1 26 GLU H 1 26 GLU HB2 . . 3.700 2.644 2.431 2.805 . 0 0 "[ . 1 . 2 . 3]" 3
224 1 26 GLU H 1 26 GLU HB3 . . 3.900 3.745 3.628 3.854 . 0 0 "[ . 1 . 2 . 3]" 3
225 1 26 GLU H 1 27 MET H . . 4.600 4.361 4.277 4.504 . 0 0 "[ . 1 . 2 . 3]" 3
226 1 26 GLU H 1 28 VAL MG1 . . 7.300 3.840 3.581 4.176 . 0 0 "[ . 1 . 2 . 3]" 3
227 1 26 GLU H 1 40 SER H . . 3.600 3.587 3.351 3.656 0.056 5 0 "[ . 1 . 2 . 3]" 3
228 1 26 GLU H 1 40 SER HA . . 5.000 4.467 3.972 4.723 . 0 0 "[ . 1 . 2 . 3]" 3
229 1 26 GLU H 1 40 SER HB3 . . 6.300 5.582 5.309 6.156 . 0 0 "[ . 1 . 2 . 3]" 3
230 1 26 GLU H 1 41 SER H . . 4.700 4.680 4.364 4.809 0.109 13 0 "[ . 1 . 2 . 3]" 3
231 1 26 GLU H 1 41 SER HA . . 3.800 2.830 2.623 3.159 . 0 0 "[ . 1 . 2 . 3]" 3
232 1 26 GLU H 1 41 SER HB2 . . 6.300 5.277 4.303 6.066 . 0 0 "[ . 1 . 2 . 3]" 3
233 1 26 GLU H 1 41 SER HB3 . . 6.300 5.138 3.705 5.833 . 0 0 "[ . 1 . 2 . 3]" 3
234 1 26 GLU H 1 42 PRO QD . . 6.700 2.657 2.238 3.328 . 0 0 "[ . 1 . 2 . 3]" 3
235 1 26 GLU H 1 43 ARG H . . 6.100 5.879 5.139 6.174 0.074 28 0 "[ . 1 . 2 . 3]" 3
236 1 26 GLU HA 1 26 GLU HB3 . . 3.000 2.486 2.411 2.553 . 0 0 "[ . 1 . 2 . 3]" 3
237 1 26 GLU HA 1 27 MET H . . 2.900 2.807 2.521 2.931 0.031 22 0 "[ . 1 . 2 . 3]" 3
238 1 26 GLU HA 1 28 VAL H . . 6.300 6.254 6.056 6.360 0.060 29 0 "[ . 1 . 2 . 3]" 3
239 1 26 GLU HA 1 42 PRO QD . . 7.300 4.857 4.413 5.577 . 0 0 "[ . 1 . 2 . 3]" 3
240 1 26 GLU HB2 1 27 MET H . . 3.600 2.994 2.610 3.382 . 0 0 "[ . 1 . 2 . 3]" 3
241 1 26 GLU HB2 1 28 VAL H . . 5.900 5.906 5.780 6.016 0.116 24 0 "[ . 1 . 2 . 3]" 3
242 1 26 GLU HB2 1 41 SER HA . . 6.300 4.385 3.862 4.995 . 0 0 "[ . 1 . 2 . 3]" 3
243 1 26 GLU HB2 1 42 PRO QD . . 6.100 2.878 2.117 3.881 . 0 0 "[ . 1 . 2 . 3]" 3
244 1 26 GLU HB3 1 27 MET H . . 3.100 1.975 1.891 2.499 . 0 0 "[ . 1 . 2 . 3]" 3
245 1 26 GLU HB3 1 28 VAL H . . 6.300 6.107 5.881 6.398 0.098 10 0 "[ . 1 . 2 . 3]" 3
246 1 26 GLU HB3 1 42 PRO QD . . 6.300 4.427 3.763 5.358 . 0 0 "[ . 1 . 2 . 3]" 3
247 1 27 MET H 1 27 MET HB2 . . 3.900 3.414 2.350 3.607 . 0 0 "[ . 1 . 2 . 3]" 3
248 1 27 MET H 1 27 MET HB3 . . 3.500 2.854 2.595 3.556 0.056 5 0 "[ . 1 . 2 . 3]" 3
249 1 27 MET H 1 27 MET HG2 . . 3.700 2.719 1.996 3.869 0.169 5 0 "[ . 1 . 2 . 3]" 3
250 1 27 MET H 1 27 MET HG3 . . 3.500 2.191 1.933 3.297 . 0 0 "[ . 1 . 2 . 3]" 3
251 1 27 MET H 1 28 VAL H . . 4.500 4.573 4.515 4.627 0.127 24 0 "[ . 1 . 2 . 3]" 3
252 1 27 MET H 1 39 ALA MB . . 7.300 5.066 4.264 5.679 . 0 0 "[ . 1 . 2 . 3]" 3
253 1 27 MET HA 1 28 VAL H . . 2.800 2.250 2.215 2.279 . 0 0 "[ . 1 . 2 . 3]" 3
254 1 27 MET HA 1 28 VAL MG1 . . 5.600 3.211 3.055 3.430 . 0 0 "[ . 1 . 2 . 3]" 3
255 1 27 MET HA 1 28 VAL MG2 . . 5.300 4.264 3.898 4.411 . 0 0 "[ . 1 . 2 . 3]" 3
256 1 27 MET HA 1 38 ILE H . . 5.400 5.025 4.850 5.218 . 0 0 "[ . 1 . 2 . 3]" 3
257 1 27 MET HA 1 40 SER H . . 4.300 3.240 2.862 3.610 . 0 0 "[ . 1 . 2 . 3]" 3
258 1 27 MET HB2 1 28 VAL H . . 4.000 3.348 3.122 4.210 0.210 24 0 "[ . 1 . 2 . 3]" 3
259 1 27 MET HB3 1 28 VAL H . . 4.200 4.054 3.084 4.288 0.088 28 0 "[ . 1 . 2 . 3]" 3
260 1 27 MET HG2 1 28 VAL H . . 6.300 5.411 4.972 5.614 . 0 0 "[ . 1 . 2 . 3]" 3
261 1 27 MET HG3 1 28 VAL H . . 6.300 4.495 4.222 4.665 . 0 0 "[ . 1 . 2 . 3]" 3
262 1 27 MET HG3 1 28 VAL MG1 . . 7.000 4.584 4.337 5.276 . 0 0 "[ . 1 . 2 . 3]" 3
263 1 27 MET HG3 1 28 VAL MG2 . . 7.300 6.079 5.841 6.179 . 0 0 "[ . 1 . 2 . 3]" 3
264 1 28 VAL H 1 28 VAL HB . . 3.800 3.803 3.739 3.872 0.072 18 0 "[ . 1 . 2 . 3]" 3
265 1 28 VAL H 1 28 VAL MG1 . . 4.000 2.482 2.202 2.812 . 0 0 "[ . 1 . 2 . 3]" 3
266 1 28 VAL H 1 28 VAL MG2 . . 3.300 2.494 2.156 2.610 . 0 0 "[ . 1 . 2 . 3]" 3
267 1 28 VAL H 1 29 PRO HA . . 5.700 5.039 4.900 5.109 . 0 0 "[ . 1 . 2 . 3]" 3
268 1 28 VAL H 1 29 PRO HD2 . . 6.300 4.852 4.773 4.919 . 0 0 "[ . 1 . 2 . 3]" 3
269 1 28 VAL H 1 29 PRO HD3 . . 5.900 4.795 4.745 4.812 . 0 0 "[ . 1 . 2 . 3]" 3
270 1 28 VAL H 1 30 TRP H . . 5.500 5.473 5.339 5.558 0.058 17 0 "[ . 1 . 2 . 3]" 3
271 1 28 VAL H 1 37 GLN HA . . 4.200 4.136 3.953 4.233 0.033 6 0 "[ . 1 . 2 . 3]" 3
272 1 28 VAL H 1 37 GLN HB2 . . 6.300 3.207 2.876 3.598 . 0 0 "[ . 1 . 2 . 3]" 3
273 1 28 VAL H 1 37 GLN HB3 . . 6.200 4.727 4.449 5.114 . 0 0 "[ . 1 . 2 . 3]" 3
274 1 28 VAL H 1 38 ILE H . . 3.300 3.245 3.097 3.367 0.067 22 0 "[ . 1 . 2 . 3]" 3
275 1 28 VAL H 1 38 ILE MG . . 5.500 3.492 3.199 3.786 . 0 0 "[ . 1 . 2 . 3]" 3
276 1 28 VAL H 1 40 SER H . . 4.700 3.492 3.223 3.817 . 0 0 "[ . 1 . 2 . 3]" 3
277 1 28 VAL H 1 40 SER HB2 . . 6.300 4.593 4.240 6.049 . 0 0 "[ . 1 . 2 . 3]" 3
278 1 28 VAL H 1 40 SER HB3 . . 6.300 6.144 5.878 6.334 0.034 28 0 "[ . 1 . 2 . 3]" 3
279 1 28 VAL HA 1 28 VAL MG1 . . 3.300 2.564 2.451 2.643 . 0 0 "[ . 1 . 2 . 3]" 3
280 1 28 VAL HA 1 29 PRO HG2 . . 5.200 4.845 4.756 4.941 . 0 0 "[ . 1 . 2 . 3]" 3
281 1 28 VAL HA 1 29 PRO HG3 . . 5.800 4.405 4.338 4.481 . 0 0 "[ . 1 . 2 . 3]" 3
282 1 28 VAL HA 1 29 PRO HD2 . . 6.300 2.970 2.864 3.080 . 0 0 "[ . 1 . 2 . 3]" 3
283 1 28 VAL HA 1 40 SER H . . 6.000 5.226 5.079 5.459 . 0 0 "[ . 1 . 2 . 3]" 3
284 1 28 VAL HB 1 29 PRO HD2 . . 3.700 1.863 1.798 1.920 . 0 0 "[ . 1 . 2 . 3]" 3
285 1 28 VAL HB 1 29 PRO HD3 . . 3.800 2.558 2.376 2.766 . 0 0 "[ . 1 . 2 . 3]" 3
286 1 28 VAL HB 1 38 ILE H . . 5.200 5.173 4.841 5.320 0.120 7 0 "[ . 1 . 2 . 3]" 3
287 1 28 VAL HB 1 38 ILE MG . . 5.900 4.129 3.705 4.589 . 0 0 "[ . 1 . 2 . 3]" 3
288 1 28 VAL HB 1 40 SER H . . 5.300 4.989 4.842 5.331 0.031 14 0 "[ . 1 . 2 . 3]" 3
289 1 28 VAL MG1 1 29 PRO HA . . 7.000 5.659 5.634 5.685 . 0 0 "[ . 1 . 2 . 3]" 3
290 1 28 VAL MG1 1 29 PRO HG3 . . 6.800 5.660 5.365 5.726 . 0 0 "[ . 1 . 2 . 3]" 3
291 1 28 VAL MG1 1 29 PRO HD2 . . 4.900 3.615 3.378 3.675 . 0 0 "[ . 1 . 2 . 3]" 3
292 1 28 VAL MG1 1 29 PRO HD3 . . 4.900 3.841 3.535 3.905 . 0 0 "[ . 1 . 2 . 3]" 3
293 1 28 VAL MG1 1 38 ILE H . . 7.300 4.509 4.264 4.891 . 0 0 "[ . 1 . 2 . 3]" 3
294 1 28 VAL MG1 1 38 ILE MG . . 6.600 3.140 2.900 3.470 . 0 0 "[ . 1 . 2 . 3]" 3
295 1 28 VAL MG1 1 40 SER H . . 5.100 2.042 1.873 2.882 . 0 0 "[ . 1 . 2 . 3]" 3
296 1 28 VAL MG1 1 40 SER HB2 . . 4.800 2.024 1.761 2.853 . 0 0 "[ . 1 . 2 . 3]" 3
297 1 28 VAL MG1 1 40 SER HB3 . . 5.000 3.024 2.736 3.667 . 0 0 "[ . 1 . 2 . 3]" 3
298 1 28 VAL MG2 1 29 PRO HA . . 7.300 3.894 3.703 4.285 . 0 0 "[ . 1 . 2 . 3]" 3
299 1 28 VAL MG2 1 29 PRO HB2 . . 7.300 4.657 4.387 5.330 . 0 0 "[ . 1 . 2 . 3]" 3
300 1 28 VAL MG2 1 29 PRO HG2 . . 7.100 4.001 3.547 4.774 . 0 0 "[ . 1 . 2 . 3]" 3
301 1 28 VAL MG2 1 29 PRO HD2 . . 5.200 2.435 1.939 3.173 . 0 0 "[ . 1 . 2 . 3]" 3
302 1 28 VAL MG2 1 29 PRO HD3 . . 5.700 3.546 3.256 4.027 . 0 0 "[ . 1 . 2 . 3]" 3
303 1 28 VAL MG2 1 30 TRP HB2 . . 6.900 3.011 2.890 3.176 . 0 0 "[ . 1 . 2 . 3]" 3
304 1 28 VAL MG2 1 30 TRP HB3 . . 7.300 4.077 3.866 4.373 . 0 0 "[ . 1 . 2 . 3]" 3
305 1 28 VAL MG2 1 30 TRP HD1 . . 7.300 5.834 5.653 6.045 . 0 0 "[ . 1 . 2 . 3]" 3
306 1 28 VAL MG2 1 30 TRP HE3 . . 7.200 4.257 3.926 4.575 . 0 0 "[ . 1 . 2 . 3]" 3
307 1 28 VAL MG2 1 38 ILE H . . 5.000 2.439 2.163 2.732 . 0 0 "[ . 1 . 2 . 3]" 3
308 1 28 VAL MG2 1 38 ILE MG . . 5.000 1.715 1.605 1.900 . 0 0 "[ . 1 . 2 . 3]" 3
309 1 28 VAL MG2 1 38 ILE MD . . 7.600 4.630 4.490 4.800 . 0 0 "[ . 1 . 2 . 3]" 3
310 1 28 VAL MG2 1 39 ALA H . . 6.600 4.702 4.177 5.068 . 0 0 "[ . 1 . 2 . 3]" 3
311 1 28 VAL MG2 1 40 SER H . . 5.700 3.472 2.773 3.818 . 0 0 "[ . 1 . 2 . 3]" 3
312 1 28 VAL MG2 1 40 SER HA . . 7.300 4.722 4.263 5.001 . 0 0 "[ . 1 . 2 . 3]" 3
313 1 28 VAL MG2 1 40 SER HB2 . . 4.800 2.318 1.952 3.733 . 0 0 "[ . 1 . 2 . 3]" 3
314 1 28 VAL MG2 1 40 SER HB3 . . 4.700 3.615 3.364 3.782 . 0 0 "[ . 1 . 2 . 3]" 3
315 1 29 PRO HA 1 29 PRO HB3 . . 2.900 2.302 2.301 2.304 . 0 0 "[ . 1 . 2 . 3]" 3
316 1 29 PRO HA 1 29 PRO HG3 . . 3.900 3.880 3.878 3.881 . 0 0 "[ . 1 . 2 . 3]" 3
317 1 29 PRO HA 1 30 TRP H . . 2.800 2.152 2.148 2.160 . 0 0 "[ . 1 . 2 . 3]" 3
318 1 29 PRO HA 1 30 TRP HB2 . . 5.500 4.577 4.536 4.620 . 0 0 "[ . 1 . 2 . 3]" 3
319 1 29 PRO HA 1 30 TRP HB3 . . 5.600 4.554 4.493 4.642 . 0 0 "[ . 1 . 2 . 3]" 3
320 1 29 PRO HA 1 37 GLN HA . . 3.600 3.072 2.797 3.320 . 0 0 "[ . 1 . 2 . 3]" 3
321 1 29 PRO HB2 1 29 PRO HD2 . . 3.600 3.853 3.852 3.854 0.254 13 0 "[ . 1 . 2 . 3]" 3
322 1 29 PRO HB2 1 29 PRO HD3 . . 4.200 4.124 4.123 4.125 . 0 0 "[ . 1 . 2 . 3]" 3
323 1 29 PRO HB2 1 30 TRP H . . 4.100 3.902 3.825 3.971 . 0 0 "[ . 1 . 2 . 3]" 3
324 1 29 PRO HB3 1 29 PRO HD2 . . 3.700 4.038 4.037 4.039 0.339 6 0 "[ . 1 . 2 . 3]" 3
325 1 29 PRO HB3 1 29 PRO HD3 . . 3.900 3.534 3.533 3.535 . 0 0 "[ . 1 . 2 . 3]" 3
326 1 29 PRO HB3 1 37 GLN HA . . 5.600 5.366 5.083 5.623 0.023 15 0 "[ . 1 . 2 . 3]" 3
327 1 29 PRO HG2 1 30 TRP H . . 5.400 5.431 5.408 5.448 0.048 26 0 "[ . 1 . 2 . 3]" 3
328 1 29 PRO HD2 1 29 PRO HG3 . . 3.100 2.868 2.867 2.870 . 0 0 "[ . 1 . 2 . 3]" 3
329 1 29 PRO HG3 1 30 TRP H . . 6.300 5.809 5.786 5.829 . 0 0 "[ . 1 . 2 . 3]" 3
330 1 29 PRO HD2 1 30 TRP H . . 6.200 5.360 5.317 5.404 . 0 0 "[ . 1 . 2 . 3]" 3
331 1 30 TRP H 1 30 TRP HB2 . . 3.800 3.212 3.022 3.315 . 0 0 "[ . 1 . 2 . 3]" 3
332 1 30 TRP H 1 30 TRP HB3 . . 3.700 2.681 2.584 2.762 . 0 0 "[ . 1 . 2 . 3]" 3
333 1 30 TRP H 1 30 TRP HD1 . . 5.500 5.089 5.015 5.148 . 0 0 "[ . 1 . 2 . 3]" 3
334 1 30 TRP H 1 30 TRP HE3 . . 5.000 4.876 4.722 4.941 . 0 0 "[ . 1 . 2 . 3]" 3
335 1 30 TRP H 1 31 ASP H . . 4.800 4.132 3.456 4.422 . 0 0 "[ . 1 . 2 . 3]" 3
336 1 30 TRP H 1 37 GLN H . . 5.500 4.112 3.955 4.329 . 0 0 "[ . 1 . 2 . 3]" 3
337 1 30 TRP H 1 37 GLN HA . . 3.000 2.022 1.912 2.211 . 0 0 "[ . 1 . 2 . 3]" 3
338 1 30 TRP H 1 37 GLN HB3 . . 5.200 3.667 3.475 3.879 . 0 0 "[ . 1 . 2 . 3]" 3
339 1 30 TRP H 1 38 ILE H . . 3.500 3.347 3.127 3.523 0.023 15 0 "[ . 1 . 2 . 3]" 3
340 1 30 TRP H 1 38 ILE MG . . 6.500 4.653 4.312 5.133 . 0 0 "[ . 1 . 2 . 3]" 3
341 1 30 TRP H 1 38 ILE MD . . 7.300 5.906 5.707 6.030 . 0 0 "[ . 1 . 2 . 3]" 3
342 1 30 TRP HA 1 30 TRP HD1 . . 4.700 4.666 4.628 4.758 0.058 19 0 "[ . 1 . 2 . 3]" 3
343 1 30 TRP HA 1 30 TRP HE3 . . 5.000 2.070 1.876 2.155 . 0 0 "[ . 1 . 2 . 3]" 3
344 1 30 TRP HA 1 30 TRP HE1 . . 6.200 5.881 5.829 5.959 . 0 0 "[ . 1 . 2 . 3]" 3
345 1 30 TRP HA 1 31 ASP H . . 3.400 2.837 2.587 3.413 0.013 30 0 "[ . 1 . 2 . 3]" 3
346 1 30 TRP HA 1 31 ASP HB2 . . 4.600 3.971 3.854 4.028 . 0 0 "[ . 1 . 2 . 3]" 3
347 1 30 TRP HA 1 31 ASP HB3 . . 5.200 5.056 4.919 5.272 0.072 19 0 "[ . 1 . 2 . 3]" 3
348 1 30 TRP HA 1 38 ILE MG . . 6.000 3.943 3.594 4.432 . 0 0 "[ . 1 . 2 . 3]" 3
349 1 30 TRP HA 1 38 ILE MD . . 7.300 4.978 4.703 5.156 . 0 0 "[ . 1 . 2 . 3]" 3
350 1 30 TRP HB2 1 30 TRP HD1 . . 3.800 3.601 3.515 3.632 . 0 0 "[ . 1 . 2 . 3]" 3
351 1 30 TRP HB2 1 30 TRP HE3 . . 3.400 2.968 2.917 3.106 . 0 0 "[ . 1 . 2 . 3]" 3
352 1 30 TRP HB2 1 30 TRP HE1 . . 5.400 5.292 5.256 5.305 . 0 0 "[ . 1 . 2 . 3]" 3
353 1 30 TRP HB2 1 31 ASP H . . 3.900 3.634 3.338 3.768 . 0 0 "[ . 1 . 2 . 3]" 3
354 1 30 TRP HB2 1 31 ASP HA . . 6.300 5.672 5.613 5.688 . 0 0 "[ . 1 . 2 . 3]" 3
355 1 30 TRP HB2 1 32 GLY H . . 5.000 5.024 4.802 5.091 0.091 20 0 "[ . 1 . 2 . 3]" 3
356 1 30 TRP HB2 1 37 GLN H . . 5.200 4.842 4.749 4.975 . 0 0 "[ . 1 . 2 . 3]" 3
357 1 30 TRP HB2 1 37 GLN HA . . 5.000 3.248 3.104 3.369 . 0 0 "[ . 1 . 2 . 3]" 3
358 1 30 TRP HB2 1 38 ILE H . . 5.300 2.035 1.976 2.111 . 0 0 "[ . 1 . 2 . 3]" 3
359 1 30 TRP HB2 1 38 ILE HB . . 5.100 1.987 1.902 2.123 . 0 0 "[ . 1 . 2 . 3]" 3
360 1 30 TRP HB2 1 38 ILE MG . . 4.300 2.234 1.958 2.726 . 0 0 "[ . 1 . 2 . 3]" 3
361 1 30 TRP HB2 1 38 ILE MD . . 5.800 3.523 3.322 3.668 . 0 0 "[ . 1 . 2 . 3]" 3
362 1 30 TRP HB3 1 30 TRP HD1 . . 3.500 2.605 2.602 2.613 . 0 0 "[ . 1 . 2 . 3]" 3
363 1 30 TRP HB3 1 30 TRP HE3 . . 4.100 4.167 4.159 4.169 0.069 2 0 "[ . 1 . 2 . 3]" 3
364 1 30 TRP HB3 1 31 ASP H . . 3.900 3.047 2.014 3.519 . 0 0 "[ . 1 . 2 . 3]" 3
365 1 30 TRP HB3 1 31 ASP HA . . 5.900 4.516 4.188 4.658 . 0 0 "[ . 1 . 2 . 3]" 3
366 1 30 TRP HB3 1 32 GLY H . . 5.600 3.855 3.678 4.240 . 0 0 "[ . 1 . 2 . 3]" 3
367 1 30 TRP HB3 1 37 GLN H . . 5.800 3.208 3.093 3.464 . 0 0 "[ . 1 . 2 . 3]" 3
368 1 30 TRP HB3 1 37 GLN HA . . 5.100 2.396 2.237 2.709 . 0 0 "[ . 1 . 2 . 3]" 3
369 1 30 TRP HB3 1 38 ILE H . . 5.200 2.266 2.074 2.615 . 0 0 "[ . 1 . 2 . 3]" 3
370 1 30 TRP HB3 1 38 ILE HB . . 4.600 2.603 2.502 2.696 . 0 0 "[ . 1 . 2 . 3]" 3
371 1 30 TRP HB3 1 38 ILE MG . . 4.600 3.546 3.293 3.844 . 0 0 "[ . 1 . 2 . 3]" 3
372 1 30 TRP HB3 1 38 ILE MD . . 6.400 3.695 3.525 3.822 . 0 0 "[ . 1 . 2 . 3]" 3
373 1 30 TRP HD1 1 31 ASP H . . 3.800 3.127 2.245 3.525 . 0 0 "[ . 1 . 2 . 3]" 3
374 1 30 TRP HD1 1 31 ASP HA . . 5.300 4.678 4.598 4.830 . 0 0 "[ . 1 . 2 . 3]" 3
375 1 30 TRP HD1 1 31 ASP HB2 . . 6.100 5.855 5.143 6.160 0.060 20 0 "[ . 1 . 2 . 3]" 3
376 1 30 TRP HD1 1 31 ASP HB3 . . 5.900 5.670 4.974 5.968 0.068 8 0 "[ . 1 . 2 . 3]" 3
377 1 30 TRP HD1 1 32 GLY H . . 4.500 2.569 2.421 3.005 . 0 0 "[ . 1 . 2 . 3]" 3
378 1 30 TRP HD1 1 32 GLY HA2 . . 5.200 4.405 4.256 4.512 . 0 0 "[ . 1 . 2 . 3]" 3
379 1 30 TRP HD1 1 32 GLY HA3 . . 4.500 3.177 3.074 3.430 . 0 0 "[ . 1 . 2 . 3]" 3
380 1 30 TRP HD1 1 33 CYS H . . 4.800 1.928 1.881 1.957 . 0 0 "[ . 1 . 2 . 3]" 3
381 1 30 TRP HD1 1 33 CYS HB3 . . 6.300 4.200 3.969 4.439 . 0 0 "[ . 1 . 2 . 3]" 3
382 1 30 TRP HD1 1 37 GLN HA . . 5.000 4.718 4.455 5.083 0.083 13 0 "[ . 1 . 2 . 3]" 3
383 1 30 TRP HD1 1 38 ILE H . . 5.900 4.333 4.116 4.631 . 0 0 "[ . 1 . 2 . 3]" 3
384 1 30 TRP HD1 1 38 ILE MG . . 5.900 4.577 4.450 4.708 . 0 0 "[ . 1 . 2 . 3]" 3
385 1 30 TRP HD1 1 38 ILE MD . . 5.100 2.545 2.156 2.789 . 0 0 "[ . 1 . 2 . 3]" 3
386 1 30 TRP HE3 1 32 GLY H . . 5.900 5.624 4.809 5.937 0.037 11 0 "[ . 1 . 2 . 3]" 3
387 1 30 TRP HE3 1 38 ILE H . . 5.800 4.939 4.842 5.068 . 0 0 "[ . 1 . 2 . 3]" 3
388 1 30 TRP HE3 1 38 ILE HB . . 4.300 4.105 3.931 4.327 0.027 19 0 "[ . 1 . 2 . 3]" 3
389 1 30 TRP HE3 1 38 ILE MG . . 5.500 3.515 3.203 3.861 . 0 0 "[ . 1 . 2 . 3]" 3
390 1 30 TRP HE3 1 38 ILE MD . . 5.900 4.381 4.034 4.658 . 0 0 "[ . 1 . 2 . 3]" 3
391 1 30 TRP HE1 1 31 ASP H . . 5.300 4.045 3.987 4.139 . 0 0 "[ . 1 . 2 . 3]" 3
392 1 30 TRP HE1 1 32 GLY H . . 5.300 3.354 2.679 3.719 . 0 0 "[ . 1 . 2 . 3]" 3
393 1 30 TRP HE1 1 32 GLY HA2 . . 5.300 3.684 3.643 3.823 . 0 0 "[ . 1 . 2 . 3]" 3
394 1 30 TRP HE1 1 32 GLY HA3 . . 4.000 1.951 1.915 2.086 . 0 0 "[ . 1 . 2 . 3]" 3
395 1 30 TRP HE1 1 33 CYS H . . 6.300 3.642 3.540 3.812 . 0 0 "[ . 1 . 2 . 3]" 3
396 1 30 TRP HZ3 1 31 ASP H . . 6.300 5.103 4.523 6.343 0.043 6 0 "[ . 1 . 2 . 3]" 3
397 1 31 ASP H 1 31 ASP HA . . 3.100 2.835 2.680 2.906 . 0 0 "[ . 1 . 2 . 3]" 3
398 1 31 ASP H 1 31 ASP HB2 . . 3.300 3.014 2.843 3.286 . 0 0 "[ . 1 . 2 . 3]" 3
399 1 31 ASP H 1 31 ASP HB3 . . 3.500 3.171 2.961 3.624 0.124 19 0 "[ . 1 . 2 . 3]" 3
400 1 31 ASP H 1 32 GLY H . . 3.200 2.818 2.140 3.061 . 0 0 "[ . 1 . 2 . 3]" 3
401 1 31 ASP H 1 32 GLY HA2 . . 4.600 4.688 4.480 4.779 0.179 20 0 "[ . 1 . 2 . 3]" 3
402 1 31 ASP H 1 32 GLY HA3 . . 5.200 4.110 4.015 4.218 . 0 0 "[ . 1 . 2 . 3]" 3
403 1 31 ASP H 1 33 CYS H . . 4.600 3.667 2.195 4.319 . 0 0 "[ . 1 . 2 . 3]" 3
404 1 31 ASP H 1 36 GLY HA3 . . 5.700 4.867 3.904 5.339 . 0 0 "[ . 1 . 2 . 3]" 3
405 1 31 ASP H 1 37 GLN HA . . 5.400 4.999 3.975 5.429 0.029 14 0 "[ . 1 . 2 . 3]" 3
406 1 31 ASP H 1 38 ILE H . . 5.400 5.145 4.429 5.492 0.092 7 0 "[ . 1 . 2 . 3]" 3
407 1 31 ASP H 1 38 ILE HB . . 6.300 4.510 3.987 4.795 . 0 0 "[ . 1 . 2 . 3]" 3
408 1 31 ASP H 1 38 ILE MG . . 7.000 5.154 4.904 5.487 . 0 0 "[ . 1 . 2 . 3]" 3
409 1 31 ASP H 1 38 ILE MD . . 7.300 4.465 4.107 4.799 . 0 0 "[ . 1 . 2 . 3]" 3
410 1 31 ASP HA 1 31 ASP HB2 . . 2.700 2.712 2.660 2.795 0.095 19 0 "[ . 1 . 2 . 3]" 3
411 1 31 ASP HA 1 32 GLY H . . 5.100 2.928 2.604 3.648 . 0 0 "[ . 1 . 2 . 3]" 3
412 1 31 ASP HA 1 32 GLY HA3 . . 5.400 4.956 4.746 5.417 0.017 30 0 "[ . 1 . 2 . 3]" 3
413 1 31 ASP HA 1 33 CYS H . . 4.300 4.001 3.608 4.211 . 0 0 "[ . 1 . 2 . 3]" 3
414 1 31 ASP HB2 1 32 GLY H . . 4.700 4.237 3.100 4.704 0.004 23 0 "[ . 1 . 2 . 3]" 3
415 1 31 ASP HB2 1 32 GLY HA2 . . 6.100 5.680 5.177 5.903 . 0 0 "[ . 1 . 2 . 3]" 3
416 1 31 ASP HB2 1 33 CYS H . . 6.300 5.902 4.882 6.350 0.050 24 0 "[ . 1 . 2 . 3]" 3
417 1 31 ASP HB3 1 32 GLY H . . 4.600 3.796 2.399 4.373 . 0 0 "[ . 1 . 2 . 3]" 3
418 1 31 ASP HB3 1 32 GLY HA2 . . 5.300 4.387 3.680 4.717 . 0 0 "[ . 1 . 2 . 3]" 3
419 1 31 ASP HB3 1 33 CYS H . . 5.800 5.557 4.414 6.052 0.252 24 0 "[ . 1 . 2 . 3]" 3
420 1 32 GLY H 1 32 GLY HA2 . . 2.900 2.869 2.760 2.917 0.017 24 0 "[ . 1 . 2 . 3]" 3
421 1 32 GLY H 1 32 GLY HA3 . . 3.100 2.541 2.245 2.687 . 0 0 "[ . 1 . 2 . 3]" 3
422 1 32 GLY H 1 33 CYS H . . 3.600 2.010 1.639 2.779 . 0 0 "[ . 1 . 2 . 3]" 3
423 1 32 GLY H 1 37 GLN H . . 6.300 4.570 3.872 6.026 . 0 0 "[ . 1 . 2 . 3]" 3
424 1 32 GLY HA2 1 33 CYS H . . 3.600 3.554 3.433 3.599 . 0 0 "[ . 1 . 2 . 3]" 3
425 1 32 GLY HA3 1 33 CYS H . . 3.600 3.053 2.958 3.268 . 0 0 "[ . 1 . 2 . 3]" 3
426 1 33 CYS H 1 33 CYS HB2 . . 3.900 2.107 2.075 2.164 . 0 0 "[ . 1 . 2 . 3]" 3
427 1 33 CYS H 1 33 CYS HB3 . . 4.000 3.194 3.065 3.374 . 0 0 "[ . 1 . 2 . 3]" 3
428 1 33 CYS H 1 34 LYS H . . 4.500 4.611 4.570 4.627 0.127 19 0 "[ . 1 . 2 . 3]" 3
429 1 33 CYS H 1 35 ALA H . . 4.700 4.665 4.549 4.777 0.077 18 0 "[ . 1 . 2 . 3]" 3
430 1 33 CYS H 1 36 GLY H . . 4.000 3.590 3.453 3.699 . 0 0 "[ . 1 . 2 . 3]" 3
431 1 33 CYS H 1 36 GLY HA2 . . 4.600 2.686 2.623 2.733 . 0 0 "[ . 1 . 2 . 3]" 3
432 1 33 CYS H 1 36 GLY HA3 . . 4.300 4.435 4.374 4.482 0.182 23 0 "[ . 1 . 2 . 3]" 3
433 1 33 CYS HA 1 34 LYS HA . . 5.700 4.313 4.309 4.322 . 0 0 "[ . 1 . 2 . 3]" 3
434 1 33 CYS HA 1 35 ALA H . . 4.400 4.085 3.947 4.260 . 0 0 "[ . 1 . 2 . 3]" 3
435 1 33 CYS HB2 1 35 ALA H . . 4.300 3.796 3.654 3.970 . 0 0 "[ . 1 . 2 . 3]" 3
436 1 33 CYS HB2 1 37 GLN HE21 . . 4.900 3.894 3.430 4.528 . 0 0 "[ . 1 . 2 . 3]" 3
437 1 33 CYS HB3 1 34 LYS H . . 5.500 2.822 2.682 2.969 . 0 0 "[ . 1 . 2 . 3]" 3
438 1 33 CYS HB3 1 35 ALA H . . 4.600 2.150 2.072 2.236 . 0 0 "[ . 1 . 2 . 3]" 3
439 1 33 CYS HB3 1 37 GLN HE21 . . 4.700 3.379 2.995 3.855 . 0 0 "[ . 1 . 2 . 3]" 3
440 1 34 LYS HA 1 34 LYS HB2 . . 3.100 2.830 2.727 2.970 . 0 0 "[ . 1 . 2 . 3]" 3
441 1 34 LYS HA 1 34 LYS HB3 . . 3.000 2.874 2.705 2.961 . 0 0 "[ . 1 . 2 . 3]" 3
442 1 34 LYS HA 1 34 LYS HG2 . . 3.800 2.351 1.933 3.468 . 0 0 "[ . 1 . 2 . 3]" 3
443 1 34 LYS HA 1 34 LYS HG3 . . 3.500 2.988 1.944 3.483 . 0 0 "[ . 1 . 2 . 3]" 3
444 1 34 LYS HA 1 34 LYS QD . . 4.900 3.298 2.447 4.008 . 0 0 "[ . 1 . 2 . 3]" 3
445 1 34 LYS HA 1 34 LYS QE . . 5.900 3.373 2.137 4.576 . 0 0 "[ . 1 . 2 . 3]" 3
446 1 34 LYS HA 1 35 ALA H . . 3.800 3.516 3.488 3.534 . 0 0 "[ . 1 . 2 . 3]" 3
447 1 34 LYS HA 1 35 ALA HA . . 5.000 4.531 4.514 4.546 . 0 0 "[ . 1 . 2 . 3]" 3
448 1 34 LYS HB2 1 35 ALA H . . 3.700 3.580 3.272 3.737 0.037 23 0 "[ . 1 . 2 . 3]" 3
449 1 34 LYS HB3 1 35 ALA H . . 3.700 3.432 3.204 3.714 0.014 3 0 "[ . 1 . 2 . 3]" 3
450 1 34 LYS HG2 1 35 ALA H . . 6.200 5.170 4.885 5.574 . 0 0 "[ . 1 . 2 . 3]" 3
451 1 34 LYS HG3 1 35 ALA H . . 6.100 5.392 4.940 5.638 . 0 0 "[ . 1 . 2 . 3]" 3
452 1 34 LYS QE 1 35 ALA HA . . 7.300 5.636 4.022 6.514 . 0 0 "[ . 1 . 2 . 3]" 3
453 1 35 ALA H 1 35 ALA HA . . 3.100 2.941 2.938 2.943 . 0 0 "[ . 1 . 2 . 3]" 3
454 1 35 ALA H 1 35 ALA MB . . 3.300 2.313 2.220 2.437 . 0 0 "[ . 1 . 2 . 3]" 3
455 1 35 ALA H 1 36 GLY H . . 3.500 2.423 2.269 2.584 . 0 0 "[ . 1 . 2 . 3]" 3
456 1 35 ALA H 1 36 GLY HA2 . . 5.800 4.341 4.277 4.396 . 0 0 "[ . 1 . 2 . 3]" 3
457 1 35 ALA H 1 36 GLY HA3 . . 5.200 4.869 4.812 4.941 . 0 0 "[ . 1 . 2 . 3]" 3
458 1 35 ALA H 1 37 GLN H . . 4.400 3.313 2.935 3.513 . 0 0 "[ . 1 . 2 . 3]" 3
459 1 35 ALA H 1 37 GLN HB3 . . 6.300 5.655 5.565 5.788 . 0 0 "[ . 1 . 2 . 3]" 3
460 1 35 ALA HA 1 36 GLY H . . 3.900 3.080 2.980 3.197 . 0 0 "[ . 1 . 2 . 3]" 3
461 1 35 ALA HA 1 36 GLY HA2 . . 5.000 5.005 4.947 5.054 0.054 13 0 "[ . 1 . 2 . 3]" 3
462 1 35 ALA HA 1 36 GLY HA3 . . 4.500 4.463 4.427 4.485 . 0 0 "[ . 1 . 2 . 3]" 3
463 1 35 ALA HA 1 37 GLN H . . 5.600 4.850 4.503 5.031 . 0 0 "[ . 1 . 2 . 3]" 3
464 1 35 ALA MB 1 36 GLY H . . 4.500 3.617 3.524 3.690 . 0 0 "[ . 1 . 2 . 3]" 3
465 1 35 ALA MB 1 37 GLN HB3 . . 6.300 3.768 3.535 3.927 . 0 0 "[ . 1 . 2 . 3]" 3
466 1 35 ALA MB 1 37 GLN HG2 . . 5.900 2.039 1.931 2.214 . 0 0 "[ . 1 . 2 . 3]" 3
467 1 35 ALA MB 1 37 GLN HE21 . . 4.600 3.598 3.492 3.748 . 0 0 "[ . 1 . 2 . 3]" 3
468 1 35 ALA MB 1 37 GLN HE22 . . 6.500 4.372 4.239 4.576 . 0 0 "[ . 1 . 2 . 3]" 3
469 1 36 GLY H 1 36 GLY HA2 . . 3.100 2.259 2.245 2.270 . 0 0 "[ . 1 . 2 . 3]" 3
470 1 36 GLY H 1 36 GLY HA3 . . 2.900 2.711 2.675 2.781 . 0 0 "[ . 1 . 2 . 3]" 3
471 1 36 GLY H 1 37 GLN H . . 3.000 2.981 2.720 3.094 0.094 20 0 "[ . 1 . 2 . 3]" 3
472 1 36 GLY HA2 1 37 GLN H . . 3.400 2.811 2.730 3.009 . 0 0 "[ . 1 . 2 . 3]" 3
473 1 36 GLY HA3 1 37 GLN H . . 3.600 3.629 3.581 3.643 0.043 24 0 "[ . 1 . 2 . 3]" 3
474 1 36 GLY HA3 1 37 GLN HB3 . . 5.300 4.833 4.731 4.937 . 0 0 "[ . 1 . 2 . 3]" 3
475 1 37 GLN H 1 37 GLN HB2 . . 4.000 3.881 3.842 3.933 . 0 0 "[ . 1 . 2 . 3]" 3
476 1 37 GLN H 1 37 GLN HB3 . . 3.700 3.455 3.321 3.526 . 0 0 "[ . 1 . 2 . 3]" 3
477 1 37 GLN H 1 38 ILE H . . 4.200 4.093 4.027 4.155 . 0 0 "[ . 1 . 2 . 3]" 3
478 1 37 GLN H 1 38 ILE HA . . 4.600 4.464 4.408 4.563 . 0 0 "[ . 1 . 2 . 3]" 3
479 1 37 GLN H 1 38 ILE MG . . 7.000 5.701 5.545 5.826 . 0 0 "[ . 1 . 2 . 3]" 3
480 1 37 GLN H 1 38 ILE MD . . 6.400 5.108 4.769 5.243 . 0 0 "[ . 1 . 2 . 3]" 3
481 1 37 GLN HA 1 37 GLN HB3 . . 3.100 2.410 2.382 2.447 . 0 0 "[ . 1 . 2 . 3]" 3
482 1 37 GLN HA 1 37 GLN HG2 . . 4.200 4.104 4.074 4.143 . 0 0 "[ . 1 . 2 . 3]" 3
483 1 37 GLN HA 1 37 GLN HG3 . . 3.700 3.541 3.526 3.555 . 0 0 "[ . 1 . 2 . 3]" 3
484 1 37 GLN HA 1 37 GLN HE22 . . 5.700 5.714 5.610 5.747 0.047 29 0 "[ . 1 . 2 . 3]" 3
485 1 37 GLN HA 1 38 ILE H . . 2.900 2.206 2.204 2.209 . 0 0 "[ . 1 . 2 . 3]" 3
486 1 37 GLN HA 1 38 ILE MG . . 5.500 4.227 4.021 4.503 . 0 0 "[ . 1 . 2 . 3]" 3
487 1 37 GLN HB2 1 37 GLN HE22 . . 4.200 4.001 3.890 4.107 . 0 0 "[ . 1 . 2 . 3]" 3
488 1 37 GLN HB2 1 38 ILE H . . 3.500 3.502 3.455 3.547 0.047 17 0 "[ . 1 . 2 . 3]" 3
489 1 37 GLN HB2 1 38 ILE HA . . 5.800 4.799 4.724 4.827 . 0 0 "[ . 1 . 2 . 3]" 3
490 1 37 GLN HB2 1 38 ILE MG . . 7.300 5.119 5.031 5.294 . 0 0 "[ . 1 . 2 . 3]" 3
491 1 37 GLN HB3 1 38 ILE H . . 4.200 4.286 4.233 4.337 0.137 13 0 "[ . 1 . 2 . 3]" 3
492 1 37 GLN HB3 1 38 ILE HA . . 6.300 5.899 5.870 5.919 . 0 0 "[ . 1 . 2 . 3]" 3
493 1 37 GLN HE21 1 37 GLN HG2 . . 3.400 3.383 3.327 3.439 0.039 19 0 "[ . 1 . 2 . 3]" 3
494 1 37 GLN HE22 1 37 GLN HG2 . . 4.000 4.056 4.026 4.087 0.087 19 0 "[ . 1 . 2 . 3]" 3
495 1 37 GLN HG2 1 38 ILE H . . 6.300 5.680 5.634 5.703 . 0 0 "[ . 1 . 2 . 3]" 3
496 1 37 GLN HG2 1 38 ILE HA . . 6.300 6.277 6.131 6.381 0.081 20 0 "[ . 1 . 2 . 3]" 3
497 1 37 GLN HE21 1 37 GLN HG3 . . 3.600 2.144 2.116 2.186 . 0 0 "[ . 1 . 2 . 3]" 3
498 1 37 GLN HE22 1 37 GLN HG3 . . 3.900 3.462 3.451 3.479 . 0 0 "[ . 1 . 2 . 3]" 3
499 1 37 GLN HE21 1 39 ALA MB . . 5.800 4.675 4.575 4.751 . 0 0 "[ . 1 . 2 . 3]" 3
500 1 37 GLN HE22 1 39 ALA MB . . 5.100 3.956 3.670 4.134 . 0 0 "[ . 1 . 2 . 3]" 3
501 1 38 ILE H 1 38 ILE HB . . 4.100 2.512 2.389 2.616 . 0 0 "[ . 1 . 2 . 3]" 3
502 1 38 ILE H 1 38 ILE MG . . 3.400 2.381 2.136 2.623 . 0 0 "[ . 1 . 2 . 3]" 3
503 1 38 ILE H 1 38 ILE MD . . 5.100 4.107 3.990 4.196 . 0 0 "[ . 1 . 2 . 3]" 3
504 1 38 ILE H 1 39 ALA H . . 4.600 4.546 4.394 4.578 . 0 0 "[ . 1 . 2 . 3]" 3
505 1 38 ILE HB 1 38 ILE MD . . 3.500 2.091 1.966 2.146 . 0 0 "[ . 1 . 2 . 3]" 3
506 1 38 ILE MG 1 40 SER H . . 7.300 3.729 3.470 4.128 . 0 0 "[ . 1 . 2 . 3]" 3
507 1 38 ILE MG 1 40 SER HA . . 7.300 4.388 3.978 4.703 . 0 0 "[ . 1 . 2 . 3]" 3
508 1 38 ILE MG 1 40 SER HB2 . . 6.600 2.880 2.343 4.130 . 0 0 "[ . 1 . 2 . 3]" 3
509 1 38 ILE MG 1 40 SER HB3 . . 6.400 3.944 3.259 4.141 . 0 0 "[ . 1 . 2 . 3]" 3
510 1 38 ILE MD 1 39 ALA H . . 7.300 3.999 3.635 4.412 . 0 0 "[ . 1 . 2 . 3]" 3
511 1 39 ALA H 1 39 ALA MB . . 3.600 2.082 1.964 2.222 . 0 0 "[ . 1 . 2 . 3]" 3
512 1 40 SER H 1 40 SER HB2 . . 3.800 2.815 2.556 3.593 . 0 0 "[ . 1 . 2 . 3]" 3
513 1 40 SER H 1 40 SER HB3 . . 4.300 3.772 3.548 3.947 . 0 0 "[ . 1 . 2 . 3]" 3
514 1 40 SER H 1 41 SER H . . 4.800 4.362 4.311 4.401 . 0 0 "[ . 1 . 2 . 3]" 3
515 1 40 SER HA 1 40 SER HB2 . . 3.100 3.013 2.762 3.052 . 0 0 "[ . 1 . 2 . 3]" 3
516 1 40 SER HA 1 40 SER HB3 . . 3.100 2.615 2.272 2.797 . 0 0 "[ . 1 . 2 . 3]" 3
517 1 40 SER HA 1 41 SER H . . 2.800 2.723 2.569 2.857 0.057 7 0 "[ . 1 . 2 . 3]" 3
518 1 40 SER HB2 1 41 SER H . . 3.600 3.362 2.120 3.607 0.007 19 0 "[ . 1 . 2 . 3]" 3
519 1 40 SER HB3 1 41 SER H . . 3.500 2.091 1.911 3.127 . 0 0 "[ . 1 . 2 . 3]" 3
520 1 41 SER H 1 41 SER HB2 . . 3.600 2.733 2.038 3.693 0.093 5 0 "[ . 1 . 2 . 3]" 3
521 1 41 SER H 1 41 SER HB3 . . 3.700 3.296 2.030 3.764 0.064 4 0 "[ . 1 . 2 . 3]" 3
522 1 41 SER H 1 42 PRO QD . . 5.700 3.777 3.243 4.272 . 0 0 "[ . 1 . 2 . 3]" 3
523 1 41 SER H 1 43 ARG H . . 6.300 6.308 6.115 6.497 0.197 17 0 "[ . 1 . 2 . 3]" 3
524 1 41 SER HA 1 42 PRO HB2 . . 5.700 5.506 5.470 5.569 . 0 0 "[ . 1 . 2 . 3]" 3
525 1 41 SER HA 1 42 PRO HB3 . . 6.300 5.163 4.999 5.342 . 0 0 "[ . 1 . 2 . 3]" 3
526 1 41 SER HA 1 42 PRO QG . . 7.300 3.912 3.837 4.035 . 0 0 "[ . 1 . 2 . 3]" 3
527 1 41 SER HA 1 42 PRO QD . . 6.000 1.953 1.865 2.084 . 0 0 "[ . 1 . 2 . 3]" 3
528 1 41 SER HA 1 43 ARG H . . 4.500 4.244 3.999 4.474 . 0 0 "[ . 1 . 2 . 3]" 3
529 1 41 SER HB2 1 42 PRO QD . . 6.400 4.057 2.799 4.400 . 0 0 "[ . 1 . 2 . 3]" 3
530 1 41 SER HB3 1 42 PRO QD . . 7.300 3.724 2.650 4.389 . 0 0 "[ . 1 . 2 . 3]" 3
531 1 42 PRO HA 1 42 PRO HB3 . . 2.700 2.303 2.302 2.304 . 0 0 "[ . 1 . 2 . 3]" 3
532 1 42 PRO HA 1 43 ARG H . . 3.800 3.538 3.533 3.541 . 0 0 "[ . 1 . 2 . 3]" 3
533 1 42 PRO HA 1 43 ARG HG3 . . 6.300 5.473 3.790 6.389 0.089 11 0 "[ . 1 . 2 . 3]" 3
534 1 42 PRO HA 1 44 THR H . . 5.000 4.628 4.531 5.149 0.149 26 0 "[ . 1 . 2 . 3]" 3
535 1 42 PRO HB2 1 43 ARG H . . 4.500 2.771 2.579 2.954 . 0 0 "[ . 1 . 2 . 3]" 3
536 1 42 PRO HB2 1 43 ARG HB2 . . 6.300 4.421 3.825 4.989 . 0 0 "[ . 1 . 2 . 3]" 3
537 1 42 PRO HB2 1 43 ARG HB3 . . 5.600 5.244 5.111 5.417 . 0 0 "[ . 1 . 2 . 3]" 3
538 1 42 PRO HB2 1 43 ARG HG2 . . 4.300 3.135 2.443 4.364 0.064 3 0 "[ . 1 . 2 . 3]" 3
539 1 42 PRO HB2 1 43 ARG HG3 . . 6.100 3.557 2.554 4.363 . 0 0 "[ . 1 . 2 . 3]" 3
540 1 42 PRO HB2 1 43 ARG HD2 . . 6.100 4.630 4.290 4.892 . 0 0 "[ . 1 . 2 . 3]" 3
541 1 42 PRO HB2 1 44 THR H . . 5.800 5.133 4.293 5.530 . 0 0 "[ . 1 . 2 . 3]" 3
542 1 42 PRO HB3 1 43 ARG H . . 5.000 3.920 3.810 4.023 . 0 0 "[ . 1 . 2 . 3]" 3
543 1 42 PRO HB3 1 43 ARG HD2 . . 6.300 6.275 5.962 6.379 0.079 7 0 "[ . 1 . 2 . 3]" 3
544 1 42 PRO HB3 1 44 THR H . . 6.300 6.019 5.430 6.409 0.109 3 0 "[ . 1 . 2 . 3]" 3
545 1 42 PRO QG 1 43 ARG H . . 7.000 2.354 2.248 2.474 . 0 0 "[ . 1 . 2 . 3]" 3
546 1 42 PRO QG 1 43 ARG HB2 . . 5.500 4.058 3.803 4.270 . 0 0 "[ . 1 . 2 . 3]" 3
547 1 42 PRO QG 1 43 ARG HB3 . . 6.900 5.341 5.238 5.509 . 0 0 "[ . 1 . 2 . 3]" 3
548 1 42 PRO QG 1 43 ARG HG2 . . 7.300 3.846 2.617 5.533 . 0 0 "[ . 1 . 2 . 3]" 3
549 1 42 PRO QG 1 43 ARG HG3 . . 7.300 3.982 3.370 4.471 . 0 0 "[ . 1 . 2 . 3]" 3
550 1 42 PRO QD 1 43 ARG H . . 6.200 2.444 2.336 2.574 . 0 0 "[ . 1 . 2 . 3]" 3
551 1 42 PRO QD 1 43 ARG HB3 . . 7.300 5.794 5.581 6.023 . 0 0 "[ . 1 . 2 . 3]" 3
552 1 42 PRO QD 1 43 ARG HG2 . . 7.300 4.903 3.815 6.099 . 0 0 "[ . 1 . 2 . 3]" 3
553 1 42 PRO QD 1 43 ARG HG3 . . 6.700 5.192 4.682 5.793 . 0 0 "[ . 1 . 2 . 3]" 3
554 1 43 ARG H 1 43 ARG HB2 . . 4.000 2.658 2.342 2.914 . 0 0 "[ . 1 . 2 . 3]" 3
555 1 43 ARG H 1 43 ARG HB3 . . 3.800 3.718 3.561 3.913 0.113 19 0 "[ . 1 . 2 . 3]" 3
556 1 43 ARG H 1 43 ARG HG2 . . 4.200 2.937 2.091 4.183 . 0 0 "[ . 1 . 2 . 3]" 3
557 1 43 ARG H 1 43 ARG HG3 . . 4.000 3.375 2.585 3.863 . 0 0 "[ . 1 . 2 . 3]" 3
558 1 43 ARG H 1 43 ARG HD3 . . 6.300 4.849 4.306 5.585 . 0 0 "[ . 1 . 2 . 3]" 3
559 1 43 ARG H 1 44 THR H . . 3.900 3.086 1.696 4.033 0.133 13 0 "[ . 1 . 2 . 3]" 3
560 1 43 ARG H 1 45 GLU H . . 5.200 4.328 2.963 5.126 . 0 0 "[ . 1 . 2 . 3]" 3
561 1 43 ARG HA 1 43 ARG HG2 . . 3.700 2.770 2.445 3.063 . 0 0 "[ . 1 . 2 . 3]" 3
562 1 43 ARG HA 1 43 ARG HG3 . . 3.800 3.562 2.795 3.882 0.082 30 0 "[ . 1 . 2 . 3]" 3
563 1 43 ARG HA 1 43 ARG HD2 . . 4.600 4.300 3.863 4.689 0.089 19 0 "[ . 1 . 2 . 3]" 3
564 1 43 ARG HA 1 43 ARG HD3 . . 4.600 3.423 2.417 4.482 . 0 0 "[ . 1 . 2 . 3]" 3
565 1 43 ARG HA 1 44 THR H . . 3.300 2.728 2.357 3.572 0.272 26 0 "[ . 1 . 2 . 3]" 3
566 1 43 ARG HA 1 45 GLU H . . 4.000 3.616 3.048 4.215 0.215 18 0 "[ . 1 . 2 . 3]" 3
567 1 43 ARG HB2 1 43 ARG HD2 . . 4.100 3.606 2.443 4.147 0.047 5 0 "[ . 1 . 2 . 3]" 3
568 1 43 ARG HB2 1 43 ARG HD3 . . 4.400 3.308 2.820 3.545 . 0 0 "[ . 1 . 2 . 3]" 3
569 1 43 ARG HB2 1 44 THR H . . 5.400 4.189 2.807 4.589 . 0 0 "[ . 1 . 2 . 3]" 3
570 1 43 ARG HB2 1 45 GLU H . . 5.700 3.481 2.279 4.244 . 0 0 "[ . 1 . 2 . 3]" 3
571 1 43 ARG HB2 1 45 GLU HB3 . . 5.400 4.146 2.546 5.246 . 0 0 "[ . 1 . 2 . 3]" 3
572 1 43 ARG HB3 1 43 ARG HD2 . . 3.400 3.307 2.949 3.478 0.078 27 0 "[ . 1 . 2 . 3]" 3
573 1 43 ARG HB3 1 43 ARG HD3 . . 4.000 2.299 2.110 2.621 . 0 0 "[ . 1 . 2 . 3]" 3
574 1 43 ARG HB3 1 44 THR H . . 5.400 4.295 3.953 4.507 . 0 0 "[ . 1 . 2 . 3]" 3
575 1 43 ARG HB3 1 45 GLU H . . 6.300 3.325 2.889 3.723 . 0 0 "[ . 1 . 2 . 3]" 3
576 1 43 ARG HB3 1 45 GLU HB3 . . 4.300 3.510 2.829 3.748 . 0 0 "[ . 1 . 2 . 3]" 3
577 1 43 ARG HB3 1 45 GLU HG2 . . 4.800 3.693 2.480 4.821 0.021 19 0 "[ . 1 . 2 . 3]" 3
578 1 43 ARG HG2 1 44 THR H . . 5.200 4.964 4.215 5.247 0.047 18 0 "[ . 1 . 2 . 3]" 3
579 1 43 ARG HG3 1 44 THR H . . 6.300 5.461 4.675 6.023 . 0 0 "[ . 1 . 2 . 3]" 3
580 1 43 ARG HG3 1 45 GLU H . . 6.300 5.349 4.546 5.781 . 0 0 "[ . 1 . 2 . 3]" 3
581 1 43 ARG HG3 1 45 GLU HB3 . . 6.100 5.596 4.405 6.140 0.040 9 0 "[ . 1 . 2 . 3]" 3
582 1 43 ARG HG3 1 45 GLU HG2 . . 6.300 5.285 4.078 5.947 . 0 0 "[ . 1 . 2 . 3]" 3
583 1 43 ARG HD3 1 45 GLU HB2 . . 6.300 6.133 5.831 6.382 0.082 13 0 "[ . 1 . 2 . 3]" 3
584 1 43 ARG HD3 1 45 GLU HB3 . . 5.500 4.564 4.241 5.186 . 0 0 "[ . 1 . 2 . 3]" 3
585 1 44 THR H 1 44 THR HB . . 3.500 2.819 2.253 3.624 0.124 17 0 "[ . 1 . 2 . 3]" 3
586 1 44 THR H 1 44 THR MG . . 4.700 3.790 3.687 4.048 . 0 0 "[ . 1 . 2 . 3]" 3
587 1 44 THR H 1 45 GLU H . . 3.300 2.863 2.625 3.094 . 0 0 "[ . 1 . 2 . 3]" 3
588 1 44 THR H 1 45 GLU HA . . 5.500 4.878 4.565 5.304 . 0 0 "[ . 1 . 2 . 3]" 3
589 1 44 THR H 1 46 ASP H . . 5.000 4.714 4.018 5.015 0.015 21 0 "[ . 1 . 2 . 3]" 3
590 1 44 THR HA 1 44 THR MG . . 3.500 2.353 2.262 2.482 . 0 0 "[ . 1 . 2 . 3]" 3
591 1 44 THR HA 1 45 GLU H . . 4.300 3.048 2.892 3.246 . 0 0 "[ . 1 . 2 . 3]" 3
592 1 44 THR HA 1 46 ASP H . . 4.100 3.118 2.882 3.289 . 0 0 "[ . 1 . 2 . 3]" 3
593 1 44 THR HB 1 45 GLU H . . 4.200 4.090 3.791 4.279 0.079 21 0 "[ . 1 . 2 . 3]" 3
594 1 44 THR MG 1 45 GLU H . . 5.900 4.293 4.140 4.361 . 0 0 "[ . 1 . 2 . 3]" 3
595 1 44 THR MG 1 45 GLU HB3 . . 7.300 5.964 5.691 6.064 . 0 0 "[ . 1 . 2 . 3]" 3
596 1 44 THR MG 1 46 ASP H . . 6.500 3.981 3.615 4.344 . 0 0 "[ . 1 . 2 . 3]" 3
597 1 44 THR MG 1 46 ASP HB2 . . 7.300 5.533 5.306 5.855 . 0 0 "[ . 1 . 2 . 3]" 3
598 1 44 THR MG 1 46 ASP HB3 . . 7.300 5.622 4.903 5.984 . 0 0 "[ . 1 . 2 . 3]" 3
599 1 45 GLU H 1 45 GLU HA . . 3.000 2.719 2.645 2.788 . 0 0 "[ . 1 . 2 . 3]" 3
600 1 45 GLU H 1 45 GLU HB2 . . 3.500 3.535 3.516 3.557 0.057 27 0 "[ . 1 . 2 . 3]" 3
601 1 45 GLU H 1 45 GLU HB3 . . 3.200 2.381 2.277 2.533 . 0 0 "[ . 1 . 2 . 3]" 3
602 1 45 GLU H 1 45 GLU HG2 . . 3.600 2.352 2.123 2.550 . 0 0 "[ . 1 . 2 . 3]" 3
603 1 45 GLU H 1 45 GLU HG3 . . 3.500 3.290 2.904 3.548 0.048 5 0 "[ . 1 . 2 . 3]" 3
604 1 45 GLU H 1 46 ASP H . . 3.200 2.765 2.593 2.918 . 0 0 "[ . 1 . 2 . 3]" 3
605 1 45 GLU H 1 46 ASP HA . . 5.800 5.279 5.145 5.390 . 0 0 "[ . 1 . 2 . 3]" 3
606 1 45 GLU H 1 46 ASP HB2 . . 6.000 4.762 4.536 5.006 . 0 0 "[ . 1 . 2 . 3]" 3
607 1 45 GLU H 1 46 ASP HB3 . . 6.300 6.062 5.449 6.395 0.095 17 0 "[ . 1 . 2 . 3]" 3
608 1 45 GLU HA 1 45 GLU HB2 . . 2.900 2.440 2.370 2.528 . 0 0 "[ . 1 . 2 . 3]" 3
609 1 45 GLU HA 1 45 GLU HG2 . . 3.800 3.841 3.818 3.853 0.053 30 0 "[ . 1 . 2 . 3]" 3
610 1 45 GLU HA 1 45 GLU HG3 . . 3.600 3.644 3.622 3.666 0.066 28 0 "[ . 1 . 2 . 3]" 3
611 1 45 GLU HA 1 46 ASP H . . 4.200 3.525 3.442 3.570 . 0 0 "[ . 1 . 2 . 3]" 3
612 1 45 GLU HA 1 46 ASP HA . . 6.000 4.524 4.460 4.595 . 0 0 "[ . 1 . 2 . 3]" 3
613 1 45 GLU HB2 1 45 GLU HG2 . . 3.100 3.045 3.034 3.054 . 0 0 "[ . 1 . 2 . 3]" 3
614 1 45 GLU HB2 1 45 GLU HG3 . . 3.100 2.598 2.539 2.642 . 0 0 "[ . 1 . 2 . 3]" 3
615 1 45 GLU HB2 1 46 ASP H . . 4.500 4.125 3.875 4.331 . 0 0 "[ . 1 . 2 . 3]" 3
616 1 45 GLU HB3 1 45 GLU HG2 . . 2.700 2.419 2.383 2.470 . 0 0 "[ . 1 . 2 . 3]" 3
617 1 45 GLU HB3 1 45 GLU HG3 . . 3.000 3.045 3.034 3.056 0.056 5 0 "[ . 1 . 2 . 3]" 3
618 1 45 GLU HB3 1 46 ASP H . . 4.300 4.096 3.986 4.234 . 0 0 "[ . 1 . 2 . 3]" 3
619 1 45 GLU HG2 1 46 ASP H . . 5.500 2.917 2.651 3.214 . 0 0 "[ . 1 . 2 . 3]" 3
620 1 45 GLU HG2 1 46 ASP HA . . 6.300 4.999 4.584 5.353 . 0 0 "[ . 1 . 2 . 3]" 3
621 1 45 GLU HG3 1 46 ASP H . . 4.500 2.492 2.039 3.036 . 0 0 "[ . 1 . 2 . 3]" 3
622 1 45 GLU HG3 1 46 ASP HA . . 6.200 3.574 3.253 3.936 . 0 0 "[ . 1 . 2 . 3]" 3
623 1 46 ASP H 1 46 ASP HB2 . . 3.400 2.344 2.136 2.739 . 0 0 "[ . 1 . 2 . 3]" 3
624 1 46 ASP H 1 46 ASP HB3 . . 3.600 3.365 2.941 3.703 0.103 30 0 "[ . 1 . 2 . 3]" 3
625 1 54 GLU H 1 68 LEU MD2 . . 7.300 4.493 3.070 5.955 . 0 0 "[ . 1 . 2 . 3]" 3
626 1 54 GLU HB3 1 55 THR H . . 4.800 4.393 2.514 4.723 . 0 0 "[ . 1 . 2 . 3]" 3
627 1 55 THR H 1 55 THR HB . . 3.700 3.328 1.981 3.832 0.132 13 0 "[ . 1 . 2 . 3]" 3
628 1 55 THR H 1 55 THR MG . . 4.000 2.623 1.887 3.251 . 0 0 "[ . 1 . 2 . 3]" 3
629 1 55 THR H 1 56 ALA H . . 3.200 2.370 1.884 3.204 0.004 9 0 "[ . 1 . 2 . 3]" 3
630 1 55 THR H 1 56 ALA MB . . 5.900 3.666 3.162 4.508 . 0 0 "[ . 1 . 2 . 3]" 3
631 1 55 THR HA 1 55 THR MG . . 3.600 2.977 2.117 3.243 . 0 0 "[ . 1 . 2 . 3]" 3
632 1 55 THR HA 1 56 ALA H . . 4.500 3.182 2.694 3.633 . 0 0 "[ . 1 . 2 . 3]" 3
633 1 55 THR HB 1 56 ALA H . . 4.700 4.058 2.527 4.717 0.017 3 0 "[ . 1 . 2 . 3]" 3
634 1 56 ALA H 1 56 ALA MB . . 3.500 2.385 1.942 2.964 . 0 0 "[ . 1 . 2 . 3]" 3
635 1 59 THR H 1 60 ASP H . . 4.900 3.351 1.766 4.669 . 0 0 "[ . 1 . 2 . 3]" 3
636 1 59 THR H 1 61 PHE H . . 4.400 4.197 3.324 4.603 0.203 7 0 "[ . 1 . 2 . 3]" 3
637 1 59 THR HA 1 60 ASP H . . 3.600 3.190 2.159 3.633 0.033 13 0 "[ . 1 . 2 . 3]" 3
638 1 59 THR HA 1 61 PHE H . . 4.000 3.322 3.108 4.161 0.161 13 0 "[ . 1 . 2 . 3]" 3
639 1 59 THR HB 1 60 ASP H . . 3.500 3.016 1.936 3.738 0.238 11 0 "[ . 1 . 2 . 3]" 3
640 1 59 THR HB 1 60 ASP HA . . 4.700 4.279 3.875 4.708 0.008 12 0 "[ . 1 . 2 . 3]" 3
641 1 59 THR HB 1 61 PHE H . . 5.100 4.966 4.545 5.266 0.166 12 0 "[ . 1 . 2 . 3]" 3
642 1 59 THR MG 1 60 ASP H . . 7.300 3.647 1.884 4.391 . 0 0 "[ . 1 . 2 . 3]" 3
643 1 60 ASP H 1 60 ASP HA . . 3.000 2.514 2.205 2.695 . 0 0 "[ . 1 . 2 . 3]" 3
644 1 60 ASP H 1 60 ASP HB2 . . 3.200 2.516 2.015 3.308 0.108 16 0 "[ . 1 . 2 . 3]" 3
645 1 60 ASP H 1 60 ASP HB3 . . 3.900 3.547 3.210 3.934 0.034 21 0 "[ . 1 . 2 . 3]" 3
646 1 60 ASP H 1 61 PHE H . . 3.300 2.919 1.849 3.360 0.060 8 0 "[ . 1 . 2 . 3]" 3
647 1 60 ASP H 1 61 PHE QD . . 8.300 5.475 3.961 6.777 . 0 0 "[ . 1 . 2 . 3]" 3
648 1 60 ASP H 1 62 LEU H . . 6.300 4.996 3.614 6.224 . 0 0 "[ . 1 . 2 . 3]" 3
649 1 60 ASP HA 1 60 ASP HB2 . . 2.900 2.840 2.669 2.937 0.037 7 0 "[ . 1 . 2 . 3]" 3
650 1 60 ASP HA 1 60 ASP HB3 . . 2.900 2.921 2.835 3.028 0.128 8 0 "[ . 1 . 2 . 3]" 3
651 1 60 ASP HA 1 61 PHE H . . 3.600 3.573 3.515 3.635 0.035 8 0 "[ . 1 . 2 . 3]" 3
652 1 60 ASP HA 1 61 PHE HA . . 5.100 4.586 4.542 4.680 . 0 0 "[ . 1 . 2 . 3]" 3
653 1 60 ASP HA 1 61 PHE HB2 . . 5.700 5.344 4.635 5.725 0.025 2 0 "[ . 1 . 2 . 3]" 3
654 1 60 ASP HA 1 61 PHE QD . . 8.300 5.192 3.805 6.268 . 0 0 "[ . 1 . 2 . 3]" 3
655 1 60 ASP HB2 1 61 PHE H . . 3.500 3.314 2.924 3.518 0.018 22 0 "[ . 1 . 2 . 3]" 3
656 1 60 ASP HB2 1 61 PHE QD . . 7.700 4.287 2.958 6.079 . 0 0 "[ . 1 . 2 . 3]" 3
657 1 60 ASP HB3 1 61 PHE H . . 3.400 3.035 2.406 3.452 0.052 12 0 "[ . 1 . 2 . 3]" 3
658 1 60 ASP HB3 1 61 PHE QD . . 8.300 3.040 1.974 4.722 . 0 0 "[ . 1 . 2 . 3]" 3
659 1 61 PHE H 1 61 PHE HB2 . . 3.000 2.415 2.012 3.074 0.074 29 0 "[ . 1 . 2 . 3]" 3
660 1 61 PHE H 1 61 PHE HB3 . . 3.600 3.405 2.948 3.726 0.126 11 0 "[ . 1 . 2 . 3]" 3
661 1 61 PHE H 1 61 PHE QE . . 7.300 5.670 4.885 6.469 . 0 0 "[ . 1 . 2 . 3]" 3
662 1 61 PHE H 1 62 LEU H . . 4.000 2.536 1.900 3.164 . 0 0 "[ . 1 . 2 . 3]" 3
663 1 61 PHE H 1 62 LEU HA . . 6.300 4.792 4.443 5.110 . 0 0 "[ . 1 . 2 . 3]" 3
664 1 61 PHE HA 1 61 PHE HB2 . . 3.000 2.985 2.696 3.077 0.077 25 0 "[ . 1 . 2 . 3]" 3
665 1 61 PHE HA 1 61 PHE HB3 . . 3.000 2.791 2.599 3.054 0.054 29 0 "[ . 1 . 2 . 3]" 3
666 1 61 PHE HA 1 61 PHE QD . . 4.300 2.766 2.363 3.150 . 0 0 "[ . 1 . 2 . 3]" 3
667 1 61 PHE HB2 1 62 LEU H . . 4.000 2.429 1.900 3.448 . 0 0 "[ . 1 . 2 . 3]" 3
668 1 61 PHE HB3 1 62 LEU H . . 3.700 2.374 1.903 3.385 . 0 0 "[ . 1 . 2 . 3]" 3
669 1 61 PHE QD 1 62 LEU H . . 7.700 4.091 3.855 4.513 . 0 0 "[ . 1 . 2 . 3]" 3
670 1 61 PHE QD 1 62 LEU QB . . 9.300 5.450 4.457 6.026 . 0 0 "[ . 1 . 2 . 3]" 3
671 1 61 PHE QE 1 62 LEU H . . 8.300 6.187 5.930 6.609 . 0 0 "[ . 1 . 2 . 3]" 3
672 1 62 LEU H 1 62 LEU HG . . 4.000 3.065 1.938 4.092 0.092 24 0 "[ . 1 . 2 . 3]" 3
673 1 62 LEU H 1 63 SER H . . 5.900 4.330 3.328 4.653 . 0 0 "[ . 1 . 2 . 3]" 3
674 1 62 LEU QB 1 63 SER H . . 5.900 3.200 1.812 3.987 . 0 0 "[ . 1 . 2 . 3]" 3
675 1 62 LEU QD 1 63 SER H . . 8.700 3.522 1.875 4.297 . 0 0 "[ . 1 . 2 . 3]" 3
676 1 62 LEU QD 1 67 TYR H . . 8.700 5.850 4.785 6.393 . 0 0 "[ . 1 . 2 . 3]" 3
677 1 62 LEU QD 1 67 TYR QD . . 10.700 5.939 3.118 6.893 . 0 0 "[ . 1 . 2 . 3]" 3
678 1 64 ILE HA 1 65 ARG H . . 3.600 2.910 2.187 3.639 0.039 3 0 "[ . 1 . 2 . 3]" 3
679 1 65 ARG H 1 65 ARG HB2 . . 3.800 2.463 2.075 3.783 . 0 0 "[ . 1 . 2 . 3]" 3
680 1 65 ARG H 1 65 ARG HB3 . . 4.200 3.366 2.384 4.067 . 0 0 "[ . 1 . 2 . 3]" 3
681 1 65 ARG H 1 65 ARG HG2 . . 4.400 3.901 2.673 4.453 0.053 13 0 "[ . 1 . 2 . 3]" 3
682 1 65 ARG H 1 65 ARG HG3 . . 4.400 4.102 2.236 4.530 0.130 16 0 "[ . 1 . 2 . 3]" 3
683 1 65 ARG H 1 66 VAL H . . 6.300 3.466 1.842 4.602 . 0 0 "[ . 1 . 2 . 3]" 3
684 1 65 ARG H 1 67 TYR QD . . 8.300 5.325 3.571 6.759 . 0 0 "[ . 1 . 2 . 3]" 3
685 1 65 ARG H 1 67 TYR QE . . 8.300 6.063 2.494 7.083 . 0 0 "[ . 1 . 2 . 3]" 3
686 1 65 ARG HA 1 65 ARG HG2 . . 3.600 2.782 2.044 3.689 0.089 12 0 "[ . 1 . 2 . 3]" 3
687 1 65 ARG HA 1 66 VAL H . . 4.100 2.856 2.226 3.651 . 0 0 "[ . 1 . 2 . 3]" 3
688 1 65 ARG HB2 1 67 TYR QD . . 8.000 4.170 2.910 6.533 . 0 0 "[ . 1 . 2 . 3]" 3
689 1 65 ARG HB2 1 67 TYR QE . . 7.100 4.448 2.492 5.572 . 0 0 "[ . 1 . 2 . 3]" 3
690 1 65 ARG HB3 1 66 VAL H . . 4.100 3.210 2.105 4.146 0.046 25 0 "[ . 1 . 2 . 3]" 3
691 1 65 ARG HB3 1 67 TYR QD . . 8.100 3.004 2.011 5.348 . 0 0 "[ . 1 . 2 . 3]" 3
692 1 65 ARG HB3 1 67 TYR QE . . 7.300 3.358 1.986 4.551 . 0 0 "[ . 1 . 2 . 3]" 3
693 1 65 ARG HG2 1 66 VAL H . . 6.300 4.604 3.281 6.007 . 0 0 "[ . 1 . 2 . 3]" 3
694 1 65 ARG HG2 1 67 TYR QD . . 8.300 5.104 2.070 6.434 . 0 0 "[ . 1 . 2 . 3]" 3
695 1 65 ARG HG2 1 67 TYR QE . . 8.300 4.736 2.233 6.345 . 0 0 "[ . 1 . 2 . 3]" 3
696 1 65 ARG QD 1 66 VAL H . . 7.300 4.353 2.055 5.496 . 0 0 "[ . 1 . 2 . 3]" 3
697 1 65 ARG QD 1 67 TYR QD . . 9.300 4.336 2.353 7.013 . 0 0 "[ . 1 . 2 . 3]" 3
698 1 65 ARG QD 1 67 TYR QE . . 9.300 3.619 1.902 6.591 . 0 0 "[ . 1 . 2 . 3]" 3
699 1 66 VAL HA 1 67 TYR H . . 5.700 2.282 2.183 2.878 . 0 0 "[ . 1 . 2 . 3]" 3
700 1 66 VAL HB 1 67 TYR H . . 4.800 4.291 3.201 4.613 . 0 0 "[ . 1 . 2 . 3]" 3
701 1 66 VAL MG1 1 67 TYR H . . 7.300 3.431 2.050 4.349 . 0 0 "[ . 1 . 2 . 3]" 3
702 1 66 VAL MG2 1 67 TYR H . . 7.300 3.817 2.116 4.336 . 0 0 "[ . 1 . 2 . 3]" 3
703 1 67 TYR H 1 67 TYR HB2 . . 3.600 2.554 1.942 3.702 0.102 4 0 "[ . 1 . 2 . 3]" 3
704 1 67 TYR H 1 67 TYR HB3 . . 3.900 3.395 2.695 3.935 0.035 14 0 "[ . 1 . 2 . 3]" 3
705 1 67 TYR H 1 67 TYR QD . . 5.600 3.566 2.218 4.224 . 0 0 "[ . 1 . 2 . 3]" 3
706 1 67 TYR H 1 68 LEU H . . 4.400 2.562 1.862 4.415 0.015 27 0 "[ . 1 . 2 . 3]" 3
707 1 67 TYR H 1 68 LEU HA . . 5.500 4.699 4.402 5.347 . 0 0 "[ . 1 . 2 . 3]" 3
708 1 67 TYR HA 1 67 TYR HB3 . . 3.000 2.774 2.372 2.978 . 0 0 "[ . 1 . 2 . 3]" 3
709 1 67 TYR HA 1 68 LEU H . . 3.800 3.425 2.187 3.642 . 0 0 "[ . 1 . 2 . 3]" 3
710 1 67 TYR HA 1 68 LEU MD2 . . 7.300 5.466 3.644 6.012 . 0 0 "[ . 1 . 2 . 3]" 3
711 1 67 TYR HB2 1 68 LEU H . . 4.200 2.813 2.046 4.170 . 0 0 "[ . 1 . 2 . 3]" 3
712 1 67 TYR HB2 1 70 ALA MB . . 7.000 4.898 3.362 5.677 . 0 0 "[ . 1 . 2 . 3]" 3
713 1 67 TYR HB3 1 68 LEU H . . 3.500 2.691 1.896 3.739 0.239 27 0 "[ . 1 . 2 . 3]" 3
714 1 67 TYR HB3 1 70 ALA H . . 6.300 5.802 3.360 6.298 . 0 0 "[ . 1 . 2 . 3]" 3
715 1 67 TYR HB3 1 70 ALA MB . . 7.300 4.763 3.864 5.521 . 0 0 "[ . 1 . 2 . 3]" 3
716 1 67 TYR QD 1 68 LEU H . . 7.200 4.195 2.442 4.746 . 0 0 "[ . 1 . 2 . 3]" 3
717 1 67 TYR QD 1 70 ALA MB . . 9.300 4.557 2.726 6.356 . 0 0 "[ . 1 . 2 . 3]" 3
718 1 67 TYR QE 1 68 LEU H . . 8.300 6.298 3.802 6.905 . 0 0 "[ . 1 . 2 . 3]" 3
719 1 68 LEU H 1 68 LEU QB . . 3.900 2.172 1.967 2.487 . 0 0 "[ . 1 . 2 . 3]" 3
720 1 68 LEU H 1 68 LEU HG . . 4.300 3.246 2.051 4.402 0.102 4 0 "[ . 1 . 2 . 3]" 3
721 1 68 LEU H 1 68 LEU MD1 . . 4.800 3.723 3.182 3.994 . 0 0 "[ . 1 . 2 . 3]" 3
722 1 68 LEU H 1 68 LEU MD2 . . 5.000 3.078 2.073 4.148 . 0 0 "[ . 1 . 2 . 3]" 3
723 1 68 LEU HA 1 68 LEU MD1 . . 4.500 3.030 1.871 3.900 . 0 0 "[ . 1 . 2 . 3]" 3
724 1 68 LEU HA 1 68 LEU MD2 . . 3.600 2.256 1.886 2.890 . 0 0 "[ . 1 . 2 . 3]" 3
725 1 68 LEU HA 1 70 ALA H . . 4.900 4.348 3.745 4.938 0.038 10 0 "[ . 1 . 2 . 3]" 3
726 1 68 LEU QB 1 70 ALA H . . 6.800 5.033 2.557 5.876 . 0 0 "[ . 1 . 2 . 3]" 3
727 1 68 LEU QB 1 71 GLU H . . 7.300 6.103 3.908 6.550 . 0 0 "[ . 1 . 2 . 3]" 3
728 1 69 GLY HA2 1 70 ALA H . . 3.300 2.685 2.450 3.535 0.235 27 0 "[ . 1 . 2 . 3]" 3
729 1 69 GLY HA2 1 70 ALA MB . . 5.500 4.341 3.791 4.482 . 0 0 "[ . 1 . 2 . 3]" 3
730 1 69 GLY HA2 1 71 GLU H . . 6.200 4.624 4.111 5.838 . 0 0 "[ . 1 . 2 . 3]" 3
731 1 69 GLY HA3 1 70 ALA H . . 3.800 3.603 3.110 3.645 . 0 0 "[ . 1 . 2 . 3]" 3
732 1 69 GLY HA3 1 70 ALA MB . . 5.900 4.368 3.831 4.809 . 0 0 "[ . 1 . 2 . 3]" 3
733 1 70 ALA H 1 70 ALA MB . . 3.400 2.666 2.212 2.909 . 0 0 "[ . 1 . 2 . 3]" 3
734 1 70 ALA H 1 71 GLU H . . 4.100 2.166 1.845 3.861 . 0 0 "[ . 1 . 2 . 3]" 3
735 1 70 ALA H 1 71 GLU HB2 . . 5.400 4.410 3.369 5.402 0.002 19 0 "[ . 1 . 2 . 3]" 3
736 1 70 ALA H 1 71 GLU HB3 . . 5.000 4.833 4.007 5.182 0.182 30 0 "[ . 1 . 2 . 3]" 3
737 1 70 ALA H 1 72 THR MG . . 7.300 4.193 2.549 5.966 . 0 0 "[ . 1 . 2 . 3]" 3
738 1 70 ALA HA 1 71 GLU H . . 3.600 3.628 3.591 3.642 0.042 10 0 "[ . 1 . 2 . 3]" 3
739 1 70 ALA MB 1 71 GLU H . . 3.600 2.420 2.090 2.735 . 0 0 "[ . 1 . 2 . 3]" 3
740 1 70 ALA MB 1 71 GLU HA . . 5.600 3.771 3.606 4.321 . 0 0 "[ . 1 . 2 . 3]" 3
741 1 70 ALA MB 1 71 GLU HB2 . . 7.300 4.483 3.175 5.419 . 0 0 "[ . 1 . 2 . 3]" 3
742 1 70 ALA MB 1 71 GLU HB3 . . 6.700 4.659 3.483 5.432 . 0 0 "[ . 1 . 2 . 3]" 3
743 1 71 GLU H 1 71 GLU HB2 . . 3.500 2.841 2.048 3.728 0.228 9 0 "[ . 1 . 2 . 3]" 3
744 1 71 GLU H 1 71 GLU HB3 . . 3.600 3.137 2.340 3.928 0.328 9 0 "[ . 1 . 2 . 3]" 3
745 1 71 GLU H 1 72 THR H . . 4.500 3.437 2.255 4.540 0.040 12 0 "[ . 1 . 2 . 3]" 3
746 1 71 GLU H 1 72 THR MG . . 7.300 4.219 2.800 5.623 . 0 0 "[ . 1 . 2 . 3]" 3
747 1 71 GLU H 1 74 ARG QD . . 7.300 6.028 4.035 6.513 . 0 0 "[ . 1 . 2 . 3]" 3
748 1 71 GLU HA 1 72 THR H . . 3.600 3.318 2.204 3.646 0.046 29 0 "[ . 1 . 2 . 3]" 3
749 1 71 GLU HB2 1 72 THR H . . 3.800 3.017 1.984 3.841 0.041 28 0 "[ . 1 . 2 . 3]" 3
750 1 71 GLU HB2 1 72 THR MG . . 6.800 4.441 2.938 5.455 . 0 0 "[ . 1 . 2 . 3]" 3
751 1 71 GLU HB2 1 73 THR H . . 4.600 4.381 3.095 4.774 0.174 7 0 "[ . 1 . 2 . 3]" 3
752 1 71 GLU HB3 1 72 THR H . . 4.300 2.958 1.902 4.371 0.071 22 0 "[ . 1 . 2 . 3]" 3
753 1 71 GLU HB3 1 72 THR MG . . 7.300 4.342 2.473 5.913 . 0 0 "[ . 1 . 2 . 3]" 3
754 1 71 GLU QG 1 72 THR H . . 6.900 3.545 1.934 4.492 . 0 0 "[ . 1 . 2 . 3]" 3
755 1 71 GLU QG 1 72 THR MG . . 8.300 4.442 2.139 5.583 . 0 0 "[ . 1 . 2 . 3]" 3
756 1 72 THR H 1 72 THR HB . . 4.300 3.523 2.385 3.938 . 0 0 "[ . 1 . 2 . 3]" 3
757 1 72 THR H 1 72 THR MG . . 4.200 2.607 2.039 3.470 . 0 0 "[ . 1 . 2 . 3]" 3
758 1 72 THR H 1 75 SER H . . 5.200 4.612 1.972 5.251 0.051 28 0 "[ . 1 . 2 . 3]" 3
759 1 72 THR H 1 75 SER QB . . 6.000 4.820 3.172 5.407 . 0 0 "[ . 1 . 2 . 3]" 3
760 1 72 THR HA 1 73 THR H . . 3.300 2.802 2.431 3.351 0.051 7 0 "[ . 1 . 2 . 3]" 3
761 1 72 THR HA 1 74 ARG H . . 4.400 4.099 2.834 4.422 0.022 8 0 "[ . 1 . 2 . 3]" 3
762 1 72 THR HA 1 76 MET H . . 4.800 3.732 2.494 4.809 0.009 5 0 "[ . 1 . 2 . 3]" 3
763 1 72 THR HB 1 73 THR H . . 4.800 4.560 4.322 4.730 . 0 0 "[ . 1 . 2 . 3]" 3
764 1 72 THR MG 1 73 THR H . . 5.300 4.114 2.934 4.414 . 0 0 "[ . 1 . 2 . 3]" 3
765 1 72 THR MG 1 75 SER H . . 7.300 5.061 3.101 5.895 . 0 0 "[ . 1 . 2 . 3]" 3
766 1 72 THR MG 1 76 MET H . . 6.200 4.985 4.398 5.243 . 0 0 "[ . 1 . 2 . 3]" 3
767 1 73 THR H 1 73 THR HB . . 3.700 2.700 2.143 3.510 . 0 0 "[ . 1 . 2 . 3]" 3
768 1 73 THR H 1 73 THR MG . . 4.400 2.986 1.953 3.873 . 0 0 "[ . 1 . 2 . 3]" 3
769 1 73 THR H 1 74 ARG H . . 3.500 2.241 1.861 3.298 . 0 0 "[ . 1 . 2 . 3]" 3
770 1 73 THR H 1 75 SER QB . . 7.300 4.589 3.854 5.526 . 0 0 "[ . 1 . 2 . 3]" 3
771 1 73 THR HA 1 74 ARG H . . 3.600 3.585 3.401 3.632 0.032 24 0 "[ . 1 . 2 . 3]" 3
772 1 73 THR HB 1 74 ARG H . . 4.300 3.378 2.274 4.307 0.007 18 0 "[ . 1 . 2 . 3]" 3
773 1 73 THR HB 1 74 ARG QD . . 7.300 4.185 2.058 6.600 . 0 0 "[ . 1 . 2 . 3]" 3
774 1 73 THR HB 1 76 MET H . . 5.600 5.522 5.156 5.677 0.077 11 0 "[ . 1 . 2 . 3]" 3
775 1 73 THR MG 1 74 ARG H . . 6.000 2.568 1.878 3.402 . 0 0 "[ . 1 . 2 . 3]" 3
776 1 73 THR MG 1 74 ARG HB2 . . 6.600 4.211 2.561 5.277 . 0 0 "[ . 1 . 2 . 3]" 3
777 1 73 THR MG 1 74 ARG HB3 . . 5.500 3.455 2.696 4.398 . 0 0 "[ . 1 . 2 . 3]" 3
778 1 73 THR MG 1 74 ARG QG . . 7.700 3.511 1.955 4.949 . 0 0 "[ . 1 . 2 . 3]" 3
779 1 73 THR MG 1 75 SER QB . . 8.300 5.607 4.298 6.178 . 0 0 "[ . 1 . 2 . 3]" 3
780 1 74 ARG H 1 74 ARG HB2 . . 4.200 3.318 2.279 3.798 . 0 0 "[ . 1 . 2 . 3]" 3
781 1 74 ARG H 1 74 ARG HB3 . . 4.100 3.038 2.171 3.681 . 0 0 "[ . 1 . 2 . 3]" 3
782 1 74 ARG H 1 74 ARG QG . . 5.100 2.491 1.891 3.990 . 0 0 "[ . 1 . 2 . 3]" 3
783 1 74 ARG H 1 75 SER H . . 4.000 2.119 1.814 2.689 . 0 0 "[ . 1 . 2 . 3]" 3
784 1 74 ARG HA 1 74 ARG HB3 . . 3.100 2.524 2.395 3.014 . 0 0 "[ . 1 . 2 . 3]" 3
785 1 74 ARG HA 1 75 SER H . . 3.500 3.514 3.414 3.613 0.113 19 0 "[ . 1 . 2 . 3]" 3
786 1 74 ARG HA 1 75 SER QB . . 5.900 5.111 4.717 5.218 . 0 0 "[ . 1 . 2 . 3]" 3
787 1 74 ARG HA 1 76 MET H . . 4.600 3.883 3.519 4.528 . 0 0 "[ . 1 . 2 . 3]" 3
788 1 74 ARG HB2 1 75 SER H . . 5.300 3.815 2.704 4.261 . 0 0 "[ . 1 . 2 . 3]" 3
789 1 74 ARG HB2 1 75 SER QB . . 7.300 4.570 3.343 5.427 . 0 0 "[ . 1 . 2 . 3]" 3
790 1 74 ARG HB3 1 75 SER H . . 4.200 4.050 3.034 4.240 0.040 28 0 "[ . 1 . 2 . 3]" 3
791 1 74 ARG HB3 1 76 MET H . . 5.500 5.453 4.950 5.585 0.085 17 0 "[ . 1 . 2 . 3]" 3
792 1 74 ARG QG 1 75 SER QB . . 8.300 3.424 2.340 5.691 . 0 0 "[ . 1 . 2 . 3]" 3
793 1 74 ARG QD 1 75 SER H . . 7.300 3.699 2.577 4.830 . 0 0 "[ . 1 . 2 . 3]" 3
794 1 74 ARG QD 1 75 SER QB . . 8.300 4.173 2.121 5.943 . 0 0 "[ . 1 . 2 . 3]" 3
795 1 74 ARG QD 1 76 MET H . . 7.300 5.359 4.268 6.254 . 0 0 "[ . 1 . 2 . 3]" 3
796 1 75 SER HA 1 76 MET H . . 3.300 3.216 3.001 3.458 0.158 21 0 "[ . 1 . 2 . 3]" 3
797 1 75 SER HA 1 76 MET HG2 . . 6.300 6.068 3.777 6.351 0.051 3 0 "[ . 1 . 2 . 3]" 3
798 1 75 SER HA 1 77 GLY H . . 5.200 4.101 3.316 5.259 0.059 29 0 "[ . 1 . 2 . 3]" 3
799 1 75 SER HA 1 78 LEU H . . 5.600 4.865 2.610 5.723 0.123 19 0 "[ . 1 . 2 . 3]" 3
800 1 75 SER QB 1 76 MET H . . 5.200 3.604 3.194 3.998 . 0 0 "[ . 1 . 2 . 3]" 3
801 1 75 SER QB 1 76 MET HA . . 6.100 4.455 3.966 5.061 . 0 0 "[ . 1 . 2 . 3]" 3
802 1 75 SER QB 1 76 MET HB3 . . 7.200 5.746 4.364 6.521 . 0 0 "[ . 1 . 2 . 3]" 3
803 1 75 SER QB 1 77 GLY H . . 6.100 4.742 3.094 5.379 . 0 0 "[ . 1 . 2 . 3]" 3
804 1 75 SER QB 1 80 TYR QE . . 9.300 6.184 2.138 7.527 . 0 0 "[ . 1 . 2 . 3]" 3
805 1 76 MET H 1 76 MET HB3 . . 3.800 3.276 2.092 4.008 0.208 21 0 "[ . 1 . 2 . 3]" 3
806 1 76 MET H 1 76 MET HG2 . . 4.900 3.589 1.938 4.953 0.053 30 0 "[ . 1 . 2 . 3]" 3
807 1 76 MET H 1 76 MET HG3 . . 4.500 3.887 2.413 4.571 0.071 30 0 "[ . 1 . 2 . 3]" 3
808 1 76 MET H 1 77 GLY H . . 4.500 3.255 1.838 4.389 . 0 0 "[ . 1 . 2 . 3]" 3
809 1 76 MET H 1 77 GLY QA . . 7.000 4.759 3.768 5.197 . 0 0 "[ . 1 . 2 . 3]" 3
810 1 76 MET H 1 79 ALA H . . 5.700 5.451 4.502 5.784 0.084 22 0 "[ . 1 . 2 . 3]" 3
811 1 76 MET H 1 80 TYR H . . 6.300 5.579 4.223 6.371 0.071 18 0 "[ . 1 . 2 . 3]" 3
812 1 76 MET H 1 80 TYR QD . . 8.300 5.844 3.602 7.320 . 0 0 "[ . 1 . 2 . 3]" 3
813 1 76 MET HA 1 76 MET HB2 . . 3.000 2.798 2.351 3.060 0.060 19 0 "[ . 1 . 2 . 3]" 3
814 1 76 MET HA 1 76 MET HG2 . . 3.500 2.523 2.000 3.569 0.069 13 0 "[ . 1 . 2 . 3]" 3
815 1 76 MET HA 1 76 MET HG3 . . 4.100 3.278 2.602 4.051 . 0 0 "[ . 1 . 2 . 3]" 3
816 1 76 MET HA 1 77 GLY H . . 3.600 3.569 2.217 3.645 0.045 1 0 "[ . 1 . 2 . 3]" 3
817 1 76 MET HA 1 77 GLY QA . . 6.900 4.275 3.912 4.442 . 0 0 "[ . 1 . 2 . 3]" 3
818 1 76 MET HA 1 78 LEU H . . 5.400 5.047 3.434 5.494 0.094 15 0 "[ . 1 . 2 . 3]" 3
819 1 76 MET HB2 1 77 GLY H . . 5.200 3.168 1.933 4.670 . 0 0 "[ . 1 . 2 . 3]" 3
820 1 76 MET HB3 1 77 GLY H . . 3.900 2.743 1.918 3.935 0.035 29 0 "[ . 1 . 2 . 3]" 3
821 1 76 MET HB3 1 77 GLY QA . . 6.700 3.951 3.441 5.252 . 0 0 "[ . 1 . 2 . 3]" 3
822 1 76 MET HB3 1 78 LEU H . . 5.000 3.894 2.566 5.092 0.092 29 0 "[ . 1 . 2 . 3]" 3
823 1 76 MET HG2 1 77 GLY H . . 6.300 4.204 2.015 5.121 . 0 0 "[ . 1 . 2 . 3]" 3
824 1 76 MET HG3 1 77 GLY H . . 6.300 4.556 2.041 5.625 . 0 0 "[ . 1 . 2 . 3]" 3
825 1 77 GLY H 1 78 LEU H . . 3.900 2.037 1.815 3.354 . 0 0 "[ . 1 . 2 . 3]" 3
826 1 77 GLY H 1 78 LEU HA . . 5.200 4.405 4.080 5.060 . 0 0 "[ . 1 . 2 . 3]" 3
827 1 77 GLY H 1 78 LEU QB . . 5.800 3.980 3.111 5.131 . 0 0 "[ . 1 . 2 . 3]" 3
828 1 77 GLY H 1 78 LEU MD1 . . 5.800 4.574 4.116 4.868 . 0 0 "[ . 1 . 2 . 3]" 3
829 1 77 GLY H 1 80 TYR QD . . 8.300 4.290 3.059 6.291 . 0 0 "[ . 1 . 2 . 3]" 3
830 1 77 GLY H 1 80 TYR QE . . 8.300 5.589 4.146 7.544 . 0 0 "[ . 1 . 2 . 3]" 3
831 1 77 GLY QA 1 78 LEU H . . 4.400 2.817 2.712 2.988 . 0 0 "[ . 1 . 2 . 3]" 3
832 1 77 GLY QA 1 78 LEU HA . . 7.200 4.018 3.993 4.076 . 0 0 "[ . 1 . 2 . 3]" 3
833 1 77 GLY QA 1 78 LEU QB . . 8.300 4.324 3.881 4.821 . 0 0 "[ . 1 . 2 . 3]" 3
834 1 77 GLY QA 1 78 LEU MD1 . . 8.300 5.260 4.943 5.440 . 0 0 "[ . 1 . 2 . 3]" 3
835 1 77 GLY QA 1 78 LEU MD2 . . 8.100 4.557 2.837 5.611 . 0 0 "[ . 1 . 2 . 3]" 3
836 1 77 GLY QA 1 79 ALA H . . 5.400 4.406 3.619 4.763 . 0 0 "[ . 1 . 2 . 3]" 3
837 1 77 GLY QA 1 80 TYR H . . 6.100 4.440 3.669 5.501 . 0 0 "[ . 1 . 2 . 3]" 3
838 1 78 LEU H 1 78 LEU HG . . 4.700 3.869 2.386 4.852 0.152 5 0 "[ . 1 . 2 . 3]" 3
839 1 78 LEU H 1 78 LEU MD1 . . 4.700 3.495 2.808 4.082 . 0 0 "[ . 1 . 2 . 3]" 3
840 1 78 LEU H 1 78 LEU MD2 . . 5.100 3.611 2.331 4.226 . 0 0 "[ . 1 . 2 . 3]" 3
841 1 78 LEU H 1 79 ALA H . . 4.100 2.177 1.901 2.489 . 0 0 "[ . 1 . 2 . 3]" 3
842 1 78 LEU H 1 79 ALA MB . . 5.300 3.942 3.411 4.390 . 0 0 "[ . 1 . 2 . 3]" 3
843 1 78 LEU H 1 80 TYR H . . 5.400 3.381 2.694 3.819 . 0 0 "[ . 1 . 2 . 3]" 3
844 1 78 LEU H 1 80 TYR QD . . 8.300 3.626 2.449 5.424 . 0 0 "[ . 1 . 2 . 3]" 3
845 1 78 LEU HA 1 78 LEU HG . . 3.900 3.764 3.485 4.025 0.125 29 0 "[ . 1 . 2 . 3]" 3
846 1 78 LEU HA 1 78 LEU MD1 . . 4.400 3.651 3.488 3.831 . 0 0 "[ . 1 . 2 . 3]" 3
847 1 78 LEU HA 1 78 LEU MD2 . . 3.400 2.131 1.969 2.518 . 0 0 "[ . 1 . 2 . 3]" 3
848 1 78 LEU HA 1 79 ALA H . . 3.700 3.617 3.562 3.640 . 0 0 "[ . 1 . 2 . 3]" 3
849 1 78 LEU QB 1 79 ALA H . . 5.200 2.647 2.058 3.161 . 0 0 "[ . 1 . 2 . 3]" 3
850 1 78 LEU QB 1 80 TYR H . . 6.200 4.352 3.769 4.661 . 0 0 "[ . 1 . 2 . 3]" 3
851 1 78 LEU QB 1 80 TYR QE . . 9.300 4.492 3.350 5.931 . 0 0 "[ . 1 . 2 . 3]" 3
852 1 78 LEU HG 1 79 ALA H . . 4.700 4.242 3.591 4.769 0.069 21 0 "[ . 1 . 2 . 3]" 3
853 1 78 LEU HG 1 80 TYR H . . 6.300 5.827 4.821 6.375 0.075 15 0 "[ . 1 . 2 . 3]" 3
854 1 78 LEU HG 1 80 TYR QE . . 8.300 5.647 3.831 7.212 . 0 0 "[ . 1 . 2 . 3]" 3
855 1 78 LEU MD1 1 79 ALA H . . 5.500 2.978 1.877 4.632 . 0 0 "[ . 1 . 2 . 3]" 3
856 1 78 LEU MD1 1 80 TYR H . . 7.100 4.569 2.600 5.926 . 0 0 "[ . 1 . 2 . 3]" 3
857 1 78 LEU MD1 1 80 TYR QD . . 9.300 4.813 3.487 6.225 . 0 0 "[ . 1 . 2 . 3]" 3
858 1 78 LEU MD1 1 80 TYR QE . . 9.100 5.131 3.097 6.588 . 0 0 "[ . 1 . 2 . 3]" 3
859 1 78 LEU MD2 1 79 ALA H . . 5.100 3.928 3.482 4.372 . 0 0 "[ . 1 . 2 . 3]" 3
860 1 78 LEU MD2 1 79 ALA HA . . 7.300 4.328 2.906 5.836 . 0 0 "[ . 1 . 2 . 3]" 3
861 1 78 LEU MD2 1 80 TYR H . . 7.300 4.878 4.048 5.816 . 0 0 "[ . 1 . 2 . 3]" 3
862 1 78 LEU MD2 1 80 TYR QD . . 9.300 4.440 3.077 6.533 . 0 0 "[ . 1 . 2 . 3]" 3
863 1 78 LEU MD2 1 80 TYR QE . . 8.300 4.412 2.992 6.276 . 0 0 "[ . 1 . 2 . 3]" 3
864 1 79 ALA H 1 79 ALA MB . . 3.300 2.241 1.962 2.890 . 0 0 "[ . 1 . 2 . 3]" 3
865 1 79 ALA H 1 80 TYR H . . 3.700 2.412 1.791 2.956 . 0 0 "[ . 1 . 2 . 3]" 3
866 1 79 ALA H 1 80 TYR HB3 . . 5.300 4.708 3.938 5.520 0.220 29 0 "[ . 1 . 2 . 3]" 3
867 1 79 ALA H 1 80 TYR QD . . 8.300 3.632 2.529 4.315 . 0 0 "[ . 1 . 2 . 3]" 3
868 1 79 ALA H 1 80 TYR QE . . 8.300 5.204 4.112 6.181 . 0 0 "[ . 1 . 2 . 3]" 3
869 1 79 ALA HA 1 80 TYR H . . 3.700 3.585 3.544 3.639 . 0 0 "[ . 1 . 2 . 3]" 3
870 1 79 ALA MB 1 80 TYR H . . 3.500 2.731 2.285 2.930 . 0 0 "[ . 1 . 2 . 3]" 3
871 1 79 ALA MB 1 80 TYR HA . . 7.300 3.848 3.624 4.360 . 0 0 "[ . 1 . 2 . 3]" 3
872 1 79 ALA MB 1 80 TYR HB2 . . 7.300 5.031 4.510 5.483 . 0 0 "[ . 1 . 2 . 3]" 3
873 1 79 ALA MB 1 80 TYR HB3 . . 7.300 4.477 3.713 5.489 . 0 0 "[ . 1 . 2 . 3]" 3
874 1 79 ALA MB 1 80 TYR QD . . 8.000 4.067 2.393 4.887 . 0 0 "[ . 1 . 2 . 3]" 3
875 1 79 ALA MB 1 80 TYR QE . . 9.300 5.338 2.724 6.515 . 0 0 "[ . 1 . 2 . 3]" 3
876 1 80 TYR H 1 80 TYR HB2 . . 3.400 3.177 2.529 3.523 0.123 29 0 "[ . 1 . 2 . 3]" 3
877 1 80 TYR H 1 80 TYR HB3 . . 3.800 2.546 1.952 3.987 0.187 29 0 "[ . 1 . 2 . 3]" 3
878 1 80 TYR H 1 80 TYR QD . . 5.600 2.398 2.047 2.984 . 0 0 "[ . 1 . 2 . 3]" 3
879 1 80 TYR H 1 80 TYR QE . . 7.100 4.423 3.643 5.138 . 0 0 "[ . 1 . 2 . 3]" 3
880 1 80 TYR HA 1 80 TYR HB2 . . 3.000 2.613 2.354 3.083 0.083 29 0 "[ . 1 . 2 . 3]" 3
881 1 80 TYR HA 1 80 TYR HB3 . . 2.900 2.616 2.384 2.763 . 0 0 "[ . 1 . 2 . 3]" 3
882 1 80 TYR HA 1 80 TYR QD . . 4.200 3.389 2.231 3.747 . 0 0 "[ . 1 . 2 . 3]" 3
883 1 80 TYR HA 1 80 TYR QE . . 6.300 5.405 4.575 5.725 . 0 0 "[ . 1 . 2 . 3]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 15
_Distance_constraint_stats_list.Viol_count 402
_Distance_constraint_stats_list.Viol_total 4988.813
_Distance_constraint_stats_list.Viol_max 1.016
_Distance_constraint_stats_list.Viol_rms 0.2488
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3695
_Distance_constraint_stats_list.Viol_average_violations_only 0.4137
_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 7 TYR 18.103 0.761 17 29 "[************ **-+*************]"
1 9 THR 18.103 0.761 17 29 "[************ **-+*************]"
1 15 GLN 35.924 0.792 11 27 "[**********+****** * -********]"
1 17 VAL 35.924 0.792 11 27 "[**********+****** * -********]"
1 20 CYS 35.133 1.016 24 28 "[-*********** ******* **+******]"
1 24 VAL 35.133 1.016 24 28 "[-*********** ******* **+******]"
1 26 GLU 26.544 0.874 2 9 "[ + .* * -*. *2 * . * *3]"
1 28 VAL 15.815 0.808 15 5 "[ . - 1* *+ 2 . * 3]"
1 30 TRP 16.719 0.726 8 9 "[* *. +*1 . * *.* -*3]"
1 33 CYS 18.055 0.761 11 14 "[****. * 1+ **.* * * *- *3]"
1 36 GLY 34.775 0.761 11 18 "[****. ***1+ **.* * ***- **3]"
1 38 ILE 15.815 0.808 15 5 "[ . - 1* *+ 2 . * 3]"
1 40 SER 26.544 0.874 2 9 "[ + .* * -*. *2 * . * *3]"
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 7 TYR O 1 9 THR N . . 2.400 3.003 2.531 3.161 0.761 17 29 "[************ **-+*************]" 4
2 1 15 GLN O 1 17 VAL H . . 1.800 2.351 1.994 2.592 0.792 11 16 "[ * **- 1+ **** * **** **]" 4
3 1 15 GLN O 1 17 VAL N . . 2.400 3.047 2.844 3.155 0.755 23 27 "[***************** * -+*******]" 4
4 1 20 CYS SG 1 24 VAL H . . 1.800 2.249 1.895 2.491 0.691 6 11 "[ **.+ 1* .*** 2 ** * -]" 4
5 1 20 CYS SG 1 24 VAL N . . 2.400 3.122 2.884 3.416 1.016 24 28 "[-*********** ******* **+******]" 4
6 1 26 GLU H 1 40 SER O . . 1.800 1.963 1.746 2.424 0.624 2 4 "[ + . * . *2 . - 3]" 4
7 1 26 GLU N 1 40 SER O . . 2.400 2.755 2.474 3.274 0.874 2 7 "[ + .* * - . *2 . * *3]" 4
8 1 28 VAL H 1 38 ILE O . . 1.800 1.914 1.741 2.361 0.561 15 1 "[ . 1 + 2 . 3]" 4
9 1 28 VAL N 1 38 ILE O . . 2.400 2.806 2.633 3.208 0.808 15 5 "[ . - 1* *+ 2 . * 3]" 4
10 1 30 TRP H 1 36 GLY O . . 1.800 1.902 1.741 2.184 0.384 8 0 "[ . 1 . 2 . 3]" 4
11 1 30 TRP N 1 36 GLY O . . 2.400 2.847 2.684 3.126 0.726 8 9 "[* *. +*1 . * *.* -*3]" 4
12 1 33 CYS O 1 36 GLY H . . 1.800 1.917 1.751 2.211 0.411 11 0 "[ . 1 . 2 . 3]" 4
13 1 33 CYS O 1 36 GLY N . . 2.400 2.878 2.722 3.161 0.761 11 14 "[****. * 1+ **.* * * *- *3]" 4
14 1 26 GLU O 1 40 SER H . . 1.800 1.886 1.723 2.291 0.491 14 0 "[ . 1 . 2 . 3]" 4
15 1 26 GLU O 1 40 SER N . . 2.400 2.651 2.482 3.010 0.610 14 2 "[ . 1 +. 2 - . 3]" 4
stop_
save_
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