NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613992 |
5iir   |
30028 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5iir
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 470
_Distance_constraint_stats_list.Viol_count 5093
_Distance_constraint_stats_list.Viol_total 56011.211
_Distance_constraint_stats_list.Viol_max 3.026
_Distance_constraint_stats_list.Viol_rms 0.4424
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2979
_Distance_constraint_stats_list.Viol_average_violations_only 0.5499
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 5.844 1.324 15 4 "[ * . 1 + *-]"
1 3 MET 3.763 0.537 13 1 "[ . 1 + . 2]"
1 4 LYS 10.063 0.448 3 0 "[ . 1 . 2]"
1 5 GLN 26.625 0.793 15 12 "[** *.* * ***-*+ *2]"
1 6 LEU 101.328 1.223 18 20 [**********-******+**]
1 7 GLU 81.257 1.630 3 20 [**+***-*************]
1 8 ASP 24.171 1.320 4 16 "[***+** ** ******-*2]"
1 9 LYS 25.005 1.068 12 15 "[ * ***** **+ **-** *]"
1 10 VAL 108.516 2.142 7 20 [******+*************]
1 11 GLU 73.449 1.757 18 20 [*-***************+**]
1 12 GLU 42.165 1.226 11 20 [**********+***-*****]
1 13 LEU 57.627 1.592 20 20 [****************-**+]
1 14 LEU 137.012 1.757 18 20 [***************-*+**]
1 15 SER 38.664 0.797 14 20 [*************+******]
1 16 LYS 166.643 3.024 20 20 [****************-**+]
1 17 ASN 139.479 3.024 20 20 [***************-***+]
1 18 TYR 41.294 1.091 3 20 [**+*****************]
1 19 HIS 82.285 1.741 3 20 [-*+*****************]
1 20 LEU 105.062 1.463 12 20 [-**********+********]
1 21 GLU 38.952 0.868 12 17 "[* *******-+**** ***]"
1 22 ASN 90.897 2.597 17 20 [************-***+***]
1 23 GLU 78.317 2.597 17 20 [***********-****+***]
1 24 VAL 62.067 1.457 12 20 [***********+*****-**]
1 25 ALA 22.606 1.190 6 20 [*****+****-*********]
1 26 ARG 35.180 1.671 8 16 "[****.**+*1-***** **2]"
1 27 LEU 211.250 1.743 10 20 [********-+**********]
1 28 LYS 122.592 2.312 1 20 [+******-************]
1 29 LYS 95.105 1.478 2 20 [*+*******-**********]
1 30 LEU 71.639 1.690 9 20 [********+*****-*****]
1 31 VAL 99.081 2.312 1 20 [+*******-***********]
1 32 GLY 14.834 1.308 10 14 "[ ***-* *+** *.* ***]"
1 33 GLU 5.162 0.671 13 2 "[ . 1 -+ . 2]"
2 2 SER 5.844 1.324 15 4 "[ * . 1 + *-]"
2 3 MET 3.744 0.529 13 1 "[ . 1 + . 2]"
2 4 LYS 10.042 0.454 3 0 "[ . 1 . 2]"
2 5 GLN 26.577 0.793 15 12 "[** *.* * ***-*+ *2]"
2 6 LEU 101.375 1.227 18 20 [**********-******+**]
2 7 GLU 81.304 1.634 3 20 [**+***-*************]
2 8 ASP 24.240 1.322 4 16 "[***+** ** ******-*2]"
2 9 LYS 24.990 1.069 12 15 "[ * ***** **+ **-** *]"
2 10 VAL 108.550 2.142 7 20 [******+**********-**]
2 11 GLU 73.546 1.757 18 20 [******-**********+**]
2 12 GLU 42.195 1.227 11 20 [**********+***-*****]
2 13 LEU 57.595 1.601 20 20 [****************-**+]
2 14 LEU 137.042 1.757 18 20 [***************-*+**]
2 15 SER 38.703 0.796 19 20 [*************-****+*]
2 16 LYS 166.581 3.026 20 20 [*************-*****+]
2 17 ASN 139.492 3.026 20 20 [***************-***+]
2 18 TYR 41.312 1.089 18 20 [**-**************+**]
2 19 HIS 82.298 1.739 3 20 [-*+*****************]
2 20 LEU 105.075 1.464 12 20 [-**********+********]
2 21 GLU 38.950 0.876 12 17 "[* *******-+**** ***]"
2 22 ASN 90.845 2.599 17 20 [************-***+***]
2 23 GLU 78.298 2.599 17 20 [***********-****+***]
2 24 VAL 62.095 1.461 12 20 [***********+*****-**]
2 25 ALA 22.632 1.192 6 20 [*****+****-*********]
2 26 ARG 35.145 1.669 8 16 "[****.**+*1-***** **2]"
2 27 LEU 211.202 1.743 10 20 [*********+-*********]
2 28 LYS 111.872 2.309 1 20 [+******-************]
2 29 LYS 84.348 1.481 2 20 [*+*******-**********]
2 30 LEU 71.705 1.679 9 20 [********+*****-*****]
2 31 VAL 99.058 2.309 1 20 [+*******-***********]
2 32 GLY 14.781 1.317 10 14 "[ ***-* *+** *.* ***]"
2 33 GLU 5.166 0.673 13 2 "[ . 1 -+ . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 29 LYS H 1 29 LYS HA 3.411 2.729 4.093 2.869 2.851 2.906 . 0 0 "[ . 1 . 2]" 1
2 2 29 LYS H 2 29 LYS HA 3.411 2.729 4.093 2.869 2.852 2.903 . 0 0 "[ . 1 . 2]" 1
3 2 29 LYS H 2 29 LYS QB 2.845 2.329 3.414 2.314 2.233 2.490 0.096 14 0 "[ . 1 . 2]" 1
4 1 29 LYS H 1 29 LYS QB 2.845 2.329 3.414 2.313 2.234 2.495 0.095 14 0 "[ . 1 . 2]" 1
5 2 26 ARG H 2 26 ARG HA 3.229 2.583 3.875 2.819 2.791 2.846 . 0 0 "[ . 1 . 2]" 1
6 1 26 ARG H 1 26 ARG HA 3.229 2.583 3.875 2.819 2.790 2.845 . 0 0 "[ . 1 . 2]" 1
7 2 33 GLU H 2 33 GLU QB 3.698 2.958 4.438 2.802 2.285 3.381 0.673 13 2 "[ . 1 -+ . 2]" 1
8 1 33 GLU H 1 33 GLU QB 3.698 2.958 4.438 2.802 2.287 3.381 0.671 13 2 "[ . 1 -+ . 2]" 1
9 2 26 ARG H 2 26 ARG QB 3.576 2.861 4.291 2.367 2.226 2.602 0.635 13 9 "[ ** . * *1* + - **2]" 1
10 1 26 ARG H 1 26 ARG QB 3.576 2.861 4.291 2.366 2.224 2.604 0.637 13 9 "[ ** . * *1* + - **2]" 1
11 1 30 LEU H 1 30 LEU HA 3.158 2.526 3.739 2.868 2.791 2.902 . 0 0 "[ . 1 . 2]" 1
12 2 30 LEU H 2 30 LEU HA 3.158 2.526 3.739 2.868 2.790 2.903 . 0 0 "[ . 1 . 2]" 1
13 1 30 LEU H 1 30 LEU QB 3.116 2.493 3.710 2.283 2.153 2.401 0.340 9 0 "[ . 1 . 2]" 1
14 2 30 LEU H 2 30 LEU QB 3.116 2.493 3.710 2.281 2.153 2.400 0.340 9 0 "[ . 1 . 2]" 1
15 1 11 GLU H 1 11 GLU QG 3.261 2.707 3.913 3.254 2.078 4.017 0.629 11 5 "[ - . * 1+ . * *2]" 1
16 2 11 GLU H 2 11 GLU QG 3.261 2.707 3.913 3.255 2.073 4.014 0.634 11 5 "[ * . - 1+ . * *2]" 1
17 2 27 LEU HA 2 28 LYS H 4.035 3.228 4.842 3.525 3.503 3.546 . 0 0 "[ . 1 . 2]" 1
18 1 27 LEU HA 1 28 LYS H 4.035 3.228 4.842 3.525 3.502 3.550 . 0 0 "[ . 1 . 2]" 1
19 2 2 SER HA 2 3 MET H 3.157 2.526 3.788 3.462 3.019 3.577 . 0 0 "[ . 1 . 2]" 1
20 1 2 SER HA 1 3 MET H 3.157 2.526 3.788 3.461 3.018 3.576 . 0 0 "[ . 1 . 2]" 1
21 1 3 MET H 1 3 MET HB3 3.807 3.046 4.568 3.438 2.509 3.636 0.537 13 1 "[ . 1 + . 2]" 1
22 2 3 MET H 2 3 MET HB3 3.807 3.046 4.568 3.438 2.517 3.633 0.529 13 1 "[ . 1 + . 2]" 1
23 1 3 MET H 1 3 MET HB2 2.849 2.279 3.419 2.463 2.290 2.593 . 0 0 "[ . 1 . 2]" 1
24 2 3 MET H 2 3 MET HB2 2.849 2.279 3.419 2.464 2.287 2.590 . 0 0 "[ . 1 . 2]" 1
25 1 3 MET H 1 4 LYS H 3.789 3.031 4.547 2.928 2.583 3.244 0.448 3 0 "[ . 1 . 2]" 1
26 2 3 MET H 2 4 LYS H 3.789 3.031 4.547 2.929 2.577 3.248 0.454 3 0 "[ . 1 . 2]" 1
27 1 4 LYS H 1 5 GLN H 3.366 2.693 4.039 2.511 2.328 2.644 0.365 4 0 "[ . 1 . 2]" 1
28 2 4 LYS H 2 5 GLN H 3.366 2.693 4.039 2.510 2.336 2.638 0.357 4 0 "[ . 1 . 2]" 1
29 1 5 GLN H 1 7 GLU H 4.713 3.770 5.656 3.470 3.340 3.626 0.430 16 0 "[ . 1 . 2]" 1
30 2 5 GLN H 2 7 GLU H 4.713 3.770 5.656 3.471 3.345 3.624 0.425 16 0 "[ . 1 . 2]" 1
31 2 5 GLN H 2 5 GLN HA 3.087 2.470 3.704 2.914 2.893 2.931 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLN H 1 5 GLN HA 3.087 2.470 3.704 2.914 2.895 2.930 . 0 0 "[ . 1 . 2]" 1
33 1 5 GLN H 1 5 GLN QG 3.468 2.774 4.162 2.853 2.492 3.777 0.282 16 0 "[ . 1 . 2]" 1
34 2 5 GLN H 2 5 GLN QG 3.468 2.774 4.162 2.854 2.495 3.777 0.279 16 0 "[ . 1 . 2]" 1
35 1 5 GLN H 1 6 LEU QB 4.728 3.782 5.674 4.004 3.689 4.406 0.093 3 0 "[ . 1 . 2]" 1
36 2 5 GLN H 2 6 LEU QB 4.728 3.782 5.674 4.004 3.692 4.406 0.090 3 0 "[ . 1 . 2]" 1
37 2 6 LEU H 2 7 GLU H 3.422 2.738 3.820 2.596 2.469 2.797 0.269 4 0 "[ . 1 . 2]" 1
38 1 6 LEU H 1 7 GLU H 3.422 2.738 3.820 2.597 2.480 2.802 0.258 4 0 "[ . 1 . 2]" 1
39 2 6 LEU H 2 6 LEU HA 3.246 2.597 3.895 2.832 2.796 2.862 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU H 1 6 LEU HA 3.246 2.597 3.895 2.832 2.797 2.861 . 0 0 "[ . 1 . 2]" 1
41 2 5 GLN QG 2 6 LEU H 4.267 3.414 5.120 4.100 3.876 4.480 . 0 0 "[ . 1 . 2]" 1
42 1 5 GLN QG 1 6 LEU H 4.267 3.414 5.120 4.099 3.871 4.479 . 0 0 "[ . 1 . 2]" 1
43 2 6 LEU H 2 6 LEU QB 2.946 2.838 3.535 2.265 2.114 2.518 0.724 3 15 "[**+ *****-****. * *]" 1
44 1 6 LEU H 1 6 LEU QB 2.946 2.838 3.535 2.265 2.119 2.519 0.719 3 15 "[-*+ **********. * *]" 1
45 2 5 GLN QB 2 6 LEU H 3.332 2.666 3.998 2.485 2.366 2.621 0.300 10 0 "[ . 1 . 2]" 1
46 1 5 GLN QB 1 6 LEU H 3.332 2.666 3.998 2.483 2.363 2.616 0.303 10 0 "[ . 1 . 2]" 1
47 1 6 LEU H 1 6 LEU QD 3.550 2.840 4.260 2.411 2.045 2.965 0.795 18 14 "[** ******-***. + *]" 1
48 2 6 LEU H 2 6 LEU QD 3.550 2.840 4.260 2.411 2.044 2.966 0.796 18 14 "[** ******-***. + *]" 1
49 2 8 ASP H 2 8 ASP HA 3.464 2.771 4.157 2.825 2.792 2.900 . 0 0 "[ . 1 . 2]" 1
50 1 8 ASP H 1 8 ASP HA 3.464 2.771 4.157 2.825 2.791 2.901 . 0 0 "[ . 1 . 2]" 1
51 1 8 ASP H 1 8 ASP HB3 3.011 2.409 3.613 3.513 3.447 3.604 . 0 0 "[ . 1 . 2]" 1
52 2 8 ASP H 2 8 ASP HB3 3.011 2.409 3.613 3.513 3.447 3.606 . 0 0 "[ . 1 . 2]" 1
53 2 6 LEU QB 2 7 GLU H 4.272 3.418 5.126 2.490 2.191 2.598 1.227 18 20 [***************-*+**] 1
54 1 6 LEU QB 1 7 GLU H 4.272 3.418 5.126 2.491 2.195 2.598 1.223 18 20 [***************-*+**] 1
55 2 7 GLU H 2 7 GLU QG 2.799 2.239 3.359 3.419 2.245 4.064 0.705 4 12 "[ * +.*-*** ***.* *]" 1
56 1 7 GLU H 1 7 GLU QG 2.799 2.239 3.359 3.418 2.250 4.065 0.706 4 12 "[ * +.**-** ***.* *]" 1
57 2 9 LYS H 2 10 VAL H 3.108 2.486 3.730 2.572 2.467 2.756 0.019 19 0 "[ . 1 . 2]" 1
58 1 9 LYS H 1 10 VAL H 3.108 2.486 3.730 2.574 2.469 2.752 0.017 19 0 "[ . 1 . 2]" 1
59 2 9 LYS H 2 9 LYS HA 3.079 2.463 3.695 2.846 2.800 2.870 . 0 0 "[ . 1 . 2]" 1
60 1 9 LYS H 1 9 LYS HA 3.079 2.463 3.695 2.845 2.801 2.866 . 0 0 "[ . 1 . 2]" 1
61 2 9 LYS H 2 9 LYS HB3 2.850 2.280 3.420 3.275 2.446 3.614 0.194 4 0 "[ . 1 . 2]" 1
62 1 9 LYS H 1 9 LYS HB3 2.850 2.280 3.420 3.275 2.450 3.615 0.195 7 0 "[ . 1 . 2]" 1
63 1 9 LYS H 1 9 LYS QG 3.982 3.186 4.778 2.756 2.118 4.053 1.068 12 14 "[ * ***** **+ ** *- *]" 1
64 2 9 LYS H 2 9 LYS QG 3.982 3.186 4.778 2.757 2.117 4.053 1.069 12 14 "[ * ***** **+ ** *- *]" 1
65 1 8 ASP HB3 1 9 LYS H 3.329 2.663 3.995 3.286 3.004 3.561 . 0 0 "[ . 1 . 2]" 1
66 2 8 ASP HB3 2 9 LYS H 3.329 2.663 3.995 3.290 3.000 3.577 . 0 0 "[ . 1 . 2]" 1
67 1 9 LYS H 1 9 LYS QD 3.840 3.072 4.608 3.869 3.261 4.649 0.041 9 0 "[ . 1 . 2]" 1
68 2 9 LYS H 2 9 LYS QD 3.840 3.072 4.608 3.868 3.258 4.650 0.042 9 0 "[ . 1 . 2]" 1
69 1 10 VAL H 1 10 VAL HB 3.008 2.406 3.610 2.778 2.637 2.853 . 0 0 "[ . 1 . 2]" 1
70 2 10 VAL H 2 10 VAL HB 3.008 2.406 3.610 2.778 2.640 2.849 . 0 0 "[ . 1 . 2]" 1
71 2 9 LYS HB3 2 10 VAL H 3.092 2.474 3.710 3.341 2.500 3.758 0.048 7 0 "[ . 1 . 2]" 1
72 1 9 LYS HB3 1 10 VAL H 3.092 2.474 3.710 3.342 2.500 3.763 0.053 7 0 "[ . 1 . 2]" 1
73 1 10 VAL H 1 10 VAL QG 3.273 2.618 3.928 1.792 1.714 2.028 0.904 4 20 [**-+****************] 1
74 2 10 VAL H 2 10 VAL QG 3.273 2.618 3.928 1.791 1.710 2.029 0.908 4 20 [**-+****************] 1
75 1 10 VAL H 1 11 GLU H 3.165 2.532 3.798 2.770 2.688 2.897 . 0 0 "[ . 1 . 2]" 1
76 2 10 VAL H 2 11 GLU H 3.165 2.532 3.798 2.770 2.684 2.892 . 0 0 "[ . 1 . 2]" 1
77 2 11 GLU H 2 11 GLU HA 3.269 2.615 3.923 2.845 2.821 2.874 . 0 0 "[ . 1 . 2]" 1
78 1 11 GLU H 1 11 GLU HA 3.269 2.615 3.923 2.845 2.819 2.871 . 0 0 "[ . 1 . 2]" 1
79 1 11 GLU H 1 11 GLU QB 2.722 2.178 3.266 2.317 2.134 2.531 0.044 9 0 "[ . 1 . 2]" 1
80 2 11 GLU H 2 11 GLU QB 2.722 2.178 3.266 2.317 2.131 2.535 0.047 9 0 "[ . 1 . 2]" 1
81 2 11 GLU H 2 12 GLU H 2.994 2.395 3.593 2.581 2.492 2.671 . 0 0 "[ . 1 . 2]" 1
82 1 11 GLU H 1 12 GLU H 2.994 2.395 3.593 2.581 2.501 2.673 . 0 0 "[ . 1 . 2]" 1
83 1 12 GLU H 1 15 SER H 3.172 2.538 3.806 4.551 4.489 4.603 0.797 14 20 [**********-**+******] 1
84 2 12 GLU H 2 15 SER H 3.172 2.538 3.806 4.551 4.491 4.602 0.796 19 20 [**********-*******+*] 1
85 2 12 GLU H 2 12 GLU HA 2.949 2.359 3.539 2.838 2.813 2.868 . 0 0 "[ . 1 . 2]" 1
86 1 12 GLU H 1 12 GLU HA 2.949 2.359 3.539 2.838 2.814 2.868 . 0 0 "[ . 1 . 2]" 1
87 1 12 GLU H 1 12 GLU QG 3.514 2.811 4.217 3.656 2.411 4.059 0.400 13 0 "[ . 1 . 2]" 1
88 2 12 GLU H 2 12 GLU QG 3.514 2.811 4.217 3.655 2.411 4.058 0.400 13 0 "[ . 1 . 2]" 1
89 2 12 GLU H 2 12 GLU QB 2.607 2.086 3.128 2.269 2.138 2.408 . 0 0 "[ . 1 . 2]" 1
90 1 12 GLU H 1 12 GLU QB 2.607 2.086 3.128 2.270 2.140 2.406 . 0 0 "[ . 1 . 2]" 1
91 1 12 GLU H 1 13 LEU QD 4.750 3.800 5.700 4.778 3.864 5.011 . 0 0 "[ . 1 . 2]" 1
92 2 12 GLU H 2 13 LEU QD 4.750 3.800 5.700 4.778 3.871 5.006 . 0 0 "[ . 1 . 2]" 1
93 2 13 LEU H 2 13 LEU HA 3.225 2.580 3.870 2.840 2.811 2.864 . 0 0 "[ . 1 . 2]" 1
94 1 13 LEU H 1 13 LEU HA 3.225 2.580 3.870 2.840 2.811 2.862 . 0 0 "[ . 1 . 2]" 1
95 2 13 LEU H 2 13 LEU QD 3.274 2.619 3.929 3.045 2.179 3.284 0.440 4 0 "[ . 1 . 2]" 1
96 1 13 LEU H 1 13 LEU QD 3.274 2.619 3.929 3.045 2.183 3.284 0.436 4 0 "[ . 1 . 2]" 1
97 1 13 LEU H 1 13 LEU HB2 3.639 2.911 4.367 2.437 2.285 2.511 0.626 4 4 "[ +. 1 .*-* 2]" 1
98 2 13 LEU H 2 13 LEU HB2 3.639 2.911 4.367 2.438 2.285 2.512 0.626 4 4 "[ +. 1 .*-* 2]" 1
99 1 13 LEU H 1 13 LEU HG 3.056 2.445 3.667 2.497 2.196 3.829 0.249 11 0 "[ . 1 . 2]" 1
100 2 13 LEU H 2 13 LEU HG 3.056 2.445 3.667 2.498 2.199 3.824 0.246 11 0 "[ . 1 . 2]" 1
101 1 13 LEU H 1 13 LEU HB3 2.973 2.378 3.568 3.592 3.555 3.607 0.039 13 0 "[ . 1 . 2]" 1
102 2 13 LEU H 2 13 LEU HB3 2.973 2.378 3.568 3.593 3.556 3.607 0.039 13 0 "[ . 1 . 2]" 1
103 2 14 LEU H 2 15 SER H 3.509 2.807 4.211 2.601 2.519 2.863 0.288 12 0 "[ . 1 . 2]" 1
104 1 14 LEU H 1 15 SER H 3.509 2.807 4.211 2.603 2.526 2.871 0.281 12 0 "[ . 1 . 2]" 1
105 1 11 GLU H 1 14 LEU H 3.994 3.195 4.793 4.485 4.421 4.561 . 0 0 "[ . 1 . 2]" 1
106 2 11 GLU H 2 14 LEU H 3.994 3.195 4.793 4.485 4.417 4.562 . 0 0 "[ . 1 . 2]" 1
107 1 14 LEU H 1 14 LEU QB 3.575 2.860 4.290 2.153 2.038 2.205 0.822 16 20 [***************+*-**] 1
108 2 14 LEU H 2 14 LEU QB 3.575 2.860 4.290 2.153 2.045 2.204 0.815 16 20 [***************+*-**] 1
109 1 14 LEU H 1 14 LEU HA 3.325 2.660 3.990 2.805 2.738 2.829 . 0 0 "[ . 1 . 2]" 1
110 2 14 LEU H 2 14 LEU HA 3.325 2.660 3.990 2.805 2.737 2.829 . 0 0 "[ . 1 . 2]" 1
111 2 14 LEU QD 2 15 SER H 4.067 3.254 4.880 4.127 4.030 4.288 . 0 0 "[ . 1 . 2]" 1
112 1 14 LEU QD 1 15 SER H 4.067 3.254 4.880 4.128 4.032 4.290 . 0 0 "[ . 1 . 2]" 1
113 2 15 SER H 2 16 LYS H 3.527 2.822 4.232 2.594 2.504 2.675 0.318 18 0 "[ . 1 . 2]" 1
114 1 15 SER H 1 16 LYS H 3.527 2.822 4.232 2.593 2.502 2.689 0.320 18 0 "[ . 1 . 2]" 1
115 2 16 LYS H 2 17 ASN H 3.512 2.810 4.214 2.533 2.415 2.720 0.395 6 0 "[ . 1 . 2]" 1
116 1 16 LYS H 1 17 ASN H 3.512 2.810 4.214 2.533 2.408 2.724 0.402 6 0 "[ . 1 . 2]" 1
117 2 16 LYS H 2 16 LYS HA 3.004 2.403 3.605 2.856 2.829 2.878 . 0 0 "[ . 1 . 2]" 1
118 1 16 LYS H 1 16 LYS HA 3.004 2.403 3.605 2.856 2.831 2.881 . 0 0 "[ . 1 . 2]" 1
119 2 16 LYS H 2 16 LYS QB 2.937 2.350 3.524 2.604 2.210 2.804 0.140 18 0 "[ . 1 . 2]" 1
120 1 16 LYS H 1 16 LYS QB 2.937 2.350 3.524 2.606 2.211 2.808 0.139 18 0 "[ . 1 . 2]" 1
121 1 16 LYS H 1 16 LYS QG 3.289 2.631 3.947 2.307 2.010 3.157 0.621 16 8 "[* * * * * *.+- 2]" 1
122 2 16 LYS H 2 16 LYS QG 3.289 2.631 3.947 2.308 2.012 3.158 0.619 16 8 "[* * * * * -.+* 2]" 1
123 1 16 LYS H 1 16 LYS QD 4.287 3.430 5.144 4.041 3.528 4.817 . 0 0 "[ . 1 . 2]" 1
124 2 16 LYS H 2 16 LYS QD 4.287 3.430 5.144 4.042 3.533 4.816 . 0 0 "[ . 1 . 2]" 1
125 1 17 ASN H 1 17 ASN QB 3.430 2.744 4.116 2.265 2.121 2.553 0.623 4 12 "[** +* ** * **** -]" 1
126 2 17 ASN H 2 17 ASN QB 3.430 2.744 4.116 2.263 2.124 2.551 0.620 5 12 "[** *+ ** * **** -]" 1
127 2 18 TYR H 2 20 LEU H 3.529 2.823 4.235 4.277 4.043 4.457 0.222 20 0 "[ . 1 . 2]" 1
128 1 18 TYR H 1 20 LEU H 3.529 2.823 4.235 4.277 4.040 4.457 0.222 20 0 "[ . 1 . 2]" 1
129 2 18 TYR H 2 19 HIS H 3.193 2.734 3.832 2.757 2.656 2.919 0.078 17 0 "[ . 1 . 2]" 1
130 1 18 TYR H 1 19 HIS H 3.193 2.734 3.832 2.756 2.649 2.924 0.085 17 0 "[ . 1 . 2]" 1
131 1 18 TYR H 1 18 TYR HA 3.088 2.470 3.706 2.814 2.769 2.834 . 0 0 "[ . 1 . 2]" 1
132 2 18 TYR H 2 18 TYR HA 3.088 2.470 3.706 2.814 2.770 2.835 . 0 0 "[ . 1 . 2]" 1
133 1 18 TYR H 1 18 TYR HB3 2.755 2.204 3.306 2.525 2.423 2.656 . 0 0 "[ . 1 . 2]" 1
134 2 18 TYR H 2 18 TYR HB3 2.755 2.204 3.306 2.524 2.421 2.657 . 0 0 "[ . 1 . 2]" 1
135 2 17 ASN QB 2 18 TYR H 3.636 2.909 4.363 2.568 2.366 2.717 0.543 17 3 "[ - .* 1 . + 2]" 1
136 1 17 ASN QB 1 18 TYR H 3.636 2.909 4.363 2.568 2.372 2.719 0.537 17 3 "[ - .* 1 . + 2]" 1
137 2 19 HIS H 2 20 LEU H 3.575 2.860 4.290 2.684 2.489 2.854 0.371 9 0 "[ . 1 . 2]" 1
138 1 19 HIS H 1 20 LEU H 3.575 2.860 4.290 2.683 2.482 2.851 0.378 9 0 "[ . 1 . 2]" 1
139 1 19 HIS H 1 19 HIS QB 2.999 2.399 3.599 2.283 2.235 2.370 0.164 14 0 "[ . 1 . 2]" 1
140 2 19 HIS H 2 19 HIS QB 2.999 2.399 3.599 2.283 2.233 2.362 0.166 14 0 "[ . 1 . 2]" 1
141 1 19 HIS H 1 19 HIS HA 3.202 2.562 3.842 2.834 2.797 2.880 . 0 0 "[ . 1 . 2]" 1
142 2 19 HIS H 2 19 HIS HA 3.202 2.562 3.842 2.834 2.795 2.881 . 0 0 "[ . 1 . 2]" 1
143 2 19 HIS H 2 20 LEU HA 4.044 3.235 4.853 5.282 5.107 5.427 0.574 15 8 "[- * * * 1 **+ * 2]" 1
144 1 19 HIS H 1 20 LEU HA 4.044 3.235 4.853 5.282 5.102 5.425 0.572 15 8 "[- * * * 1 **+ * 2]" 1
145 2 18 TYR HB3 2 19 HIS H 3.271 2.617 3.925 2.459 2.207 2.731 0.410 6 0 "[ . 1 . 2]" 1
146 1 18 TYR HB3 1 19 HIS H 3.271 2.617 3.925 2.461 2.196 2.722 0.421 6 0 "[ . 1 . 2]" 1
147 2 20 LEU H 2 22 ASN H 3.801 3.041 4.561 4.144 3.854 4.327 . 0 0 "[ . 1 . 2]" 1
148 1 20 LEU H 1 22 ASN H 3.801 3.041 4.561 4.145 3.849 4.325 . 0 0 "[ . 1 . 2]" 1
149 1 20 LEU H 1 20 LEU HA 3.461 2.769 4.153 2.802 2.783 2.828 . 0 0 "[ . 1 . 2]" 1
150 2 20 LEU H 2 20 LEU HA 3.461 2.769 4.153 2.802 2.779 2.826 . 0 0 "[ . 1 . 2]" 1
151 2 19 HIS QB 2 20 LEU H 3.488 2.790 4.186 2.511 2.353 2.738 0.437 15 0 "[ . 1 . 2]" 1
152 1 19 HIS QB 1 20 LEU H 3.488 2.790 4.186 2.511 2.351 2.744 0.439 15 0 "[ . 1 . 2]" 1
153 2 20 LEU H 2 20 LEU HG 3.216 2.573 3.859 2.962 2.098 4.311 0.475 20 0 "[ . 1 . 2]" 1
154 1 20 LEU H 1 20 LEU HG 3.216 2.573 3.859 2.962 2.100 4.310 0.473 20 0 "[ . 1 . 2]" 1
155 2 20 LEU H 2 20 LEU QD 3.228 2.582 3.874 3.008 2.436 3.701 0.146 2 0 "[ . 1 . 2]" 1
156 1 20 LEU H 1 20 LEU QD 3.228 2.582 3.874 3.007 2.430 3.698 0.152 2 0 "[ . 1 . 2]" 1
157 1 20 LEU H 1 20 LEU QB 3.710 2.968 4.452 2.402 2.038 2.653 0.930 6 8 "[ *.+ *1*- .* **2]" 1
158 2 20 LEU H 2 20 LEU QB 3.710 2.968 4.452 2.402 2.040 2.653 0.928 6 8 "[ *.+ *1*- .* **2]" 1
159 1 21 GLU H 1 21 GLU HA 3.228 2.582 3.874 2.810 2.765 2.866 . 0 0 "[ . 1 . 2]" 1
160 2 21 GLU H 2 21 GLU HA 3.228 2.582 3.874 2.809 2.766 2.866 . 0 0 "[ . 1 . 2]" 1
161 1 21 GLU H 1 21 GLU HB2 2.920 2.336 3.504 2.224 2.111 2.476 0.225 5 0 "[ . 1 . 2]" 1
162 2 21 GLU H 2 21 GLU HB2 2.920 2.336 3.504 2.223 2.113 2.476 0.223 5 0 "[ . 1 . 2]" 1
163 2 21 GLU H 2 21 GLU QG 3.491 2.793 4.189 3.469 2.675 3.975 0.118 4 0 "[ . 1 . 2]" 1
164 1 21 GLU H 1 21 GLU QG 3.491 2.793 4.189 3.470 2.679 3.972 0.114 4 0 "[ . 1 . 2]" 1
165 2 22 ASN H 2 22 ASN HA 3.250 2.600 3.900 2.839 2.796 2.869 . 0 0 "[ . 1 . 2]" 1
166 1 22 ASN H 1 22 ASN HA 3.250 2.600 3.900 2.839 2.794 2.870 . 0 0 "[ . 1 . 2]" 1
167 2 22 ASN H 2 22 ASN QB 2.871 2.297 3.445 2.326 2.236 2.445 0.061 20 0 "[ . 1 . 2]" 1
168 1 22 ASN H 1 22 ASN QB 2.871 2.297 3.445 2.327 2.241 2.443 0.056 20 0 "[ . 1 . 2]" 1
169 1 22 ASN H 1 23 GLU QG 3.115 2.492 3.738 5.592 4.090 6.335 2.597 17 16 "[** ** **** *-**+***]" 1
170 2 22 ASN H 2 23 GLU QG 3.115 2.492 3.738 5.590 4.088 6.337 2.599 17 16 "[** ** **** *-**+***]" 1
171 2 23 GLU H 2 24 VAL H 3.509 2.807 3.923 2.670 2.561 2.779 0.246 5 0 "[ . 1 . 2]" 1
172 1 23 GLU H 1 24 VAL H 3.509 2.807 3.923 2.671 2.564 2.782 0.243 5 0 "[ . 1 . 2]" 1
173 2 23 GLU H 2 23 GLU HA 3.424 2.739 4.109 2.827 2.803 2.852 . 0 0 "[ . 1 . 2]" 1
174 1 23 GLU H 1 23 GLU HA 3.424 2.739 4.109 2.827 2.802 2.850 . 0 0 "[ . 1 . 2]" 1
175 1 23 GLU H 1 23 GLU QG 3.525 2.820 4.230 3.467 2.047 4.068 0.773 12 4 "[ - .* 1*+ . 2]" 1
176 2 23 GLU H 2 23 GLU QG 3.525 2.820 4.230 3.467 2.041 4.070 0.779 12 4 "[ - .* 1*+ . 2]" 1
177 2 23 GLU H 2 23 GLU QB 2.813 2.250 3.376 2.304 2.132 2.559 0.118 13 0 "[ . 1 . 2]" 1
178 1 23 GLU H 1 23 GLU QB 2.813 2.250 3.376 2.304 2.133 2.557 0.117 13 0 "[ . 1 . 2]" 1
179 2 24 VAL H 2 25 ALA H 3.640 2.912 4.368 2.731 2.677 2.849 0.235 4 0 "[ . 1 . 2]" 1
180 1 24 VAL H 1 25 ALA H 3.640 2.912 4.368 2.732 2.677 2.850 0.235 4 0 "[ . 1 . 2]" 1
181 1 24 VAL H 1 24 VAL HA 3.634 2.907 4.361 2.800 2.774 2.810 0.133 11 0 "[ . 1 . 2]" 1
182 2 24 VAL H 2 24 VAL HA 3.634 2.907 4.361 2.801 2.773 2.814 0.134 11 0 "[ . 1 . 2]" 1
183 2 24 VAL H 2 24 VAL HB 2.843 2.274 3.412 2.570 2.422 2.687 . 0 0 "[ . 1 . 2]" 1
184 1 24 VAL H 1 24 VAL HB 2.843 2.274 3.412 2.569 2.422 2.685 . 0 0 "[ . 1 . 2]" 1
185 1 24 VAL H 1 25 ALA MB 4.786 3.829 5.743 4.375 4.317 4.489 . 0 0 "[ . 1 . 2]" 1
186 2 24 VAL H 2 25 ALA MB 4.786 3.829 5.743 4.374 4.319 4.484 . 0 0 "[ . 1 . 2]" 1
187 2 25 ALA H 2 25 ALA MB 2.843 2.274 3.412 2.229 2.221 2.242 0.053 2 0 "[ . 1 . 2]" 1
188 1 25 ALA H 1 25 ALA MB 2.843 2.274 3.412 2.229 2.221 2.240 0.053 8 0 "[ . 1 . 2]" 1
189 1 26 ARG H 1 27 LEU H 2.987 2.390 3.584 2.726 2.617 2.850 . 0 0 "[ . 1 . 2]" 1
190 2 26 ARG H 2 27 LEU H 2.987 2.390 3.584 2.727 2.614 2.844 . 0 0 "[ . 1 . 2]" 1
191 1 27 LEU H 1 27 LEU HA 3.174 2.539 3.809 2.805 2.772 2.823 . 0 0 "[ . 1 . 2]" 1
192 2 27 LEU H 2 27 LEU HA 3.174 2.539 3.809 2.805 2.772 2.819 . 0 0 "[ . 1 . 2]" 1
193 2 27 LEU H 2 27 LEU QB 2.823 2.818 3.388 2.189 2.114 2.305 0.704 8 20 [*******+*******-****] 1
194 1 27 LEU H 1 27 LEU QB 2.823 2.818 3.388 2.190 2.116 2.306 0.702 8 20 [*******+*******-****] 1
195 1 27 LEU H 1 27 LEU HG 3.131 2.505 3.757 4.126 3.985 4.267 0.510 8 1 "[ . + 1 . 2]" 1
196 2 27 LEU H 2 27 LEU HG 3.131 2.505 3.757 4.126 3.987 4.271 0.514 8 1 "[ . + 1 . 2]" 1
197 2 27 LEU H 2 27 LEU QD 2.892 2.314 3.470 2.278 2.041 2.464 0.273 16 0 "[ . 1 . 2]" 1
198 1 27 LEU H 1 27 LEU QD 2.892 2.314 3.470 2.277 2.039 2.458 0.275 16 0 "[ . 1 . 2]" 1
199 1 27 LEU H 1 28 LYS H 4.089 3.271 4.907 2.687 2.637 2.778 0.634 17 19 "[***-* **********+***]" 1
200 2 27 LEU H 2 28 LYS H 4.089 3.271 4.907 2.686 2.644 2.775 0.627 17 19 "[***-* **********+***]" 1
201 2 28 LYS H 2 28 LYS HA 3.376 2.701 4.051 2.807 2.773 2.848 . 0 0 "[ . 1 . 2]" 1
202 1 28 LYS H 1 28 LYS HA 3.376 2.701 4.051 2.807 2.774 2.849 . 0 0 "[ . 1 . 2]" 1
203 1 28 LYS H 1 28 LYS QG . 2.868 3.360 3.628 2.590 4.090 0.730 1 14 "[+* *-* *** * **** *]" 1
204 2 28 LYS H 2 28 LYS QG . 2.868 3.360 3.628 2.589 4.092 0.732 1 14 "[+* *-* *** * **** *]" 1
205 1 28 LYS H 1 28 LYS QD 3.360 2.688 4.032 4.016 3.624 4.541 0.509 8 1 "[ . + 1 . 2]" 1
206 2 28 LYS H 2 28 LYS QD 3.360 2.688 4.032 4.016 3.633 4.538 0.506 8 1 "[ . + 1 . 2]" 1
207 1 29 LYS H 1 29 LYS QD 4.472 3.578 5.366 4.211 3.378 4.697 0.200 2 0 "[ . 1 . 2]" 1
208 2 29 LYS H 2 29 LYS QD 4.472 3.578 5.366 4.211 3.373 4.694 0.205 2 0 "[ . 1 . 2]" 1
209 1 30 LEU H 1 31 VAL H 2.950 2.360 3.540 2.451 2.244 2.851 0.116 20 0 "[ . 1 . 2]" 1
210 2 30 LEU H 2 31 VAL H 2.950 2.360 3.540 2.453 2.245 2.846 0.115 20 0 "[ . 1 . 2]" 1
211 2 30 LEU H 2 30 LEU QD 3.340 2.672 4.008 2.547 2.185 3.302 0.487 13 0 "[ . 1 . 2]" 1
212 1 30 LEU H 1 30 LEU QD 3.340 2.672 4.008 2.549 2.187 3.302 0.485 13 0 "[ . 1 . 2]" 1
213 1 31 VAL H 1 31 VAL HA 3.047 2.438 3.656 2.887 2.861 2.931 . 0 0 "[ . 1 . 2]" 1
214 2 31 VAL H 2 31 VAL HA 3.047 2.438 3.656 2.887 2.861 2.931 . 0 0 "[ . 1 . 2]" 1
215 1 31 VAL H 1 31 VAL QG 2.782 2.226 3.338 2.117 2.070 2.168 0.156 18 0 "[ . 1 . 2]" 1
216 2 31 VAL H 2 31 VAL QG 2.782 2.226 3.338 2.117 2.075 2.167 0.151 18 0 "[ . 1 . 2]" 1
217 1 31 VAL H 1 31 VAL HB 3.469 2.775 4.163 2.607 2.505 2.698 0.270 19 0 "[ . 1 . 2]" 1
218 2 31 VAL H 2 31 VAL HB 3.469 2.775 4.163 2.608 2.505 2.697 0.270 19 0 "[ . 1 . 2]" 1
219 1 30 LEU QB 1 31 VAL H 3.776 3.021 4.458 2.663 2.501 2.770 0.520 9 1 "[ . +1 . 2]" 1
220 2 30 LEU QB 2 31 VAL H 3.776 3.021 4.458 2.662 2.499 2.767 0.522 9 1 "[ . +1 . 2]" 1
221 1 32 GLY H 1 32 GLY QA 2.773 2.218 3.328 2.260 2.176 2.414 0.042 11 0 "[ . 1 . 2]" 1
222 2 32 GLY H 2 32 GLY QA 2.773 2.218 3.328 2.261 2.177 2.412 0.041 11 0 "[ . 1 . 2]" 1
223 1 11 GLU QB 1 15 SER H 5.068 4.054 6.082 4.975 4.447 5.438 . 0 0 "[ . 1 . 2]" 1
224 2 11 GLU QB 2 15 SER H 5.068 4.054 6.082 4.974 4.436 5.441 . 0 0 "[ . 1 . 2]" 1
225 2 29 LYS H 2 30 LEU QD 3.844 3.075 4.613 3.832 3.487 4.526 . 0 0 "[ . 1 . 2]" 1
226 1 29 LYS H 1 30 LEU QD 3.844 3.075 4.613 3.832 3.494 4.523 . 0 0 "[ . 1 . 2]" 1
227 1 11 GLU HA 1 15 SER H 5.063 4.050 6.076 4.096 3.773 4.349 0.277 9 0 "[ . 1 . 2]" 1
228 2 11 GLU HA 2 15 SER H 5.063 4.050 6.076 4.095 3.761 4.354 0.289 9 0 "[ . 1 . 2]" 1
229 1 13 LEU HB2 1 14 LEU HA 4.715 3.772 5.658 4.410 4.057 4.632 . 0 0 "[ . 1 . 2]" 1
230 2 13 LEU HB2 2 14 LEU HA 4.715 3.772 5.658 4.409 4.053 4.624 . 0 0 "[ . 1 . 2]" 1
231 2 13 LEU HA 2 13 LEU QD 3.163 2.530 3.796 2.004 1.910 2.667 0.620 16 18 "[*** ****-* ****+****]" 1
232 1 13 LEU HA 1 13 LEU QD 3.163 2.530 3.796 2.003 1.912 2.666 0.618 16 18 "[*** ****-* ****+****]" 1
233 1 27 LEU HG 2 27 LEU QB 4.280 3.424 5.136 2.997 2.603 3.400 0.821 8 9 "[ **. +*1 * *- * *2]" 1
234 1 27 LEU QB 2 27 LEU HG 4.280 3.424 5.136 2.997 2.596 3.402 0.828 8 9 "[ **. +-1 * ** * *2]" 1
235 1 10 VAL HA 2 13 LEU HB2 4.607 3.686 5.528 4.123 3.927 4.590 . 0 0 "[ . 1 . 2]" 1
236 1 13 LEU HB2 2 10 VAL HA 4.607 3.686 5.528 4.122 3.913 4.581 . 0 0 "[ . 1 . 2]" 1
237 2 20 LEU QB 2 21 GLU HA 4.359 3.487 5.231 4.005 3.596 4.669 . 0 0 "[ . 1 . 2]" 1
238 1 20 LEU QB 1 21 GLU HA 4.359 3.487 5.231 4.005 3.597 4.669 . 0 0 "[ . 1 . 2]" 1
239 1 11 GLU HA 1 14 LEU QB 4.371 3.497 5.245 1.870 1.740 2.038 1.757 18 20 [-****************+**] 1
240 2 11 GLU HA 2 14 LEU QB 4.371 3.497 5.245 1.869 1.740 2.037 1.757 18 20 [-****************+**] 1
241 2 22 ASN HA 2 25 ALA MB 4.352 3.482 5.222 2.577 2.290 2.829 1.192 6 20 [*****+****-*********] 1
242 1 22 ASN HA 1 25 ALA MB 4.352 3.482 5.222 2.577 2.292 2.829 1.190 6 20 [*****+****-*********] 1
243 1 22 ASN QB 1 23 GLU HA 4.344 3.475 5.213 3.921 3.797 3.989 . 0 0 "[ . 1 . 2]" 1
244 2 22 ASN QB 2 23 GLU HA 4.344 3.475 5.213 3.923 3.797 3.996 . 0 0 "[ . 1 . 2]" 1
245 2 20 LEU HA 2 21 GLU QG 4.671 3.737 5.605 6.143 5.509 6.481 0.876 12 13 "[* * *-***+* * ***]" 1
246 1 20 LEU HA 1 21 GLU QG 4.671 3.737 5.605 6.144 5.509 6.473 0.868 12 13 "[* * *-***+* * ***]" 1
247 1 5 GLN QB 1 6 LEU HA 3.886 3.109 4.663 3.957 3.871 4.066 . 0 0 "[ . 1 . 2]" 1
248 2 5 GLN QB 2 6 LEU HA 3.886 3.109 4.663 3.957 3.870 4.063 . 0 0 "[ . 1 . 2]" 1
249 1 27 LEU QB 2 27 LEU QB 4.224 3.379 5.069 1.732 1.636 1.897 1.743 10 20 [*******-*+**********] 1
250 2 28 LYS HA 2 32 GLY QA 4.815 3.852 5.778 4.913 4.165 6.000 0.222 2 0 "[ . 1 . 2]" 1
251 1 28 LYS HA 1 32 GLY QA 4.815 3.852 5.778 4.913 4.167 6.001 0.223 2 0 "[ . 1 . 2]" 1
252 1 9 LYS HA 1 13 LEU H 4.994 3.995 5.993 4.255 3.797 4.610 0.198 7 0 "[ . 1 . 2]" 1
253 2 9 LYS HA 2 13 LEU H 4.994 3.995 5.993 4.255 3.796 4.610 0.199 7 0 "[ . 1 . 2]" 1
254 1 13 LEU QD 1 16 LYS QB 3.385 2.708 4.062 4.113 2.911 5.322 1.260 4 4 "[ * +. -*1 . 2]" 1
255 2 13 LEU QD 2 16 LYS QB 3.385 2.708 4.062 4.113 2.911 5.323 1.261 4 4 "[ * +. -*1 . 2]" 1
256 2 23 GLU HA 2 23 GLU QG 3.974 3.288 4.769 2.765 2.384 3.063 0.904 5 6 "[ + * * .* *-2]" 1
257 1 23 GLU HA 1 23 GLU QG 3.974 3.288 4.769 2.765 2.381 3.063 0.907 13 6 "[ * * + .* -*2]" 1
258 1 9 LYS HA 1 12 GLU QB 3.432 2.746 4.118 2.515 2.264 2.836 0.482 9 0 "[ . 1 . 2]" 1
259 2 9 LYS HA 2 12 GLU QB 3.432 2.746 4.118 2.514 2.270 2.836 0.476 9 0 "[ . 1 . 2]" 1
260 1 27 LEU HA 1 27 LEU QD 3.163 2.909 3.796 2.113 1.934 2.225 0.975 8 20 [*****-*+************] 1
261 2 27 LEU HA 2 27 LEU QD 3.163 2.909 3.796 2.114 1.933 2.224 0.976 8 20 [*****-*+************] 1
262 1 17 ASN QB 1 18 TYR HB2 3.536 2.835 4.243 4.192 3.944 4.360 0.117 13 0 "[ . 1 . 2]" 1
263 2 17 ASN QB 2 18 TYR HB2 3.536 2.835 4.243 4.192 3.945 4.362 0.119 14 0 "[ . 1 . 2]" 1
264 1 26 ARG QB 1 27 LEU HA . 4.083 4.511 3.962 3.696 4.401 0.387 6 0 "[ . 1 . 2]" 1
265 2 26 ARG QB 2 27 LEU HA . 4.083 4.511 3.962 3.696 4.400 0.387 6 0 "[ . 1 . 2]" 1
266 2 28 LYS HA 2 28 LYS QG 3.765 3.419 4.518 2.761 2.420 3.014 0.999 8 18 "[*******+**** **-* **]" 1
267 1 28 LYS HA 1 28 LYS QG 3.765 3.419 4.518 2.761 2.423 3.013 0.996 8 18 "[*******+**** **-* **]" 1
268 1 11 GLU QG 1 12 GLU H 4.889 3.911 5.867 4.025 2.685 4.744 1.226 11 1 "[ . 1+ . 2]" 1
269 2 11 GLU QG 2 12 GLU H 4.889 3.911 5.867 4.025 2.684 4.745 1.227 11 1 "[ . 1+ . 2]" 1
270 1 16 LYS QB 1 16 LYS QE 4.947 3.958 5.936 2.651 1.903 3.749 2.055 3 14 "[* + - * ********* *]" 1
271 2 16 LYS QB 2 16 LYS QE 4.947 3.958 5.936 2.651 1.907 3.748 2.051 3 14 "[* + - * ********* *]" 1
272 2 29 LYS HA 2 29 LYS QG 4.142 3.717 4.970 2.662 2.369 3.082 1.348 10 20 [*********+***-******] 1
273 1 29 LYS HA 1 29 LYS QG 4.142 3.717 4.970 2.661 2.368 3.084 1.349 10 20 [*********+***-******] 1
274 1 14 LEU HG 1 15 SER HA 3.889 3.111 4.667 4.414 4.063 5.313 0.646 16 1 "[ . 1 .+ 2]" 1
275 2 14 LEU HG 2 15 SER HA 3.889 3.111 4.667 4.414 4.063 5.310 0.643 16 1 "[ . 1 .+ 2]" 1
276 1 7 GLU HA 1 7 GLU QG 3.483 3.153 4.180 2.465 2.247 2.936 0.906 19 17 "[*** . ************+-]" 1
277 2 7 GLU HA 2 7 GLU QG 3.483 3.153 4.180 2.467 2.253 2.934 0.900 19 17 "[*** . ************+-]" 1
278 2 30 LEU QD 2 31 VAL H 3.711 2.969 4.453 3.939 3.802 4.189 . 0 0 "[ . 1 . 2]" 1
279 1 30 LEU QD 1 31 VAL H 3.711 2.969 4.453 3.939 3.801 4.189 . 0 0 "[ . 1 . 2]" 1
280 1 24 VAL HA 1 24 VAL QG . 3.100 3.758 2.127 2.089 2.149 1.011 16 20 [-**************+****] 1
281 2 24 VAL HA 2 24 VAL QG . 3.100 3.758 2.127 2.089 2.148 1.011 16 20 [**************-+****] 1
282 1 24 VAL HA 1 27 LEU QB 4.607 3.686 5.528 2.681 2.500 2.843 1.186 8 20 [****-**+************] 1
283 2 24 VAL HA 2 27 LEU QB 4.607 3.686 5.528 2.681 2.501 2.841 1.185 8 20 [****-**+************] 1
284 1 7 GLU HA 1 7 GLU HB2 3.474 2.779 4.169 2.678 2.470 3.016 0.309 9 0 "[ . 1 . 2]" 1
285 2 7 GLU HA 2 7 GLU HB2 3.474 2.779 4.169 2.678 2.470 3.017 0.309 9 0 "[ . 1 . 2]" 1
286 2 29 LYS HA 2 32 GLY QA 3.193 2.554 3.832 3.104 2.729 3.468 . 0 0 "[ . 1 . 2]" 1
287 1 29 LYS HA 1 32 GLY QA 3.193 2.554 3.832 3.104 2.730 3.467 . 0 0 "[ . 1 . 2]" 1
288 1 27 LEU QB 2 27 LEU HA 5.417 4.334 5.453 4.132 4.057 4.207 0.277 16 0 "[ . 1 . 2]" 1
289 1 27 LEU HA 2 27 LEU QB 5.417 4.334 5.453 4.132 4.056 4.207 0.278 16 0 "[ . 1 . 2]" 1
290 1 19 HIS HA 1 19 HIS HD1 5.244 4.195 6.293 3.996 2.994 4.610 1.201 18 6 "[* *.* 1* . +-2]" 1
291 2 19 HIS HA 2 19 HIS HD1 5.244 4.195 6.293 3.995 2.995 4.610 1.200 18 6 "[* *.* 1* . +-2]" 1
292 2 18 TYR HB2 2 19 HIS HA 4.409 3.527 5.291 5.573 5.490 5.619 0.328 17 0 "[ . 1 . 2]" 1
293 1 18 TYR HB2 1 19 HIS HA 4.409 3.527 5.291 5.573 5.488 5.618 0.327 17 0 "[ . 1 . 2]" 1
294 2 7 GLU HA 2 10 VAL QG 3.723 2.978 4.468 2.253 1.981 3.640 0.997 12 18 "[** ********+****- **]" 1
295 1 7 GLU HA 1 10 VAL QG 3.723 2.978 4.468 2.253 1.980 3.634 0.998 12 18 "[** ********+****- **]" 1
296 1 18 TYR HA 1 21 GLU HB3 4.770 3.816 5.724 3.799 3.273 4.728 0.543 7 1 "[ . + 1 . 2]" 1
297 2 18 TYR HA 2 21 GLU HB3 4.770 3.816 5.724 3.799 3.271 4.735 0.545 7 1 "[ . + 1 . 2]" 1
298 1 31 VAL HB 1 32 GLY QA 3.908 3.126 4.690 4.282 3.852 5.500 0.810 10 2 "[ . -+ . 2]" 1
299 2 31 VAL HB 2 32 GLY QA 3.908 3.126 4.690 4.283 3.855 5.497 0.807 10 2 "[ . -+ . 2]" 1
300 2 28 LYS HA 2 31 VAL HB 5.615 4.492 6.738 2.969 2.183 5.049 2.309 1 18 "[+-****** 1**********]" 1
301 1 28 LYS HA 1 31 VAL HB 5.615 4.492 6.738 2.970 2.180 5.049 2.312 1 18 "[+-****** 1**********]" 1
302 1 17 ASN HA 2 17 ASN QB 4.357 3.948 4.774 5.244 4.805 5.739 0.965 9 11 "[ **.* +1* * **- **]" 1
303 1 17 ASN QB 2 17 ASN HA 4.357 3.948 4.774 5.243 4.806 5.749 0.975 9 11 "[ **.* +1* * **- **]" 1
304 1 12 GLU H 1 13 LEU HA 5.065 4.052 6.078 5.199 5.108 5.278 . 0 0 "[ . 1 . 2]" 1
305 2 12 GLU H 2 13 LEU HA 5.065 4.052 6.078 5.199 5.112 5.278 . 0 0 "[ . 1 . 2]" 1
306 1 24 VAL QG 1 28 LYS QG 4.501 3.601 5.401 3.368 2.144 4.213 1.457 12 6 "[ **. - 1 + *. *2]" 1
307 2 24 VAL QG 2 28 LYS QG 4.501 3.601 5.401 3.368 2.140 4.213 1.461 12 6 "[ **. - 1 + *. *2]" 1
308 1 13 LEU HB2 1 17 ASN QB 5.070 4.056 6.084 5.361 4.999 5.999 . 0 0 "[ . 1 . 2]" 1
309 2 13 LEU HB2 2 17 ASN QB 5.070 4.056 6.084 5.360 4.998 5.998 . 0 0 "[ . 1 . 2]" 1
310 1 28 LYS QB 1 29 LYS H 4.912 3.930 5.894 2.826 2.452 3.192 1.478 2 20 [-+******************] 1
311 2 28 LYS QB 2 29 LYS H 4.912 3.930 5.894 2.826 2.449 3.193 1.481 2 20 [-+******************] 1
312 1 8 ASP HA 1 11 GLU QB 4.669 3.735 5.603 3.134 2.415 4.578 1.320 4 13 "[** +** ** -**.** *2]" 1
313 2 8 ASP HA 2 11 GLU QB 4.669 3.735 5.603 3.133 2.413 4.583 1.322 4 13 "[** +** ** -**.** *2]" 1
314 1 30 LEU QB 1 31 VAL HA 4.032 3.226 4.838 4.061 3.933 4.155 . 0 0 "[ . 1 . 2]" 1
315 2 30 LEU QB 2 31 VAL HA 4.032 3.226 4.838 4.061 3.931 4.150 . 0 0 "[ . 1 . 2]" 1
316 1 22 ASN QB 1 23 GLU H 4.566 3.653 5.479 2.727 2.525 2.871 1.128 12 20 [*********-*+********] 1
317 2 22 ASN QB 2 23 GLU H 4.566 3.653 5.479 2.728 2.524 2.867 1.129 12 20 [*********-*+********] 1
318 2 10 VAL HA 2 10 VAL QG 3.129 3.005 3.755 2.142 2.125 2.152 0.880 4 20 [***+****-***********] 1
319 1 10 VAL HA 1 10 VAL QG 3.129 3.005 3.755 2.142 2.125 2.153 0.880 4 20 [***+****-***********] 1
320 2 6 LEU HA 2 9 LYS HB3 4.070 3.256 4.884 4.138 2.727 5.190 0.529 16 1 "[ . 1 .+ 2]" 1
321 1 6 LEU HA 1 9 LYS HB3 4.070 3.256 4.884 4.138 2.722 5.191 0.534 16 1 "[ . 1 .+ 2]" 1
322 1 6 LEU QB 2 6 LEU QD 3.924 3.139 4.709 2.416 2.090 3.624 1.049 11 16 "[* ***-***+****** *2]" 1
323 1 6 LEU QD 2 6 LEU QB 3.924 3.139 4.709 2.414 2.084 3.624 1.055 11 16 "[* ***-***+****** *2]" 1
324 1 2 SER QB 2 2 SER QB 4.234 3.387 5.081 3.685 2.063 5.357 1.324 15 4 "[ * . 1 + *-]" 1
325 2 17 ASN HA 2 20 LEU QD 4.682 3.746 5.618 3.117 2.881 3.572 0.865 14 18 "[***** **** *-+******]" 1
326 1 17 ASN HA 1 20 LEU QD 4.682 3.746 5.618 3.118 2.878 3.573 0.868 14 18 "[***** **** *-+******]" 1
327 2 14 LEU QD 2 17 ASN QB 4.016 3.213 4.819 2.908 2.530 3.140 0.683 3 5 "[ + . 1* .-* *]" 1
328 1 14 LEU QD 1 17 ASN QB 4.016 3.213 4.819 2.907 2.531 3.140 0.682 3 5 "[ + . 1* .-* *]" 1
329 2 6 LEU H 2 8 ASP HB3 5.135 4.108 6.162 6.347 6.162 6.816 0.654 18 1 "[ . 1 . + 2]" 1
330 1 6 LEU H 1 8 ASP HB3 5.135 4.108 6.162 6.345 6.156 6.808 0.646 18 1 "[ . 1 . + 2]" 1
331 1 13 LEU HA 1 16 LYS QB 3.359 2.687 4.031 3.741 2.340 4.526 0.495 2 0 "[ . 1 . 2]" 1
332 2 13 LEU HA 2 16 LYS QB 3.359 2.687 4.031 3.740 2.338 4.524 0.493 2 0 "[ . 1 . 2]" 1
333 1 13 LEU HA 1 14 LEU H 4.551 3.641 5.461 3.481 3.444 3.540 0.197 14 0 "[ . 1 . 2]" 1
334 2 13 LEU HA 2 14 LEU H 4.551 3.641 5.461 3.480 3.445 3.540 0.196 14 0 "[ . 1 . 2]" 1
335 1 31 VAL QG 1 32 GLY QA 3.828 3.062 4.594 3.673 3.036 3.902 0.026 9 0 "[ . 1 . 2]" 1
336 2 16 LYS HA 2 19 HIS QB 4.616 3.693 5.539 2.379 1.954 2.788 1.739 3 20 [**+-****************] 1
337 1 16 LYS HA 1 19 HIS QB 4.616 3.693 5.539 2.378 1.952 2.787 1.741 3 20 [**+-****************] 1
338 1 29 LYS QE 1 29 LYS QG 4.120 3.296 4.788 2.418 2.134 2.790 1.162 11 20 [*********-+*********] 1
339 2 29 LYS QE 2 29 LYS QG 4.120 3.296 4.788 2.417 2.134 2.787 1.162 11 20 [*********-+*********] 1
340 1 28 LYS QB 1 28 LYS QE 4.448 3.648 5.338 3.378 2.052 3.859 1.596 18 4 "[ . * * . + -]" 1
341 2 28 LYS QB 2 28 LYS QE 4.448 3.648 5.338 3.378 2.051 3.859 1.597 18 4 "[ . * * . + -]" 1
342 1 6 LEU HA 1 6 LEU QD 3.459 3.109 4.151 2.117 1.988 2.983 1.121 11 18 "[** *******+****** -*]" 1
343 2 6 LEU HA 2 6 LEU QD 3.459 3.109 4.151 2.117 1.989 2.983 1.120 11 18 "[** *******+****** -*]" 1
344 2 11 GLU HA 2 14 LEU HG 4.908 3.926 5.890 4.355 4.190 4.741 . 0 0 "[ . 1 . 2]" 1
345 1 11 GLU HA 1 14 LEU HG 4.908 3.926 5.890 4.355 4.190 4.737 . 0 0 "[ . 1 . 2]" 1
346 1 8 ASP HA 1 11 GLU H 4.621 3.697 5.545 3.725 3.381 4.062 0.316 4 0 "[ . 1 . 2]" 1
347 2 8 ASP HA 2 11 GLU H 4.621 3.697 5.545 3.724 3.375 4.053 0.322 4 0 "[ . 1 . 2]" 1
348 1 13 LEU QD 2 14 LEU QB 3.141 2.870 3.769 2.337 1.999 2.993 0.871 11 12 "[ ** *- * *+* *. ** *]" 1
349 1 14 LEU QB 2 13 LEU QD 3.141 2.870 3.769 2.338 2.016 2.997 0.854 11 12 "[ ** * * *+* *- ** *]" 1
350 1 21 GLU HA 1 21 GLU QG 3.667 2.934 4.400 2.370 2.245 2.661 0.689 14 17 "[* **********+-* ***]" 1
351 2 21 GLU HA 2 21 GLU QG 3.667 2.934 4.400 2.370 2.244 2.660 0.690 8 17 "[* ****+***-**** ***]" 1
352 1 10 VAL QG 2 10 VAL QG 4.754 3.803 5.705 1.702 1.661 1.791 2.142 7 20 [******+**********-**] 1
353 1 18 TYR HA 1 19 HIS H 4.628 3.702 5.554 3.545 3.516 3.573 0.186 8 0 "[ . 1 . 2]" 1
354 2 18 TYR HA 2 19 HIS H 4.628 3.702 5.554 3.546 3.515 3.576 0.187 8 0 "[ . 1 . 2]" 1
355 2 16 LYS QE 2 20 LEU QD 4.270 3.416 5.124 2.979 2.198 3.670 1.218 14 10 "[* * * * * - +.** *2]" 1
356 1 16 LYS QE 1 20 LEU QD 4.270 3.416 5.124 2.979 2.199 3.672 1.217 14 10 "[* * * * * - +.** *2]" 1
357 1 19 HIS HA 1 21 GLU H 4.508 3.606 5.410 4.583 4.231 4.943 . 0 0 "[ . 1 . 2]" 1
358 2 19 HIS HA 2 21 GLU H 4.508 3.606 5.410 4.585 4.237 4.931 . 0 0 "[ . 1 . 2]" 1
359 2 27 LEU HA 2 30 LEU QB 3.816 3.053 4.579 2.556 1.989 3.033 1.064 9 8 "[ ** .* +* .- * *]" 1
360 1 27 LEU HA 1 30 LEU QB 3.816 3.053 4.579 2.555 1.991 3.034 1.062 9 8 "[ ** .* +* .- * *]" 1
361 2 24 VAL QG 2 28 LYS QE 4.676 3.741 5.611 3.985 2.628 5.093 1.113 3 6 "[ +*. 1 * *. -*2]" 1
362 1 24 VAL QG 1 28 LYS QE 4.676 3.741 5.611 3.985 2.622 5.090 1.119 4 6 "[ *+. 1 * *. -*2]" 1
363 1 31 VAL QG 1 32 GLY H 5.080 4.064 6.096 3.433 2.756 3.749 1.308 10 14 "[ ***-* *+** *.* ***]" 1
364 2 31 VAL QG 2 32 GLY H 5.080 4.064 6.096 3.433 2.747 3.749 1.317 10 14 "[ ***-* *+** *.* ***]" 1
365 2 21 GLU HB3 2 21 GLU QG 3.124 2.629 3.749 2.341 2.289 2.376 0.340 14 0 "[ . 1 . 2]" 1
366 1 21 GLU HB3 1 21 GLU QG 3.124 2.629 3.749 2.341 2.290 2.375 0.339 14 0 "[ . 1 . 2]" 1
367 1 20 LEU QD 2 21 GLU HA 3.198 2.558 3.838 2.332 2.006 2.824 0.552 9 3 "[ . +1-* . 2]" 1
368 1 21 GLU HA 2 20 LEU QD 3.198 2.558 3.838 2.332 2.008 2.816 0.550 9 3 "[ . +1- . *2]" 1
369 1 14 LEU HA 1 15 SER H 5.118 4.094 6.142 3.467 3.434 3.512 0.660 16 20 [*************-*+****] 1
370 2 14 LEU HA 2 15 SER H 5.118 4.094 6.142 3.466 3.436 3.514 0.658 16 20 [*************-*+****] 1
371 2 5 GLN HA 2 5 GLN QG 3.941 3.153 4.729 2.613 2.360 2.990 0.793 15 12 "[** *.* * ***-*+ *2]" 1
372 1 5 GLN HA 1 5 GLN QG 3.941 3.153 4.729 2.614 2.360 2.990 0.793 15 12 "[** *.* * ***-*+ *2]" 1
373 1 13 LEU HB2 2 13 LEU HB3 4.111 3.289 4.933 3.260 3.076 3.663 0.213 13 0 "[ . 1 . 2]" 1
374 1 13 LEU HB3 2 13 LEU HB2 4.111 3.289 4.933 3.259 3.082 3.675 0.207 12 0 "[ . 1 . 2]" 1
375 2 19 HIS QB 2 19 HIS HE1 5.007 4.006 6.008 4.396 4.366 4.450 . 0 0 "[ . 1 . 2]" 1
376 1 19 HIS QB 1 19 HIS HE1 5.007 4.006 6.008 4.396 4.366 4.453 . 0 0 "[ . 1 . 2]" 1
377 2 14 LEU HA 2 14 LEU QD 3.372 2.944 4.046 2.044 1.935 2.156 1.009 6 20 [*-***+**************] 1
378 1 14 LEU HA 1 14 LEU QD 3.372 2.944 4.046 2.044 1.928 2.160 1.016 6 20 [*-***+**************] 1
379 1 3 MET HB3 1 4 LYS HA 4.118 3.294 4.942 4.166 3.906 4.375 . 0 0 "[ . 1 . 2]" 1
380 2 3 MET HB3 2 4 LYS HA 4.118 3.294 4.942 4.166 3.905 4.375 . 0 0 "[ . 1 . 2]" 1
381 1 26 ARG HA 1 26 ARG HG2 3.856 3.085 4.627 3.000 2.387 3.800 0.698 19 6 "[- *.* 1 * .* +2]" 1
382 2 26 ARG HA 2 26 ARG HG2 3.856 3.085 4.627 3.000 2.389 3.803 0.696 19 6 "[- *.* 1 * .* +2]" 1
383 2 25 ALA HA 2 27 LEU H 5.138 4.110 6.166 4.712 4.500 4.913 . 0 0 "[ . 1 . 2]" 1
384 1 25 ALA HA 1 27 LEU H 5.138 4.110 6.166 4.712 4.507 4.914 . 0 0 "[ . 1 . 2]" 1
385 1 28 LYS QB 1 29 LYS QB 4.657 3.726 5.588 4.161 3.626 4.700 0.100 20 0 "[ . 1 . 2]" 1
386 2 28 LYS QB 2 29 LYS QB 4.657 3.726 5.588 4.162 3.628 4.700 0.098 20 0 "[ . 1 . 2]" 1
387 2 26 ARG QB 2 27 LEU HG 3.873 3.098 4.648 5.242 4.900 6.317 1.669 8 14 "[****. *+*1-**** **2]" 1
388 1 26 ARG QB 1 27 LEU HG 3.873 3.098 4.648 5.243 4.897 6.319 1.671 8 14 "[****. *+*1-**** **2]" 1
389 1 14 LEU HA 1 16 LYS QG 4.321 3.457 5.185 5.210 4.575 6.686 1.501 18 5 "[ . 1- * * + *]" 1
390 2 14 LEU HA 2 16 LYS QG 4.321 3.457 5.185 5.210 4.575 6.679 1.494 18 5 "[ . 1- * * + *]" 1
391 1 29 LYS HA 1 29 LYS QD 4.065 3.252 4.750 3.172 2.043 4.132 1.209 5 8 "[ * + * 1** -. * *]" 1
392 2 29 LYS HA 2 29 LYS QD 4.065 3.252 4.750 3.172 2.045 4.132 1.207 5 8 "[ * + * 1** -. * *]" 1
393 2 28 LYS HA 2 29 LYS HA 4.004 3.203 4.805 4.717 4.651 4.759 . 0 0 "[ . 1 . 2]" 1
394 1 28 LYS HA 1 29 LYS HA 4.004 3.203 4.805 4.718 4.650 4.759 . 0 0 "[ . 1 . 2]" 1
395 1 27 LEU HA 1 27 LEU QB 3.333 2.666 4.000 2.472 2.440 2.503 0.226 16 0 "[ . 1 . 2]" 1
396 2 27 LEU HA 2 27 LEU QB 3.333 2.666 4.000 2.472 2.441 2.502 0.225 16 0 "[ . 1 . 2]" 1
397 1 6 LEU HA 2 6 LEU QB 4.447 3.558 5.336 4.124 3.579 4.246 . 0 0 "[ . 1 . 2]" 1
398 1 6 LEU QB 2 6 LEU HA 4.447 3.558 5.336 4.124 3.574 4.243 . 0 0 "[ . 1 . 2]" 1
399 1 12 GLU HA 1 12 GLU QG 3.941 3.321 4.729 2.550 2.360 2.970 0.961 15 15 "[** *-******** +* *]" 1
400 2 12 GLU HA 2 12 GLU QG 3.941 3.321 4.729 2.550 2.360 2.969 0.961 15 15 "[** *-******** +* *]" 1
401 2 18 TYR HA 2 18 TYR QD 4.420 3.536 5.304 2.701 2.447 2.913 1.089 18 20 [******-**********+**] 1
402 1 18 TYR HA 1 18 TYR QD 4.420 3.536 5.304 2.701 2.445 2.909 1.091 3 20 [**+***-*************] 1
403 1 27 LEU QB 2 27 LEU QD 4.246 3.397 5.095 2.004 1.815 2.319 1.582 4 20 [***+***********-****] 1
404 1 27 LEU QD 2 27 LEU QB 4.246 3.397 5.095 2.004 1.820 2.315 1.577 12 20 [***********+***-****] 1
405 2 31 VAL HA 2 31 VAL QG 3.592 2.874 4.310 2.160 2.142 2.295 0.732 3 20 [**+*****-***********] 1
406 1 31 VAL HA 1 31 VAL QG 3.592 2.874 4.310 2.161 2.142 2.298 0.732 3 20 [**+*****-***********] 1
407 1 12 GLU QB 1 13 LEU HA 4.124 3.299 4.949 4.131 3.916 4.309 . 0 0 "[ . 1 . 2]" 1
408 2 12 GLU QB 2 13 LEU HA 4.124 3.299 4.949 4.131 3.916 4.306 . 0 0 "[ . 1 . 2]" 1
409 1 30 LEU QB 2 31 VAL HA 4.567 3.654 5.480 4.282 3.563 4.713 0.091 11 0 "[ . 1 . 2]" 1
410 1 31 VAL HA 2 30 LEU QB 4.567 3.654 5.480 4.280 3.578 4.721 0.076 11 0 "[ . 1 . 2]" 1
411 2 13 LEU HG 2 16 LYS QG 3.794 3.035 4.553 5.030 3.673 6.154 1.601 20 9 "[ * .- **1* * * * +]" 1
412 1 13 LEU HG 1 16 LYS QG 3.794 3.035 4.553 5.030 3.671 6.145 1.592 20 9 "[ * .- **1* * * * +]" 1
413 2 18 TYR HB2 2 18 TYR QE 4.771 3.817 5.725 4.442 4.421 4.471 . 0 0 "[ . 1 . 2]" 1
414 1 18 TYR HB2 1 18 TYR QE 4.771 3.817 5.725 4.442 4.420 4.468 . 0 0 "[ . 1 . 2]" 1
415 1 14 LEU HA 1 17 ASN QB 4.393 3.514 5.272 2.075 1.853 2.459 1.661 20 20 [**********-********+] 1
416 2 14 LEU HA 2 17 ASN QB 4.393 3.514 5.272 2.075 1.852 2.460 1.662 20 20 [**********-********+] 1
417 2 11 GLU HA 2 11 GLU QG . 3.691 4.288 2.730 2.346 3.346 1.345 9 19 "[***-****+* *********]" 1
418 1 11 GLU HA 1 11 GLU QG . 3.691 4.288 2.729 2.343 3.347 1.348 9 19 "[***-****+* *********]" 1
419 1 28 LYS QB 1 29 LYS HA 4.279 3.423 5.135 4.088 3.894 4.299 . 0 0 "[ . 1 . 2]" 1
420 2 28 LYS QB 2 29 LYS HA 4.279 3.423 5.135 4.088 3.902 4.295 . 0 0 "[ . 1 . 2]" 1
421 2 23 GLU HA 2 26 ARG HG2 4.002 3.202 4.802 4.552 2.418 5.679 0.877 19 5 "[ * . * 1 -* . +2]" 1
422 1 23 GLU HA 1 26 ARG HG2 4.002 3.202 4.802 4.552 2.421 5.675 0.873 19 5 "[ * . * 1 -* . +2]" 1
423 1 30 LEU QB 2 31 VAL QG 4.297 3.438 5.156 2.105 1.748 2.298 1.690 9 20 [*-******+***********] 1
424 1 31 VAL QG 2 30 LEU QB 4.297 3.438 5.156 2.105 1.759 2.301 1.679 9 20 [*-******+***********] 1
425 2 4 LYS HB3 2 4 LYS QD 3.411 2.729 4.093 2.690 2.308 3.501 0.421 17 0 "[ . 1 . 2]" 1
426 1 4 LYS HB3 1 4 LYS QD 3.411 2.729 4.093 2.688 2.312 3.503 0.417 17 0 "[ . 1 . 2]" 1
427 1 9 LYS HA 1 10 VAL HA 3.963 3.170 4.756 4.824 4.755 4.862 0.106 2 0 "[ . 1 . 2]" 1
428 2 9 LYS HA 2 10 VAL HA 3.963 3.170 4.756 4.825 4.755 4.865 0.109 2 0 "[ . 1 . 2]" 1
429 2 7 GLU HA 2 10 VAL HA 3.761 3.009 4.513 5.147 4.847 6.147 1.634 3 12 "[* +***- * *****2]" 1
430 1 7 GLU HA 1 10 VAL HA 3.761 3.009 4.513 5.148 4.846 6.143 1.630 3 12 "[* +***- * *****2]" 1
431 1 8 ASP HA 1 10 VAL QG 4.129 3.303 4.955 5.092 4.886 5.535 0.580 3 2 "[ + . 1 . - 2]" 1
432 2 8 ASP HA 2 10 VAL QG 4.129 3.303 4.955 5.090 4.880 5.533 0.578 3 2 "[ + . 1 . - 2]" 1
433 1 8 ASP HA 1 12 GLU QB 3.902 3.122 4.572 4.677 4.360 5.551 0.979 17 4 "[ .* 1 * - + 2]" 1
434 2 8 ASP HA 2 12 GLU QB 3.902 3.122 4.572 4.676 4.365 5.557 0.985 17 4 "[ .* 1 * - + 2]" 1
435 1 13 LEU HA 1 13 LEU HG 3.319 2.655 3.983 3.105 2.399 3.211 0.256 4 0 "[ . 1 . 2]" 1
436 2 13 LEU HA 2 13 LEU HG 3.319 2.655 3.983 3.106 2.398 3.210 0.257 4 0 "[ . 1 . 2]" 1
437 1 10 VAL QG 1 13 LEU HB2 3.467 2.774 4.160 3.925 3.666 4.173 0.013 11 0 "[ . 1 . 2]" 1
438 2 10 VAL QG 2 13 LEU HB2 3.467 2.774 4.160 3.925 3.665 4.174 0.014 11 0 "[ . 1 . 2]" 1
439 1 14 LEU HA 1 14 LEU HG 3.434 2.747 4.121 2.821 2.628 2.948 0.119 16 0 "[ . 1 . 2]" 1
440 2 14 LEU HA 2 14 LEU HG 3.434 2.747 4.121 2.821 2.630 2.945 0.117 16 0 "[ . 1 . 2]" 1
441 1 15 SER QB 1 16 LYS QD 4.874 3.899 5.849 5.422 4.829 6.440 0.591 9 1 "[ . +1 . 2]" 1
442 2 15 SER QB 2 16 LYS QD 4.874 3.899 5.849 5.424 4.832 6.446 0.597 9 1 "[ . +1 . 2]" 1
443 2 16 LYS HA 2 20 LEU HG 4.642 3.714 5.570 5.035 3.409 7.034 1.464 12 8 "[ *.- *1*+ .* **2]" 1
444 1 16 LYS HA 1 20 LEU HG 4.642 3.714 5.570 5.036 3.413 7.033 1.463 12 8 "[ *.* *1-+ .* **2]" 1
445 1 16 LYS HA 1 16 LYS QG 4.334 3.467 5.201 3.105 2.062 3.475 1.405 18 5 "[ . 1* * - + *]" 1
446 2 16 LYS HA 2 16 LYS QG 4.334 3.467 5.201 3.106 2.065 3.476 1.402 18 5 "[ . 1* * - + *]" 1
447 1 16 LYS QE 1 17 ASN QD 4.458 3.566 5.350 5.001 4.374 5.562 0.212 7 0 "[ . 1 . 2]" 1
448 2 16 LYS QE 2 17 ASN QD 4.458 3.566 5.350 5.001 4.375 5.562 0.212 7 0 "[ . 1 . 2]" 1
449 2 17 ASN HA 2 21 GLU H 4.267 3.414 5.120 3.594 3.283 3.800 0.131 9 0 "[ . 1 . 2]" 1
450 1 17 ASN HA 1 21 GLU H 4.267 3.414 5.120 3.595 3.283 3.804 0.131 9 0 "[ . 1 . 2]" 1
451 1 17 ASN QB 2 17 ASN QB 4.574 3.659 5.489 5.670 5.009 6.439 0.950 11 6 "[ * .* 1+ * - * 2]" 1
452 1 19 HIS HA 1 22 ASN QB 4.495 3.596 5.394 2.751 2.332 3.110 1.264 18 19 "[****** *****-****+**]" 1
453 2 19 HIS HA 2 22 ASN QB 4.495 3.596 5.394 2.751 2.334 3.104 1.262 18 19 "[****** *****-****+**]" 1
454 2 20 LEU HA 2 20 LEU QD 3.698 2.958 4.438 2.128 1.942 2.339 1.016 11 20 [*****-****+*********] 1
455 1 20 LEU HA 1 20 LEU QD 3.698 2.958 4.438 2.127 1.931 2.337 1.027 12 20 [*****-*****+********] 1
456 1 28 LYS QB 1 29 LYS QD 4.124 3.299 4.949 5.344 3.249 6.269 1.320 10 9 "[* *-* **+ .* *2]" 1
457 2 29 LYS QB 2 29 LYS QD 3.178 2.542 3.814 2.306 2.115 2.766 0.427 3 0 "[ . 1 . 2]" 1
458 1 29 LYS QB 1 29 LYS QD 3.178 2.542 3.814 2.305 2.116 2.764 0.426 3 0 "[ . 1 . 2]" 1
459 2 29 LYS HA 2 29 LYS QE 4.036 3.229 4.843 4.172 1.811 5.104 1.418 8 1 "[ . + 1 . 2]" 1
460 1 29 LYS HA 1 29 LYS QE 4.036 3.229 4.843 4.174 1.815 5.101 1.414 8 1 "[ . + 1 . 2]" 1
461 2 30 LEU QB 2 30 LEU QD 3.069 2.455 3.683 1.934 1.908 1.959 0.547 16 19 "[******** *****-+****]" 1
462 1 30 LEU QB 1 30 LEU QD 3.069 2.455 3.683 1.934 1.909 1.957 0.546 2 19 "[*+****** *****-*****]" 1
463 2 29 LYS QG 2 30 LEU QD 3.249 2.599 3.899 3.625 2.665 5.206 1.307 18 3 "[ *- . 1 . + 2]" 1
464 1 29 LYS QG 1 30 LEU QD 3.249 2.599 3.899 3.625 2.663 5.205 1.306 18 3 "[ *- . 1 . + 2]" 1
465 1 30 LEU HA 1 30 LEU QD 3.220 2.576 3.864 2.468 2.150 2.687 0.426 10 0 "[ . 1 . 2]" 1
466 2 30 LEU HA 2 30 LEU QD 3.220 2.576 3.864 2.468 2.151 2.688 0.425 10 0 "[ . 1 . 2]" 1
467 1 30 LEU QB 1 31 VAL QG 3.659 2.927 4.391 3.215 2.960 3.924 . 0 0 "[ . 1 . 2]" 1
468 2 30 LEU QB 2 31 VAL QG 3.659 2.927 4.391 3.214 2.959 3.925 . 0 0 "[ . 1 . 2]" 1
469 1 16 LYS QD 1 17 ASN QD . 3.032 3.337 5.545 4.071 6.361 3.024 20 20 [***************-***+] 1
470 2 16 LYS QD 2 17 ASN QD . 3.032 3.337 5.545 4.065 6.363 3.026 20 20 [***************-***+] 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 108
_Distance_constraint_stats_list.Viol_count 194
_Distance_constraint_stats_list.Viol_total 2604.386
_Distance_constraint_stats_list.Viol_max 3.324
_Distance_constraint_stats_list.Viol_rms 0.3317
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0603
_Distance_constraint_stats_list.Viol_average_violations_only 0.6712
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 71.345 3.324 10 18 "[*** ****-+* ********]"
1 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 MET 0.093 0.064 4 0 "[ . 1 . 2]"
1 4 LYS 0.257 0.062 19 0 "[ . 1 . 2]"
1 5 GLN 71.395 3.324 10 18 "[*** ****-+* ********]"
1 6 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLU 0.115 0.064 4 0 "[ . 1 . 2]"
1 8 ASP 0.258 0.062 19 0 "[ . 1 . 2]"
1 9 LYS 0.100 0.034 18 0 "[ . 1 . 2]"
1 10 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLU 0.022 0.022 3 0 "[ . 1 . 2]"
1 12 GLU 0.380 0.089 9 0 "[ . 1 . 2]"
1 13 LEU 0.050 0.034 18 0 "[ . 1 . 2]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 SER 0.046 0.046 9 0 "[ . 1 . 2]"
1 16 LYS 0.379 0.089 9 0 "[ . 1 . 2]"
1 17 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TYR 6.238 1.329 6 5 "[* *+* 1 . -]"
1 19 HIS 0.046 0.046 9 0 "[ . 1 . 2]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASN 6.238 1.329 6 5 "[* *+* 1 . -]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 1.457 0.353 18 0 "[ . 1 . 2]"
1 26 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 5.118 0.890 8 6 "[* . *+ 1 - * * 2]"
1 29 LYS 1.457 0.353 18 0 "[ . 1 . 2]"
1 31 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLY 5.118 0.890 8 6 "[* . *+ 1 - * * 2]"
2 1 GLY 32.631 3.042 10 18 "[*** ****-+* ********]"
2 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 MET 0.100 0.072 4 0 "[ . 1 . 2]"
2 4 LYS 0.275 0.062 19 0 "[ . 1 . 2]"
2 5 GLN 32.699 3.042 10 18 "[*** ****-+* ********]"
2 6 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 7 GLU 0.112 0.072 4 0 "[ . 1 . 2]"
2 8 ASP 0.300 0.062 19 0 "[ . 1 . 2]"
2 9 LYS 0.110 0.037 20 0 "[ . 1 . 2]"
2 10 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 11 GLU 0.017 0.012 3 0 "[ . 1 . 2]"
2 12 GLU 0.374 0.085 9 0 "[ . 1 . 2]"
2 13 LEU 0.042 0.029 18 0 "[ . 1 . 2]"
2 14 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 SER 0.052 0.047 9 0 "[ . 1 . 2]"
2 16 LYS 0.349 0.085 9 0 "[ . 1 . 2]"
2 17 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
2 18 TYR 6.284 1.332 6 5 "[* *+* 1 . -]"
2 19 HIS 0.047 0.047 9 0 "[ . 1 . 2]"
2 20 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 22 ASN 6.284 1.332 6 5 "[* *+* 1 . -]"
2 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 24 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 25 ALA 0.259 0.047 11 0 "[ . 1 . 2]"
2 26 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 27 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 28 LYS 5.066 0.873 8 6 "[* . *+ 1 - * * 2]"
2 29 LYS 0.259 0.047 11 0 "[ . 1 . 2]"
2 31 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 32 GLY 5.066 0.873 8 6 "[* . *+ 1 - * * 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 28 LYS O 1 32 GLY H 2.000 . 2.500 2.583 2.000 3.390 0.890 8 6 "[* . *+ 1 - * * 2]" 2
2 1 27 LEU O 1 31 VAL H 2.000 . 2.500 1.838 1.755 1.928 . 0 0 "[ . 1 . 2]" 2
3 1 25 ALA O 1 29 LYS H . 2.500 2.500 2.455 2.147 2.553 0.353 18 0 "[ . 1 . 2]" 2
4 1 24 VAL O 1 28 LYS H 2.000 . 2.500 1.796 1.735 1.922 . 0 0 "[ . 1 . 2]" 2
5 1 23 GLU O 1 27 LEU H 2.000 . 2.500 2.047 1.888 2.201 . 0 0 "[ . 1 . 2]" 2
6 1 22 ASN O 1 26 ARG H 2.000 . 2.500 2.112 1.948 2.448 . 0 0 "[ . 1 . 2]" 2
7 1 21 GLU O 1 25 ALA H 2.000 . 2.500 2.124 1.813 2.383 . 0 0 "[ . 1 . 2]" 2
8 1 20 LEU O 1 24 VAL H 2.000 . 2.500 1.883 1.674 2.150 . 0 0 "[ . 1 . 2]" 2
9 1 19 HIS O 1 23 GLU H 2.000 . 2.500 1.909 1.796 2.144 . 0 0 "[ . 1 . 2]" 2
10 1 18 TYR O 1 22 ASN H 2.000 . 2.500 2.151 1.904 2.554 0.054 9 0 "[ . 1 . 2]" 2
11 1 17 ASN O 1 21 GLU H 2.000 . 2.500 1.986 1.713 2.300 . 0 0 "[ . 1 . 2]" 2
12 1 16 LYS O 1 20 LEU H 2.000 . 2.500 1.642 1.538 1.765 . 0 0 "[ . 1 . 2]" 2
13 1 15 SER O 1 19 HIS H 2.000 . 2.500 2.172 1.861 2.546 0.046 9 0 "[ . 1 . 2]" 2
14 1 14 LEU O 1 18 TYR H 2.000 . 2.500 1.973 1.869 2.104 . 0 0 "[ . 1 . 2]" 2
15 1 13 LEU O 1 17 ASN H 2.000 . 2.500 1.798 1.617 1.947 . 0 0 "[ . 1 . 2]" 2
16 1 12 GLU O 1 16 LYS H 2.000 . 2.500 2.429 2.133 2.589 0.089 9 0 "[ . 1 . 2]" 2
17 1 11 GLU O 1 15 SER H 2.000 . 2.500 2.168 1.980 2.499 . 0 0 "[ . 1 . 2]" 2
18 1 10 VAL O 1 14 LEU H 2.000 . 2.500 1.989 1.825 2.132 . 0 0 "[ . 1 . 2]" 2
19 1 9 LYS O 1 13 LEU H 2.000 . 2.500 2.200 1.906 2.534 0.034 18 0 "[ . 1 . 2]" 2
20 1 8 ASP O 1 12 GLU H 2.000 . 2.500 2.300 1.999 2.501 0.001 11 0 "[ . 1 . 2]" 2
21 1 7 GLU O 1 11 GLU H 2.000 . 2.500 2.006 1.805 2.522 0.022 3 0 "[ . 1 . 2]" 2
22 1 6 LEU O 1 10 VAL H 2.000 . 2.500 2.031 1.933 2.136 . 0 0 "[ . 1 . 2]" 2
23 1 5 GLN O 1 9 LYS H 2.000 . 2.500 2.301 1.852 2.524 0.024 20 0 "[ . 1 . 2]" 2
24 1 4 LYS O 1 8 ASP H 2.000 . 2.500 2.325 1.945 2.562 0.062 19 0 "[ . 1 . 2]" 2
25 1 3 MET O 1 7 GLU H 2.000 . 2.500 2.006 1.778 2.564 0.064 4 0 "[ . 1 . 2]" 2
26 1 2 SER O 1 6 LEU H 2.000 . 2.500 1.808 1.710 2.175 . 0 0 "[ . 1 . 2]" 2
27 1 1 GLY O 1 5 GLN H 2.000 . 2.500 4.427 2.298 5.824 3.324 10 18 "[*** ****-+* ********]" 2
28 2 28 LYS O 2 32 GLY H 2.000 . 2.500 2.582 2.004 3.373 0.873 8 6 "[* . *+ 1 - * * 2]" 2
29 2 27 LEU O 2 31 VAL H 2.000 . 2.500 1.838 1.751 1.935 . 0 0 "[ . 1 . 2]" 2
30 2 25 ALA O 2 29 LYS H 2.000 . 2.500 2.453 2.145 2.547 0.047 11 0 "[ . 1 . 2]" 2
31 2 24 VAL O 2 28 LYS H 2.000 . 2.500 1.796 1.735 1.933 . 0 0 "[ . 1 . 2]" 2
32 2 23 GLU O 2 27 LEU H 2.000 . 2.500 2.047 1.895 2.202 . 0 0 "[ . 1 . 2]" 2
33 2 22 ASN O 2 26 ARG H 2.000 . 2.500 2.111 1.950 2.437 . 0 0 "[ . 1 . 2]" 2
34 2 21 GLU O 2 25 ALA H 2.000 . 2.500 2.123 1.820 2.378 . 0 0 "[ . 1 . 2]" 2
35 2 20 LEU O 2 24 VAL H 2.000 . 2.500 1.883 1.676 2.148 . 0 0 "[ . 1 . 2]" 2
36 2 19 HIS O 2 23 GLU H 2.000 . 2.500 1.909 1.809 2.138 . 0 0 "[ . 1 . 2]" 2
37 2 18 TYR O 2 22 ASN H 2.000 . 2.500 2.151 1.910 2.559 0.059 9 0 "[ . 1 . 2]" 2
38 2 17 ASN O 2 21 GLU H 2.000 . 2.500 1.981 1.720 2.311 . 0 0 "[ . 1 . 2]" 2
39 2 16 LYS O 2 20 LEU H 2.000 . 2.500 1.643 1.539 1.770 . 0 0 "[ . 1 . 2]" 2
40 2 15 SER O 2 19 HIS H 2.000 . 2.500 2.172 1.859 2.547 0.047 9 0 "[ . 1 . 2]" 2
41 2 14 LEU O 2 18 TYR H 2.000 . 2.500 1.973 1.868 2.113 . 0 0 "[ . 1 . 2]" 2
42 2 13 LEU O 2 17 ASN H 2.000 . 2.500 1.798 1.619 1.938 . 0 0 "[ . 1 . 2]" 2
43 2 12 GLU O 2 16 LYS H 2.000 . 2.500 2.429 2.153 2.585 0.085 9 0 "[ . 1 . 2]" 2
44 2 11 GLU O 2 15 SER H 2.000 . 2.500 2.166 1.978 2.505 0.005 7 0 "[ . 1 . 2]" 2
45 2 10 VAL O 2 14 LEU H 2.000 . 2.500 1.990 1.825 2.130 . 0 0 "[ . 1 . 2]" 2
46 2 9 LYS O 2 13 LEU H 2.000 . 2.500 2.200 1.904 2.529 0.029 18 0 "[ . 1 . 2]" 2
47 2 8 ASP O 2 12 GLU H 2.000 . 2.500 2.303 1.996 2.516 0.016 11 0 "[ . 1 . 2]" 2
48 2 7 GLU O 2 11 GLU H 2.000 . 2.500 2.005 1.804 2.512 0.012 3 0 "[ . 1 . 2]" 2
49 2 6 LEU O 2 10 VAL H 2.000 . 2.500 2.031 1.938 2.139 . 0 0 "[ . 1 . 2]" 2
50 2 5 GLN O 2 9 LYS H 2.000 . 2.500 2.305 1.854 2.537 0.037 20 0 "[ . 1 . 2]" 2
51 2 4 LYS O 2 8 ASP H 2.000 . 2.500 2.325 1.937 2.562 0.062 19 0 "[ . 1 . 2]" 2
52 2 3 MET O 2 7 GLU H 2.000 . 2.500 2.005 1.775 2.572 0.072 4 0 "[ . 1 . 2]" 2
53 2 2 SER O 2 6 LEU H 2.000 . 2.500 1.807 1.714 2.175 . 0 0 "[ . 1 . 2]" 2
54 1 28 LYS O 1 32 GLY N 3.000 2.500 3.500 2.942 2.742 3.373 . 0 0 "[ . 1 . 2]" 2
55 1 27 LEU O 1 31 VAL N 3.000 2.500 3.500 2.789 2.698 2.910 . 0 0 "[ . 1 . 2]" 2
56 1 24 VAL O 1 28 LYS N 3.000 2.500 3.500 2.715 2.650 2.807 . 0 0 "[ . 1 . 2]" 2
57 1 23 GLU O 1 27 LEU N 3.000 2.500 3.500 3.019 2.868 3.181 . 0 0 "[ . 1 . 2]" 2
58 1 22 ASN O 1 26 ARG N 3.000 2.500 3.500 3.039 2.897 3.351 . 0 0 "[ . 1 . 2]" 2
59 1 21 GLU O 1 25 ALA N 3.000 2.500 3.500 3.059 2.767 3.297 . 0 0 "[ . 1 . 2]" 2
60 1 20 LEU O 1 24 VAL N 3.000 2.500 3.500 2.831 2.646 3.102 . 0 0 "[ . 1 . 2]" 2
61 1 19 HIS O 1 23 GLU N 3.000 2.500 3.500 2.774 2.647 2.950 . 0 0 "[ . 1 . 2]" 2
62 1 18 TYR O 1 22 ASN N 3.000 2.500 3.500 3.066 2.852 3.442 . 0 0 "[ . 1 . 2]" 2
63 1 17 ASN O 1 21 GLU N 3.000 2.500 3.500 2.893 2.645 3.150 . 0 0 "[ . 1 . 2]" 2
64 1 16 LYS O 1 20 LEU N 3.000 2.500 3.500 2.609 2.501 2.693 . 0 0 "[ . 1 . 2]" 2
65 1 15 SER O 1 19 HIS N 3.000 2.500 3.500 3.082 2.843 3.431 . 0 0 "[ . 1 . 2]" 2
66 1 14 LEU O 1 18 TYR N 3.000 2.500 3.500 2.842 2.779 2.923 . 0 0 "[ . 1 . 2]" 2
67 1 13 LEU O 1 17 ASN N 3.000 2.500 3.500 2.728 2.597 2.833 . 0 0 "[ . 1 . 2]" 2
68 1 12 GLU O 1 16 LYS N 3.000 2.500 3.500 3.348 3.051 3.551 0.051 9 0 "[ . 1 . 2]" 2
69 1 11 GLU O 1 15 SER N 3.000 2.500 3.500 2.856 2.745 3.069 . 0 0 "[ . 1 . 2]" 2
70 1 10 VAL O 1 14 LEU N 3.000 2.500 3.500 2.856 2.753 2.991 . 0 0 "[ . 1 . 2]" 2
71 1 9 LYS O 1 13 LEU N 3.000 2.500 3.500 3.148 2.878 3.461 . 0 0 "[ . 1 . 2]" 2
72 1 8 ASP O 1 12 GLU N 3.000 2.500 3.500 3.033 2.823 3.190 . 0 0 "[ . 1 . 2]" 2
73 1 7 GLU O 1 11 GLU N 3.000 2.500 3.500 2.971 2.775 3.403 . 0 0 "[ . 1 . 2]" 2
74 1 6 LEU O 1 10 VAL N 3.000 2.500 3.500 2.964 2.857 3.066 . 0 0 "[ . 1 . 2]" 2
75 1 5 GLN O 1 9 LYS N 3.000 2.500 3.500 3.143 2.811 3.373 . 0 0 "[ . 1 . 2]" 2
76 1 4 LYS O 1 8 ASP N 3.000 2.500 3.500 3.081 2.740 3.341 . 0 0 "[ . 1 . 2]" 2
77 1 3 MET O 1 7 GLU N 3.000 2.500 3.500 2.924 2.709 3.402 . 0 0 "[ . 1 . 2]" 2
78 1 2 SER O 1 6 LEU N 3.000 2.500 3.500 2.773 2.683 3.097 . 0 0 "[ . 1 . 2]" 2
79 1 1 GLY O 1 5 GLN N 3.000 2.500 3.500 5.097 3.100 6.542 3.042 10 18 "[*** ****-+* ********]" 2
80 2 28 LYS O 2 32 GLY N 3.000 2.500 3.500 2.939 2.742 3.371 . 0 0 "[ . 1 . 2]" 2
81 2 27 LEU O 2 31 VAL N 3.000 2.500 3.500 2.789 2.694 2.915 . 0 0 "[ . 1 . 2]" 2
82 2 25 ALA O 2 29 LYS N 3.000 2.500 3.500 3.228 3.006 3.425 . 0 0 "[ . 1 . 2]" 2
83 2 24 VAL O 2 28 LYS N 3.000 2.500 3.500 2.716 2.651 2.811 . 0 0 "[ . 1 . 2]" 2
84 2 23 GLU O 2 27 LEU N 3.000 2.500 3.500 3.019 2.873 3.182 . 0 0 "[ . 1 . 2]" 2
85 2 22 ASN O 2 26 ARG N 3.000 2.500 3.500 3.038 2.899 3.341 . 0 0 "[ . 1 . 2]" 2
86 2 21 GLU O 2 25 ALA N 3.000 2.500 3.500 3.058 2.772 3.290 . 0 0 "[ . 1 . 2]" 2
87 2 20 LEU O 2 24 VAL N 3.000 2.500 3.500 2.831 2.648 3.101 . 0 0 "[ . 1 . 2]" 2
88 2 19 HIS O 2 23 GLU N 3.000 2.500 3.500 2.774 2.646 2.950 . 0 0 "[ . 1 . 2]" 2
89 2 18 TYR O 2 22 ASN N 3.000 2.500 3.500 3.065 2.856 3.444 . 0 0 "[ . 1 . 2]" 2
90 2 17 ASN O 2 21 GLU N 3.000 2.500 3.500 2.889 2.649 3.150 . 0 0 "[ . 1 . 2]" 2
91 2 16 LYS O 2 20 LEU N 3.000 2.500 3.500 2.610 2.501 2.696 . 0 0 "[ . 1 . 2]" 2
92 2 15 SER O 2 19 HIS N 3.000 2.500 3.500 3.082 2.842 3.436 . 0 0 "[ . 1 . 2]" 2
93 2 14 LEU O 2 18 TYR N 3.000 2.500 3.500 2.842 2.782 2.938 . 0 0 "[ . 1 . 2]" 2
94 2 13 LEU O 2 17 ASN N 3.000 2.500 3.500 2.728 2.597 2.832 . 0 0 "[ . 1 . 2]" 2
95 2 12 GLU O 2 16 LYS N 3.000 2.500 3.500 3.347 3.061 3.549 0.049 9 0 "[ . 1 . 2]" 2
96 2 11 GLU O 2 15 SER N 3.000 2.500 3.500 2.855 2.747 3.075 . 0 0 "[ . 1 . 2]" 2
97 2 10 VAL O 2 14 LEU N 3.000 2.500 3.500 2.857 2.753 2.990 . 0 0 "[ . 1 . 2]" 2
98 2 9 LYS O 2 13 LEU N 3.000 2.500 3.500 3.148 2.875 3.455 . 0 0 "[ . 1 . 2]" 2
99 2 8 ASP O 2 12 GLU N 3.000 2.500 3.500 3.036 2.826 3.196 . 0 0 "[ . 1 . 2]" 2
100 2 7 GLU O 2 11 GLU N 3.000 2.500 3.500 2.970 2.773 3.394 . 0 0 "[ . 1 . 2]" 2
101 2 6 LEU O 2 10 VAL N 3.000 2.500 3.500 2.964 2.860 3.067 . 0 0 "[ . 1 . 2]" 2
102 2 5 GLN O 2 9 LYS N 3.000 2.500 3.500 3.145 2.814 3.387 . 0 0 "[ . 1 . 2]" 2
103 2 4 LYS O 2 8 ASP N 3.000 2.500 3.500 3.081 2.728 3.341 . 0 0 "[ . 1 . 2]" 2
104 2 3 MET O 2 7 GLU N 3.000 2.500 3.500 2.923 2.714 3.409 . 0 0 "[ . 1 . 2]" 2
105 2 2 SER O 2 6 LEU N 3.000 2.500 3.500 2.773 2.676 3.093 . 0 0 "[ . 1 . 2]" 2
106 2 1 GLY O 2 5 GLN N 3.000 2.500 3.500 5.098 3.103 6.542 3.042 10 18 "[*** ****-+* ********]" 2
107 1 18 TYR O 1 22 ASN ND2 3.000 2.500 3.500 3.596 2.738 4.829 1.329 6 5 "[* *+* 1 . -]" 2
108 2 18 TYR O 2 22 ASN ND2 3.000 2.500 3.500 3.599 2.747 4.832 1.332 6 5 "[* *+* 1 . -]" 2
stop_
save_
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