NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374126 |
1e7j   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e7j
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 173
_Distance_constraint_stats_list.Viol_count 238
_Distance_constraint_stats_list.Viol_total 920.707
_Distance_constraint_stats_list.Viol_max 1.741
_Distance_constraint_stats_list.Viol_rms 0.1836
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0532
_Distance_constraint_stats_list.Viol_average_violations_only 0.3869
_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
2 1 DC 0.024 0.024 10 0 "[ . 1]"
2 2 DG 6.358 0.619 4 8 "[***+. *-**]"
2 3 DA 7.910 0.676 5 6 "[-** + * *]"
2 4 DT 7.311 0.676 5 6 "[-** + * *]"
2 5 DA 0.666 0.302 8 0 "[ . 1]"
2 6 DT 0.812 0.451 8 0 "[ . 1]"
2 7 DT 7.964 1.379 9 2 "[ . -+1]"
2 8 DA 9.853 1.379 9 4 "[ - . **+1]"
2 9 DA 3.405 0.712 7 1 "[ . + 1]"
2 10 DG 1.308 0.516 8 1 "[ . + 1]"
2 11 DA 9.243 0.960 8 10 [*******+-*]
2 12 DG 8.673 0.986 2 7 "[*+***- * 1]"
2 13 DC 2.430 0.479 7 0 "[ . 1]"
2 14 DC 2.430 0.479 7 0 "[ . 1]"
3 1 DG 5.699 0.887 3 7 "[**+*. -**]"
3 2 DG 0.000 0.000 . 0 "[ . 1]"
3 3 DC 7.175 0.541 4 10 [***+**-***]
3 4 DT 7.143 0.986 2 7 "[*+**** - 1]"
3 5 DC 6.060 1.097 7 5 "[ *.-+* *]"
3 6 DA 27.209 1.741 4 10 [***+****-*]
3 7 DA 22.391 1.741 4 10 [*-*+******]
3 8 DT 2.694 0.414 8 0 "[ . 1]"
3 9 DA 1.280 0.286 2 0 "[ . 1]"
3 10 DT 0.417 0.140 3 0 "[ . 1]"
3 11 DC 5.457 0.619 4 8 "[***+. *-**]"
3 12 DG 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 1 DC H5 2 1 DC H6 2.800 . 2.800 2.492 2.487 2.496 . 0 0 "[ . 1]" 1
2 2 1 DC H1' 2 1 DC H6 5.000 . 5.000 3.721 3.699 3.740 . 0 0 "[ . 1]" 1
3 2 1 DC Q2' 2 1 DC H6 2.800 . 2.800 2.578 2.294 2.824 0.024 10 0 "[ . 1]" 1
4 2 1 DC Q5' 2 1 DC H6 5.000 . 5.000 3.783 3.695 3.912 . 0 0 "[ . 1]" 1
5 2 1 DC H3' 2 1 DC Q5' 5.000 . 5.000 2.424 2.416 2.435 . 0 0 "[ . 1]" 1
6 2 2 DG H1' 2 2 DG H8 5.000 . 5.000 3.861 3.857 3.868 . 0 0 "[ . 1]" 1
7 2 2 DG H3' 2 2 DG H8 5.000 . 5.000 4.433 4.382 4.487 . 0 0 "[ . 1]" 1
8 2 2 DG Q2' 2 2 DG H8 2.800 . 2.800 2.412 2.288 2.602 . 0 0 "[ . 1]" 1
9 2 1 DC H1' 2 2 DG H8 5.000 . 5.000 3.629 3.283 3.874 . 0 0 "[ . 1]" 1
10 2 1 DC Q2' 2 2 DG H8 3.500 . 3.500 2.095 2.010 2.217 . 0 0 "[ . 1]" 1
11 2 3 DA H1' 2 3 DA H8 5.000 . 5.000 3.874 3.869 3.879 . 0 0 "[ . 1]" 1
12 2 3 DA H3' 2 3 DA H8 5.000 . 5.000 4.375 4.338 4.477 . 0 0 "[ . 1]" 1
13 2 3 DA Q2' 2 3 DA H8 2.800 . 2.800 2.325 2.213 2.398 . 0 0 "[ . 1]" 1
14 2 2 DG H8 2 3 DA H8 5.000 . 5.000 5.048 4.776 5.294 0.294 2 0 "[ . 1]" 1
15 2 3 DA H8 2 4 DT H6 5.000 . 5.000 5.104 4.862 5.435 0.435 4 0 "[ . 1]" 1
16 2 2 DG Q2' 2 3 DA H8 3.500 . 3.500 2.076 2.044 2.107 . 0 0 "[ . 1]" 1
17 2 3 DA H1' 2 3 DA H2 5.000 . 5.000 4.653 4.639 4.662 . 0 0 "[ . 1]" 1
18 2 3 DA H2 2 4 DT H1' 5.000 . 5.000 5.016 4.755 5.279 0.279 9 0 "[ . 1]" 1
19 2 3 DA H1' 2 3 DA H3' 5.000 . 5.000 3.827 3.770 3.852 . 0 0 "[ . 1]" 1
20 2 3 DA H1' 2 3 DA H4' 3.500 . 3.500 3.088 2.950 3.207 . 0 0 "[ . 1]" 1
21 2 3 DA H1' 2 3 DA H5' 5.000 . 5.000 4.848 4.676 4.978 . 0 0 "[ . 1]" 1
22 2 3 DA H1' 2 3 DA H5'' 5.000 . 5.000 4.734 4.564 4.973 . 0 0 "[ . 1]" 1
23 2 3 DA H1' 2 3 DA Q2' 2.800 . 2.800 2.368 2.358 2.383 . 0 0 "[ . 1]" 1
24 2 4 DT H1' 2 4 DT H6 5.000 . 5.000 3.728 3.719 3.740 . 0 0 "[ . 1]" 1
25 2 4 DT Q2' 2 4 DT H6 3.500 . 3.500 2.197 2.078 2.453 . 0 0 "[ . 1]" 1
26 2 3 DA H1' 2 4 DT H6 3.500 . 3.500 3.989 3.681 4.176 0.676 5 6 "[-** + * *]" 1
27 2 3 DA Q2' 2 4 DT H6 3.500 . 3.500 2.274 2.204 2.419 . 0 0 "[ . 1]" 1
28 2 3 DA H3' 2 4 DT H6 5.000 . 5.000 4.841 4.799 4.892 . 0 0 "[ . 1]" 1
29 2 4 DT H1' 2 4 DT Q2' 3.500 . 3.500 2.314 2.229 2.348 . 0 0 "[ . 1]" 1
30 2 5 DA H1' 2 5 DA H8 5.000 . 5.000 3.873 3.862 3.882 . 0 0 "[ . 1]" 1
31 2 5 DA Q2' 2 5 DA H8 2.800 . 2.800 2.219 2.157 2.293 . 0 0 "[ . 1]" 1
32 2 5 DA H3' 2 5 DA H8 5.000 . 5.000 4.435 4.256 4.503 . 0 0 "[ . 1]" 1
33 2 4 DT H1' 2 5 DA H8 5.000 . 5.000 4.882 4.584 5.302 0.302 8 0 "[ . 1]" 1
34 2 4 DT H6 2 5 DA H8 5.000 . 5.000 4.212 3.833 4.612 . 0 0 "[ . 1]" 1
35 2 4 DT Q2' 2 5 DA H8 3.500 . 3.500 2.255 2.128 2.492 . 0 0 "[ . 1]" 1
36 2 5 DA H1' 2 5 DA H2 5.000 . 5.000 4.652 4.617 4.674 . 0 0 "[ . 1]" 1
37 2 5 DA H2 2 6 DT H1' 5.000 . 5.000 4.617 4.122 4.901 . 0 0 "[ . 1]" 1
38 2 4 DT H3' 2 5 DA H8 5.000 . 5.000 3.731 3.583 3.878 . 0 0 "[ . 1]" 1
39 2 6 DT H1' 2 6 DT H6 5.000 . 5.000 3.728 3.714 3.739 . 0 0 "[ . 1]" 1
40 2 6 DT Q2' 2 6 DT H6 2.800 . 2.800 2.151 2.062 2.322 . 0 0 "[ . 1]" 1
41 2 5 DA H1' 2 6 DT H6 5.000 . 5.000 3.687 3.362 3.930 . 0 0 "[ . 1]" 1
42 2 5 DA Q2' 2 6 DT H6 3.500 . 3.500 2.281 2.203 2.381 . 0 0 "[ . 1]" 1
43 2 5 DA H8 2 6 DT H6 5.000 . 5.000 4.519 4.352 4.609 . 0 0 "[ . 1]" 1
44 2 5 DA H3' 2 6 DT H6 5.000 . 5.000 5.009 4.896 5.137 0.137 5 0 "[ . 1]" 1
45 2 7 DT H1' 2 7 DT H6 5.000 . 5.000 3.482 2.460 3.646 . 0 0 "[ . 1]" 1
46 2 7 DT Q2' 2 7 DT H6 3.500 . 3.500 3.615 2.492 3.975 0.475 7 0 "[ . 1]" 1
47 2 6 DT Q2' 2 7 DT H6 3.500 . 3.500 2.722 2.327 3.951 0.451 8 0 "[ . 1]" 1
48 2 7 DT H6 2 8 DA H8 5.000 . 5.000 4.739 4.021 6.379 1.379 9 1 "[ . +1]" 1
49 2 7 DT H1' 3 6 DA H2 5.000 . 5.000 3.505 2.976 4.835 . 0 0 "[ . 1]" 1
50 2 8 DA H1' 2 8 DA H8 5.000 . 5.000 3.811 3.627 3.916 . 0 0 "[ . 1]" 1
51 2 8 DA Q2' 2 8 DA H8 3.500 . 3.500 3.589 2.998 4.083 0.583 3 1 "[ + . 1]" 1
52 2 8 DA H3' 2 8 DA H8 2.800 . 2.800 2.596 2.018 3.298 0.498 3 0 "[ . 1]" 1
53 2 7 DT Q2' 2 8 DA H8 3.500 . 3.500 2.956 2.276 4.338 0.838 8 1 "[ . + 1]" 1
54 2 7 DT H1' 2 8 DA H8 5.000 . 5.000 5.080 3.394 6.068 1.068 9 1 "[ . +1]" 1
55 2 9 DA H1' 2 9 DA H8 5.000 . 5.000 3.841 3.550 3.898 . 0 0 "[ . 1]" 1
56 2 9 DA Q2' 2 9 DA H8 2.800 . 2.800 2.667 2.234 3.137 0.337 9 0 "[ . 1]" 1
57 2 8 DA H1' 2 9 DA H8 5.000 . 5.000 4.972 3.635 5.712 0.712 7 1 "[ . + 1]" 1
58 2 8 DA Q2' 2 9 DA H8 5.000 . 5.000 2.930 2.300 4.143 . 0 0 "[ . 1]" 1
59 2 10 DG H1' 2 10 DG H8 5.000 . 5.000 3.863 3.757 3.887 . 0 0 "[ . 1]" 1
60 2 10 DG Q2' 2 10 DG H8 2.800 . 2.800 2.222 2.172 2.279 . 0 0 "[ . 1]" 1
61 2 10 DG H3' 2 10 DG H8 5.000 . 5.000 4.436 4.360 4.618 . 0 0 "[ . 1]" 1
62 2 9 DA H1' 2 10 DG H8 5.000 . 5.000 4.049 3.227 5.499 0.499 9 0 "[ . 1]" 1
63 2 9 DA Q2' 2 10 DG H8 5.000 . 5.000 3.007 2.151 5.272 0.272 8 0 "[ . 1]" 1
64 2 11 DA H1' 2 11 DA H8 5.000 . 5.000 3.883 3.880 3.889 . 0 0 "[ . 1]" 1
65 2 11 DA Q2' 2 11 DA H8 2.800 . 2.800 2.292 2.230 2.394 . 0 0 "[ . 1]" 1
66 2 11 DA H3' 2 11 DA H8 3.500 . 3.500 4.396 4.368 4.460 0.960 8 10 [*******+-*] 1
67 2 10 DG H1' 2 11 DA H8 5.000 . 5.000 3.399 3.184 3.586 . 0 0 "[ . 1]" 1
68 2 11 DA H1' 2 11 DA H2 5.000 . 5.000 4.634 4.630 4.639 . 0 0 "[ . 1]" 1
69 2 11 DA H2 2 12 DG H1' 5.000 . 5.000 4.872 4.644 5.103 0.103 9 0 "[ . 1]" 1
70 2 10 DG H3' 2 11 DA H8 5.000 . 5.000 4.583 4.397 4.997 . 0 0 "[ . 1]" 1
71 2 12 DG H1' 2 12 DG H8 5.000 . 5.000 3.866 3.854 3.878 . 0 0 "[ . 1]" 1
72 2 12 DG Q2' 2 12 DG H8 2.800 . 2.800 2.261 2.222 2.305 . 0 0 "[ . 1]" 1
73 2 12 DG H3' 2 12 DG H8 5.000 . 5.000 4.623 4.598 4.654 . 0 0 "[ . 1]" 1
74 2 11 DA Q2' 2 12 DG H8 5.000 . 5.000 2.260 2.185 2.386 . 0 0 "[ . 1]" 1
75 2 11 DA H3' 2 12 DG H8 5.000 . 5.000 4.924 4.800 5.117 0.117 7 0 "[ . 1]" 1
76 2 11 DA H8 2 12 DG H8 5.000 . 5.000 4.433 4.324 4.721 . 0 0 "[ . 1]" 1
77 2 12 DG H8 2 13 DC H5 5.000 . 5.000 4.348 4.029 4.662 . 0 0 "[ . 1]" 1
78 2 12 DG H1' 2 13 DC H5 5.000 . 5.000 3.686 3.544 3.824 . 0 0 "[ . 1]" 1
79 2 13 DC H1' 2 13 DC H6 5.000 . 5.000 3.738 3.729 3.747 . 0 0 "[ . 1]" 1
80 2 13 DC H5 2 13 DC H6 2.800 . 2.800 2.494 2.484 2.499 . 0 0 "[ . 1]" 1
81 2 13 DC Q2' 2 13 DC H6 5.000 . 5.000 2.305 2.156 2.426 . 0 0 "[ . 1]" 1
82 2 13 DC H3' 2 13 DC H6 5.000 . 5.000 4.162 4.070 4.233 . 0 0 "[ . 1]" 1
83 2 12 DG H1' 2 13 DC H6 5.000 . 5.000 3.109 2.912 3.414 . 0 0 "[ . 1]" 1
84 2 12 DG Q2' 2 13 DC H6 5.000 . 5.000 2.602 2.471 2.791 . 0 0 "[ . 1]" 1
85 2 12 DG H3' 2 13 DC H6 5.000 . 5.000 4.369 4.302 4.442 . 0 0 "[ . 1]" 1
86 2 12 DG Q2' 2 13 DC H5 5.000 . 5.000 2.175 2.125 2.231 . 0 0 "[ . 1]" 1
87 2 13 DC H5 2 14 DC H5 5.000 . 5.000 5.243 5.013 5.479 0.479 7 0 "[ . 1]" 1
88 2 14 DC H1' 2 14 DC H6 5.000 . 5.000 3.687 3.666 3.701 . 0 0 "[ . 1]" 1
89 2 14 DC Q2' 2 14 DC H6 5.000 . 5.000 2.006 1.989 2.018 . 0 0 "[ . 1]" 1
90 2 14 DC H5 2 14 DC H6 2.800 . 2.800 2.455 2.452 2.457 . 0 0 "[ . 1]" 1
91 2 14 DC H3' 2 14 DC H6 5.000 . 5.000 4.413 4.385 4.440 . 0 0 "[ . 1]" 1
92 2 13 DC Q2' 2 14 DC H6 5.000 . 5.000 3.196 3.018 3.265 . 0 0 "[ . 1]" 1
93 2 13 DC H5' 2 14 DC H6 5.000 . 5.000 4.422 4.231 4.900 . 0 0 "[ . 1]" 1
94 3 1 DG H1' 3 1 DG H8 5.000 . 5.000 3.812 3.667 3.884 . 0 0 "[ . 1]" 1
95 3 1 DG Q2' 3 1 DG H8 2.800 . 2.800 2.360 2.133 2.643 . 0 0 "[ . 1]" 1
96 3 1 DG Q5' 3 1 DG H8 3.500 . 3.500 3.946 2.689 4.387 0.887 3 7 "[**+*. -**]" 1
97 3 1 DG Q2' 3 1 DG Q5' 3.500 . 3.500 3.065 2.478 3.609 0.109 7 0 "[ . 1]" 1
98 3 2 DG H1' 3 2 DG H8 5.000 . 5.000 3.858 3.777 3.876 . 0 0 "[ . 1]" 1
99 3 2 DG Q2' 3 2 DG H8 3.500 . 3.500 2.148 2.108 2.242 . 0 0 "[ . 1]" 1
100 3 2 DG H3' 3 2 DG H8 5.000 . 5.000 4.445 4.362 4.744 . 0 0 "[ . 1]" 1
101 3 2 DG H8 3 3 DC H5 5.000 . 5.000 3.522 3.394 3.647 . 0 0 "[ . 1]" 1
102 3 2 DG H1' 3 3 DC H5 5.000 . 5.000 4.373 3.570 4.664 . 0 0 "[ . 1]" 1
103 3 3 DC H1' 3 3 DC H6 5.000 . 5.000 3.739 3.731 3.747 . 0 0 "[ . 1]" 1
104 3 3 DC Q2' 3 3 DC H6 3.500 . 3.500 2.252 2.190 2.333 . 0 0 "[ . 1]" 1
105 3 3 DC H5 3 3 DC H6 2.800 . 2.800 2.492 2.490 2.494 . 0 0 "[ . 1]" 1
106 3 2 DG Q2' 3 3 DC H6 5.000 . 5.000 2.276 2.110 2.761 . 0 0 "[ . 1]" 1
107 3 3 DC H1' 3 3 DC H5 5.000 . 5.000 5.539 5.537 5.541 0.541 4 10 [***+**-***] 1
108 3 4 DT H1' 3 4 DT H6 5.000 . 5.000 3.726 3.722 3.734 . 0 0 "[ . 1]" 1
109 3 4 DT Q2' 3 4 DT H6 3.500 . 3.500 2.271 2.099 2.421 . 0 0 "[ . 1]" 1
110 3 4 DT H6 3 5 DC H5 5.000 . 5.000 3.658 3.167 4.081 . 0 0 "[ . 1]" 1
111 3 5 DC H1' 3 5 DC H6 5.000 . 5.000 3.709 3.626 3.761 . 0 0 "[ . 1]" 1
112 3 5 DC Q2' 3 5 DC H6 3.500 . 3.500 2.045 2.009 2.080 . 0 0 "[ . 1]" 1
113 3 5 DC H5 3 5 DC H6 2.800 . 2.800 2.467 2.454 2.484 . 0 0 "[ . 1]" 1
114 3 4 DT Q2' 3 5 DC H6 3.500 . 3.500 2.425 2.182 2.726 . 0 0 "[ . 1]" 1
115 3 4 DT Q2' 3 5 DC H5 5.000 . 5.000 3.115 2.623 3.473 . 0 0 "[ . 1]" 1
116 3 6 DA H1' 3 6 DA H8 5.000 . 5.000 3.855 3.790 3.911 . 0 0 "[ . 1]" 1
117 3 6 DA Q2' 3 6 DA H8 2.800 . 2.800 2.917 2.346 3.645 0.845 5 2 "[ + -1]" 1
118 3 6 DA H3' 3 6 DA H8 5.000 . 5.000 4.082 2.203 4.708 . 0 0 "[ . 1]" 1
119 3 5 DC Q2' 3 6 DA H8 5.000 . 5.000 3.368 2.717 4.226 . 0 0 "[ . 1]" 1
120 3 6 DA H8 3 7 DA H8 5.000 . 5.000 5.453 4.814 6.219 1.219 6 4 "[*- .+ *]" 1
121 3 5 DC H6 3 6 DA H8 5.000 . 5.000 5.570 4.636 6.097 1.097 7 5 "[ *.-+* *]" 1
122 3 7 DA H1' 3 7 DA H8 5.000 . 5.000 3.868 3.856 3.893 . 0 0 "[ . 1]" 1
123 3 7 DA Q2' 3 7 DA H8 2.800 . 2.800 2.163 2.093 2.330 . 0 0 "[ . 1]" 1
124 3 7 DA H3' 3 7 DA H8 5.000 . 5.000 4.394 4.250 4.465 . 0 0 "[ . 1]" 1
125 3 7 DA H5' 3 7 DA H8 5.000 . 5.000 5.030 4.208 5.438 0.438 7 0 "[ . 1]" 1
126 3 6 DA H1' 3 7 DA H8 5.000 . 5.000 4.773 4.016 5.487 0.487 9 0 "[ . 1]" 1
127 3 6 DA Q2' 3 7 DA H8 3.500 . 3.500 2.374 2.157 2.747 . 0 0 "[ . 1]" 1
128 3 6 DA H3' 3 7 DA H8 2.800 . 2.800 3.916 3.422 4.541 1.741 4 10 [***+-*****] 1
129 3 7 DA H8 3 8 DT H6 5.000 . 5.000 4.947 4.668 5.148 0.148 5 0 "[ . 1]" 1
130 3 7 DA H1' 3 7 DA H2 5.000 . 5.000 4.685 4.649 4.719 . 0 0 "[ . 1]" 1
131 3 7 DA H2 3 8 DT H1' 5.000 . 5.000 4.930 4.366 5.103 0.103 10 0 "[ . 1]" 1
132 3 6 DA H2 3 7 DA H2 3.500 . 3.500 3.602 3.096 5.086 1.586 8 1 "[ . + 1]" 1
133 3 7 DA H1' 3 8 DT H1' 5.000 . 5.000 4.523 4.267 4.851 . 0 0 "[ . 1]" 1
134 3 8 DT H1' 3 8 DT H6 5.000 . 5.000 3.718 3.711 3.727 . 0 0 "[ . 1]" 1
135 3 8 DT Q2' 3 8 DT H6 3.500 . 3.500 2.338 2.217 2.500 . 0 0 "[ . 1]" 1
136 3 7 DA Q2' 3 8 DT H6 3.500 . 3.500 2.418 2.222 2.657 . 0 0 "[ . 1]" 1
137 3 7 DA H3' 3 8 DT H6 5.000 . 5.000 5.098 4.903 5.414 0.414 8 0 "[ . 1]" 1
138 3 9 DA H1' 3 9 DA H8 5.000 . 5.000 3.875 3.871 3.880 . 0 0 "[ . 1]" 1
139 3 9 DA Q2' 3 9 DA H8 3.500 . 3.500 2.200 2.171 2.258 . 0 0 "[ . 1]" 1
140 3 9 DA H3' 3 9 DA H8 5.000 . 5.000 4.413 4.354 4.449 . 0 0 "[ . 1]" 1
141 3 8 DT H1' 3 9 DA H8 5.000 . 5.000 5.055 4.905 5.286 0.286 2 0 "[ . 1]" 1
142 3 8 DT Q2' 3 9 DA H8 3.500 . 3.500 2.267 2.215 2.348 . 0 0 "[ . 1]" 1
143 3 8 DT H6 3 9 DA H8 5.000 . 5.000 4.135 3.941 4.718 . 0 0 "[ . 1]" 1
144 3 9 DA H1' 3 9 DA H2 5.000 . 5.000 4.661 4.647 4.672 . 0 0 "[ . 1]" 1
145 3 9 DA H2 3 10 DT H1' 5.000 . 5.000 4.365 4.139 4.510 . 0 0 "[ . 1]" 1
146 3 8 DT H3' 3 9 DA H8 5.000 . 5.000 3.696 3.550 3.841 . 0 0 "[ . 1]" 1
147 3 10 DT H1' 3 10 DT H6 5.000 . 5.000 3.729 3.722 3.732 . 0 0 "[ . 1]" 1
148 3 10 DT Q2' 3 10 DT H6 2.800 . 2.800 2.138 2.099 2.180 . 0 0 "[ . 1]" 1
149 3 9 DA H1' 3 10 DT H6 5.000 . 5.000 3.591 3.458 3.710 . 0 0 "[ . 1]" 1
150 3 9 DA Q2' 3 10 DT H6 3.500 . 3.500 2.278 2.188 2.343 . 0 0 "[ . 1]" 1
151 3 10 DT H6 3 11 DC H5 5.000 . 5.000 3.745 3.682 3.816 . 0 0 "[ . 1]" 1
152 3 9 DA H3' 3 10 DT H6 5.000 . 5.000 5.026 4.883 5.140 0.140 3 0 "[ . 1]" 1
153 3 11 DC H1' 3 11 DC H6 5.000 . 5.000 3.752 3.747 3.759 . 0 0 "[ . 1]" 1
154 3 11 DC Q2' 3 11 DC H6 3.500 . 3.500 2.098 2.077 2.117 . 0 0 "[ . 1]" 1
155 3 11 DC H5 3 11 DC H6 2.800 . 2.800 2.481 2.478 2.485 . 0 0 "[ . 1]" 1
156 3 10 DT H1' 3 11 DC H6 5.000 . 5.000 4.143 3.902 4.245 . 0 0 "[ . 1]" 1
157 3 10 DT Q2' 3 11 DC H6 5.000 . 5.000 2.202 2.126 2.249 . 0 0 "[ . 1]" 1
158 3 12 DG H1' 3 12 DG H8 5.000 . 5.000 3.866 3.857 3.877 . 0 0 "[ . 1]" 1
159 3 12 DG Q2' 3 12 DG H8 2.800 . 2.800 2.513 2.476 2.566 . 0 0 "[ . 1]" 1
160 3 12 DG H3' 3 12 DG H8 5.000 . 5.000 4.502 4.462 4.528 . 0 0 "[ . 1]" 1
161 3 11 DC Q2' 3 12 DG H8 5.000 . 5.000 2.319 2.239 2.516 . 0 0 "[ . 1]" 1
162 2 11 DA H2 3 4 DT H3 3.500 . 3.500 3.219 3.112 3.305 . 0 0 "[ . 1]" 1
163 2 10 DG H1 3 4 DT H3 3.500 . 3.500 3.220 2.882 4.016 0.516 8 1 "[ . + 1]" 1
164 2 6 DT H3 3 7 DA H2 3.500 . 3.500 3.219 3.075 3.392 . 0 0 "[ . 1]" 1
165 2 3 DA H2 3 10 DT H3 3.500 . 3.500 3.101 3.047 3.143 . 0 0 "[ . 1]" 1
166 2 4 DT H3 3 9 DA H2 3.500 . 3.500 3.364 3.221 3.478 . 0 0 "[ . 1]" 1
167 2 5 DA H2 3 8 DT H3 3.500 . 3.500 3.304 3.184 3.504 0.004 9 0 "[ . 1]" 1
168 2 12 DG H1 3 3 DC H5 5.000 . 5.000 5.179 5.098 5.248 0.248 8 0 "[ . 1]" 1
169 2 11 DA H2 2 12 DG H1 5.000 . 5.000 4.570 4.302 4.702 . 0 0 "[ . 1]" 1
170 2 12 DG H1 3 4 DT H1' 5.000 . 5.000 5.661 5.460 5.986 0.986 2 7 "[*+***- * 1]" 1
171 2 10 DG H1 2 11 DA H2 5.000 . 5.000 4.393 3.936 4.772 . 0 0 "[ . 1]" 1
172 2 2 DG H1 2 3 DA H2 5.000 . 5.000 4.376 4.108 4.670 . 0 0 "[ . 1]" 1
173 2 2 DG H1 3 11 DC H5 5.000 . 5.000 5.546 5.291 5.619 0.619 4 8 "[***+. *-**]" 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 641
_Distance_constraint_stats_list.Viol_count 1164
_Distance_constraint_stats_list.Viol_total 3213.958
_Distance_constraint_stats_list.Viol_max 2.570
_Distance_constraint_stats_list.Viol_rms 0.1625
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0501
_Distance_constraint_stats_list.Viol_average_violations_only 0.2761
_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 ASP 0.117 0.117 10 0 "[ . 1]"
1 4 LYS 7.256 0.587 9 2 "[ - . +1]"
1 5 PRO 8.571 0.999 9 4 "[ *.** +1]"
1 6 LYS 6.995 0.669 7 2 "[ . + -1]"
1 7 ARG 12.682 1.454 7 6 "[ **.*+ *-]"
1 8 PRO 16.110 2.570 4 7 "[- *+.** **]"
1 9 LEU 8.242 1.078 4 3 "[ +. - *1]"
1 10 SER 2.628 0.449 5 0 "[ . 1]"
1 11 ALA 2.674 0.356 3 0 "[ . 1]"
1 12 TYR 4.293 0.858 3 2 "[ +-. 1]"
1 13 MET 0.977 0.403 5 0 "[ . 1]"
1 14 LEU 15.559 1.220 5 10 [***-+*****]
1 15 TRP 13.009 0.858 3 4 "[ + * * -]"
1 16 LEU 4.467 0.463 9 0 "[ . 1]"
1 17 ASN 10.157 1.028 5 2 "[ -+ 1]"
1 18 SER 1.485 0.191 3 0 "[ . 1]"
1 19 ALA 2.401 0.440 5 0 "[ . 1]"
1 20 ARG 9.432 1.028 5 2 "[ + * 1]"
1 21 GLU 2.993 0.534 7 1 "[ . + 1]"
1 22 SER 4.769 0.738 2 2 "[ + . -1]"
1 23 ILE 12.065 0.674 9 5 "[ **- * +1]"
1 24 LYS 9.225 0.614 4 3 "[ -+. * 1]"
1 25 ARG 4.245 0.738 2 2 "[ + . -1]"
1 26 GLU 0.045 0.021 3 0 "[ . 1]"
1 27 ASN 5.292 0.644 5 4 "[ * +-* 1]"
1 28 PRO 18.207 1.468 5 10 [****+****-]
1 29 GLY 0.000 0.000 . 0 "[ . 1]"
1 30 ILE 35.589 1.468 5 10 [****+-****]
1 31 LYS 4.304 0.548 2 1 "[ + . 1]"
1 32 VAL 2.227 0.256 5 0 "[ . 1]"
1 33 THR 0.512 0.265 5 0 "[ . 1]"
1 34 GLU 1.371 0.548 2 1 "[ + . 1]"
1 35 VAL 14.237 1.386 7 10 [***-**+***]
1 36 ALA 1.393 0.294 5 0 "[ . 1]"
1 37 LYS 5.234 0.418 9 0 "[ . 1]"
1 38 ARG 13.584 1.252 2 5 "[*+ * -*1]"
1 39 GLY 1.444 0.674 9 1 "[ . +1]"
1 40 GLY 0.000 0.000 . 0 "[ . 1]"
1 41 GLU 11.051 1.252 2 5 "[*+ * *-1]"
1 42 LEU 9.601 0.763 5 3 "[ + * -]"
1 43 TRP 10.764 1.052 8 3 "[- *. + 1]"
1 44 ARG 2.960 1.052 8 2 "[- . + 1]"
1 45 ALA 5.881 0.590 10 1 "[ . +]"
1 46 MET 15.690 1.158 2 6 "[*+* - * *]"
1 47 LYS 9.207 1.158 2 6 "[*+* - * *]"
1 48 ASP 0.000 0.000 . 0 "[ . 1]"
1 49 LYS 1.419 0.504 1 1 "[+ . 1]"
1 50 SER 2.603 1.436 7 2 "[ - + 1]"
1 51 GLU 2.740 0.566 4 1 "[ +. 1]"
1 52 TRP 30.465 1.310 7 10 [***-**+***]
1 53 GLU 14.141 1.436 7 10 [*-****+***]
1 54 ALA 2.050 0.272 10 0 "[ . 1]"
1 55 LYS 1.396 0.105 10 0 "[ . 1]"
1 56 ALA 1.883 0.345 9 0 "[ . 1]"
1 57 ALA 5.772 0.688 7 3 "[ -*+ 1]"
1 58 LYS 5.225 0.688 7 3 "[ -*+ 1]"
1 59 ALA 2.354 0.396 4 0 "[ . 1]"
1 60 LYS 6.823 0.434 7 0 "[ . 1]"
1 61 ASP 5.341 0.615 6 1 "[ .+ 1]"
1 62 ASP 1.498 0.378 7 0 "[ . 1]"
1 63 TYR 27.223 2.570 4 7 "[* *+.** *-]"
1 64 ASP 20.730 0.872 2 8 "[*+*-.*** *]"
1 65 ARG 8.593 0.454 4 0 "[ . 1]"
1 66 ALA 8.031 0.916 9 4 "[ **.- +1]"
1 67 VAL 23.177 0.999 9 10 [***-****+*]
1 68 LYS 10.531 1.050 10 10 [****-****+]
1 69 GLU 8.366 0.916 9 5 "[ **.- +*]"
1 70 PHE 16.140 1.378 10 6 "[ ** * -* +]"
1 71 GLU 21.642 1.235 10 10 [******-**+]
1 72 ALA 12.961 1.235 10 10 [*********+]
1 73 ASN 2.138 1.378 10 1 "[ . +]"
1 74 GLY 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 ASP QB 1 4 LYS H 3.500 . 3.500 2.681 1.828 3.617 0.117 10 0 "[ . 1]" 2
2 1 3 ASP HA 1 4 LYS H 5.000 . 5.000 2.649 2.287 3.353 . 0 0 "[ . 1]" 2
3 1 4 LYS H 1 4 LYS QG 5.000 . 5.000 4.133 4.001 4.245 . 0 0 "[ . 1]" 2
4 1 4 LYS H 1 4 LYS HB3 2.900 . 2.900 2.852 2.462 3.129 0.229 9 0 "[ . 1]" 2
5 1 4 LYS H 1 4 LYS HB2 2.900 . 2.900 3.183 2.584 3.487 0.587 9 1 "[ . +1]" 2
6 1 4 LYS H 1 70 PHE QE 5.000 . 5.000 5.141 4.361 5.479 0.479 2 0 "[ . 1]" 2
7 1 5 PRO QB 1 6 LYS H 2.900 . 2.900 2.718 2.464 2.897 . 0 0 "[ . 1]" 2
8 1 5 PRO HA 1 6 LYS H 2.300 . 2.300 2.467 2.393 2.532 0.232 10 0 "[ . 1]" 2
9 1 6 LYS H 1 6 LYS QB 2.900 . 2.900 2.539 2.382 2.692 . 0 0 "[ . 1]" 2
10 1 6 LYS HA 1 7 ARG H 2.300 . 2.300 2.463 2.220 2.969 0.669 7 2 "[ . + -1]" 2
11 1 7 ARG H 1 7 ARG QD 5.000 . 5.000 4.059 3.752 5.046 0.046 6 0 "[ . 1]" 2
12 1 7 ARG H 1 7 ARG QB 2.900 . 2.900 2.416 2.212 2.876 . 0 0 "[ . 1]" 2
13 1 7 ARG H 1 63 TYR QE 5.000 . 5.000 4.884 2.929 5.453 0.453 3 0 "[ . 1]" 2
14 1 8 PRO QB 1 9 LEU H 3.500 . 3.500 3.191 2.552 3.975 0.475 4 0 "[ . 1]" 2
15 1 8 PRO HA 1 9 LEU H 2.300 . 2.300 2.539 2.321 3.314 1.014 4 1 "[ +. 1]" 2
16 1 9 LEU H 1 9 LEU QD 3.500 . 3.500 2.693 1.977 3.648 0.148 8 0 "[ . 1]" 2
17 1 9 LEU H 1 9 LEU QB 3.500 . 3.500 2.903 2.459 3.414 . 0 0 "[ . 1]" 2
18 1 9 LEU H 1 14 LEU QD 5.000 . 5.000 4.845 3.871 6.078 1.078 4 3 "[ +. - *1]" 2
19 1 9 LEU HA 1 10 SER H 2.300 . 2.300 2.385 2.136 2.749 0.449 5 0 "[ . 1]" 2
20 1 10 SER HA 1 11 ALA H 2.300 . 2.300 2.410 2.206 2.575 0.275 3 0 "[ . 1]" 2
21 1 11 ALA H 1 11 ALA MB 2.300 . 2.300 2.234 2.216 2.260 . 0 0 "[ . 1]" 2
22 1 11 ALA H 1 11 ALA HA 2.900 . 2.900 2.827 2.808 2.860 . 0 0 "[ . 1]" 2
23 1 11 ALA H 1 12 TYR H 2.900 . 2.900 2.500 2.405 2.586 . 0 0 "[ . 1]" 2
24 1 12 TYR QB 1 12 TYR QD 2.900 . 2.900 2.202 2.182 2.220 . 0 0 "[ . 1]" 2
25 1 12 TYR HA 1 12 TYR QD 2.900 . 2.900 2.213 2.186 2.247 . 0 0 "[ . 1]" 2
26 1 12 TYR QD 1 13 MET H 5.000 . 5.000 4.260 4.196 4.362 . 0 0 "[ . 1]" 2
27 1 12 TYR QD 1 13 MET HA 5.000 . 5.000 4.420 4.321 4.470 . 0 0 "[ . 1]" 2
28 1 12 TYR QD 1 16 LEU QD 5.000 . 5.000 3.275 3.014 4.002 . 0 0 "[ . 1]" 2
29 1 12 TYR QD 1 43 TRP QB 3.500 . 3.500 2.900 2.644 3.236 . 0 0 "[ . 1]" 2
30 1 12 TYR QD 1 43 TRP HA 5.000 . 5.000 4.847 4.658 5.089 0.089 9 0 "[ . 1]" 2
31 1 12 TYR HA 1 12 TYR QE 5.000 . 5.000 4.479 4.437 4.531 . 0 0 "[ . 1]" 2
32 1 12 TYR QE 1 16 LEU QD 3.500 . 3.500 2.577 2.430 3.097 . 0 0 "[ . 1]" 2
33 1 12 TYR QE 1 40 GLY QA 5.000 . 5.000 3.125 2.697 4.181 . 0 0 "[ . 1]" 2
34 1 12 TYR QE 1 43 TRP QB 3.500 . 3.500 2.258 2.092 2.424 . 0 0 "[ . 1]" 2
35 1 12 TYR QE 1 43 TRP HA 5.000 . 5.000 4.690 4.403 4.941 . 0 0 "[ . 1]" 2
36 1 12 TYR H 1 12 TYR QD 5.000 . 5.000 4.177 4.163 4.194 . 0 0 "[ . 1]" 2
37 1 12 TYR H 1 12 TYR QB 2.300 . 2.300 2.206 2.182 2.230 . 0 0 "[ . 1]" 2
38 1 12 TYR H 1 12 TYR HA 2.900 . 2.900 2.808 2.791 2.817 . 0 0 "[ . 1]" 2
39 1 12 TYR H 1 13 MET H 3.500 . 3.500 2.555 2.505 2.639 . 0 0 "[ . 1]" 2
40 1 12 TYR H 1 43 TRP HZ2 5.000 . 5.000 4.171 3.753 5.156 0.156 4 0 "[ . 1]" 2
41 1 10 SER HA 1 13 MET H 5.000 . 5.000 4.565 4.420 4.716 . 0 0 "[ . 1]" 2
42 1 12 TYR QB 1 13 MET H 3.500 . 3.500 2.729 2.654 2.827 . 0 0 "[ . 1]" 2
43 1 12 TYR HA 1 13 MET H 5.000 . 5.000 3.572 3.541 3.600 . 0 0 "[ . 1]" 2
44 1 13 MET H 1 13 MET QG 5.000 . 5.000 3.823 2.434 4.052 . 0 0 "[ . 1]" 2
45 1 13 MET H 1 13 MET HB2 2.900 . 2.900 2.237 2.081 2.500 . 0 0 "[ . 1]" 2
46 1 13 MET H 1 13 MET HB3 3.500 . 3.500 2.933 2.652 3.639 0.139 8 0 "[ . 1]" 2
47 1 11 ALA HA 1 14 LEU H 5.000 . 5.000 3.667 3.466 3.902 . 0 0 "[ . 1]" 2
48 1 13 MET H 1 14 LEU H 3.500 . 3.500 2.637 2.556 2.695 . 0 0 "[ . 1]" 2
49 1 13 MET HA 1 14 LEU H 5.000 . 5.000 3.552 3.508 3.585 . 0 0 "[ . 1]" 2
50 1 14 LEU H 1 14 LEU HG 2.900 . 2.900 2.407 2.247 2.726 . 0 0 "[ . 1]" 2
51 1 14 LEU H 1 14 LEU QD 4.460 . 4.460 3.158 3.061 3.312 . 0 0 "[ . 1]" 2
52 1 14 LEU H 1 14 LEU HA 2.900 . 2.900 2.826 2.809 2.859 . 0 0 "[ . 1]" 2
53 1 14 LEU H 1 15 TRP H 2.900 . 2.900 2.556 2.444 2.628 . 0 0 "[ . 1]" 2
54 1 15 TRP HA 1 15 TRP HD1 5.000 . 5.000 3.214 3.110 3.322 . 0 0 "[ . 1]" 2
55 1 15 TRP HD1 1 46 MET ME 3.500 . 3.500 2.824 2.350 3.156 . 0 0 "[ . 1]" 2
56 1 15 TRP HE1 1 19 ALA MB 5.000 . 5.000 3.372 2.890 4.045 . 0 0 "[ . 1]" 2
57 1 15 TRP HE1 1 46 MET ME 5.000 . 5.000 3.301 2.985 3.550 . 0 0 "[ . 1]" 2
58 1 12 TYR QE 1 15 TRP HE3 5.000 . 5.000 3.050 2.826 3.420 . 0 0 "[ . 1]" 2
59 1 12 TYR QD 1 15 TRP HE3 5.000 . 5.000 3.234 2.984 3.668 . 0 0 "[ . 1]" 2
60 1 15 TRP QB 1 15 TRP HE3 3.500 . 3.500 2.369 2.334 2.405 . 0 0 "[ . 1]" 2
61 1 15 TRP HE3 1 16 LEU QD 3.120 . 3.120 2.640 2.352 2.914 . 0 0 "[ . 1]" 2
62 1 15 TRP HH2 1 19 ALA MB 5.000 . 5.000 3.526 3.189 3.781 . 0 0 "[ . 1]" 2
63 1 15 TRP HH2 1 23 ILE MD 3.500 . 3.500 2.725 2.317 2.985 . 0 0 "[ . 1]" 2
64 1 15 TRP HH2 1 42 LEU HB2 2.900 . 2.900 2.242 2.124 2.354 . 0 0 "[ . 1]" 2
65 1 15 TRP HH2 1 42 LEU HB3 3.500 . 3.500 3.317 3.052 3.997 0.497 9 0 "[ . 1]" 2
66 1 15 TRP HH2 1 42 LEU HA 5.000 . 5.000 5.194 4.880 5.346 0.346 8 0 "[ . 1]" 2
67 1 14 LEU QD 1 15 TRP H 4.460 . 4.460 4.204 4.111 4.278 . 0 0 "[ . 1]" 2
68 1 14 LEU QB 1 15 TRP H 3.500 . 3.500 2.715 2.574 2.838 . 0 0 "[ . 1]" 2
69 1 14 LEU HA 1 15 TRP H 5.000 . 5.000 3.569 3.554 3.588 . 0 0 "[ . 1]" 2
70 1 15 TRP H 1 15 TRP QB 2.590 . 2.590 2.224 2.184 2.260 . 0 0 "[ . 1]" 2
71 1 15 TRP H 1 15 TRP HA 2.900 . 2.900 2.833 2.806 2.852 . 0 0 "[ . 1]" 2
72 1 15 TRP H 1 43 TRP HZ3 5.000 . 5.000 4.342 3.554 4.810 . 0 0 "[ . 1]" 2
73 1 15 TRP H 1 52 TRP HE3 5.000 . 5.000 4.690 4.422 5.195 0.195 10 0 "[ . 1]" 2
74 1 15 TRP HZ2 1 19 ALA MB 3.500 . 3.500 3.103 2.942 3.314 . 0 0 "[ . 1]" 2
75 1 15 TRP HZ2 1 23 ILE MD 5.000 . 5.000 4.068 3.554 4.589 . 0 0 "[ . 1]" 2
76 1 15 TRP HZ2 1 42 LEU MD1 2.900 . 2.900 3.118 2.675 3.663 0.763 5 2 "[ + - 1]" 2
77 1 15 TRP HZ2 1 42 LEU HB2 5.000 . 5.000 3.141 2.386 3.516 . 0 0 "[ . 1]" 2
78 1 15 TRP HZ2 1 42 LEU HB3 5.000 . 5.000 2.809 2.572 3.093 . 0 0 "[ . 1]" 2
79 1 15 TRP HZ2 1 42 LEU HA 5.000 . 5.000 5.200 5.005 5.530 0.530 10 1 "[ . +]" 2
80 1 15 TRP HZ2 1 46 MET ME 5.000 . 5.000 4.795 3.934 5.462 0.462 8 0 "[ . 1]" 2
81 1 12 TYR QE 1 15 TRP HZ3 2.900 . 2.900 2.977 2.576 3.758 0.858 3 1 "[ + . 1]" 2
82 1 15 TRP HZ3 1 16 LEU HG 5.000 . 5.000 4.277 3.770 5.360 0.360 8 0 "[ . 1]" 2
83 1 15 TRP HZ3 1 16 LEU QD 3.500 . 3.500 2.264 2.157 2.348 . 0 0 "[ . 1]" 2
84 1 13 MET HA 1 16 LEU H 5.000 . 5.000 3.369 3.061 3.574 . 0 0 "[ . 1]" 2
85 1 15 TRP H 1 16 LEU H 3.500 . 3.500 2.538 2.451 2.653 . 0 0 "[ . 1]" 2
86 1 16 LEU H 1 16 LEU QD 3.500 . 3.500 3.276 3.143 3.571 0.071 4 0 "[ . 1]" 2
87 1 16 LEU H 1 16 LEU QB 3.500 . 3.500 2.305 2.005 2.426 . 0 0 "[ . 1]" 2
88 1 16 LEU H 1 17 ASN H 3.500 . 3.500 2.747 2.619 2.854 . 0 0 "[ . 1]" 2
89 1 15 TRP HZ3 1 16 LEU H 5.000 . 5.000 5.272 5.166 5.463 0.463 9 0 "[ . 1]" 2
90 1 17 ASN QB 1 17 ASN HD21 2.590 . 2.590 2.232 2.199 2.282 . 0 0 "[ . 1]" 2
91 1 17 ASN QB 1 17 ASN HD22 3.120 . 3.120 3.316 3.285 3.350 0.230 4 0 "[ . 1]" 2
92 1 13 MET HA 1 17 ASN H 5.000 . 5.000 4.699 4.434 5.155 0.155 10 0 "[ . 1]" 2
93 1 14 LEU HA 1 17 ASN H 3.500 . 3.500 3.754 3.521 4.060 0.560 4 1 "[ +. 1]" 2
94 1 16 LEU QB 1 17 ASN H 3.500 . 3.500 2.727 2.562 2.935 . 0 0 "[ . 1]" 2
95 1 16 LEU HA 1 17 ASN H 5.000 . 5.000 3.592 3.537 3.625 . 0 0 "[ . 1]" 2
96 1 17 ASN H 1 17 ASN HD21 5.000 . 5.000 3.192 2.603 3.980 . 0 0 "[ . 1]" 2
97 1 17 ASN H 1 17 ASN HD22 5.000 . 5.000 3.843 3.486 4.444 . 0 0 "[ . 1]" 2
98 1 17 ASN H 1 17 ASN QB 2.900 . 2.900 2.588 2.388 2.784 . 0 0 "[ . 1]" 2
99 1 17 ASN H 1 17 ASN HA 2.900 . 2.900 2.848 2.831 2.875 . 0 0 "[ . 1]" 2
100 1 17 ASN H 1 18 SER H 2.900 . 2.900 2.535 2.421 2.615 . 0 0 "[ . 1]" 2
101 1 15 TRP HA 1 18 SER H 5.000 . 5.000 3.481 3.278 3.647 . 0 0 "[ . 1]" 2
102 1 17 ASN HA 1 18 SER H 5.000 . 5.000 3.533 3.493 3.588 . 0 0 "[ . 1]" 2
103 1 18 SER H 1 18 SER QB 2.590 . 2.590 2.504 2.244 2.781 0.191 3 0 "[ . 1]" 2
104 1 18 SER H 1 19 ALA MB 5.000 . 5.000 4.236 4.148 4.422 . 0 0 "[ . 1]" 2
105 1 18 SER H 1 19 ALA H 2.900 . 2.900 2.490 2.395 2.615 . 0 0 "[ . 1]" 2
106 1 19 ALA H 1 19 ALA MB 2.900 . 2.900 2.258 2.228 2.285 . 0 0 "[ . 1]" 2
107 1 17 ASN HA 1 20 ARG H 3.500 . 3.500 3.808 3.454 4.528 1.028 5 1 "[ + 1]" 2
108 1 19 ALA H 1 20 ARG H 2.900 . 2.900 2.746 2.537 3.340 0.440 5 0 "[ . 1]" 2
109 1 19 ALA MB 1 20 ARG H 3.500 . 3.500 3.480 3.101 3.803 0.303 5 0 "[ . 1]" 2
110 1 20 ARG H 1 21 GLU H 3.500 . 3.500 2.688 2.159 2.982 . 0 0 "[ . 1]" 2
111 1 20 ARG HA 1 21 GLU H 5.000 . 5.000 3.574 3.519 3.607 . 0 0 "[ . 1]" 2
112 1 20 ARG QB 1 21 GLU H 5.000 . 5.000 2.663 2.373 2.876 . 0 0 "[ . 1]" 2
113 1 21 GLU H 1 21 GLU QG 5.000 . 5.000 3.228 2.189 4.058 . 0 0 "[ . 1]" 2
114 1 21 GLU H 1 21 GLU QB 2.900 . 2.900 2.298 2.132 2.490 . 0 0 "[ . 1]" 2
115 1 21 GLU H 1 21 GLU HA 2.900 . 2.900 2.796 2.764 2.826 . 0 0 "[ . 1]" 2
116 1 21 GLU H 1 22 SER H 2.900 . 2.900 2.651 2.587 2.714 . 0 0 "[ . 1]" 2
117 1 21 GLU QB 1 22 SER H 2.900 . 2.900 2.813 2.486 3.063 0.163 10 0 "[ . 1]" 2
118 1 21 GLU HA 1 22 SER H 3.500 . 3.500 3.568 3.526 3.600 0.100 7 0 "[ . 1]" 2
119 1 22 SER H 1 22 SER HA 2.900 . 2.900 2.828 2.762 2.869 . 0 0 "[ . 1]" 2
120 1 19 ALA MB 1 23 ILE H 5.000 . 5.000 4.172 3.959 4.302 . 0 0 "[ . 1]" 2
121 1 20 ARG HA 1 23 ILE H 3.500 . 3.500 3.691 3.380 3.902 0.402 7 0 "[ . 1]" 2
122 1 22 SER H 1 23 ILE H 2.900 . 2.900 2.539 2.371 2.762 . 0 0 "[ . 1]" 2
123 1 23 ILE H 1 23 ILE QG 5.000 . 5.000 2.231 2.108 2.329 . 0 0 "[ . 1]" 2
124 1 23 ILE H 1 23 ILE MD 5.000 . 5.000 3.504 3.411 3.638 . 0 0 "[ . 1]" 2
125 1 23 ILE H 1 24 LYS H 2.900 . 2.900 2.704 2.597 2.828 . 0 0 "[ . 1]" 2
126 1 20 ARG HA 1 24 LYS H 5.000 . 5.000 4.441 4.188 4.841 . 0 0 "[ . 1]" 2
127 1 21 GLU HA 1 24 LYS H 3.500 . 3.500 3.694 3.486 4.034 0.534 7 1 "[ . + 1]" 2
128 1 23 ILE MG 1 24 LYS H 3.500 . 3.500 3.504 3.353 3.543 0.043 7 0 "[ . 1]" 2
129 1 23 ILE MD 1 24 LYS H 5.000 . 5.000 4.861 4.778 4.998 . 0 0 "[ . 1]" 2
130 1 23 ILE HA 1 24 LYS H 5.000 . 5.000 3.609 3.555 3.640 . 0 0 "[ . 1]" 2
131 1 24 LYS H 1 24 LYS QG 2.900 . 2.900 2.256 2.090 2.545 . 0 0 "[ . 1]" 2
132 1 24 LYS H 1 24 LYS QB 2.300 . 2.300 2.536 2.348 2.680 0.380 10 0 "[ . 1]" 2
133 1 24 LYS H 1 24 LYS HA 2.900 . 2.900 2.826 2.793 2.862 . 0 0 "[ . 1]" 2
134 1 22 SER HA 1 25 ARG H 3.500 . 3.500 3.748 3.421 4.001 0.501 9 1 "[ . +1]" 2
135 1 25 ARG H 1 25 ARG QG 3.500 . 3.500 2.648 2.313 3.375 . 0 0 "[ . 1]" 2
136 1 25 ARG H 1 25 ARG QD 5.000 . 5.000 4.125 3.786 4.493 . 0 0 "[ . 1]" 2
137 1 25 ARG H 1 25 ARG QB 2.900 . 2.900 2.391 2.093 2.555 . 0 0 "[ . 1]" 2
138 1 25 ARG H 1 25 ARG HA 2.900 . 2.900 2.889 2.861 2.923 0.023 8 0 "[ . 1]" 2
139 1 25 ARG H 1 26 GLU H 3.500 . 3.500 2.344 2.159 2.494 . 0 0 "[ . 1]" 2
140 1 23 ILE HA 1 26 GLU H 5.000 . 5.000 3.555 3.186 3.748 . 0 0 "[ . 1]" 2
141 1 25 ARG HA 1 26 GLU H 5.000 . 5.000 3.589 3.562 3.621 . 0 0 "[ . 1]" 2
142 1 26 GLU H 1 26 GLU QG 3.120 . 3.120 2.379 2.143 2.526 . 0 0 "[ . 1]" 2
143 1 26 GLU H 1 26 GLU QB 2.900 . 2.900 2.405 2.327 2.531 . 0 0 "[ . 1]" 2
144 1 26 GLU H 1 26 GLU HA 2.900 . 2.900 2.852 2.809 2.920 0.020 2 0 "[ . 1]" 2
145 1 26 GLU H 1 27 ASN H 2.900 . 2.900 2.682 2.495 2.921 0.021 3 0 "[ . 1]" 2
146 1 27 ASN QD 1 30 ILE MG 2.900 . 2.900 3.352 3.057 3.544 0.644 5 4 "[ * +-* 1]" 2
147 1 27 ASN QD 1 30 ILE MD 3.500 . 3.500 3.405 3.010 3.621 0.121 6 0 "[ . 1]" 2
148 1 23 ILE HA 1 27 ASN QD 2.900 . 2.900 2.844 2.481 3.084 0.184 5 0 "[ . 1]" 2
149 1 27 ASN QB 1 27 ASN QD 2.900 . 2.900 2.318 2.276 2.395 . 0 0 "[ . 1]" 2
150 1 26 GLU QB 1 27 ASN H 4.460 . 4.460 2.840 2.281 3.844 . 0 0 "[ . 1]" 2
151 1 26 GLU HA 1 27 ASN H 5.000 . 5.000 3.469 3.054 3.644 . 0 0 "[ . 1]" 2
152 1 27 ASN H 1 27 ASN QD 5.000 . 5.000 2.656 2.226 3.509 . 0 0 "[ . 1]" 2
153 1 27 ASN H 1 28 PRO QD 4.460 . 4.460 4.322 4.211 4.378 . 0 0 "[ . 1]" 2
154 1 27 ASN H 1 30 ILE MG 5.000 . 5.000 3.981 3.726 4.276 . 0 0 "[ . 1]" 2
155 1 28 PRO HA 1 29 GLY H 2.900 . 2.900 2.504 2.385 2.714 . 0 0 "[ . 1]" 2
156 1 29 GLY H 1 30 ILE H 3.500 . 3.500 2.723 2.627 2.898 . 0 0 "[ . 1]" 2
157 1 28 PRO HA 1 30 ILE H 5.000 . 5.000 4.906 4.602 5.356 0.356 3 0 "[ . 1]" 2
158 1 30 ILE H 1 30 ILE MG 2.300 . 2.300 1.859 1.787 1.937 . 0 0 "[ . 1]" 2
159 1 30 ILE H 1 30 ILE QG 5.000 . 5.000 3.962 3.912 3.983 . 0 0 "[ . 1]" 2
160 1 30 ILE H 1 30 ILE MD 5.000 . 5.000 4.378 4.321 4.414 . 0 0 "[ . 1]" 2
161 1 30 ILE H 1 30 ILE HB 2.300 . 2.300 2.553 2.480 2.639 0.339 3 0 "[ . 1]" 2
162 1 30 ILE H 1 30 ILE HA 2.900 . 2.900 2.867 2.840 2.896 . 0 0 "[ . 1]" 2
163 1 30 ILE H 1 31 LYS H 5.000 . 5.000 4.606 4.569 4.623 . 0 0 "[ . 1]" 2
164 1 30 ILE MG 1 31 LYS H 5.000 . 5.000 3.818 3.678 3.986 . 0 0 "[ . 1]" 2
165 1 30 ILE MD 1 31 LYS H 5.000 . 5.000 4.146 3.976 4.294 . 0 0 "[ . 1]" 2
166 1 30 ILE HA 1 31 LYS H 2.300 . 2.300 2.316 2.272 2.386 0.086 4 0 "[ . 1]" 2
167 1 30 ILE QG 1 31 LYS H 3.500 . 3.500 2.411 2.240 2.563 . 0 0 "[ . 1]" 2
168 1 31 LYS H 1 31 LYS QE 5.000 . 5.000 4.319 3.031 4.997 . 0 0 "[ . 1]" 2
169 1 31 LYS H 1 31 LYS QD 3.500 . 3.500 2.742 2.327 3.927 0.427 4 0 "[ . 1]" 2
170 1 31 LYS H 1 31 LYS HB3 3.500 . 3.500 3.639 3.552 3.720 0.220 9 0 "[ . 1]" 2
171 1 31 LYS H 1 31 LYS HB2 2.900 . 2.900 2.437 2.302 2.569 . 0 0 "[ . 1]" 2
172 1 31 LYS H 1 34 GLU QB 3.500 . 3.500 2.816 2.512 3.288 . 0 0 "[ . 1]" 2
173 1 31 LYS HB3 1 32 VAL H 5.000 . 5.000 2.424 2.212 2.672 . 0 0 "[ . 1]" 2
174 1 31 LYS HB2 1 32 VAL H 5.000 . 5.000 3.704 3.478 3.858 . 0 0 "[ . 1]" 2
175 1 31 LYS HA 1 32 VAL H 2.900 . 2.900 2.464 2.375 2.580 . 0 0 "[ . 1]" 2
176 1 32 VAL H 1 32 VAL HA 2.900 . 2.900 2.759 2.723 2.794 . 0 0 "[ . 1]" 2
177 1 32 VAL H 1 33 THR H 5.000 . 5.000 2.788 2.695 2.925 . 0 0 "[ . 1]" 2
178 1 32 VAL HA 1 33 THR H 3.500 . 3.500 3.523 3.488 3.592 0.092 3 0 "[ . 1]" 2
179 1 33 THR H 1 33 THR MG 3.500 . 3.500 2.560 2.341 3.765 0.265 5 0 "[ . 1]" 2
180 1 33 THR H 1 34 GLU H 5.000 . 5.000 2.443 2.379 2.613 . 0 0 "[ . 1]" 2
181 1 32 VAL HA 1 34 GLU H 5.000 . 5.000 4.034 3.870 4.194 . 0 0 "[ . 1]" 2
182 1 33 THR HA 1 34 GLU H 5.000 . 5.000 3.526 3.486 3.587 . 0 0 "[ . 1]" 2
183 1 34 GLU H 1 34 GLU QG 3.500 . 3.500 2.393 2.244 2.772 . 0 0 "[ . 1]" 2
184 1 34 GLU H 1 34 GLU QB 2.900 . 2.900 2.375 2.289 2.460 . 0 0 "[ . 1]" 2
185 1 30 ILE MD 1 35 VAL H 5.000 . 5.000 3.916 3.663 4.216 . 0 0 "[ . 1]" 2
186 1 32 VAL HA 1 35 VAL H 5.000 . 5.000 3.253 3.001 3.616 . 0 0 "[ . 1]" 2
187 1 34 GLU H 1 35 VAL H 2.900 . 2.900 2.374 2.147 2.604 . 0 0 "[ . 1]" 2
188 1 35 VAL H 1 35 VAL MG2 2.900 . 2.900 2.343 2.158 2.510 . 0 0 "[ . 1]" 2
189 1 35 VAL H 1 35 VAL HB 2.300 . 2.300 2.382 2.267 2.493 0.193 8 0 "[ . 1]" 2
190 1 35 VAL H 1 35 VAL HA 2.900 . 2.900 2.853 2.838 2.893 . 0 0 "[ . 1]" 2
191 1 35 VAL H 1 36 ALA H 3.500 . 3.500 2.435 2.272 2.514 . 0 0 "[ . 1]" 2
192 1 35 VAL MG1 1 36 ALA H 5.000 . 5.000 3.721 3.618 3.806 . 0 0 "[ . 1]" 2
193 1 35 VAL MG2 1 36 ALA H 5.000 . 5.000 4.084 3.937 4.241 . 0 0 "[ . 1]" 2
194 1 35 VAL HB 1 36 ALA H 3.500 . 3.500 3.024 2.877 3.158 . 0 0 "[ . 1]" 2
195 1 35 VAL HA 1 36 ALA H 3.500 . 3.500 3.551 3.522 3.573 0.073 8 0 "[ . 1]" 2
196 1 36 ALA H 1 36 ALA MB 2.300 . 2.300 2.256 2.252 2.261 . 0 0 "[ . 1]" 2
197 1 36 ALA H 1 36 ALA HA 2.900 . 2.900 2.822 2.793 2.854 . 0 0 "[ . 1]" 2
198 1 36 ALA H 1 37 LYS H 2.900 . 2.900 2.590 2.503 2.661 . 0 0 "[ . 1]" 2
199 1 34 GLU HA 1 37 LYS H 3.500 . 3.500 3.092 2.541 3.399 . 0 0 "[ . 1]" 2
200 1 36 ALA MB 1 37 LYS H 2.900 . 2.900 2.953 2.697 3.194 0.294 5 0 "[ . 1]" 2
201 1 37 LYS H 1 37 LYS QD 5.000 . 5.000 4.298 4.043 4.527 . 0 0 "[ . 1]" 2
202 1 37 LYS H 1 37 LYS QB 2.300 . 2.300 2.261 2.177 2.396 0.096 10 0 "[ . 1]" 2
203 1 37 LYS H 1 37 LYS HA 2.900 . 2.900 2.859 2.776 2.919 0.019 5 0 "[ . 1]" 2
204 1 37 LYS H 1 39 GLY H 5.000 . 5.000 3.795 3.489 3.921 . 0 0 "[ . 1]" 2
205 1 38 ARG QB 1 38 ARG HE 5.000 . 5.000 3.921 2.418 4.445 . 0 0 "[ . 1]" 2
206 1 38 ARG HA 1 38 ARG HE 5.000 . 5.000 4.462 3.136 5.415 0.415 8 0 "[ . 1]" 2
207 1 35 VAL HA 1 38 ARG H 5.000 . 5.000 3.568 3.288 4.926 . 0 0 "[ . 1]" 2
208 1 36 ALA H 1 38 ARG H 5.000 . 5.000 4.483 4.188 4.878 . 0 0 "[ . 1]" 2
209 1 37 LYS H 1 38 ARG H 2.900 . 2.900 2.616 2.308 3.318 0.418 9 0 "[ . 1]" 2
210 1 37 LYS HA 1 38 ARG H 3.500 . 3.500 3.529 2.682 3.655 0.155 10 0 "[ . 1]" 2
211 1 38 ARG H 1 38 ARG QG 5.000 . 5.000 3.398 2.223 4.406 . 0 0 "[ . 1]" 2
212 1 38 ARG H 1 38 ARG QD 5.000 . 5.000 4.010 3.656 4.570 . 0 0 "[ . 1]" 2
213 1 38 ARG H 1 38 ARG QB 2.300 . 2.300 2.322 2.105 2.826 0.526 9 1 "[ . +1]" 2
214 1 38 ARG H 1 38 ARG HA 2.900 . 2.900 2.754 2.128 2.872 . 0 0 "[ . 1]" 2
215 1 16 LEU QD 1 39 GLY H 5.000 . 5.000 4.099 3.662 5.202 0.202 9 0 "[ . 1]" 2
216 1 23 ILE MD 1 39 GLY H 5.000 . 5.000 4.104 3.343 5.674 0.674 9 1 "[ . +1]" 2
217 1 35 VAL HA 1 39 GLY H 5.000 . 5.000 3.620 2.758 4.204 . 0 0 "[ . 1]" 2
218 1 38 ARG H 1 39 GLY H 2.900 . 2.900 2.592 2.460 2.875 . 0 0 "[ . 1]" 2
219 1 38 ARG QB 1 39 GLY H 3.500 . 3.500 2.971 2.667 4.058 0.558 9 1 "[ . +1]" 2
220 1 38 ARG HA 1 39 GLY H 5.000 . 5.000 3.459 2.688 3.591 . 0 0 "[ . 1]" 2
221 1 39 GLY H 1 39 GLY QA 2.590 . 2.590 2.129 2.109 2.172 . 0 0 "[ . 1]" 2
222 1 39 GLY H 1 40 GLY H 2.900 . 2.900 2.545 2.217 2.774 . 0 0 "[ . 1]" 2
223 1 40 GLY H 1 41 GLU H 2.900 . 2.900 2.416 2.314 2.559 . 0 0 "[ . 1]" 2
224 1 38 ARG HA 1 41 GLU H 3.500 . 3.500 3.832 3.556 4.289 0.789 2 2 "[ + . - 1]" 2
225 1 40 GLY QA 1 41 GLU H 5.000 . 5.000 2.781 2.431 2.857 . 0 0 "[ . 1]" 2
226 1 41 GLU H 1 41 GLU QG 3.500 . 3.500 2.460 2.149 3.795 0.295 9 0 "[ . 1]" 2
227 1 41 GLU H 1 41 GLU QB 2.900 . 2.900 2.495 2.391 2.972 0.072 9 0 "[ . 1]" 2
228 1 41 GLU H 1 41 GLU HA 2.900 . 2.900 2.760 2.059 2.851 . 0 0 "[ . 1]" 2
229 1 41 GLU H 1 42 LEU H 3.500 . 3.500 2.527 2.366 3.351 . 0 0 "[ . 1]" 2
230 1 42 LEU H 1 42 LEU HG 2.900 . 2.900 2.351 2.220 2.546 . 0 0 "[ . 1]" 2
231 1 42 LEU H 1 42 LEU MD1 5.000 . 5.000 3.541 3.495 3.593 . 0 0 "[ . 1]" 2
232 1 42 LEU H 1 42 LEU MD2 5.000 . 5.000 3.558 3.441 3.753 . 0 0 "[ . 1]" 2
233 1 42 LEU H 1 42 LEU HB2 2.900 . 2.900 2.390 2.347 2.435 . 0 0 "[ . 1]" 2
234 1 42 LEU H 1 42 LEU HB3 3.500 . 3.500 3.581 3.561 3.592 0.092 8 0 "[ . 1]" 2
235 1 42 LEU H 1 42 LEU HA 2.900 . 2.900 2.839 2.817 2.859 . 0 0 "[ . 1]" 2
236 1 12 TYR QE 1 43 TRP HD1 5.000 . 5.000 4.511 3.771 5.420 0.420 4 0 "[ . 1]" 2
237 1 12 TYR QD 1 43 TRP HD1 5.000 . 5.000 4.228 3.636 4.965 . 0 0 "[ . 1]" 2
238 1 43 TRP QB 1 43 TRP HD1 2.900 . 2.900 2.582 2.535 2.660 . 0 0 "[ . 1]" 2
239 1 43 TRP HA 1 43 TRP HD1 5.000 . 5.000 4.638 4.410 4.784 . 0 0 "[ . 1]" 2
240 1 43 TRP HD1 1 44 ARG HA 3.500 . 3.500 3.712 3.079 4.552 1.052 8 2 "[- . + 1]" 2
241 1 12 TYR QD 1 43 TRP HE1 5.000 . 5.000 4.408 3.765 5.256 0.256 4 0 "[ . 1]" 2
242 1 12 TYR QB 1 43 TRP HE1 5.000 . 5.000 3.678 2.976 5.088 0.088 4 0 "[ . 1]" 2
243 1 12 TYR HA 1 43 TRP HE1 5.000 . 5.000 4.845 4.026 5.813 0.813 4 1 "[ +. 1]" 2
244 1 43 TRP H 1 43 TRP HE3 5.000 . 5.000 4.818 4.618 5.036 0.036 3 0 "[ . 1]" 2
245 1 43 TRP QB 1 43 TRP HE3 3.500 . 3.500 2.708 2.541 2.842 . 0 0 "[ . 1]" 2
246 1 43 TRP HA 1 43 TRP HE3 2.900 . 2.900 2.662 2.325 3.156 0.256 4 0 "[ . 1]" 2
247 1 43 TRP HE3 1 46 MET ME 3.500 . 3.500 2.577 2.219 3.868 0.368 8 0 "[ . 1]" 2
248 1 11 ALA MB 1 43 TRP HH2 2.300 . 2.300 2.343 2.213 2.646 0.346 8 0 "[ . 1]" 2
249 1 43 TRP HH2 1 52 TRP QB 3.120 . 3.120 2.649 2.272 3.330 0.210 9 0 "[ . 1]" 2
250 1 43 TRP HH2 1 52 TRP HD1 5.000 . 5.000 3.004 2.524 3.432 . 0 0 "[ . 1]" 2
251 1 12 TYR QE 1 43 TRP H 5.000 . 5.000 4.135 3.802 4.543 . 0 0 "[ . 1]" 2
252 1 42 LEU H 1 43 TRP H 3.500 . 3.500 2.530 2.439 2.675 . 0 0 "[ . 1]" 2
253 1 42 LEU HB2 1 43 TRP H 3.500 . 3.500 2.951 2.621 3.370 . 0 0 "[ . 1]" 2
254 1 43 TRP H 1 43 TRP HD1 5.000 . 5.000 4.811 4.558 4.958 . 0 0 "[ . 1]" 2
255 1 43 TRP H 1 43 TRP QB 3.120 . 3.120 2.184 2.118 2.247 . 0 0 "[ . 1]" 2
256 1 43 TRP H 1 43 TRP HA 2.900 . 2.900 2.820 2.732 2.868 . 0 0 "[ . 1]" 2
257 1 43 TRP H 1 44 ARG H 3.500 . 3.500 2.553 2.403 2.845 . 0 0 "[ . 1]" 2
258 1 11 ALA MB 1 43 TRP HZ2 2.900 . 2.900 2.727 2.353 3.256 0.356 3 0 "[ . 1]" 2
259 1 12 TYR QB 1 43 TRP HZ2 5.000 . 5.000 3.780 3.222 4.712 . 0 0 "[ . 1]" 2
260 1 12 TYR HA 1 43 TRP HZ2 5.000 . 5.000 3.901 3.277 4.691 . 0 0 "[ . 1]" 2
261 1 43 TRP HZ2 1 49 LYS QG 3.500 . 3.500 3.344 2.531 4.004 0.504 1 1 "[+ . 1]" 2
262 1 43 TRP HZ2 1 49 LYS QB 5.000 . 5.000 3.450 2.983 4.190 . 0 0 "[ . 1]" 2
263 1 11 ALA MB 1 43 TRP HZ3 5.000 . 5.000 4.276 3.932 4.797 . 0 0 "[ . 1]" 2
264 1 15 TRP QB 1 43 TRP HZ3 4.460 . 4.460 2.249 2.077 2.473 . 0 0 "[ . 1]" 2
265 1 43 TRP HA 1 43 TRP HZ3 5.000 . 5.000 4.875 4.603 5.306 0.306 4 0 "[ . 1]" 2
266 1 43 TRP HZ3 1 46 MET ME 3.500 . 3.500 2.470 2.197 2.751 . 0 0 "[ . 1]" 2
267 1 41 GLU HA 1 44 ARG H 5.000 . 5.000 3.716 3.470 4.160 . 0 0 "[ . 1]" 2
268 1 43 TRP HD1 1 44 ARG H 5.000 . 5.000 4.082 3.697 4.644 . 0 0 "[ . 1]" 2
269 1 43 TRP HA 1 44 ARG H 5.000 . 5.000 3.568 3.545 3.601 . 0 0 "[ . 1]" 2
270 1 43 TRP QB 1 44 ARG H 3.120 . 3.120 2.807 2.675 2.937 . 0 0 "[ . 1]" 2
271 1 44 ARG H 1 44 ARG HA 2.900 . 2.900 2.778 2.734 2.826 . 0 0 "[ . 1]" 2
272 1 44 ARG H 1 45 ALA H 2.900 . 2.900 2.768 2.592 2.928 0.028 10 0 "[ . 1]" 2
273 1 42 LEU HA 1 45 ALA H 5.000 . 5.000 3.700 3.371 3.942 . 0 0 "[ . 1]" 2
274 1 44 ARG QB 1 45 ALA H 4.460 . 4.460 2.468 2.305 2.607 . 0 0 "[ . 1]" 2
275 1 44 ARG HA 1 45 ALA H 5.000 . 5.000 3.623 3.602 3.654 . 0 0 "[ . 1]" 2
276 1 45 ALA H 1 45 ALA MB 2.300 . 2.300 2.468 2.280 2.786 0.486 2 0 "[ . 1]" 2
277 1 45 ALA H 1 46 MET H 3.500 . 3.500 3.708 2.832 4.090 0.590 10 1 "[ . +]" 2
278 1 43 TRP HA 1 46 MET H 5.000 . 5.000 4.858 3.642 5.469 0.469 10 0 "[ . 1]" 2
279 1 45 ALA MB 1 46 MET H 3.500 . 3.500 3.618 3.417 3.775 0.275 7 0 "[ . 1]" 2
280 1 45 ALA HA 1 46 MET H 3.500 . 3.500 2.370 2.157 3.092 . 0 0 "[ . 1]" 2
281 1 46 MET H 1 46 MET QB 2.590 . 2.590 2.695 2.259 3.288 0.698 1 3 "[+* . -]" 2
282 1 46 MET H 1 46 MET HA 2.900 . 2.900 2.927 2.883 2.943 0.043 4 0 "[ . 1]" 2
283 1 46 MET H 1 47 LYS H 3.500 3.300 3.500 3.383 2.142 4.078 1.158 2 6 "[*+* - * *]" 2
284 1 46 MET QB 1 47 LYS H 2.900 . 2.900 2.275 1.785 3.075 0.175 2 0 "[ . 1]" 2
285 1 47 LYS H 1 47 LYS QB 2.300 . 2.300 2.572 2.275 3.105 0.805 8 1 "[ . + 1]" 2
286 1 47 LYS H 1 47 LYS HA 2.900 . 2.900 2.834 2.125 2.942 0.042 7 0 "[ . 1]" 2
287 1 47 LYS H 1 48 ASP H 5.000 . 5.000 3.344 2.888 3.876 . 0 0 "[ . 1]" 2
288 1 47 LYS QB 1 48 ASP H 2.900 . 2.900 1.858 1.788 2.222 . 0 0 "[ . 1]" 2
289 1 47 LYS HA 1 48 ASP H 5.000 . 5.000 3.483 3.334 3.628 . 0 0 "[ . 1]" 2
290 1 48 ASP H 1 48 ASP HB2 3.500 . 3.500 2.519 2.447 2.692 . 0 0 "[ . 1]" 2
291 1 49 LYS H 1 49 LYS QG 3.500 . 3.500 2.907 2.164 3.767 0.267 9 0 "[ . 1]" 2
292 1 49 LYS H 1 49 LYS QB 3.500 . 3.500 2.474 2.304 3.046 . 0 0 "[ . 1]" 2
293 1 49 LYS H 1 50 SER H 3.500 . 3.500 2.137 2.000 2.562 . 0 0 "[ . 1]" 2
294 1 49 LYS QB 1 50 SER H 5.000 . 5.000 3.293 2.822 4.017 . 0 0 "[ . 1]" 2
295 1 49 LYS HA 1 50 SER H 5.000 . 5.000 3.365 3.187 3.514 . 0 0 "[ . 1]" 2
296 1 50 SER H 1 50 SER QB 3.120 . 3.120 2.392 2.159 2.556 . 0 0 "[ . 1]" 2
297 1 50 SER H 1 50 SER HA 2.900 . 2.900 2.733 2.693 2.772 . 0 0 "[ . 1]" 2
298 1 49 LYS HA 1 51 GLU H 5.000 . 5.000 3.907 3.665 4.049 . 0 0 "[ . 1]" 2
299 1 50 SER H 1 51 GLU H 3.500 . 3.500 2.774 2.664 2.850 . 0 0 "[ . 1]" 2
300 1 50 SER HA 1 51 GLU H 5.000 . 5.000 3.527 3.477 3.551 . 0 0 "[ . 1]" 2
301 1 51 GLU H 1 51 GLU QB 2.590 . 2.590 2.310 2.161 2.642 0.052 9 0 "[ . 1]" 2
302 1 51 GLU H 1 51 GLU HA 2.900 . 2.900 2.786 2.763 2.804 . 0 0 "[ . 1]" 2
303 1 51 GLU H 1 52 TRP H 2.900 . 2.900 2.648 2.580 2.714 . 0 0 "[ . 1]" 2
304 1 51 GLU H 1 52 TRP HD1 5.000 . 5.000 4.335 4.110 4.588 . 0 0 "[ . 1]" 2
305 1 14 LEU QB 1 52 TRP HD1 4.460 . 4.460 5.407 5.104 5.680 1.220 5 10 [****+****-] 2
306 1 15 TRP HD1 1 52 TRP HD1 5.000 . 5.000 4.266 3.781 4.591 . 0 0 "[ . 1]" 2
307 1 43 TRP HZ3 1 52 TRP HD1 2.900 . 2.900 2.706 2.488 3.180 0.280 4 0 "[ . 1]" 2
308 1 46 MET ME 1 52 TRP HD1 2.900 . 2.900 2.658 2.310 3.554 0.654 10 1 "[ . +]" 2
309 1 49 LYS QG 1 52 TRP HD1 5.000 . 5.000 4.064 3.762 4.835 . 0 0 "[ . 1]" 2
310 1 49 LYS HA 1 52 TRP HD1 2.900 . 2.900 2.458 2.223 2.837 . 0 0 "[ . 1]" 2
311 1 51 GLU QB 1 52 TRP HD1 3.500 . 3.500 3.636 3.258 4.066 0.566 4 1 "[ +. 1]" 2
312 1 52 TRP HB3 1 52 TRP HD1 3.500 . 3.500 3.769 3.699 3.804 0.304 7 0 "[ . 1]" 2
313 1 52 TRP HB2 1 52 TRP HD1 2.900 . 2.900 2.645 2.607 2.690 . 0 0 "[ . 1]" 2
314 1 52 TRP HD1 1 53 GLU H 3.500 . 3.500 4.582 4.394 4.810 1.310 7 10 [*-****+***] 2
315 1 15 TRP HE1 1 52 TRP HE1 5.000 . 5.000 4.399 4.296 4.509 . 0 0 "[ . 1]" 2
316 1 15 TRP HD1 1 52 TRP HE1 2.900 . 2.900 2.397 2.178 2.603 . 0 0 "[ . 1]" 2
317 1 46 MET ME 1 52 TRP HE1 3.500 . 3.500 2.410 1.899 3.664 0.164 10 0 "[ . 1]" 2
318 1 49 LYS HA 1 52 TRP HE1 5.000 . 5.000 4.341 3.971 4.769 . 0 0 "[ . 1]" 2
319 1 51 GLU QB 1 52 TRP HE1 5.000 . 5.000 3.724 3.440 4.227 . 0 0 "[ . 1]" 2
320 1 52 TRP HB3 1 52 TRP HE1 5.000 . 5.000 5.255 5.220 5.283 0.283 9 0 "[ . 1]" 2
321 1 14 LEU QD 1 52 TRP HE3 5.000 . 5.000 2.584 2.431 2.771 . 0 0 "[ . 1]" 2
322 1 14 LEU QB 1 52 TRP HE3 2.590 . 2.590 2.207 2.171 2.256 . 0 0 "[ . 1]" 2
323 1 52 TRP HA 1 52 TRP HE3 2.900 . 2.900 2.404 2.260 2.521 . 0 0 "[ . 1]" 2
324 1 51 GLU QB 1 52 TRP H 3.500 . 3.500 2.483 2.422 2.578 . 0 0 "[ . 1]" 2
325 1 51 GLU HA 1 52 TRP H 5.000 . 5.000 3.583 3.563 3.595 . 0 0 "[ . 1]" 2
326 1 52 TRP H 1 52 TRP HE3 5.000 . 5.000 4.585 4.362 4.746 . 0 0 "[ . 1]" 2
327 1 52 TRP H 1 52 TRP HD1 2.900 . 2.900 2.941 2.821 3.146 0.246 10 0 "[ . 1]" 2
328 1 52 TRP H 1 52 TRP HB3 3.500 . 3.500 3.596 3.587 3.606 0.106 3 0 "[ . 1]" 2
329 1 15 TRP HD1 1 52 TRP HZ2 3.500 . 3.500 2.827 2.470 3.558 0.058 8 0 "[ . 1]" 2
330 1 14 LEU QD 1 52 TRP HZ3 4.460 . 4.460 3.627 3.364 4.037 . 0 0 "[ . 1]" 2
331 1 14 LEU HB3 1 52 TRP HZ3 3.500 . 3.500 2.937 2.753 3.192 . 0 0 "[ . 1]" 2
332 1 50 SER HA 1 53 GLU H 5.000 . 5.000 3.418 3.152 3.675 . 0 0 "[ . 1]" 2
333 1 52 TRP H 1 53 GLU H 2.900 . 2.900 2.433 2.290 2.574 . 0 0 "[ . 1]" 2
334 1 52 TRP HB3 1 53 GLU H 5.000 . 5.000 4.015 3.926 4.057 . 0 0 "[ . 1]" 2
335 1 52 TRP HB2 1 53 GLU H 3.500 . 3.500 2.880 2.782 2.969 . 0 0 "[ . 1]" 2
336 1 53 GLU H 1 53 GLU QG 2.900 . 2.900 2.363 2.071 2.534 . 0 0 "[ . 1]" 2
337 1 53 GLU H 1 53 GLU QB 2.900 . 2.900 2.400 2.309 2.685 . 0 0 "[ . 1]" 2
338 1 53 GLU H 1 53 GLU HA 2.900 . 2.900 2.830 2.801 2.868 . 0 0 "[ . 1]" 2
339 1 53 GLU H 1 54 ALA H 3.500 . 3.500 2.558 2.433 2.680 . 0 0 "[ . 1]" 2
340 1 53 GLU H 1 55 LYS H 5.000 . 5.000 4.038 3.818 4.218 . 0 0 "[ . 1]" 2
341 1 50 SER HA 1 54 ALA H 5.000 . 5.000 3.983 3.743 4.317 . 0 0 "[ . 1]" 2
342 1 53 GLU QB 1 54 ALA H 3.500 . 3.500 2.937 2.619 3.769 0.269 7 0 "[ . 1]" 2
343 1 54 ALA H 1 54 ALA MB 2.300 . 2.300 2.243 2.233 2.253 . 0 0 "[ . 1]" 2
344 1 54 ALA H 1 54 ALA HA 2.900 . 2.900 2.828 2.802 2.856 . 0 0 "[ . 1]" 2
345 1 52 TRP HA 1 55 LYS H 3.500 . 3.500 3.378 3.196 3.533 0.033 3 0 "[ . 1]" 2
346 1 54 ALA HA 1 55 LYS H 3.500 . 3.500 3.565 3.532 3.595 0.095 1 0 "[ . 1]" 2
347 1 54 ALA MB 1 55 LYS H 2.900 . 2.900 2.686 2.561 2.867 . 0 0 "[ . 1]" 2
348 1 55 LYS H 1 55 LYS HA 2.900 . 2.900 2.833 2.808 2.864 . 0 0 "[ . 1]" 2
349 1 53 GLU HA 1 56 ALA H 3.500 . 3.500 3.387 3.090 3.695 0.195 10 0 "[ . 1]" 2
350 1 55 LYS H 1 56 ALA H 2.900 . 2.900 2.500 2.410 2.636 . 0 0 "[ . 1]" 2
351 1 55 LYS QB 1 56 ALA H 2.900 . 2.900 2.739 2.560 2.947 0.047 9 0 "[ . 1]" 2
352 1 55 LYS HA 1 56 ALA H 3.500 . 3.500 3.562 3.523 3.605 0.105 10 0 "[ . 1]" 2
353 1 56 ALA H 1 56 ALA MB 2.300 . 2.300 2.234 2.204 2.252 . 0 0 "[ . 1]" 2
354 1 56 ALA H 1 56 ALA HA 2.900 . 2.900 2.828 2.789 2.864 . 0 0 "[ . 1]" 2
355 1 56 ALA H 1 57 ALA H 2.900 . 2.900 2.584 2.452 2.711 . 0 0 "[ . 1]" 2
356 1 54 ALA HA 1 57 ALA H 3.500 . 3.500 3.529 3.230 3.772 0.272 10 0 "[ . 1]" 2
357 1 57 ALA H 1 57 ALA MB 2.300 . 2.300 2.255 2.238 2.278 . 0 0 "[ . 1]" 2
358 1 57 ALA H 1 57 ALA HA 2.900 . 2.900 2.830 2.800 2.864 . 0 0 "[ . 1]" 2
359 1 57 ALA H 1 58 LYS H 2.900 . 2.900 2.533 2.381 2.670 . 0 0 "[ . 1]" 2
360 1 57 ALA MB 1 58 LYS H 2.300 . 2.300 2.727 2.477 2.988 0.688 7 3 "[ -*+ 1]" 2
361 1 58 LYS H 1 58 LYS HA 2.900 . 2.900 2.833 2.814 2.868 . 0 0 "[ . 1]" 2
362 1 56 ALA HA 1 59 ALA H 3.500 . 3.500 3.312 2.948 3.550 0.050 10 0 "[ . 1]" 2
363 1 58 LYS H 1 59 ALA H 3.500 . 3.500 2.533 2.445 2.631 . 0 0 "[ . 1]" 2
364 1 58 LYS QB 1 59 ALA H 2.900 . 2.900 2.787 2.534 3.188 0.288 6 0 "[ . 1]" 2
365 1 59 ALA H 1 59 ALA HA 2.900 . 2.900 2.815 2.785 2.873 . 0 0 "[ . 1]" 2
366 1 57 ALA HA 1 60 LYS H 3.500 . 3.500 3.412 3.171 3.596 0.096 8 0 "[ . 1]" 2
367 1 59 ALA H 1 60 LYS H 2.900 . 2.900 2.588 2.346 2.698 . 0 0 "[ . 1]" 2
368 1 59 ALA MB 1 60 LYS H 2.900 . 2.900 2.932 2.740 3.092 0.192 4 0 "[ . 1]" 2
369 1 60 LYS H 1 60 LYS HB3 2.900 . 2.900 2.597 2.465 2.700 . 0 0 "[ . 1]" 2
370 1 60 LYS H 1 60 LYS HB2 2.900 . 2.900 2.430 2.285 2.563 . 0 0 "[ . 1]" 2
371 1 60 LYS H 1 60 LYS HA 2.900 . 2.900 2.840 2.821 2.876 . 0 0 "[ . 1]" 2
372 1 57 ALA MB 1 61 ASP H 5.000 . 5.000 4.893 4.630 5.218 0.218 7 0 "[ . 1]" 2
373 1 58 LYS HA 1 61 ASP H 3.500 . 3.500 3.376 3.025 3.635 0.135 1 0 "[ . 1]" 2
374 1 60 LYS HB3 1 61 ASP H 2.900 . 2.900 2.652 2.347 2.884 . 0 0 "[ . 1]" 2
375 1 60 LYS HB2 1 61 ASP H 3.500 . 3.500 3.814 3.620 3.934 0.434 7 0 "[ . 1]" 2
376 1 60 LYS HA 1 61 ASP H 5.000 . 5.000 3.593 3.557 3.630 . 0 0 "[ . 1]" 2
377 1 61 ASP H 1 61 ASP QB 2.900 . 2.900 2.283 2.192 2.467 . 0 0 "[ . 1]" 2
378 1 61 ASP H 1 61 ASP HA 2.900 . 2.900 2.814 2.776 2.851 . 0 0 "[ . 1]" 2
379 1 58 LYS HA 1 62 ASP H 5.000 . 5.000 4.134 3.905 4.540 . 0 0 "[ . 1]" 2
380 1 59 ALA HA 1 62 ASP H 3.500 . 3.500 3.409 3.045 3.790 0.290 8 0 "[ . 1]" 2
381 1 61 ASP H 1 62 ASP H 2.900 . 2.900 2.576 2.428 2.682 . 0 0 "[ . 1]" 2
382 1 61 ASP QB 1 62 ASP H 3.120 . 3.120 2.657 2.487 2.895 . 0 0 "[ . 1]" 2
383 1 61 ASP HA 1 62 ASP H 5.000 . 5.000 3.582 3.532 3.615 . 0 0 "[ . 1]" 2
384 1 62 ASP H 1 62 ASP QB 2.590 . 2.590 2.300 2.182 2.478 . 0 0 "[ . 1]" 2
385 1 62 ASP H 1 62 ASP HA 2.900 . 2.900 2.797 2.754 2.830 . 0 0 "[ . 1]" 2
386 1 62 ASP H 1 63 TYR H 2.900 . 2.900 2.657 2.494 2.827 . 0 0 "[ . 1]" 2
387 1 62 ASP H 1 64 ASP H 5.000 . 5.000 4.321 4.016 4.604 . 0 0 "[ . 1]" 2
388 1 5 PRO QB 1 63 TYR QD 5.000 . 5.000 3.113 2.276 3.959 . 0 0 "[ . 1]" 2
389 1 7 ARG HA 1 63 TYR QD 3.500 . 3.500 3.415 2.812 4.348 0.848 7 2 "[ .-+ 1]" 2
390 1 8 PRO QD 1 63 TYR QD 4.460 . 4.460 2.827 2.434 2.984 . 0 0 "[ . 1]" 2
391 1 8 PRO QG 1 63 TYR QD 3.500 . 3.500 3.033 2.654 3.896 0.396 4 0 "[ . 1]" 2
392 1 63 TYR HB3 1 63 TYR QD 2.900 . 2.900 2.321 2.291 2.380 . 0 0 "[ . 1]" 2
393 1 63 TYR HB2 1 63 TYR QD 2.900 . 2.900 2.598 2.469 2.745 . 0 0 "[ . 1]" 2
394 1 63 TYR QD 1 67 VAL QG 3.500 . 3.500 3.027 2.720 3.284 . 0 0 "[ . 1]" 2
395 1 5 PRO QB 1 63 TYR QE 5.000 . 5.000 3.359 2.164 4.506 . 0 0 "[ . 1]" 2
396 1 7 ARG HA 1 63 TYR QE 2.900 . 2.900 3.606 3.052 4.354 1.454 7 6 "[ **.*+ *-]" 2
397 1 8 PRO QG 1 63 TYR QE 2.900 . 2.900 3.997 3.214 5.470 2.570 4 7 "[- *+.** **]" 2
398 1 8 PRO QD 1 63 TYR QE 4.460 . 4.460 3.331 2.635 3.864 . 0 0 "[ . 1]" 2
399 1 63 TYR HB2 1 63 TYR QE 5.000 . 5.000 4.466 4.448 4.491 . 0 0 "[ . 1]" 2
400 1 63 TYR HA 1 63 TYR QE 5.000 . 5.000 4.605 4.553 4.694 . 0 0 "[ . 1]" 2
401 1 63 TYR QE 1 67 VAL QG 2.900 . 2.900 2.748 2.646 2.937 0.037 9 0 "[ . 1]" 2
402 1 60 LYS HA 1 63 TYR H 3.500 . 3.500 3.569 3.218 3.932 0.432 1 0 "[ . 1]" 2
403 1 62 ASP QB 1 63 TYR H 3.120 . 3.120 2.767 2.398 3.107 . 0 0 "[ . 1]" 2
404 1 63 TYR H 1 63 TYR QD 5.000 . 5.000 4.181 4.156 4.231 . 0 0 "[ . 1]" 2
405 1 63 TYR H 1 63 TYR HB3 2.900 . 2.900 2.496 2.452 2.651 . 0 0 "[ . 1]" 2
406 1 63 TYR H 1 63 TYR HB2 2.900 . 2.900 2.526 2.424 2.651 . 0 0 "[ . 1]" 2
407 1 63 TYR H 1 63 TYR HA 2.900 . 2.900 2.788 2.735 2.840 . 0 0 "[ . 1]" 2
408 1 61 ASP HA 1 64 ASP H 3.500 . 3.500 3.604 3.429 4.115 0.615 6 1 "[ .+ 1]" 2
409 1 63 TYR H 1 64 ASP H 2.900 . 2.900 2.712 2.587 2.895 . 0 0 "[ . 1]" 2
410 1 63 TYR QD 1 64 ASP H 3.500 . 3.500 3.669 3.453 3.814 0.314 7 0 "[ . 1]" 2
411 1 63 TYR HB3 1 64 ASP H 2.900 . 2.900 2.561 2.312 2.831 . 0 0 "[ . 1]" 2
412 1 63 TYR HB2 1 64 ASP H 5.000 . 5.000 3.906 3.772 4.055 . 0 0 "[ . 1]" 2
413 1 63 TYR HA 1 64 ASP H 5.000 . 5.000 3.601 3.565 3.623 . 0 0 "[ . 1]" 2
414 1 64 ASP H 1 64 ASP HB2 2.900 . 2.900 2.332 2.170 2.478 . 0 0 "[ . 1]" 2
415 1 64 ASP H 1 64 ASP HB3 3.500 . 3.500 2.625 2.467 2.811 . 0 0 "[ . 1]" 2
416 1 64 ASP H 1 64 ASP HA 2.900 . 2.900 2.748 2.709 2.792 . 0 0 "[ . 1]" 2
417 1 64 ASP H 1 65 ARG H 2.900 . 2.900 2.775 2.616 2.898 . 0 0 "[ . 1]" 2
418 1 64 ASP H 1 65 ARG HA 5.000 . 5.000 5.314 5.201 5.407 0.407 8 0 "[ . 1]" 2
419 1 62 ASP HA 1 65 ARG H 5.000 . 5.000 3.712 3.163 4.229 . 0 0 "[ . 1]" 2
420 1 64 ASP HB2 1 65 ARG H 3.500 . 3.500 3.873 3.723 3.954 0.454 4 0 "[ . 1]" 2
421 1 64 ASP HB3 1 65 ARG H 5.000 . 5.000 2.663 2.545 2.832 . 0 0 "[ . 1]" 2
422 1 64 ASP HA 1 65 ARG H 5.000 . 5.000 3.589 3.564 3.610 . 0 0 "[ . 1]" 2
423 1 65 ARG H 1 65 ARG QD 5.000 . 5.000 4.216 2.925 4.703 . 0 0 "[ . 1]" 2
424 1 65 ARG H 1 65 ARG QB 2.900 . 2.900 2.336 2.201 2.652 . 0 0 "[ . 1]" 2
425 1 65 ARG H 1 65 ARG HA 2.900 . 2.900 2.838 2.807 2.875 . 0 0 "[ . 1]" 2
426 1 62 ASP HA 1 66 ALA H 5.000 . 5.000 4.144 3.693 4.566 . 0 0 "[ . 1]" 2
427 1 63 TYR HA 1 66 ALA H 3.500 . 3.500 3.632 3.325 3.841 0.341 8 0 "[ . 1]" 2
428 1 65 ARG H 1 66 ALA H 2.900 . 2.900 2.510 2.308 2.650 . 0 0 "[ . 1]" 2
429 1 65 ARG QB 1 66 ALA H 2.900 . 2.900 2.725 2.505 3.041 0.141 4 0 "[ . 1]" 2
430 1 65 ARG HA 1 66 ALA H 3.500 . 3.500 3.581 3.519 3.621 0.121 5 0 "[ . 1]" 2
431 1 66 ALA H 1 66 ALA HA 2.900 . 2.900 2.801 2.754 2.830 . 0 0 "[ . 1]" 2
432 1 66 ALA H 1 67 VAL H 2.900 . 2.900 2.719 2.589 2.825 . 0 0 "[ . 1]" 2
433 1 66 ALA H 1 67 VAL QG 5.000 . 5.000 3.654 3.519 3.724 . 0 0 "[ . 1]" 2
434 1 66 ALA MB 1 67 VAL H 2.900 . 2.900 2.806 2.646 2.932 0.032 8 0 "[ . 1]" 2
435 1 66 ALA HA 1 67 VAL H 3.500 . 3.500 3.607 3.593 3.628 0.128 6 0 "[ . 1]" 2
436 1 67 VAL H 1 67 VAL QG 2.900 . 2.900 1.918 1.879 1.959 . 0 0 "[ . 1]" 2
437 1 67 VAL H 1 67 VAL HB 3.500 . 3.500 3.669 3.656 3.692 0.192 1 0 "[ . 1]" 2
438 1 67 VAL H 1 67 VAL HA 2.900 . 2.900 2.827 2.816 2.846 . 0 0 "[ . 1]" 2
439 1 67 VAL H 1 68 LYS H 2.900 . 2.900 2.623 2.485 2.737 . 0 0 "[ . 1]" 2
440 1 67 VAL H 1 69 GLU H 5.000 . 5.000 4.308 4.021 4.662 . 0 0 "[ . 1]" 2
441 1 67 VAL QG 1 68 LYS H . . 2.900 2.676 2.537 2.851 . 0 0 "[ . 1]" 2
442 1 67 VAL HB 1 68 LYS H 3.500 . 3.500 4.140 4.053 4.258 0.758 9 10 [****-***+*] 2
443 1 67 VAL HA 1 68 LYS H 3.500 . 3.500 3.488 3.447 3.528 0.028 7 0 "[ . 1]" 2
444 1 68 LYS H 1 68 LYS QG 4.460 . 4.460 3.469 2.258 4.063 . 0 0 "[ . 1]" 2
445 1 68 LYS H 1 68 LYS QB 2.900 . 2.900 2.299 2.211 2.447 . 0 0 "[ . 1]" 2
446 1 68 LYS H 1 68 LYS HA 2.900 . 2.900 2.835 2.803 2.868 . 0 0 "[ . 1]" 2
447 1 66 ALA HA 1 69 GLU H 3.500 . 3.500 3.481 3.180 3.832 0.332 9 0 "[ . 1]" 2
448 1 68 LYS H 1 69 GLU H 2.900 . 2.900 2.517 2.412 2.589 . 0 0 "[ . 1]" 2
449 1 69 GLU H 1 69 GLU QG 3.500 . 3.500 2.365 2.161 3.398 . 0 0 "[ . 1]" 2
450 1 69 GLU H 1 69 GLU QB 2.300 . 2.300 2.431 2.377 2.514 0.214 3 0 "[ . 1]" 2
451 1 69 GLU H 1 69 GLU HA 2.900 . 2.900 2.853 2.822 2.904 0.004 10 0 "[ . 1]" 2
452 1 70 PHE QD 1 71 GLU QG 4.460 . 4.460 2.512 2.189 3.232 . 0 0 "[ . 1]" 2
453 1 5 PRO QD 1 70 PHE QD 5.000 . 5.000 3.164 2.625 3.446 . 0 0 "[ . 1]" 2
454 1 67 VAL QG 1 70 PHE QD 5.000 . 5.000 3.564 3.063 4.002 . 0 0 "[ . 1]" 2
455 1 67 VAL HA 1 70 PHE QD 3.500 . 3.500 3.523 3.288 3.867 0.367 6 0 "[ . 1]" 2
456 1 70 PHE QB 1 70 PHE QD 2.300 . 2.300 2.158 2.143 2.168 . 0 0 "[ . 1]" 2
457 1 70 PHE HA 1 70 PHE QD 2.900 . 2.900 2.565 2.329 3.187 0.287 10 0 "[ . 1]" 2
458 1 70 PHE QD 1 71 GLU HA 3.500 . 3.500 3.992 3.244 4.498 0.998 3 5 "[ *+ * -* 1]" 2
459 1 4 LYS QG 1 70 PHE QE 5.000 . 5.000 3.239 2.160 4.276 . 0 0 "[ . 1]" 2
460 1 4 LYS QE 1 70 PHE QE 5.000 . 5.000 4.093 2.735 5.577 0.577 3 1 "[ + . 1]" 2
461 1 4 LYS HB2 1 70 PHE QE 5.000 . 5.000 4.046 3.401 4.574 . 0 0 "[ . 1]" 2
462 1 4 LYS HA 1 70 PHE QE 5.000 . 5.000 2.973 2.181 3.521 . 0 0 "[ . 1]" 2
463 1 70 PHE HA 1 70 PHE QE 5.000 . 5.000 4.606 4.503 4.751 . 0 0 "[ . 1]" 2
464 1 67 VAL HA 1 70 PHE H 3.500 . 3.500 3.112 2.898 3.269 . 0 0 "[ . 1]" 2
465 1 69 GLU H 1 70 PHE H 2.900 . 2.900 2.438 2.326 2.556 . 0 0 "[ . 1]" 2
466 1 69 GLU QB 1 70 PHE H 2.900 . 2.900 2.826 2.581 3.537 0.637 10 1 "[ . +]" 2
467 1 70 PHE H 1 70 PHE QD 5.000 . 5.000 4.159 4.139 4.240 . 0 0 "[ . 1]" 2
468 1 70 PHE H 1 70 PHE QB 2.300 . 2.300 2.193 2.157 2.291 . 0 0 "[ . 1]" 2
469 1 67 VAL HA 1 71 GLU H 5.000 . 5.000 3.754 3.431 4.242 . 0 0 "[ . 1]" 2
470 1 68 LYS HA 1 71 GLU H 3.500 . 3.500 3.908 3.578 4.550 1.050 10 1 "[ . +]" 2
471 1 70 PHE H 1 71 GLU H 2.900 . 2.900 2.706 2.625 2.746 . 0 0 "[ . 1]" 2
472 1 70 PHE QD 1 71 GLU H 3.500 . 3.500 3.609 3.124 3.885 0.385 2 0 "[ . 1]" 2
473 1 70 PHE QB 1 71 GLU H 2.900 . 2.900 2.397 2.021 2.530 . 0 0 "[ . 1]" 2
474 1 70 PHE HA 1 71 GLU H 3.500 . 3.500 3.627 3.619 3.637 0.137 4 0 "[ . 1]" 2
475 1 71 GLU H 1 71 GLU QG 2.900 . 2.900 2.354 1.966 2.459 . 0 0 "[ . 1]" 2
476 1 71 GLU H 1 71 GLU QB 2.900 . 2.900 2.454 2.373 2.907 0.007 10 0 "[ . 1]" 2
477 1 71 GLU H 1 72 ALA H 2.900 . 2.900 2.598 2.346 2.859 . 0 0 "[ . 1]" 2
478 1 71 GLU H 1 72 ALA MB 3.500 . 3.500 4.299 4.175 4.735 1.235 10 10 [********-+] 2
479 1 69 GLU HA 1 72 ALA H 3.500 . 3.500 3.670 3.286 3.994 0.494 10 0 "[ . 1]" 2
480 1 70 PHE QB 1 72 ALA H 5.000 . 5.000 4.414 4.014 4.512 . 0 0 "[ . 1]" 2
481 1 71 GLU QG 1 72 ALA H 5.000 . 5.000 4.349 3.467 4.530 . 0 0 "[ . 1]" 2
482 1 71 GLU QB 1 72 ALA H 3.500 . 3.500 3.495 3.022 4.045 0.545 10 1 "[ . +]" 2
483 1 71 GLU HA 1 72 ALA H 3.500 . 3.500 3.327 3.030 3.521 0.021 6 0 "[ . 1]" 2
484 1 72 ALA H 1 72 ALA MB 2.300 . 2.300 2.384 2.275 3.026 0.726 10 1 "[ . +]" 2
485 1 72 ALA H 1 72 ALA HA 2.900 . 2.900 2.832 2.162 2.942 0.042 7 0 "[ . 1]" 2
486 1 73 ASN QB 1 73 ASN HD21 2.900 . 2.900 2.422 2.229 2.640 . 0 0 "[ . 1]" 2
487 1 72 ALA H 1 73 ASN H 3.500 . 3.500 2.908 2.122 3.779 0.279 6 0 "[ . 1]" 2
488 1 72 ALA HA 1 73 ASN H 3.500 . 3.500 3.023 2.445 3.640 0.140 9 0 "[ . 1]" 2
489 1 73 ASN H 1 74 GLY H 5.000 . 5.000 4.149 2.994 4.612 . 0 0 "[ . 1]" 2
490 1 4 LYS HA 1 5 PRO QD 2.590 . 2.590 2.115 2.063 2.160 . 0 0 "[ . 1]" 2
491 1 5 PRO HA 1 5 PRO QB 2.300 . 2.300 2.255 2.240 2.260 . 0 0 "[ . 1]" 2
492 1 5 PRO HA 1 5 PRO QG 3.500 . 3.500 3.582 3.573 3.588 0.088 2 0 "[ . 1]" 2
493 1 5 PRO QB 1 66 ALA MB 5.000 . 5.000 3.179 1.954 4.963 . 0 0 "[ . 1]" 2
494 1 5 PRO QD 1 67 VAL QG 4.460 . 4.460 3.642 3.010 4.088 . 0 0 "[ . 1]" 2
495 1 5 PRO QG 1 67 VAL QG 4.460 . 4.460 2.323 2.120 2.684 . 0 0 "[ . 1]" 2
496 1 6 LYS HA 1 6 LYS QB 2.050 . 2.050 2.398 2.347 2.499 0.449 4 0 "[ . 1]" 2
497 1 7 ARG HA 1 8 PRO QD 2.590 . 2.590 2.127 2.063 2.208 . 0 0 "[ . 1]" 2
498 1 7 ARG HA 1 8 PRO HA 5.000 . 5.000 4.458 4.358 4.593 . 0 0 "[ . 1]" 2
499 1 8 PRO HA 1 59 ALA MB 5.000 . 5.000 3.411 2.109 5.396 0.396 4 0 "[ . 1]" 2
500 1 8 PRO QD 1 59 ALA MB 5.000 . 5.000 4.431 3.597 5.155 0.155 8 0 "[ . 1]" 2
501 1 11 ALA HA 1 11 ALA MB 2.300 . 2.300 2.182 2.176 2.187 . 0 0 "[ . 1]" 2
502 1 11 ALA HA 1 14 LEU QD 3.500 . 3.500 2.498 2.231 2.790 . 0 0 "[ . 1]" 2
503 1 13 MET HA 1 16 LEU QB 3.500 . 3.500 2.783 2.006 3.280 . 0 0 "[ . 1]" 2
504 1 13 MET HA 1 16 LEU HG 3.500 . 3.500 3.436 3.062 3.903 0.403 5 0 "[ . 1]" 2
505 1 14 LEU HA 1 14 LEU QD 2.300 . 2.300 2.181 2.108 2.244 . 0 0 "[ . 1]" 2
506 1 14 LEU HA 1 17 ASN QB 5.000 . 5.000 4.107 3.060 4.919 . 0 0 "[ . 1]" 2
507 1 14 LEU QB 1 14 LEU QD 2.590 . 2.590 1.970 1.951 1.994 . 0 0 "[ . 1]" 2
508 1 15 TRP HA 1 15 TRP QB 2.590 . 2.590 2.363 2.337 2.382 . 0 0 "[ . 1]" 2
509 1 16 LEU HA 1 19 ALA MB 3.500 . 3.500 3.305 2.915 3.829 0.329 5 0 "[ . 1]" 2
510 1 16 LEU QD 1 19 ALA MB 5.000 . 5.000 3.911 3.492 4.397 . 0 0 "[ . 1]" 2
511 1 17 ASN HA 1 17 ASN QB 2.050 . 2.050 2.274 2.162 2.437 0.387 3 0 "[ . 1]" 2
512 1 17 ASN HA 1 20 ARG QB 5.000 . 5.000 2.387 2.188 2.676 . 0 0 "[ . 1]" 2
513 1 17 ASN HA 1 20 ARG QG 5.000 . 5.000 3.871 2.955 4.312 . 0 0 "[ . 1]" 2
514 1 17 ASN HA 1 20 ARG QD 5.000 . 5.000 3.255 2.461 5.133 0.133 8 0 "[ . 1]" 2
515 1 18 SER HA 1 18 SER QB 2.300 . 2.300 2.313 2.191 2.439 0.139 7 0 "[ . 1]" 2
516 1 19 ALA HA 1 19 ALA MB 2.300 . 2.300 2.182 2.178 2.187 . 0 0 "[ . 1]" 2
517 1 19 ALA MB 1 20 ARG HA 5.000 . 5.000 3.996 3.850 4.257 . 0 0 "[ . 1]" 2
518 1 20 ARG HA 1 23 ILE HB 2.900 . 2.900 3.003 2.563 3.411 0.511 5 1 "[ + 1]" 2
519 1 20 ARG HA 1 23 ILE MD 2.900 . 2.900 2.947 2.422 3.459 0.559 7 1 "[ . + 1]" 2
520 1 22 SER HA 1 25 ARG QB 3.500 . 3.500 3.339 2.888 3.738 0.238 7 0 "[ . 1]" 2
521 1 22 SER HA 1 25 ARG QD 5.000 . 5.000 3.633 2.209 5.738 0.738 2 1 "[ + . 1]" 2
522 1 23 ILE HA 1 23 ILE QG 3.500 . 3.500 2.324 2.271 2.364 . 0 0 "[ . 1]" 2
523 1 23 ILE HA 1 23 ILE MG 2.900 . 2.900 2.542 2.472 2.652 . 0 0 "[ . 1]" 2
524 1 23 ILE HA 1 26 GLU QB 5.000 . 5.000 3.117 2.329 3.741 . 0 0 "[ . 1]" 2
525 1 23 ILE HB 1 23 ILE MD 2.900 . 2.900 2.427 2.396 2.467 . 0 0 "[ . 1]" 2
526 1 19 ALA MB 1 23 ILE HB 5.000 . 5.000 4.612 4.228 5.081 0.081 5 0 "[ . 1]" 2
527 1 19 ALA MB 1 23 ILE MD 3.500 . 3.500 2.603 2.276 3.237 . 0 0 "[ . 1]" 2
528 1 19 ALA MB 1 23 ILE QG 5.000 . 5.000 3.025 2.741 3.233 . 0 0 "[ . 1]" 2
529 1 19 ALA MB 1 23 ILE MG 5.000 . 5.000 4.985 4.681 5.422 0.422 5 0 "[ . 1]" 2
530 1 23 ILE MD 1 23 ILE MG 2.900 . 2.900 2.083 2.055 2.120 . 0 0 "[ . 1]" 2
531 1 23 ILE MG 1 24 LYS HA 2.900 . 2.900 3.365 3.154 3.514 0.614 4 3 "[ -+. * 1]" 2
532 1 24 LYS HA 1 24 LYS QD 5.000 . 5.000 3.993 2.315 4.573 . 0 0 "[ . 1]" 2
533 1 24 LYS HA 1 24 LYS QG 3.500 . 3.500 3.172 2.312 3.546 0.046 5 0 "[ . 1]" 2
534 1 25 ARG QB 1 25 ARG QD 3.500 . 3.500 2.338 2.163 2.444 . 0 0 "[ . 1]" 2
535 1 25 ARG QD 1 25 ARG QG 2.050 . 2.050 2.097 2.040 2.163 0.113 2 0 "[ . 1]" 2
536 1 26 GLU HA 1 27 ASN HA 5.000 . 5.000 4.550 4.338 4.652 . 0 0 "[ . 1]" 2
537 1 27 ASN HA 1 28 PRO HA 5.000 . 5.000 4.360 4.289 4.434 . 0 0 "[ . 1]" 2
538 1 27 ASN HA 1 28 PRO QB 4.460 . 4.460 4.435 4.381 4.481 0.021 9 0 "[ . 1]" 2
539 1 27 ASN HA 1 28 PRO QD 2.900 . 2.900 2.090 2.064 2.126 . 0 0 "[ . 1]" 2
540 1 27 ASN HA 1 28 PRO QG 4.460 . 4.460 4.101 4.070 4.140 . 0 0 "[ . 1]" 2
541 1 27 ASN HA 1 30 ILE MD 5.000 . 5.000 4.619 4.355 4.964 . 0 0 "[ . 1]" 2
542 1 27 ASN HA 1 30 ILE MG 5.000 . 5.000 4.804 4.675 4.932 . 0 0 "[ . 1]" 2
543 1 27 ASN QB 1 30 ILE MD 4.460 . 4.460 2.400 2.076 2.877 . 0 0 "[ . 1]" 2
544 1 27 ASN QB 1 30 ILE MG 3.120 . 3.120 2.203 2.055 2.319 . 0 0 "[ . 1]" 2
545 1 28 PRO HA 1 28 PRO QG 3.120 . 3.120 3.571 3.565 3.575 0.455 4 0 "[ . 1]" 2
546 1 27 ASN QB 1 28 PRO QD 3.970 . 3.970 2.405 2.239 2.645 . 0 0 "[ . 1]" 2
547 1 27 ASN QB 1 30 ILE HA 4.460 . 4.460 4.258 4.040 4.477 0.017 6 0 "[ . 1]" 2
548 1 28 PRO QB 1 30 ILE HA 5.000 . 5.000 6.297 6.146 6.468 1.468 5 10 [****+****-] 2
549 1 30 ILE HA 1 30 ILE MG 2.900 . 2.900 3.251 3.239 3.257 0.357 10 0 "[ . 1]" 2
550 1 30 ILE HB 1 30 ILE MD 3.500 . 3.500 2.378 2.332 2.408 . 0 0 "[ . 1]" 2
551 1 30 ILE QG 1 35 VAL MG1 5.000 . 5.000 3.794 3.693 4.070 . 0 0 "[ . 1]" 2
552 1 31 LYS HA 1 31 LYS HB2 2.900 . 2.900 3.071 3.046 3.079 0.179 7 0 "[ . 1]" 2
553 1 31 LYS HA 1 31 LYS HB3 2.900 . 2.900 2.561 2.475 2.700 . 0 0 "[ . 1]" 2
554 1 31 LYS HA 1 31 LYS QD 5.000 . 5.000 3.283 2.684 4.222 . 0 0 "[ . 1]" 2
555 1 31 LYS HA 1 31 LYS QE 5.000 . 5.000 4.517 4.100 4.815 . 0 0 "[ . 1]" 2
556 1 31 LYS HA 1 31 LYS QG 3.500 . 3.500 2.473 2.418 2.522 . 0 0 "[ . 1]" 2
557 1 31 LYS HA 1 32 VAL HA 5.000 . 5.000 4.123 4.059 4.168 . 0 0 "[ . 1]" 2
558 1 31 LYS HA 1 34 GLU QB 5.000 . 5.000 4.898 4.720 5.548 0.548 2 1 "[ + . 1]" 2
559 1 32 VAL HA 1 32 VAL HB 2.300 . 2.300 2.467 2.398 2.521 0.221 7 0 "[ . 1]" 2
560 1 32 VAL HA 1 35 VAL HB 3.500 . 3.500 2.777 2.169 3.756 0.256 5 0 "[ . 1]" 2
561 1 32 VAL HA 1 35 VAL MG2 2.900 . 2.900 2.519 2.166 2.960 0.060 3 0 "[ . 1]" 2
562 1 32 VAL HA 1 35 VAL MG1 5.000 . 5.000 4.021 3.642 4.580 . 0 0 "[ . 1]" 2
563 1 34 GLU HA 1 37 LYS QB 2.900 . 2.900 2.792 2.034 3.156 0.256 9 0 "[ . 1]" 2
564 1 30 ILE MD 1 35 VAL HA 2.900 . 2.900 2.832 2.669 2.997 0.097 8 0 "[ . 1]" 2
565 1 30 ILE MG 1 35 VAL HA 2.900 . 2.900 3.970 3.653 4.286 1.386 7 10 [***-**+***] 2
566 1 35 VAL HA 1 35 VAL HB 2.900 . 2.900 3.056 3.041 3.064 0.164 5 0 "[ . 1]" 2
567 1 35 VAL HA 1 35 VAL MG1 2.900 . 2.900 2.499 2.419 2.615 . 0 0 "[ . 1]" 2
568 1 35 VAL HA 1 35 VAL MG2 2.900 . 2.900 2.313 2.264 2.361 . 0 0 "[ . 1]" 2
569 1 30 ILE MG 1 35 VAL MG2 5.000 . 5.000 2.162 2.030 2.543 . 0 0 "[ . 1]" 2
570 1 30 ILE MD 1 35 VAL MG2 2.900 . 2.900 2.668 2.298 2.965 0.065 5 0 "[ . 1]" 2
571 1 16 LEU QD 1 36 ALA HA 4.460 . 4.460 2.646 2.171 4.096 . 0 0 "[ . 1]" 2
572 1 35 VAL MG1 1 36 ALA HA 5.000 . 5.000 3.646 3.519 3.748 . 0 0 "[ . 1]" 2
573 1 16 LEU QD 1 36 ALA MB 5.000 . 5.000 3.098 2.513 4.170 . 0 0 "[ . 1]" 2
574 1 37 LYS HA 1 37 LYS QB 2.300 . 2.300 2.417 2.363 2.459 0.159 9 0 "[ . 1]" 2
575 1 37 LYS HA 1 37 LYS QD 5.000 . 5.000 3.444 2.188 4.152 . 0 0 "[ . 1]" 2
576 1 37 LYS HA 1 37 LYS QE 5.000 . 5.000 4.674 3.235 5.249 0.249 1 0 "[ . 1]" 2
577 1 38 ARG HA 1 38 ARG QD 2.590 . 2.590 2.276 2.063 3.102 0.512 8 1 "[ . + 1]" 2
578 1 38 ARG HA 1 41 GLU QB 3.500 . 3.500 4.052 3.730 4.752 1.252 2 5 "[*+ * *-1]" 2
579 1 38 ARG HA 1 41 GLU QG 5.000 . 5.000 3.534 2.794 5.814 0.814 9 1 "[ . +1]" 2
580 1 40 GLY QA 1 43 TRP QB 4.460 . 4.460 2.684 2.384 4.105 . 0 0 "[ . 1]" 2
581 1 41 GLU HA 1 41 GLU QB 2.300 . 2.300 2.372 2.112 2.413 0.113 7 0 "[ . 1]" 2
582 1 42 LEU HA 1 42 LEU MD2 2.300 . 2.300 2.174 2.127 2.218 . 0 0 "[ . 1]" 2
583 1 42 LEU HA 1 42 LEU HG 2.900 . 2.900 3.051 2.937 3.118 0.218 5 0 "[ . 1]" 2
584 1 42 LEU HB2 1 42 LEU MD1 2.900 . 2.900 2.319 2.296 2.337 . 0 0 "[ . 1]" 2
585 1 42 LEU HB3 1 42 LEU MD2 2.900 . 2.900 2.419 2.380 2.445 . 0 0 "[ . 1]" 2
586 1 42 LEU HB3 1 42 LEU MD1 2.900 . 2.900 2.500 2.487 2.513 . 0 0 "[ . 1]" 2
587 1 43 TRP HA 1 46 MET QB 5.000 . 5.000 2.855 2.068 4.256 . 0 0 "[ . 1]" 2
588 1 43 TRP HA 1 46 MET ME 5.000 . 5.000 3.169 1.960 5.092 0.092 8 0 "[ . 1]" 2
589 1 44 ARG HA 1 44 ARG QB 2.590 . 2.590 2.437 2.393 2.526 . 0 0 "[ . 1]" 2
590 1 44 ARG HA 1 44 ARG QG 3.500 . 3.500 2.455 2.301 2.948 . 0 0 "[ . 1]" 2
591 1 45 ALA HA 1 45 ALA MB 2.300 . 2.300 2.180 2.174 2.193 . 0 0 "[ . 1]" 2
592 1 46 MET HA 1 46 MET QG 3.500 . 3.500 2.623 2.214 3.440 . 0 0 "[ . 1]" 2
593 1 47 LYS QB 1 48 ASP HA 5.000 . 5.000 4.208 4.058 4.476 . 0 0 "[ . 1]" 2
594 1 46 MET ME 1 49 LYS HA 5.000 . 5.000 3.090 2.453 3.988 . 0 0 "[ . 1]" 2
595 1 50 SER HA 1 53 GLU QB 2.900 . 2.900 2.789 2.129 4.336 1.436 7 2 "[ - + 1]" 2
596 1 51 GLU HA 1 51 GLU QB 2.300 . 2.300 2.396 2.341 2.427 0.127 3 0 "[ . 1]" 2
597 1 51 GLU HA 1 54 ALA MB 5.000 . 5.000 3.260 3.029 3.662 . 0 0 "[ . 1]" 2
598 1 52 TRP HA 1 55 LYS QB 3.500 . 3.500 2.720 2.480 2.881 . 0 0 "[ . 1]" 2
599 1 54 ALA HA 1 54 ALA MB 2.300 . 2.300 2.183 2.177 2.186 . 0 0 "[ . 1]" 2
600 1 54 ALA HA 1 57 ALA MB 2.900 . 2.900 2.786 2.509 2.995 0.095 10 0 "[ . 1]" 2
601 1 14 LEU QD 1 56 ALA HA 2.900 . 2.900 2.939 2.730 3.245 0.345 9 0 "[ . 1]" 2
602 1 56 ALA HA 1 56 ALA MB 2.300 . 2.300 2.180 2.175 2.186 . 0 0 "[ . 1]" 2
603 1 57 ALA HA 1 57 ALA MB 2.300 . 2.300 2.180 2.177 2.183 . 0 0 "[ . 1]" 2
604 1 58 LYS HA 1 58 LYS QD 5.000 . 5.000 3.491 2.175 4.301 . 0 0 "[ . 1]" 2
605 1 58 LYS HA 1 58 LYS QE 5.000 . 5.000 4.479 3.978 5.155 0.155 2 0 "[ . 1]" 2
606 1 58 LYS HA 1 61 ASP QB 3.120 . 3.120 2.920 2.379 3.315 0.195 1 0 "[ . 1]" 2
607 1 59 ALA HA 1 59 ALA MB 2.300 . 2.300 2.178 2.167 2.183 . 0 0 "[ . 1]" 2
608 1 59 ALA HA 1 62 ASP QB 2.900 . 2.900 2.546 2.161 3.034 0.134 8 0 "[ . 1]" 2
609 1 59 ALA HA 1 62 ASP HB2 3.500 . 3.500 3.013 2.404 3.585 0.085 2 0 "[ . 1]" 2
610 1 60 LYS HA 1 63 TYR HB2 5.000 . 5.000 3.494 2.776 4.081 . 0 0 "[ . 1]" 2
611 1 60 LYS HA 1 63 TYR HB3 5.000 . 5.000 2.956 2.642 3.322 . 0 0 "[ . 1]" 2
612 1 60 LYS HA 1 60 LYS HB3 2.900 . 2.900 3.077 3.068 3.082 0.182 4 0 "[ . 1]" 2
613 1 61 ASP HA 1 64 ASP HB2 5.000 . 5.000 3.602 3.075 4.478 . 0 0 "[ . 1]" 2
614 1 61 ASP HA 1 64 ASP HB3 5.000 . 5.000 3.284 2.821 4.336 . 0 0 "[ . 1]" 2
615 1 62 ASP HA 1 65 ARG QB 3.500 . 3.500 3.279 2.529 3.878 0.378 7 0 "[ . 1]" 2
616 1 62 ASP HA 1 65 ARG QD 5.000 . 5.000 4.288 3.623 5.064 0.064 7 0 "[ . 1]" 2
617 1 63 TYR HA 1 63 TYR HB2 2.900 . 2.900 2.508 2.489 2.555 . 0 0 "[ . 1]" 2
618 1 63 TYR HA 1 66 ALA MB 3.500 . 3.500 2.783 2.331 3.212 . 0 0 "[ . 1]" 2
619 1 63 TYR HA 1 67 VAL QG 3.500 . 3.500 3.421 3.170 3.712 0.212 4 0 "[ . 1]" 2
620 1 8 PRO QD 1 63 TYR HB3 5.000 . 5.000 3.752 3.069 5.038 0.038 6 0 "[ . 1]" 2
621 1 8 PRO QD 1 63 TYR HB2 5.000 . 5.000 3.002 2.611 3.656 . 0 0 "[ . 1]" 2
622 1 64 ASP HA 1 64 ASP HB2 2.300 . 2.300 2.564 2.508 2.647 0.347 10 0 "[ . 1]" 2
623 1 64 ASP HA 1 64 ASP HB3 2.900 . 2.900 3.088 3.085 3.094 0.194 2 0 "[ . 1]" 2
624 1 64 ASP HA 1 67 VAL HB 5.000 . 5.000 5.642 5.321 5.872 0.872 2 8 "[*+*-.*** *]" 2
625 1 64 ASP HA 1 67 VAL QG . . 3.500 2.561 2.306 2.763 . 0 0 "[ . 1]" 2
626 1 66 ALA HA 1 66 ALA MB 2.300 . 2.300 2.172 2.164 2.179 . 0 0 "[ . 1]" 2
627 1 66 ALA HA 1 69 GLU QB 2.900 . 2.900 3.234 2.756 3.816 0.916 9 4 "[ **.- +1]" 2
628 1 66 ALA HA 1 69 GLU QG 5.000 . 5.000 3.569 3.048 5.210 0.210 9 0 "[ . 1]" 2
629 1 67 VAL HA 1 67 VAL HB 2.900 . 2.900 2.469 2.445 2.489 . 0 0 "[ . 1]" 2
630 1 67 VAL HA 1 67 VAL QG . . 2.300 2.207 2.177 2.254 . 0 0 "[ . 1]" 2
631 1 5 PRO QB 1 67 VAL HA 5.000 . 5.000 4.944 3.329 5.999 0.999 9 4 "[ *.-* +1]" 2
632 1 5 PRO QG 1 67 VAL HA 3.500 . 3.500 3.437 2.667 4.106 0.606 7 2 "[ . + -1]" 2
633 1 67 VAL HA 1 70 PHE HA 5.000 . 5.000 4.898 4.706 5.112 0.112 5 0 "[ . 1]" 2
634 1 67 VAL HA 1 70 PHE QB 2.900 . 2.900 2.121 2.036 2.252 . 0 0 "[ . 1]" 2
635 1 67 VAL QG 1 68 LYS HA 5.000 . 5.000 3.480 3.334 3.668 . 0 0 "[ . 1]" 2
636 1 70 PHE HA 1 70 PHE QB 2.300 . 2.300 2.418 2.389 2.458 0.158 10 0 "[ . 1]" 2
637 1 70 PHE HA 1 73 ASN QB 5.000 . 5.000 4.797 3.791 6.378 1.378 10 1 "[ . +]" 2
638 1 67 VAL QG 1 70 PHE QB 5.000 . 5.000 3.305 3.036 3.539 . 0 0 "[ . 1]" 2
639 1 67 VAL QG 1 71 GLU QG 5.000 . 5.000 3.774 3.453 4.410 . 0 0 "[ . 1]" 2
640 1 72 ALA HA 1 72 ALA MB 2.300 . 2.300 2.175 2.149 2.194 . 0 0 "[ . 1]" 2
641 1 72 ALA MB 1 73 ASN HA 5.000 . 5.000 4.153 3.812 4.350 . 0 0 "[ . 1]" 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 35
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 314.798
_Distance_constraint_stats_list.Viol_max 1.511
_Distance_constraint_stats_list.Viol_rms 0.2856
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0899
_Distance_constraint_stats_list.Viol_average_violations_only 0.6996
_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 6 LYS 0.000 0.000 . 0 "[ . 1]"
1 7 ARG 0.000 0.000 . 0 "[ . 1]"
1 9 LEU 0.000 0.000 . 0 "[ . 1]"
1 10 SER 2.489 0.795 10 1 "[ . +]"
1 11 ALA 0.000 0.000 . 0 "[ . 1]"
1 13 MET 17.257 1.476 2 8 "[*+**-* **]"
1 31 LYS 0.000 0.000 . 0 "[ . 1]"
1 32 VAL 0.000 0.000 . 0 "[ . 1]"
1 33 THR 9.255 1.511 8 9 "[*****-*+ *]"
1 48 ASP 0.000 0.000 . 0 "[ . 1]"
1 49 LYS 0.000 0.000 . 0 "[ . 1]"
2 2 DG 0.000 0.000 . 0 "[ . 1]"
2 3 DA 2.332 1.081 3 1 "[ + . 1]"
2 4 DT 2.637 0.795 10 1 "[ . +]"
2 5 DA 0.000 0.000 . 0 "[ . 1]"
2 6 DT 9.072 1.511 8 9 "[*****-*+ *]"
2 7 DT 0.000 0.000 . 0 "[ . 1]"
2 10 DG 0.000 0.000 . 0 "[ . 1]"
2 11 DA 0.000 0.000 . 0 "[ . 1]"
2 12 DG 0.000 0.000 . 0 "[ . 1]"
2 13 DC 0.000 0.000 . 0 "[ . 1]"
2 14 DC 0.000 0.000 . 0 "[ . 1]"
3 2 DG 0.000 0.000 . 0 "[ . 1]"
3 3 DC 0.000 0.000 . 0 "[ . 1]"
3 4 DT 0.742 0.252 6 0 "[ . 1]"
3 5 DC 1.737 1.081 3 1 "[ + . 1]"
3 6 DA 0.183 0.183 8 0 "[ . 1]"
3 7 DA 7.210 1.264 2 7 "[*+* -* **]"
3 8 DT 10.046 1.476 2 8 "[*+*-** **]"
3 9 DA 7.210 1.264 2 7 "[*+* -* **]"
3 10 DT 0.000 0.000 . 0 "[ . 1]"
3 11 DC 0.000 0.000 . 0 "[ . 1]"
3 12 DG 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 33 THR MG 2 6 DT H1' 4.000 . 4.000 4.907 4.468 5.511 1.511 8 9 "[*****-*+ *]" 3
2 1 33 THR MG 2 7 DT H1' 5.000 . 5.000 3.195 2.493 4.889 . 0 0 "[ . 1]" 3
3 1 33 THR MG 3 7 DA H1' 6.000 . 6.000 4.804 4.162 5.502 . 0 0 "[ . 1]" 3
4 1 33 THR MG 3 6 DA H1' 6.000 . 6.000 5.730 5.068 6.183 0.183 8 0 "[ . 1]" 3
5 1 33 THR MG 3 7 DA H2 6.000 . 6.000 2.941 2.328 3.981 . 0 0 "[ . 1]" 3
6 1 13 MET SD 2 5 DA N9 7.000 . 7.000 4.682 4.085 5.848 . 0 0 "[ . 1]" 3
7 1 13 MET SD 3 8 DT N1 7.000 . 7.000 8.005 7.207 8.476 1.476 2 8 "[*+*-** **]" 3
8 1 13 MET SD 2 4 DT N1 7.000 . 7.000 5.803 4.961 6.651 . 0 0 "[ . 1]" 3
9 1 13 MET SD 3 7 DA N9 7.000 . 7.000 7.672 6.506 8.264 1.264 2 7 "[*+* -* **]" 3
10 1 10 SER QB 2 4 DT H4' 5.000 . 5.000 5.118 4.039 5.795 0.795 10 1 "[ . +]" 3
11 1 6 LYS H 1 7 ARG H 3.300 3.300 103.300 4.322 3.599 4.590 . 0 0 "[ . 1]" 3
12 1 9 LEU H 1 10 SER H 3.300 3.300 103.300 4.219 3.446 4.618 . 0 0 "[ . 1]" 3
13 1 10 SER H 1 11 ALA H 3.300 3.300 103.300 4.260 3.597 4.564 . 0 0 "[ . 1]" 3
14 1 31 LYS H 1 32 VAL H 3.300 3.300 103.300 4.545 4.483 4.605 . 0 0 "[ . 1]" 3
15 1 48 ASP H 1 49 LYS H 3.300 3.300 103.300 4.386 3.865 4.569 . 0 0 "[ . 1]" 3
16 2 2 DG P 2 4 DT P 10.500 10.500 30.500 13.072 12.411 13.362 . 0 0 "[ . 1]" 3
17 2 3 DA P 2 5 DA P 10.500 10.500 30.500 12.629 11.865 13.179 . 0 0 "[ . 1]" 3
18 2 4 DT P 2 6 DT P 10.500 10.500 30.500 12.426 11.705 13.021 . 0 0 "[ . 1]" 3
19 2 5 DA P 2 7 DT P 10.500 10.500 30.500 13.039 12.124 13.390 . 0 0 "[ . 1]" 3
20 2 10 DG P 2 12 DG P 10.500 10.500 30.500 13.417 13.021 13.552 . 0 0 "[ . 1]" 3
21 2 11 DA P 2 13 DC P 10.500 10.500 30.500 12.852 12.589 13.079 . 0 0 "[ . 1]" 3
22 2 12 DG P 2 14 DC P 10.500 10.500 30.500 12.882 12.629 13.036 . 0 0 "[ . 1]" 3
23 3 2 DG P 3 4 DT P 10.500 10.500 30.500 12.797 12.582 13.054 . 0 0 "[ . 1]" 3
24 3 3 DC P 3 5 DC P 10.500 10.500 30.500 13.341 13.175 13.464 . 0 0 "[ . 1]" 3
25 3 6 DA P 3 8 DT P 10.500 10.500 30.500 12.886 11.817 13.425 . 0 0 "[ . 1]" 3
26 3 7 DA P 3 9 DA P 10.500 10.500 30.500 12.874 12.662 13.019 . 0 0 "[ . 1]" 3
27 3 8 DT P 3 10 DT P 10.500 10.500 30.500 12.509 12.020 13.111 . 0 0 "[ . 1]" 3
28 3 9 DA P 3 11 DC P 10.500 10.500 30.500 13.250 12.744 13.445 . 0 0 "[ . 1]" 3
29 3 10 DT P 3 12 DG P 10.500 10.500 30.500 12.737 12.539 12.939 . 0 0 "[ . 1]" 3
30 2 3 DA P 3 4 DT P 9.000 9.000 59.000 10.445 8.748 13.048 0.252 6 0 "[ . 1]" 3
31 2 3 DA P 3 5 DC P 9.000 9.000 59.000 10.336 7.919 14.955 1.081 3 1 "[ + . 1]" 3
32 2 3 DA P 3 6 DA P 9.000 9.000 59.000 12.758 10.385 17.403 . 0 0 "[ . 1]" 3
33 2 4 DT P 3 4 DT P 9.000 9.000 59.000 11.184 8.852 15.219 0.148 9 0 "[ . 1]" 3
34 2 4 DT P 3 5 DC P 9.000 9.000 59.000 13.805 9.317 20.162 . 0 0 "[ . 1]" 3
35 2 4 DT P 3 6 DA P 9.000 9.000 59.000 15.993 13.827 21.154 . 0 0 "[ . 1]" 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 44
_Distance_constraint_stats_list.Viol_count 347
_Distance_constraint_stats_list.Viol_total 443.761
_Distance_constraint_stats_list.Viol_max 2.331
_Distance_constraint_stats_list.Viol_rms 0.1651
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1009
_Distance_constraint_stats_list.Viol_average_violations_only 0.1279
_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
2 1 DC 2.916 0.149 4 0 "[ . 1]"
2 2 DG 4.488 0.245 10 0 "[ . 1]"
2 3 DA 1.067 0.118 2 0 "[ . 1]"
2 4 DT 1.676 0.186 8 0 "[ . 1]"
2 5 DA 1.544 0.150 9 0 "[ . 1]"
2 6 DT 3.061 0.516 10 1 "[ . +]"
2 7 DT 1.990 0.516 10 1 "[ . +]"
2 8 DA 2.333 0.871 9 2 "[ . -+1]"
2 9 DA 6.071 2.331 8 5 "[ *-*. +*1]"
2 10 DG 9.338 2.331 8 4 "[ *-*. + 1]"
2 11 DA 2.341 0.385 7 0 "[ . 1]"
2 12 DG 3.029 0.169 6 0 "[ . 1]"
2 13 DC 1.445 0.156 5 0 "[ . 1]"
2 14 DC 11.139 0.566 5 2 "[ +- 1]"
3 1 DG 11.139 0.566 5 2 "[ +- 1]"
3 2 DG 1.445 0.156 5 0 "[ . 1]"
3 3 DC 3.029 0.169 6 0 "[ . 1]"
3 4 DT 2.341 0.385 7 0 "[ . 1]"
3 5 DC 4.870 0.314 6 0 "[ . 1]"
3 6 DA 0.000 0.000 . 0 "[ . 1]"
3 7 DA 1.801 0.305 5 0 "[ . 1]"
3 8 DT 1.544 0.150 9 0 "[ . 1]"
3 9 DA 1.676 0.186 8 0 "[ . 1]"
3 10 DT 1.067 0.118 2 0 "[ . 1]"
3 11 DC 4.488 0.245 10 0 "[ . 1]"
3 12 DG 2.916 0.149 4 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 2 DG N1 3 11 DC N3 3.000 . 3.000 3.126 3.052 3.157 0.157 10 0 "[ . 1]" 4
2 2 2 DG H1 3 11 DC N3 2.000 . 2.000 2.193 2.052 2.245 0.245 10 0 "[ . 1]" 4
3 2 2 DG N2 3 11 DC O2 3.000 . 3.000 2.997 2.904 3.065 0.065 7 0 "[ . 1]" 4
4 2 2 DG O6 3 11 DC N4 3.000 . 3.000 3.116 3.050 3.199 0.199 10 0 "[ . 1]" 4
5 2 3 DA N1 3 10 DT N3 3.000 . 3.000 3.026 3.005 3.064 0.064 9 0 "[ . 1]" 4
6 2 3 DA N1 3 10 DT H3 2.000 . 2.000 2.020 2.002 2.053 0.053 9 0 "[ . 1]" 4
7 2 3 DA N6 3 10 DT O4 3.000 . 3.000 3.061 3.004 3.118 0.118 2 0 "[ . 1]" 4
8 2 4 DT N3 3 9 DA N1 3.000 . 3.000 3.077 3.011 3.162 0.162 8 0 "[ . 1]" 4
9 2 4 DT H3 3 9 DA N1 2.000 . 2.000 2.091 2.017 2.186 0.186 8 0 "[ . 1]" 4
10 2 4 DT O4 3 9 DA N6 3.000 . 3.000 2.945 2.925 2.976 . 0 0 "[ . 1]" 4
11 2 5 DA N1 3 8 DT N3 3.000 . 3.000 3.072 2.991 3.142 0.142 9 0 "[ . 1]" 4
12 2 5 DA N1 3 8 DT H3 2.000 . 2.000 2.072 2.006 2.150 0.150 9 0 "[ . 1]" 4
13 2 5 DA N6 3 8 DT O4 3.000 . 3.000 2.961 2.920 3.088 0.088 5 0 "[ . 1]" 4
14 2 6 DT N3 3 7 DA N1 3.000 . 3.000 3.032 2.985 3.147 0.147 9 0 "[ . 1]" 4
15 2 6 DT H3 3 7 DA N1 2.000 . 2.000 2.041 1.986 2.163 0.163 9 0 "[ . 1]" 4
16 2 6 DT O4 3 7 DA N6 3.000 . 3.000 3.100 2.959 3.305 0.305 5 0 "[ . 1]" 4
17 2 10 DG N1 3 5 DC N3 3.000 . 3.000 3.119 3.070 3.191 0.191 4 0 "[ . 1]" 4
18 2 10 DG H1 3 5 DC N3 2.000 . 2.000 2.167 2.077 2.295 0.295 4 0 "[ . 1]" 4
19 2 10 DG N2 3 5 DC O2 3.000 . 3.000 3.111 2.955 3.314 0.314 6 0 "[ . 1]" 4
20 2 10 DG O6 3 5 DC N4 3.000 . 3.000 3.082 2.966 3.266 0.266 2 0 "[ . 1]" 4
21 2 11 DA N1 3 4 DT N3 3.000 . 3.000 2.997 2.965 3.024 0.024 8 0 "[ . 1]" 4
22 2 11 DA N1 3 4 DT H3 2.000 . 2.000 2.032 1.993 2.072 0.072 1 0 "[ . 1]" 4
23 2 11 DA N6 3 4 DT O4 3.000 . 3.000 3.195 3.047 3.385 0.385 7 0 "[ . 1]" 4
24 2 12 DG N1 3 3 DC N3 3.000 . 3.000 3.113 3.085 3.169 0.169 6 0 "[ . 1]" 4
25 2 12 DG H1 3 3 DC N3 2.000 . 2.000 2.110 2.081 2.167 0.167 6 0 "[ . 1]" 4
26 2 12 DG N2 3 3 DC O2 3.000 . 3.000 3.025 2.953 3.150 0.150 6 0 "[ . 1]" 4
27 2 12 DG O6 3 3 DC N4 3.000 . 3.000 3.048 3.023 3.086 0.086 3 0 "[ . 1]" 4
28 2 13 DC N3 3 2 DG N1 3.000 . 3.000 3.033 2.989 3.055 0.055 6 0 "[ . 1]" 4
29 2 13 DC N3 3 2 DG H1 2.000 . 2.000 2.042 1.984 2.082 0.082 6 0 "[ . 1]" 4
30 2 13 DC O2 3 2 DG N2 3.000 . 3.000 3.042 2.983 3.156 0.156 5 0 "[ . 1]" 4
31 2 13 DC N4 3 2 DG O6 3.000 . 3.000 3.010 2.928 3.068 0.068 6 0 "[ . 1]" 4
32 2 1 DC N3 3 12 DG N1 3.000 . 3.000 3.090 3.058 3.118 0.118 6 0 "[ . 1]" 4
33 2 1 DC N3 3 12 DG H1 2.000 . 2.000 2.099 2.065 2.148 0.148 10 0 "[ . 1]" 4
34 2 1 DC O2 3 12 DG N2 3.000 . 3.000 3.042 2.974 3.114 0.114 6 0 "[ . 1]" 4
35 2 1 DC N4 3 12 DG O6 3.000 . 3.000 3.057 2.989 3.149 0.149 4 0 "[ . 1]" 4
36 2 14 DC N3 3 1 DG N1 3.000 . 3.000 3.263 3.189 3.378 0.378 5 0 "[ . 1]" 4
37 2 14 DC N3 3 1 DG H1 2.000 . 2.000 2.330 2.233 2.466 0.466 5 0 "[ . 1]" 4
38 2 14 DC O2 3 1 DG N2 3.000 . 3.000 3.101 2.999 3.231 0.231 2 0 "[ . 1]" 4
39 2 14 DC N4 3 1 DG O6 3.000 . 3.000 3.420 3.310 3.566 0.566 5 2 "[ +- 1]" 4
40 2 7 DT C4 2 8 DA N1 6.000 . 6.000 4.974 3.914 6.448 0.448 8 0 "[ . 1]" 4
41 2 9 DA N1 2 10 DG N1 6.000 . 6.000 5.168 3.364 8.331 2.331 8 4 "[ *-*. + 1]" 4
42 2 8 DA N1 2 9 DA N1 6.000 . 6.000 4.788 3.418 6.871 0.871 9 2 "[ . -+1]" 4
43 3 6 DA N1 3 7 DA N1 6.000 . 6.000 3.437 3.233 4.592 . 0 0 "[ . 1]" 4
44 2 6 DT C4 2 7 DT C4 6.000 . 6.000 5.644 5.019 6.516 0.516 10 1 "[ . +]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 10
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 168.910
_Distance_constraint_stats_list.Viol_max 0.704
_Distance_constraint_stats_list.Viol_rms 0.1999
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1689
_Distance_constraint_stats_list.Viol_average_violations_only 0.2724
_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 10 SER 4.840 0.704 7 3 "[ *. + -1]"
1 11 ALA 6.496 0.588 10 2 "[ - . +]"
1 12 TYR 0.757 0.327 10 0 "[ . 1]"
1 14 LEU 4.840 0.704 7 3 "[ *. + -1]"
1 15 TRP 6.496 0.588 10 2 "[ - . +]"
1 16 LEU 0.757 0.327 10 0 "[ . 1]"
1 50 SER 0.563 0.244 5 0 "[ . 1]"
1 51 GLU 4.235 0.636 3 2 "[ -+ . 1]"
1 54 ALA 0.563 0.244 5 0 "[ . 1]"
1 55 LYS 4.235 0.636 3 2 "[ -+ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 TYR O 1 16 LEU H 2.000 . 2.300 2.331 2.174 2.627 0.327 10 0 "[ . 1]" 5
2 1 12 TYR O 1 16 LEU N 3.000 . 3.300 3.170 3.065 3.428 0.128 10 0 "[ . 1]" 5
3 1 11 ALA O 1 15 TRP H 2.000 . 2.300 2.689 2.443 2.888 0.588 10 2 "[ - . +]" 5
4 1 11 ALA O 1 15 TRP N 3.000 . 3.300 3.560 3.321 3.679 0.379 10 0 "[ . 1]" 5
5 1 10 SER O 1 14 LEU H 2.000 . 2.300 2.596 2.301 3.004 0.704 7 3 "[ -. + *1]" 5
6 1 10 SER O 1 14 LEU N 3.000 . 3.300 3.452 3.125 3.872 0.572 7 2 "[ . + -1]" 5
7 1 50 SER O 1 54 ALA H 2.000 . 2.300 2.281 2.152 2.544 0.244 5 0 "[ . 1]" 5
8 1 50 SER O 1 54 ALA N 3.000 . 3.300 3.163 3.047 3.416 0.116 5 0 "[ . 1]" 5
9 1 51 GLU O 1 55 LYS H 2.000 . 2.300 2.566 2.300 2.936 0.636 3 2 "[ -+ . 1]" 5
10 1 51 GLU O 1 55 LYS N 3.000 . 3.300 3.419 3.131 3.849 0.549 3 1 "[ + . 1]" 5
stop_
save_
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