NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613986 |
5iew   |
30027 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5iew
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 467
_Distance_constraint_stats_list.Viol_count 4103
_Distance_constraint_stats_list.Viol_total 38881.531
_Distance_constraint_stats_list.Viol_max 3.002
_Distance_constraint_stats_list.Viol_rms 0.3722
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2081
_Distance_constraint_stats_list.Viol_average_violations_only 0.4738
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 1.957 0.132 9 0 "[ . 1 . 2]"
1 2 SER 6.664 2.278 1 3 "[+ . * - . 2]"
1 3 MET 48.123 3.002 7 15 "[ *-***+***** * ** *]"
1 4 LYS 31.389 1.356 5 20 [****+**-************]
1 5 GLN 12.658 0.783 2 8 "[ + .* * **-** 2]"
1 6 LEU 136.116 2.278 1 20 [+************-******]
1 7 GLU 46.534 1.797 19 18 "[ ****-*********** +*]"
1 8 ASP 12.042 1.354 1 6 "[+* .* - * * . 2]"
1 9 LYS 31.837 2.956 9 11 "[ *** *-+1* **. **2]"
1 10 VAL 75.707 2.866 7 20 [******+*-***********]
1 11 GLU 83.636 2.866 7 18 "[* *** +******-******]"
1 12 GLU 59.126 2.956 9 20 [********+*****-*****]
1 13 LEU 103.983 1.382 13 20 [************+******-]
1 14 LEU 49.251 1.405 13 19 "[************+**-** *]"
1 15 SER 9.535 0.637 16 3 "[ * . 1 -+ 2]"
1 16 LYS 68.728 1.934 12 20 [-**********+********]
1 17 ASN 71.770 1.177 18 20 [*-***************+**]
1 18 TYR 22.513 0.727 12 16 "[* ********+**.* ***]"
1 19 HIS 9.376 0.571 6 3 "[ .+ 1 - .* 2]"
1 20 LEU 94.978 1.934 12 20 [***********+-*******]
1 21 GLU 14.055 0.618 13 4 "[ - 1 *+ .* 2]"
1 22 ASN 34.752 2.489 7 11 "[**- . +* 1*** * **2]"
1 23 GLU 21.166 1.304 18 13 "[** *. * *** *** *+-2]"
1 24 VAL 35.759 0.864 5 20 [****+**-************]
1 25 ALA 10.219 0.808 1 6 "[+ -** 1 * *]"
1 26 ARG 54.782 1.304 18 20 [*******-*********+**]
1 27 LEU 176.617 1.906 8 20 [*******+************]
1 28 LYS 25.962 0.808 1 6 "[+ *** * 1 . -]"
1 29 LYS 12.852 0.897 13 6 "[ * *. 1 *+ . *-]"
1 30 LEU 60.643 1.841 3 20 [**+****************-]
1 31 VAL 62.608 1.995 2 20 [*+***********-******]
1 32 GLY 12.661 0.970 12 20 [***********+*-******]
1 33 GLU 18.794 1.995 2 14 "[*+* * ****- ** * **]"
2 1 GLY 1.964 0.135 9 0 "[ . 1 . 2]"
2 2 SER 6.661 2.273 1 3 "[+ . * - . 2]"
2 3 MET 48.121 3.002 7 15 "[ *-***+***** * ** *]"
2 4 LYS 31.401 1.352 5 20 [****+**-************]
2 5 GLN 12.681 0.784 2 8 "[ + .* * **-** 2]"
2 6 LEU 136.499 2.273 1 20 [+************-******]
2 7 GLU 46.555 1.800 19 18 "[ ****-*********** +*]"
2 8 ASP 12.068 1.366 1 6 "[+* .* - * * . 2]"
2 9 LYS 31.812 2.960 9 11 "[ *** *-+1* **. **2]"
2 10 VAL 75.406 2.870 7 20 [******+*-***********]
2 11 GLU 83.588 2.870 7 18 "[* *** +******-******]"
2 12 GLU 59.089 2.960 9 20 [********+*****-*****]
2 13 LEU 104.011 1.405 13 20 [************+******-]
2 14 LEU 49.165 1.382 13 19 "[************+**-** *]"
2 15 SER 9.488 0.636 16 3 "[ * . 1 -+ 2]"
2 16 LYS 68.658 1.927 12 20 [-**********+********]
2 17 ASN 71.772 1.177 18 20 [****-************+**]
2 18 TYR 22.539 0.729 12 16 "[* ********+**.* ***]"
2 19 HIS 9.389 0.569 6 3 "[ .+ 1 - .* 2]"
2 20 LEU 94.966 1.927 12 20 [***********+-*******]
2 21 GLU 14.060 0.615 13 4 "[ - 1 *+ .* 2]"
2 22 ASN 34.728 2.494 7 11 "[*** . +* 1*** - **2]"
2 23 GLU 21.163 1.300 18 13 "[** *. * *** *** *+-2]"
2 24 VAL 35.829 0.861 11 20 [*******-**+*********]
2 25 ALA 10.213 0.813 1 5 "[+ -* 1 * *]"
2 26 ARG 54.809 1.300 18 20 [*****************+-*]
2 27 LEU 176.655 1.906 8 20 [*******+************]
2 28 LYS 25.940 0.813 1 7 "[+ *** * 1 . - *]"
2 29 LYS 12.814 0.894 13 6 "[ * *. 1 *+ . *-]"
2 30 LEU 60.820 1.838 3 20 [**+****************-]
2 31 VAL 62.394 1.992 2 20 [*+*************-****]
2 32 GLY 12.652 0.973 12 20 [***********+***-****]
2 33 GLU 18.784 1.992 2 14 "[*+* * ****- ** * **]"
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 18 TYR HA 1 21 GLU HB3 3.535 2.828 4.242 3.571 2.906 4.636 0.394 20 0 "[ . 1 . 2]" 1
2 2 18 TYR HA 2 21 GLU HB3 3.535 2.828 4.242 3.574 2.907 4.633 0.391 20 0 "[ . 1 . 2]" 1
3 2 10 VAL HB 2 11 GLU HA 4.107 3.286 4.928 4.645 4.115 5.703 0.775 20 6 "[ . * * -*.* +]" 1
4 1 10 VAL HB 1 11 GLU HA 4.107 3.286 4.928 4.645 4.121 5.702 0.774 20 6 "[ . * * -*.* +]" 1
5 1 6 LEU HA 1 6 LEU QD 3.645 3.111 4.184 2.144 2.021 3.123 1.090 17 18 "[ ***** **-******+***]" 1
6 2 6 LEU HA 2 6 LEU QD 3.645 3.111 4.184 2.144 2.019 3.121 1.092 17 18 "[ ***** **-******+***]" 1
7 1 10 VAL QG 2 6 LEU HA 3.915 3.132 4.698 3.281 2.727 4.360 0.405 19 0 "[ . 1 . 2]" 1
8 1 6 LEU HA 2 10 VAL QG 3.915 3.132 4.698 3.288 2.761 4.308 0.371 19 0 "[ . 1 . 2]" 1
9 1 11 GLU QB 1 12 GLU HA 4.360 3.780 4.853 3.951 3.723 4.288 0.057 8 0 "[ . 1 . 2]" 1
10 2 11 GLU QB 2 12 GLU HA 4.360 3.780 4.853 3.950 3.726 4.293 0.054 8 0 "[ . 1 . 2]" 1
11 2 9 LYS HA 2 9 LYS HG2 3.815 3.052 4.578 3.024 2.608 3.694 0.444 9 0 "[ . 1 . 2]" 1
12 1 9 LYS HA 1 9 LYS HG2 3.815 3.052 4.578 3.023 2.607 3.695 0.445 9 0 "[ . 1 . 2]" 1
13 2 3 MET HA 2 6 LEU QB 4.221 3.377 5.065 3.047 2.015 4.375 1.362 10 4 "[ . *+- * 2]" 1
14 1 3 MET HA 1 6 LEU QB 4.221 3.377 5.065 3.047 2.017 4.373 1.360 10 4 "[ . *+- * 2]" 1
15 1 30 LEU HA 1 30 LEU QD 3.888 3.110 4.608 1.982 1.858 2.092 1.252 4 20 [***+***********-****] 1
16 2 30 LEU HA 2 30 LEU QD 3.888 3.110 4.608 1.982 1.863 2.091 1.247 18 20 [***************-*+**] 1
17 1 31 VAL QG 2 30 LEU HG 4.996 3.997 5.995 3.626 2.159 4.363 1.838 3 7 "[ +-* * * ** 2]" 1
18 1 30 LEU HG 2 31 VAL QG 4.996 3.997 5.995 3.626 2.156 4.364 1.841 3 7 "[ +-* * * ** 2]" 1
19 1 20 LEU HA 1 20 LEU QD 3.209 3.181 3.851 2.030 1.898 2.174 1.283 11 20 [**********+********-] 1
20 2 20 LEU HA 2 20 LEU QD 3.209 3.181 3.851 2.029 1.900 2.168 1.281 11 20 [**********+********-] 1
21 1 13 LEU QD 1 16 LYS QB 4.183 3.346 5.020 3.472 3.079 3.988 0.267 8 0 "[ . 1 . 2]" 1
22 2 13 LEU QD 2 16 LYS QB 4.183 3.346 5.020 3.471 3.082 3.989 0.264 8 0 "[ . 1 . 2]" 1
23 1 12 GLU QB 1 16 LYS QD 4.900 3.920 5.880 6.007 4.721 7.398 1.518 18 5 "[ * . 1 * . -+*2]" 1
24 2 12 GLU QB 2 16 LYS QD 4.900 3.920 5.880 6.006 4.723 7.397 1.517 18 5 "[ * . 1 * . -+*2]" 1
25 2 16 LYS QE 2 20 LEU HG 5.301 4.241 6.361 3.508 2.314 4.655 1.927 12 15 "[* * **** * +*** ***-]" 1
26 1 16 LYS QE 1 20 LEU HG 5.301 4.241 6.361 3.505 2.307 4.642 1.934 12 15 "[* * **** * +*** ***-]" 1
27 2 10 VAL HA 2 10 VAL QG 3.282 2.651 3.938 2.160 2.122 2.266 0.529 3 14 "[**+*** *-1** * ***2]" 1
28 1 10 VAL HA 1 10 VAL QG 3.282 2.651 3.938 2.160 2.121 2.265 0.530 18 14 "[****** *-1** * *+*2]" 1
29 2 9 LYS QD 2 12 GLU QB 3.334 2.667 4.001 4.909 2.536 6.961 2.960 9 11 "[ *** *-+1* **. **2]" 1
30 1 9 LYS QD 1 12 GLU QB 3.334 2.667 4.001 4.910 2.535 6.957 2.956 9 11 "[ *** *-+1* **. **2]" 1
31 2 24 VAL HA 2 24 VAL QG 3.674 2.958 3.965 2.121 2.097 2.137 0.861 11 20 [**********+***-*****] 1
32 1 24 VAL HA 1 24 VAL QG 3.674 2.958 3.965 2.121 2.094 2.135 0.864 5 20 [****+*********-*****] 1
33 1 6 LEU QD 2 10 VAL QG 3.520 2.816 4.224 2.551 2.019 4.284 0.797 17 8 "[ ** .* * 1 - * + *]" 1
34 1 10 VAL QG 2 6 LEU QD 3.520 2.816 4.224 2.541 2.000 4.296 0.816 17 9 "[ ** .* * 1 - * + **]" 1
35 2 23 GLU HA 2 26 ARG QG 3.702 2.962 4.442 3.811 2.498 4.903 0.464 16 0 "[ . 1 . 2]" 1
36 1 23 GLU HA 1 26 ARG QG 3.702 2.962 4.442 3.809 2.495 4.904 0.467 16 0 "[ . 1 . 2]" 1
37 1 22 ASN HA 1 24 VAL HB 5.397 4.318 6.476 5.051 4.788 5.328 . 0 0 "[ . 1 . 2]" 1
38 2 22 ASN HA 2 24 VAL HB 5.397 4.318 6.476 5.051 4.787 5.336 . 0 0 "[ . 1 . 2]" 1
39 2 10 VAL HB 2 11 GLU QG 3.684 2.947 4.385 5.033 3.089 7.255 2.870 7 15 "[ ** +******-*** **]" 1
40 1 10 VAL HB 1 11 GLU QG 3.684 2.947 4.385 5.036 3.103 7.251 2.866 7 15 "[ ** +******-*** **]" 1
41 1 20 LEU HA 1 20 LEU HG 3.592 2.893 4.339 3.384 3.019 3.785 . 0 0 "[ . 1 . 2]" 1
42 2 20 LEU HA 2 20 LEU HG 3.592 2.893 4.339 3.383 3.016 3.783 . 0 0 "[ . 1 . 2]" 1
43 2 13 LEU HA 2 13 LEU QD 3.312 2.814 3.974 2.025 1.986 2.081 0.828 6 20 [*****+******-*******] 1
44 1 13 LEU HA 1 13 LEU QD 3.312 2.814 3.974 2.026 1.988 2.085 0.826 6 20 [*****+******-*******] 1
45 1 20 LEU QB 2 24 VAL HB 4.011 3.209 4.813 4.473 3.848 4.846 0.033 15 0 "[ . 1 . 2]" 1
46 1 24 VAL HB 2 20 LEU QB 4.011 3.209 4.813 4.464 3.842 4.853 0.040 15 0 "[ . 1 . 2]" 1
47 1 20 LEU QB 2 20 LEU QD 3.777 3.038 4.532 2.760 2.078 3.432 0.960 20 9 "[* * . - * ** ** +]" 1
48 1 20 LEU QD 2 20 LEU QB 3.777 3.038 4.532 2.758 2.097 3.435 0.941 20 9 "[* * . * * -* ** +]" 1
49 1 20 LEU QB 2 20 LEU HA 4.874 3.899 4.980 3.921 3.724 4.221 0.175 5 0 "[ . 1 . 2]" 1
50 1 20 LEU HA 2 20 LEU QB 4.874 3.899 4.980 3.918 3.714 4.228 0.185 13 0 "[ . 1 . 2]" 1
51 2 26 ARG HA 2 26 ARG HD2 4.285 3.428 5.142 4.324 2.768 4.885 0.660 6 1 "[ .+ 1 . 2]" 1
52 1 26 ARG HA 1 26 ARG HD2 4.285 3.428 5.142 4.325 2.779 4.885 0.649 6 1 "[ .+ 1 . 2]" 1
53 1 17 ASN QB 1 18 TYR HA 3.753 3.459 4.504 4.048 3.773 4.364 . 0 0 "[ . 1 . 2]" 1
54 2 17 ASN QB 2 18 TYR HA 3.753 3.459 4.504 4.048 3.771 4.367 . 0 0 "[ . 1 . 2]" 1
55 1 18 TYR HB3 1 19 HIS HA 4.225 3.737 5.070 4.136 3.841 4.675 . 0 0 "[ . 1 . 2]" 1
56 2 18 TYR HB3 2 19 HIS HA 4.225 3.737 5.070 4.136 3.843 4.672 . 0 0 "[ . 1 . 2]" 1
57 2 17 ASN QB 2 18 TYR HB2 4.423 3.538 5.308 4.159 3.774 4.702 . 0 0 "[ . 1 . 2]" 1
58 1 17 ASN QB 1 18 TYR HB2 4.423 3.538 5.308 4.158 3.773 4.696 . 0 0 "[ . 1 . 2]" 1
59 1 13 LEU HA 1 17 ASN QB 4.380 3.504 5.256 4.600 4.156 5.744 0.488 7 0 "[ . 1 . 2]" 1
60 2 13 LEU HA 2 17 ASN QB 4.380 3.504 5.256 4.600 4.159 5.742 0.486 7 0 "[ . 1 . 2]" 1
61 1 9 LYS HA 1 13 LEU HG 4.035 3.609 4.842 3.570 2.994 4.113 0.615 18 1 "[ . 1 . + 2]" 1
62 2 9 LYS HA 2 13 LEU HG 4.035 3.609 4.842 3.571 2.992 4.117 0.617 18 1 "[ . 1 . + 2]" 1
63 2 12 GLU HA 2 16 LYS QB 4.573 3.658 5.406 4.893 4.314 5.533 0.127 15 0 "[ . 1 . 2]" 1
64 1 12 GLU HA 1 16 LYS QB 4.573 3.658 5.406 4.894 4.320 5.533 0.127 15 0 "[ . 1 . 2]" 1
65 1 10 VAL HA 2 13 LEU QB 4.334 4.063 4.966 4.110 3.854 4.424 0.209 11 0 "[ . 1 . 2]" 1
66 1 13 LEU QB 2 10 VAL HA 4.334 4.063 4.966 4.101 3.862 4.413 0.201 11 0 "[ . 1 . 2]" 1
67 1 13 LEU QD 2 14 LEU QB 4.079 3.263 4.895 2.315 1.881 3.898 1.382 13 16 "[******* -** +*** * *]" 1
68 1 14 LEU QB 2 13 LEU QD 4.079 3.263 4.895 2.314 1.858 3.889 1.405 13 16 "[******* -** +*** * *]" 1
69 2 10 VAL QG 2 11 GLU HA 4.049 3.239 4.859 3.360 3.082 3.587 0.157 7 0 "[ . 1 . 2]" 1
70 1 10 VAL QG 1 11 GLU HA 4.049 3.239 4.859 3.361 3.079 3.587 0.160 7 0 "[ . 1 . 2]" 1
71 1 9 LYS HA 1 12 GLU QG 3.968 3.174 4.762 3.960 1.869 4.844 1.305 9 1 "[ . +1 . 2]" 1
72 2 9 LYS HA 2 12 GLU QG 3.968 3.174 4.762 3.962 1.870 4.839 1.304 9 1 "[ . +1 . 2]" 1
73 2 13 LEU HA 2 13 LEU HG 3.288 2.630 3.946 3.061 2.987 3.161 . 0 0 "[ . 1 . 2]" 1
74 1 13 LEU HA 1 13 LEU HG 3.288 2.630 3.946 3.061 2.985 3.163 . 0 0 "[ . 1 . 2]" 1
75 2 11 GLU HA 2 14 LEU HG 5.265 4.212 6.318 4.861 4.023 5.337 0.189 17 0 "[ . 1 . 2]" 1
76 1 11 GLU HA 1 14 LEU HG 5.265 4.212 6.318 4.861 4.025 5.340 0.187 17 0 "[ . 1 . 2]" 1
77 2 11 GLU HA 2 12 GLU QG 5.437 4.350 6.355 6.138 5.172 6.735 0.380 5 0 "[ . 1 . 2]" 1
78 1 11 GLU HA 1 12 GLU QG 5.437 4.350 6.355 6.139 5.180 6.734 0.379 5 0 "[ . 1 . 2]" 1
79 1 11 GLU HA 1 11 GLU QG 3.590 2.872 4.308 2.615 2.265 3.344 0.607 16 4 "[* . 1 *.+- 2]" 1
80 2 11 GLU HA 2 11 GLU QG 3.590 2.872 4.308 2.614 2.272 3.343 0.600 16 4 "[* . 1 *.+- 2]" 1
81 1 3 MET QG 2 3 MET HA 4.816 3.853 4.921 3.842 2.487 7.010 2.089 7 11 "[ * **+* *-* . ** *]" 1
82 1 3 MET HA 2 3 MET QG 4.816 3.853 4.921 3.837 2.500 6.992 2.071 7 11 "[ * **+* *-* . ** *]" 1
83 1 11 GLU QB 1 12 GLU QG 3.629 2.903 4.355 4.762 3.152 5.929 1.574 3 13 "[ +** * 1* *******-]" 1
84 2 11 GLU QB 2 12 GLU QG 3.629 2.903 4.355 4.760 3.158 5.930 1.575 3 13 "[ +** * 1* *******-]" 1
85 1 29 LYS QG 1 30 LEU HA 4.667 3.758 5.600 4.321 3.250 5.830 0.508 20 1 "[ . 1 . +]" 1
86 2 29 LYS QG 2 30 LEU HA 4.667 3.758 5.600 4.322 3.251 5.828 0.507 20 1 "[ . 1 . +]" 1
87 1 20 LEU QB 2 20 LEU QB 2.923 2.338 3.508 1.850 1.663 2.096 0.675 8 11 "[ ** ** + 1* - ** **2]" 1
88 1 27 LEU HB3 1 28 LYS HA 4.362 3.490 5.234 4.502 4.357 4.669 . 0 0 "[ . 1 . 2]" 1
89 2 27 LEU HB3 2 28 LYS HA 4.362 3.490 5.234 4.502 4.359 4.673 . 0 0 "[ . 1 . 2]" 1
90 1 28 LYS HB2 1 28 LYS HG2 3.846 2.877 4.815 2.750 2.447 3.015 0.430 16 0 "[ . 1 . 2]" 1
91 2 28 LYS HB2 2 28 LYS HG2 3.846 2.877 4.815 2.749 2.447 3.012 0.430 16 0 "[ . 1 . 2]" 1
92 1 18 TYR HB3 1 18 TYR HE1 5.280 4.224 6.336 5.126 4.569 5.432 . 0 0 "[ . 1 . 2]" 1
93 2 18 TYR HB3 2 18 TYR HE1 5.280 4.224 6.336 5.125 4.573 5.430 . 0 0 "[ . 1 . 2]" 1
94 1 10 VAL QG 2 10 VAL HA 3.829 3.083 4.595 3.177 2.680 3.765 0.403 13 0 "[ . 1 . 2]" 1
95 1 10 VAL HA 2 10 VAL QG 3.829 3.083 4.595 3.171 2.674 3.776 0.409 13 0 "[ . 1 . 2]" 1
96 1 10 VAL HA 1 12 GLU QB 4.997 4.024 5.996 5.544 5.260 6.771 0.775 9 1 "[ . +1 . 2]" 1
97 2 10 VAL HA 2 12 GLU QB 4.997 4.024 5.996 5.544 5.264 6.771 0.775 9 1 "[ . +1 . 2]" 1
98 2 29 LYS QG 2 30 LEU QB 4.418 3.534 5.302 4.902 3.804 6.196 0.894 13 5 "[ * *. 1 *+ . -2]" 1
99 1 29 LYS QG 1 30 LEU QB 4.418 3.534 5.302 4.901 3.804 6.199 0.897 13 5 "[ * *. 1 *+ . -2]" 1
100 2 18 TYR H 2 19 HIS HA 5.288 4.279 6.346 5.321 5.101 5.470 . 0 0 "[ . 1 . 2]" 1
101 1 18 TYR H 1 19 HIS HA 5.288 4.279 6.346 5.320 5.093 5.470 . 0 0 "[ . 1 . 2]" 1
102 2 15 SER H 2 16 LYS HA 5.044 4.315 6.053 5.297 5.106 5.419 . 0 0 "[ . 1 . 2]" 1
103 1 15 SER H 1 16 LYS HA 5.044 4.315 6.053 5.296 5.103 5.428 . 0 0 "[ . 1 . 2]" 1
104 1 10 VAL QG 1 11 GLU H 3.843 3.074 4.612 2.918 2.182 3.317 0.892 16 6 "[ . * * **.+ -]" 1
105 2 10 VAL QG 2 11 GLU H 3.843 3.074 4.612 2.918 2.179 3.320 0.895 16 6 "[ . * * **.+ -]" 1
106 2 31 VAL QG 2 33 GLU HA 3.915 3.132 4.698 5.361 2.907 6.690 1.992 2 14 "[*+* * ****- ** * **]" 1
107 1 31 VAL QG 1 33 GLU HA 3.915 3.132 4.698 5.361 2.897 6.693 1.995 2 14 "[*+* * ****- ** * **]" 1
108 1 29 LYS QB 1 30 LEU HA 4.115 3.314 4.938 4.228 3.797 4.678 . 0 0 "[ . 1 . 2]" 1
109 2 29 LYS QB 2 30 LEU HA 4.115 3.314 4.938 4.229 3.795 4.674 . 0 0 "[ . 1 . 2]" 1
110 2 7 GLU HA 2 11 GLU QG 4.150 3.220 5.080 5.397 3.592 6.880 1.800 19 11 "[ ** *-*1*** * * +2]" 1
111 1 7 GLU HA 1 11 GLU QG 4.150 3.220 5.080 5.398 3.596 6.877 1.797 19 11 "[ ** *-*1*** * * +2]" 1
112 2 29 LYS QB 2 30 LEU QB 4.201 3.361 5.041 4.745 4.201 5.410 0.369 14 0 "[ . 1 . 2]" 1
113 1 29 LYS QB 1 30 LEU QB 4.201 3.361 5.041 4.744 4.199 5.412 0.371 14 0 "[ . 1 . 2]" 1
114 1 13 LEU QB 2 13 LEU QD 3.819 3.162 4.742 2.798 2.003 3.779 1.159 17 9 "[ * . * * * *-+ **]" 1
115 1 13 LEU QD 2 13 LEU QB 3.819 3.162 4.742 2.800 1.994 3.777 1.168 17 9 "[ * . * * * **+ *-]" 1
116 1 10 VAL QG 1 14 LEU QB 3.450 2.760 4.140 3.412 2.973 4.123 . 0 0 "[ . 1 . 2]" 1
117 2 10 VAL QG 2 14 LEU QB 3.450 2.760 4.140 3.412 2.976 4.126 . 0 0 "[ . 1 . 2]" 1
118 2 23 GLU HA 2 27 LEU HG 4.187 3.350 5.024 3.840 3.426 4.199 . 0 0 "[ . 1 . 2]" 1
119 1 23 GLU HA 1 27 LEU HG 4.187 3.350 5.024 3.839 3.427 4.195 . 0 0 "[ . 1 . 2]" 1
120 2 17 ASN HA 2 20 LEU QB 4.702 3.786 5.642 3.134 2.782 3.977 1.004 20 16 "[******* ** -***** +]" 1
121 1 17 ASN HA 1 20 LEU QB 4.702 3.786 5.642 3.136 2.787 3.980 0.999 20 16 "[******* ** -***** +]" 1
122 1 16 LYS HA 1 16 LYS QE 4.717 3.774 5.660 4.408 3.399 5.103 0.375 15 0 "[ . 1 . 2]" 1
123 2 16 LYS HA 2 16 LYS QE 4.717 3.774 5.660 4.407 3.397 5.104 0.377 15 0 "[ . 1 . 2]" 1
124 1 16 LYS QB 1 18 TYR H 4.555 3.668 5.466 4.814 4.562 4.996 . 0 0 "[ . 1 . 2]" 1
125 2 16 LYS QB 2 18 TYR H 4.555 3.668 5.466 4.815 4.556 5.003 . 0 0 "[ . 1 . 2]" 1
126 2 15 SER HA 2 17 ASN QB 5.212 4.170 6.254 4.904 4.672 5.154 . 0 0 "[ . 1 . 2]" 1
127 1 15 SER HA 1 17 ASN QB 5.212 4.170 6.254 4.904 4.664 5.164 . 0 0 "[ . 1 . 2]" 1
128 1 14 LEU QD 1 17 ASN QB 4.338 3.470 5.206 2.651 2.311 3.112 1.159 7 18 "[****-*+******** ** *]" 1
129 2 14 LEU QD 2 17 ASN QB 4.338 3.470 5.206 2.652 2.312 3.105 1.158 7 18 "[****-*+******** ** *]" 1
130 1 13 LEU HA 1 16 LYS QB 3.683 3.159 4.620 2.590 2.134 3.144 1.025 5 12 "[-* +*** 1 **** **]" 1
131 2 13 LEU HA 2 16 LYS QB 3.683 3.159 4.620 2.588 2.132 3.144 1.027 5 12 "[-* +*** 1 **** **]" 1
132 2 12 GLU HA 2 15 SER QB 3.038 2.430 3.646 3.208 2.687 4.282 0.636 16 3 "[ * . 1 -+ 2]" 1
133 1 12 GLU HA 1 15 SER QB 3.038 2.430 3.646 3.205 2.682 4.283 0.637 16 3 "[ * . 1 -+ 2]" 1
134 1 10 VAL MG1 1 10 VAL MG2 2.872 2.298 3.446 2.082 2.077 2.090 0.221 6 0 "[ . 1 . 2]" 1
135 2 10 VAL MG1 2 10 VAL MG2 2.872 2.298 3.446 2.082 2.075 2.090 0.223 11 0 "[ . 1 . 2]" 1
136 1 18 TYR HB2 1 19 HIS HA 4.231 3.385 5.077 5.126 4.337 5.648 0.571 6 3 "[ .+ 1 - .* 2]" 1
137 2 18 TYR HB2 2 19 HIS HA 4.231 3.385 5.077 5.127 4.332 5.646 0.569 6 3 "[ .+ 1 - .* 2]" 1
138 1 8 ASP HA 1 12 GLU H 4.383 3.530 5.260 3.965 3.799 4.141 . 0 0 "[ . 1 . 2]" 1
139 2 8 ASP HA 2 12 GLU H 4.383 3.530 5.260 3.964 3.793 4.128 . 0 0 "[ . 1 . 2]" 1
140 1 8 ASP QB 1 12 GLU QG 5.430 4.373 6.516 4.834 3.019 5.901 1.354 1 6 "[+* .* - * * . 2]" 1
141 2 8 ASP QB 2 12 GLU QG 5.430 4.373 6.516 4.834 3.007 5.901 1.366 1 6 "[+* .* - * * . 2]" 1
142 2 11 GLU H 2 12 GLU HA 5.396 4.317 6.475 5.277 5.207 5.350 . 0 0 "[ . 1 . 2]" 1
143 1 11 GLU H 1 12 GLU HA 5.396 4.317 6.475 5.277 5.207 5.355 . 0 0 "[ . 1 . 2]" 1
144 1 8 ASP QB 1 9 LYS HA 4.692 3.754 5.630 3.892 3.774 4.032 . 0 0 "[ . 1 . 2]" 1
145 2 8 ASP QB 2 9 LYS HA 4.692 3.754 5.630 3.892 3.771 4.037 . 0 0 "[ . 1 . 2]" 1
146 1 5 GLN HG2 1 6 LEU H 5.177 4.170 6.212 4.180 3.387 5.081 0.783 2 7 "[ + .* * ** -* 2]" 1
147 2 5 GLN HG2 2 6 LEU H 5.177 4.170 6.212 4.181 3.386 5.077 0.784 2 7 "[ + .* * ** -* 2]" 1
148 1 30 LEU H 1 30 LEU QB 3.342 2.384 3.576 2.334 2.144 2.474 0.240 4 0 "[ . 1 . 2]" 1
149 2 30 LEU H 2 30 LEU QB 3.342 2.384 3.576 2.334 2.145 2.471 0.239 4 0 "[ . 1 . 2]" 1
150 1 24 VAL H 1 25 ALA MB 4.689 3.751 5.627 4.465 4.397 4.505 . 0 0 "[ . 1 . 2]" 1
151 2 24 VAL H 2 25 ALA MB 4.689 3.751 5.627 4.465 4.394 4.508 . 0 0 "[ . 1 . 2]" 1
152 1 6 LEU H 1 6 LEU QB 3.642 2.914 4.370 2.424 2.195 2.462 0.719 10 3 "[ * .- + . 2]" 1
153 2 6 LEU H 2 6 LEU QB 3.642 2.914 4.370 2.423 2.197 2.464 0.717 10 4 "[-* .* + . 2]" 1
154 1 20 LEU H 1 21 GLU H 3.612 2.865 4.297 2.651 2.532 2.739 0.333 19 0 "[ . 1 . 2]" 1
155 2 20 LEU H 2 21 GLU H 3.612 2.865 4.297 2.652 2.541 2.748 0.324 8 0 "[ . 1 . 2]" 1
156 2 14 LEU H 2 14 LEU HA 3.115 2.492 3.738 2.799 2.760 2.835 . 0 0 "[ . 1 . 2]" 1
157 1 14 LEU H 1 14 LEU HA 3.115 2.492 3.738 2.799 2.760 2.833 . 0 0 "[ . 1 . 2]" 1
158 2 12 GLU H 2 14 LEU H 4.300 3.440 5.160 4.192 4.115 4.281 . 0 0 "[ . 1 . 2]" 1
159 1 12 GLU H 1 14 LEU H 4.300 3.440 5.160 4.191 4.113 4.280 . 0 0 "[ . 1 . 2]" 1
160 2 9 LYS H 2 10 VAL H 3.240 2.734 3.888 2.778 2.528 2.933 0.206 20 0 "[ . 1 . 2]" 1
161 1 9 LYS H 1 10 VAL H 3.240 2.734 3.888 2.779 2.527 2.932 0.207 20 0 "[ . 1 . 2]" 1
162 1 26 ARG H 1 26 ARG QB 3.139 2.511 3.767 2.355 2.177 2.556 0.334 18 0 "[ . 1 . 2]" 1
163 2 26 ARG H 2 26 ARG QB 3.139 2.511 3.767 2.356 2.177 2.562 0.334 18 0 "[ . 1 . 2]" 1
164 1 14 LEU H 1 14 LEU QB . 2.630 3.530 2.238 2.151 2.261 0.479 12 0 "[ . 1 . 2]" 1
165 2 14 LEU H 2 14 LEU QB . 2.630 3.530 2.238 2.152 2.261 0.478 12 0 "[ . 1 . 2]" 1
166 1 20 LEU H 1 23 GLU H 4.977 3.982 5.972 4.760 4.569 5.103 . 0 0 "[ . 1 . 2]" 1
167 2 20 LEU H 2 23 GLU H 4.977 3.982 5.972 4.759 4.570 5.103 . 0 0 "[ . 1 . 2]" 1
168 2 7 GLU HB2 2 8 ASP H 2.852 . 3.822 3.575 2.333 4.065 0.243 13 0 "[ . 1 . 2]" 1
169 1 7 GLU HB2 1 8 ASP H 2.852 . 3.822 3.574 2.343 4.062 0.240 13 0 "[ . 1 . 2]" 1
170 1 6 LEU H 1 7 GLU H 3.515 2.812 4.040 2.553 2.449 3.060 0.363 3 0 "[ . 1 . 2]" 1
171 2 6 LEU H 2 7 GLU H 3.515 2.812 4.040 2.553 2.443 3.058 0.369 3 0 "[ . 1 . 2]" 1
172 2 4 LYS H 2 4 LYS HA 3.289 2.631 3.947 2.815 2.791 2.846 . 0 0 "[ . 1 . 2]" 1
173 1 4 LYS H 1 4 LYS HA 3.289 2.631 3.947 2.815 2.792 2.848 . 0 0 "[ . 1 . 2]" 1
174 1 6 LEU H 1 6 LEU HG 3.385 2.708 4.062 2.689 2.416 4.629 0.567 10 1 "[ . + . 2]" 1
175 2 6 LEU H 2 6 LEU HG 3.385 2.708 4.062 2.688 2.418 4.631 0.569 10 1 "[ . + . 2]" 1
176 1 18 TYR H 1 18 TYR HB3 2.716 2.173 3.259 3.023 2.076 3.618 0.359 8 0 "[ . 1 . 2]" 1
177 2 18 TYR H 2 18 TYR HB3 2.716 2.173 3.259 3.024 2.076 3.620 0.361 8 0 "[ . 1 . 2]" 1
178 1 5 GLN H 1 7 GLU H 4.475 3.580 5.370 3.966 3.762 4.432 . 0 0 "[ . 1 . 2]" 1
179 2 5 GLN H 2 7 GLU H 4.475 3.580 5.370 3.964 3.765 4.425 . 0 0 "[ . 1 . 2]" 1
180 1 17 ASN H 1 18 TYR H 3.582 2.871 4.298 2.844 2.724 2.930 0.147 16 0 "[ . 1 . 2]" 1
181 2 17 ASN H 2 18 TYR H 3.582 2.871 4.298 2.843 2.720 2.924 0.151 16 0 "[ . 1 . 2]" 1
182 1 18 TYR H 1 19 HIS H 3.495 2.796 4.050 2.738 2.495 2.924 0.301 12 0 "[ . 1 . 2]" 1
183 2 18 TYR H 2 19 HIS H 3.495 2.796 4.050 2.739 2.502 2.926 0.294 12 0 "[ . 1 . 2]" 1
184 2 11 GLU H 2 11 GLU QG 3.511 2.809 3.590 3.285 2.025 4.060 0.784 3 2 "[ + . 1 . - 2]" 1
185 1 11 GLU H 1 11 GLU QG 3.511 2.809 3.590 3.287 2.029 4.056 0.780 3 2 "[ + . 1 . - 2]" 1
186 1 29 LYS H 1 29 LYS QB 2.730 2.566 3.276 2.419 2.201 2.732 0.365 11 0 "[ . 1 . 2]" 1
187 2 29 LYS H 2 29 LYS QB 2.730 2.566 3.276 2.420 2.207 2.730 0.359 11 0 "[ . 1 . 2]" 1
188 2 11 GLU H 2 11 GLU HA 3.140 2.512 3.768 2.865 2.816 2.898 . 0 0 "[ . 1 . 2]" 1
189 1 11 GLU H 1 11 GLU HA 3.140 2.512 3.768 2.865 2.816 2.897 . 0 0 "[ . 1 . 2]" 1
190 2 5 GLN H 2 5 GLN HA 3.299 2.639 3.959 2.816 2.788 2.874 . 0 0 "[ . 1 . 2]" 1
191 1 5 GLN H 1 5 GLN HA 3.299 2.639 3.959 2.816 2.783 2.874 . 0 0 "[ . 1 . 2]" 1
192 2 10 VAL H 2 11 GLU H 3.419 2.829 4.103 2.528 2.420 2.699 0.409 9 0 "[ . 1 . 2]" 1
193 1 10 VAL H 1 11 GLU H 3.419 2.829 4.103 2.529 2.420 2.699 0.409 17 0 "[ . 1 . 2]" 1
194 1 21 GLU H 1 21 GLU HB3 3.143 2.514 3.772 3.121 2.579 3.630 . 0 0 "[ . 1 . 2]" 1
195 2 21 GLU H 2 21 GLU HB3 3.143 2.514 3.772 3.121 2.574 3.630 . 0 0 "[ . 1 . 2]" 1
196 2 20 LEU H 2 20 LEU HA 3.645 2.916 4.374 2.826 2.802 2.862 0.114 3 0 "[ . 1 . 2]" 1
197 1 20 LEU H 1 20 LEU HA 3.645 2.916 4.374 2.827 2.802 2.864 0.114 9 0 "[ . 1 . 2]" 1
198 2 24 VAL H 2 24 VAL QG 2.888 2.310 3.466 2.127 2.014 2.234 0.296 15 0 "[ . 1 . 2]" 1
199 1 24 VAL H 1 24 VAL QG 2.888 2.310 3.466 2.128 2.021 2.234 0.289 15 0 "[ . 1 . 2]" 1
200 2 16 LYS H 2 16 LYS QB 2.921 2.692 3.505 2.244 2.131 2.350 0.561 18 2 "[ . 1 . +-2]" 1
201 1 16 LYS H 1 16 LYS QB 2.921 2.692 3.505 2.243 2.134 2.346 0.558 18 2 "[ . 1 . +-2]" 1
202 1 14 LEU H 1 15 SER H 3.443 2.763 4.132 2.750 2.657 2.942 0.106 2 0 "[ . 1 . 2]" 1
203 2 14 LEU H 2 15 SER H 3.443 2.763 4.132 2.751 2.656 2.938 0.107 2 0 "[ . 1 . 2]" 1
204 2 26 ARG H 2 27 LEU H 3.456 2.765 4.147 2.764 2.620 2.937 0.145 3 0 "[ . 1 . 2]" 1
205 1 26 ARG H 1 27 LEU H 3.456 2.765 4.147 2.766 2.628 2.936 0.137 3 0 "[ . 1 . 2]" 1
206 1 33 GLU H 1 33 GLU HB2 3.165 2.532 3.798 2.933 2.251 3.603 0.281 5 0 "[ . 1 . 2]" 1
207 2 33 GLU H 2 33 GLU HB2 3.165 2.532 3.798 2.932 2.252 3.599 0.280 5 0 "[ . 1 . 2]" 1
208 2 23 GLU H 2 24 VAL H 3.553 2.842 4.264 2.695 2.529 2.830 0.313 17 0 "[ . 1 . 2]" 1
209 1 23 GLU H 1 24 VAL H 3.553 2.842 4.264 2.696 2.536 2.827 0.306 17 0 "[ . 1 . 2]" 1
210 2 7 GLU HA 2 8 ASP H 3.995 3.196 4.794 3.547 3.475 3.575 . 0 0 "[ . 1 . 2]" 1
211 1 7 GLU HA 1 8 ASP H 3.995 3.196 4.794 3.547 3.477 3.575 . 0 0 "[ . 1 . 2]" 1
212 1 8 ASP H 1 8 ASP QB 3.041 2.433 3.649 2.295 2.122 2.470 0.311 4 0 "[ . 1 . 2]" 1
213 2 8 ASP H 2 8 ASP QB 3.041 2.433 3.649 2.295 2.123 2.461 0.310 4 0 "[ . 1 . 2]" 1
214 1 8 ASP H 1 9 LYS H 3.319 2.707 3.983 2.683 2.458 2.837 0.249 17 0 "[ . 1 . 2]" 1
215 2 8 ASP H 2 9 LYS H 3.319 2.707 3.983 2.681 2.462 2.835 0.245 17 0 "[ . 1 . 2]" 1
216 2 25 ALA H 2 25 ALA MB 2.809 2.247 3.371 2.224 2.218 2.234 0.029 5 0 "[ . 1 . 2]" 1
217 1 25 ALA H 1 25 ALA MB 2.809 2.247 3.371 2.224 2.217 2.235 0.030 11 0 "[ . 1 . 2]" 1
218 1 15 SER H 1 15 SER QB 3.270 2.616 3.924 2.396 2.224 2.731 0.392 12 0 "[ . 1 . 2]" 1
219 2 15 SER H 2 15 SER QB 3.270 2.616 3.924 2.397 2.229 2.729 0.387 12 0 "[ . 1 . 2]" 1
220 2 24 VAL H 2 24 VAL HA 3.675 2.940 4.410 2.773 2.757 2.787 0.183 11 0 "[ . 1 . 2]" 1
221 1 24 VAL H 1 24 VAL HA 3.675 2.940 4.410 2.774 2.758 2.789 0.182 11 0 "[ . 1 . 2]" 1
222 2 17 ASN H 2 17 ASN QB 3.451 2.761 4.141 2.243 2.180 2.509 0.581 17 18 "[****-* *********+**2]" 1
223 1 17 ASN H 1 17 ASN QB 3.451 2.761 4.141 2.243 2.180 2.501 0.581 17 17 "[*-**.* *********+**2]" 1
224 2 22 ASN H 2 23 GLU H 3.388 2.710 4.066 2.621 2.428 2.755 0.282 13 0 "[ . 1 . 2]" 1
225 1 22 ASN H 1 23 GLU H 3.388 2.710 4.066 2.621 2.426 2.758 0.284 13 0 "[ . 1 . 2]" 1
226 1 32 GLY H 1 32 GLY HA3 2.875 2.300 3.450 2.576 2.287 2.953 0.013 20 0 "[ . 1 . 2]" 1
227 2 32 GLY H 2 32 GLY HA3 2.875 2.300 3.450 2.576 2.288 2.953 0.012 20 0 "[ . 1 . 2]" 1
228 1 18 TYR H 1 18 TYR HA 3.063 2.450 3.676 2.782 2.733 2.845 . 0 0 "[ . 1 . 2]" 1
229 2 18 TYR H 2 18 TYR HA 3.063 2.450 3.676 2.782 2.733 2.845 . 0 0 "[ . 1 . 2]" 1
230 1 19 HIS H 1 20 LEU H 3.586 2.869 4.303 2.745 2.619 2.825 0.250 1 0 "[ . 1 . 2]" 1
231 2 19 HIS H 2 20 LEU H 3.586 2.869 4.303 2.746 2.623 2.827 0.246 1 0 "[ . 1 . 2]" 1
232 1 25 ALA H 1 29 LYS H 5.541 4.433 6.649 6.350 6.128 6.624 . 0 0 "[ . 1 . 2]" 1
233 2 25 ALA H 2 29 LYS H 5.541 4.433 6.649 6.351 6.124 6.628 . 0 0 "[ . 1 . 2]" 1
234 2 15 SER H 2 16 LYS H 3.378 2.777 4.054 2.684 2.451 2.840 0.326 16 0 "[ . 1 . 2]" 1
235 1 15 SER H 1 16 LYS H 3.378 2.777 4.054 2.683 2.447 2.852 0.330 16 0 "[ . 1 . 2]" 1
236 1 25 ALA H 1 26 ARG H 3.167 2.534 3.800 2.808 2.783 2.841 . 0 0 "[ . 1 . 2]" 1
237 2 25 ALA H 2 26 ARG H 3.167 2.534 3.800 2.809 2.784 2.847 . 0 0 "[ . 1 . 2]" 1
238 1 27 LEU H 1 27 LEU HB2 3.354 2.683 4.025 2.475 2.360 2.551 0.323 18 0 "[ . 1 . 2]" 1
239 2 27 LEU H 2 27 LEU HB2 3.354 2.683 4.025 2.475 2.362 2.552 0.321 18 0 "[ . 1 . 2]" 1
240 2 27 LEU HB2 2 28 LYS H 2.775 2.220 3.330 2.972 2.824 3.084 . 0 0 "[ . 1 . 2]" 1
241 1 27 LEU HB2 1 28 LYS H 2.775 2.220 3.330 2.971 2.822 3.086 . 0 0 "[ . 1 . 2]" 1
242 1 33 GLU H 1 33 GLU HA 3.048 2.438 3.658 2.789 2.256 2.943 0.182 10 0 "[ . 1 . 2]" 1
243 2 33 GLU H 2 33 GLU HA 3.048 2.438 3.658 2.789 2.258 2.944 0.180 10 0 "[ . 1 . 2]" 1
244 2 4 LYS H 2 4 LYS QB . 3.413 3.524 2.330 2.231 2.557 1.182 10 20 [******-**+**********] 1
245 1 4 LYS H 1 4 LYS QB . 3.413 3.524 2.330 2.229 2.557 1.184 20 20 [******-************+] 1
246 1 16 LYS H 1 16 LYS HA 2.941 2.353 3.529 2.840 2.820 2.863 . 0 0 "[ . 1 . 2]" 1
247 2 16 LYS H 2 16 LYS HA 2.941 2.353 3.529 2.840 2.821 2.865 . 0 0 "[ . 1 . 2]" 1
248 1 10 VAL H 1 10 VAL HA 3.565 2.852 4.278 2.803 2.778 2.830 0.074 3 0 "[ . 1 . 2]" 1
249 2 10 VAL H 2 10 VAL HA 3.565 2.852 4.278 2.803 2.780 2.832 0.072 3 0 "[ . 1 . 2]" 1
250 1 30 LEU H 1 32 GLY H 3.917 3.134 4.700 3.757 3.568 4.156 . 0 0 "[ . 1 . 2]" 1
251 2 30 LEU H 2 32 GLY H 3.917 3.134 4.700 3.757 3.570 4.152 . 0 0 "[ . 1 . 2]" 1
252 1 9 LYS HA 1 10 VAL H 4.059 3.247 4.871 3.536 3.513 3.561 . 0 0 "[ . 1 . 2]" 1
253 2 9 LYS HA 2 10 VAL H 4.059 3.247 4.871 3.535 3.514 3.561 . 0 0 "[ . 1 . 2]" 1
254 2 12 GLU H 2 13 LEU H 3.503 2.802 4.090 2.883 2.714 3.002 0.088 9 0 "[ . 1 . 2]" 1
255 1 12 GLU H 1 13 LEU H 3.503 2.802 4.090 2.882 2.712 2.996 0.090 9 0 "[ . 1 . 2]" 1
256 2 32 GLY H 2 32 GLY HA2 3.010 2.408 3.612 2.711 2.331 2.942 0.077 7 0 "[ . 1 . 2]" 1
257 1 32 GLY H 1 32 GLY HA2 3.010 2.408 3.612 2.712 2.328 2.943 0.080 7 0 "[ . 1 . 2]" 1
258 1 17 ASN QB 1 18 TYR H 3.723 2.978 4.468 2.380 2.251 2.543 0.727 12 15 "[* ** *****+**.- ***]" 1
259 2 17 ASN QB 2 18 TYR H 3.723 2.978 4.468 2.381 2.249 2.543 0.729 12 15 "[* ** *****+**.- ***]" 1
260 2 21 GLU H 2 21 GLU QG 2.845 2.276 3.414 3.334 2.152 4.029 0.615 13 4 "[ - 1 *+ .* 2]" 1
261 1 21 GLU H 1 21 GLU QG 2.845 2.276 3.414 3.336 2.143 4.032 0.618 13 4 "[ - 1 *+ .* 2]" 1
262 1 10 VAL H 1 10 VAL HB 2.851 2.281 3.421 2.532 2.382 2.624 . 0 0 "[ . 1 . 2]" 1
263 2 10 VAL H 2 10 VAL HB 2.851 2.281 3.421 2.532 2.379 2.620 . 0 0 "[ . 1 . 2]" 1
264 1 20 LEU H 1 20 LEU HG 3.119 2.495 3.743 2.998 2.170 4.000 0.325 20 0 "[ . 1 . 2]" 1
265 2 20 LEU H 2 20 LEU HG 3.119 2.495 3.743 3.001 2.167 3.997 0.328 20 0 "[ . 1 . 2]" 1
266 1 22 ASN H 1 22 ASN HB3 3.007 2.406 3.608 3.591 3.565 3.614 0.006 12 0 "[ . 1 . 2]" 1
267 2 22 ASN H 2 22 ASN HB3 3.007 2.406 3.608 3.592 3.563 3.617 0.009 12 0 "[ . 1 . 2]" 1
268 2 27 LEU H 2 27 LEU HG 3.065 2.452 3.678 2.229 2.067 2.392 0.385 8 0 "[ . 1 . 2]" 1
269 1 27 LEU H 1 27 LEU HG 3.065 2.452 3.678 2.229 2.068 2.389 0.384 8 0 "[ . 1 . 2]" 1
270 2 4 LYS H 2 5 GLN H 3.424 2.739 4.109 2.674 2.631 2.731 0.108 1 0 "[ . 1 . 2]" 1
271 1 4 LYS H 1 5 GLN H 3.424 2.739 4.109 2.676 2.634 2.728 0.105 2 0 "[ . 1 . 2]" 1
272 2 5 GLN H 2 6 LEU H 2.411 . 2.893 2.663 2.395 2.763 . 0 0 "[ . 1 . 2]" 1
273 1 5 GLN H 1 6 LEU H 2.411 . 2.893 2.665 2.397 2.780 . 0 0 "[ . 1 . 2]" 1
274 1 19 HIS H 1 19 HIS HB2 2.715 2.172 3.258 2.439 2.216 2.599 . 0 0 "[ . 1 . 2]" 1
275 2 19 HIS H 2 19 HIS HB2 2.715 2.172 3.258 2.439 2.209 2.603 . 0 0 "[ . 1 . 2]" 1
276 1 7 GLU H 1 7 GLU QG 3.295 2.636 3.335 3.444 1.963 4.009 0.674 15 16 "[ ****- *******+* **]" 1
277 2 7 GLU H 2 7 GLU QG 3.295 2.636 3.335 3.445 1.961 4.010 0.675 15 16 "[ ****- *******+* **]" 1
278 1 10 VAL H 1 10 VAL QG 2.918 2.334 3.502 2.113 1.974 2.426 0.360 18 0 "[ . 1 . 2]" 1
279 2 10 VAL H 2 10 VAL QG 2.918 2.334 3.502 2.114 1.972 2.427 0.362 18 0 "[ . 1 . 2]" 1
280 2 12 GLU H 2 12 GLU HA 2.978 2.382 3.574 2.801 2.766 2.838 . 0 0 "[ . 1 . 2]" 1
281 1 12 GLU H 1 12 GLU HA 2.978 2.382 3.574 2.801 2.767 2.840 . 0 0 "[ . 1 . 2]" 1
282 2 21 GLU H 2 21 GLU HA 3.376 2.701 4.051 2.798 2.769 2.824 . 0 0 "[ . 1 . 2]" 1
283 1 21 GLU H 1 21 GLU HA 3.376 2.701 4.051 2.798 2.766 2.826 . 0 0 "[ . 1 . 2]" 1
284 1 24 VAL H 1 24 VAL HB 2.809 2.247 3.371 2.539 2.478 2.614 . 0 0 "[ . 1 . 2]" 1
285 2 24 VAL H 2 24 VAL HB 2.809 2.247 3.371 2.539 2.475 2.612 . 0 0 "[ . 1 . 2]" 1
286 2 30 LEU H 2 31 VAL H 3.070 2.456 3.684 2.685 2.372 2.854 0.084 18 0 "[ . 1 . 2]" 1
287 1 30 LEU H 1 31 VAL H 3.070 2.456 3.684 2.687 2.375 2.854 0.081 18 0 "[ . 1 . 2]" 1
288 1 28 LYS H 1 28 LYS HG3 3.490 2.792 4.188 3.573 2.407 4.514 0.385 6 0 "[ . 1 . 2]" 1
289 2 28 LYS H 2 28 LYS HG3 3.490 2.792 4.188 3.570 2.403 4.510 0.389 6 0 "[ . 1 . 2]" 1
290 1 29 LYS H 1 30 LEU H 2.563 2.050 3.076 2.674 2.523 2.790 . 0 0 "[ . 1 . 2]" 1
291 2 29 LYS H 2 30 LEU H 2.563 2.050 3.076 2.676 2.520 2.788 . 0 0 "[ . 1 . 2]" 1
292 1 14 LEU H 2 13 LEU QD 3.066 2.453 3.679 3.024 2.615 3.709 0.030 14 0 "[ . 1 . 2]" 1
293 1 13 LEU QD 2 14 LEU H 3.066 2.453 3.679 3.026 2.623 3.707 0.028 14 0 "[ . 1 . 2]" 1
294 1 12 GLU H 1 12 GLU QB 2.628 2.102 3.154 2.313 2.192 2.633 . 0 0 "[ . 1 . 2]" 1
295 2 12 GLU H 2 12 GLU QB 2.628 2.102 3.154 2.313 2.193 2.630 . 0 0 "[ . 1 . 2]" 1
296 2 23 GLU H 2 23 GLU HA 3.243 2.594 3.892 2.814 2.785 2.853 . 0 0 "[ . 1 . 2]" 1
297 1 23 GLU H 1 23 GLU HA 3.243 2.594 3.892 2.813 2.786 2.850 . 0 0 "[ . 1 . 2]" 1
298 1 5 GLN H 1 5 GLN HB2 2.655 2.124 3.186 2.511 2.346 2.642 . 0 0 "[ . 1 . 2]" 1
299 2 5 GLN H 2 5 GLN HB2 2.655 2.124 3.186 2.511 2.343 2.644 . 0 0 "[ . 1 . 2]" 1
300 2 9 LYS H 2 9 LYS HA 3.105 2.484 3.726 2.815 2.773 2.869 . 0 0 "[ . 1 . 2]" 1
301 1 9 LYS H 1 9 LYS HA 3.105 2.484 3.726 2.815 2.774 2.870 . 0 0 "[ . 1 . 2]" 1
302 2 31 VAL H 2 31 VAL QG 2.798 2.238 3.358 2.066 1.881 2.250 0.357 18 0 "[ . 1 . 2]" 1
303 1 31 VAL H 1 31 VAL QG 2.798 2.238 3.358 2.067 1.876 2.258 0.362 18 0 "[ . 1 . 2]" 1
304 1 21 GLU H 1 22 ASN H 3.550 2.840 4.260 2.710 2.570 2.840 0.270 9 0 "[ . 1 . 2]" 1
305 2 21 GLU H 2 22 ASN H 3.550 2.840 4.260 2.710 2.574 2.840 0.266 9 0 "[ . 1 . 2]" 1
306 1 17 ASN H 1 17 ASN HA 3.587 2.870 4.304 2.771 2.753 2.793 0.117 3 0 "[ . 1 . 2]" 1
307 2 17 ASN H 2 17 ASN HA 3.587 2.870 4.304 2.772 2.754 2.796 0.116 3 0 "[ . 1 . 2]" 1
308 1 26 ARG H 1 26 ARG HA 3.183 2.546 3.820 2.801 2.755 2.848 . 0 0 "[ . 1 . 2]" 1
309 2 26 ARG H 2 26 ARG HA 3.183 2.546 3.820 2.802 2.752 2.849 . 0 0 "[ . 1 . 2]" 1
310 2 23 GLU H 2 23 GLU QB 2.746 2.197 3.295 2.368 2.134 2.554 0.063 11 0 "[ . 1 . 2]" 1
311 1 23 GLU H 1 23 GLU QB 2.746 2.197 3.295 2.368 2.134 2.561 0.063 11 0 "[ . 1 . 2]" 1
312 2 30 LEU H 2 30 LEU HA 3.160 2.528 3.792 2.860 2.806 2.919 . 0 0 "[ . 1 . 2]" 1
313 1 30 LEU H 1 30 LEU HA 3.160 2.528 3.792 2.860 2.807 2.921 . 0 0 "[ . 1 . 2]" 1
314 2 15 SER H 2 15 SER HA 2.805 2.244 3.366 2.806 2.766 2.855 . 0 0 "[ . 1 . 2]" 1
315 1 15 SER H 1 15 SER HA 2.805 2.244 3.366 2.807 2.766 2.856 . 0 0 "[ . 1 . 2]" 1
316 2 25 ALA H 2 25 ALA HA 3.194 2.555 3.833 2.786 2.767 2.801 . 0 0 "[ . 1 . 2]" 1
317 1 25 ALA H 1 25 ALA HA 3.194 2.555 3.833 2.787 2.770 2.800 . 0 0 "[ . 1 . 2]" 1
318 2 19 HIS H 2 19 HIS HA 3.129 2.503 3.755 2.810 2.780 2.836 . 0 0 "[ . 1 . 2]" 1
319 1 19 HIS H 1 19 HIS HA 3.129 2.503 3.755 2.811 2.777 2.835 . 0 0 "[ . 1 . 2]" 1
320 2 28 LYS H 2 28 LYS HA 3.557 2.846 4.268 2.830 2.813 2.863 0.033 10 0 "[ . 1 . 2]" 1
321 1 28 LYS H 1 28 LYS HA 3.557 2.846 4.268 2.830 2.812 2.860 0.034 10 0 "[ . 1 . 2]" 1
322 2 13 LEU H 2 13 LEU HA 3.179 2.543 3.815 2.744 2.686 2.788 . 0 0 "[ . 1 . 2]" 1
323 1 13 LEU H 1 13 LEU HA 3.179 2.543 3.815 2.744 2.686 2.789 . 0 0 "[ . 1 . 2]" 1
324 2 27 LEU H 2 27 LEU HB3 3.043 2.434 3.652 3.580 3.551 3.599 . 0 0 "[ . 1 . 2]" 1
325 1 27 LEU H 1 27 LEU HB3 3.043 2.434 3.652 3.580 3.550 3.598 . 0 0 "[ . 1 . 2]" 1
326 2 21 GLU H 2 21 GLU HB2 2.845 2.276 3.414 2.309 2.036 2.611 0.240 1 0 "[ . 1 . 2]" 1
327 1 21 GLU H 1 21 GLU HB2 2.845 2.276 3.414 2.309 2.038 2.612 0.238 1 0 "[ . 1 . 2]" 1
328 2 8 ASP H 2 8 ASP HA 3.387 2.710 4.064 2.815 2.778 2.861 . 0 0 "[ . 1 . 2]" 1
329 1 8 ASP H 1 8 ASP HA 3.387 2.710 4.064 2.815 2.779 2.862 . 0 0 "[ . 1 . 2]" 1
330 2 1 GLY H1 2 1 GLY HA2 3.162 2.530 3.794 2.518 2.395 2.964 0.135 9 0 "[ . 1 . 2]" 1
331 1 1 GLY H1 1 1 GLY HA2 3.162 2.530 3.794 2.519 2.398 2.966 0.132 9 0 "[ . 1 . 2]" 1
332 1 13 LEU H 1 13 LEU QB 3.799 3.039 4.559 2.488 2.440 2.547 0.599 6 18 "[*****+***1** *****-*]" 1
333 2 13 LEU H 2 13 LEU QB 3.799 3.039 4.559 2.487 2.433 2.545 0.606 6 18 "[*****+***1** *****-*]" 1
334 1 26 ARG H 1 26 ARG QG 3.101 2.481 3.721 3.119 2.022 3.973 0.459 3 0 "[ . 1 . 2]" 1
335 2 26 ARG H 2 26 ARG QG 3.101 2.481 3.721 3.120 2.027 3.974 0.454 3 0 "[ . 1 . 2]" 1
336 2 22 ASN H 2 22 ASN HA 3.113 2.490 3.736 2.839 2.805 2.879 . 0 0 "[ . 1 . 2]" 1
337 1 22 ASN H 1 22 ASN HA 3.113 2.490 3.736 2.839 2.806 2.879 . 0 0 "[ . 1 . 2]" 1
338 2 15 SER H 2 17 ASN H 4.799 3.839 5.759 4.114 4.056 4.174 . 0 0 "[ . 1 . 2]" 1
339 1 15 SER H 1 17 ASN H 4.799 3.839 5.759 4.114 4.057 4.173 . 0 0 "[ . 1 . 2]" 1
340 2 6 LEU H 2 6 LEU HA 3.141 2.513 3.769 2.843 2.726 2.867 . 0 0 "[ . 1 . 2]" 1
341 1 6 LEU H 1 6 LEU HA 3.141 2.513 3.769 2.844 2.729 2.868 . 0 0 "[ . 1 . 2]" 1
342 1 11 GLU H 1 12 GLU H 3.410 2.728 4.092 2.679 2.600 2.766 0.128 20 0 "[ . 1 . 2]" 1
343 2 11 GLU H 2 12 GLU H 3.410 2.728 4.092 2.679 2.598 2.763 0.130 20 0 "[ . 1 . 2]" 1
344 1 13 LEU H 1 13 LEU HG 3.491 2.793 4.189 2.145 2.061 2.264 0.732 10 20 [********-+**********] 1
345 2 13 LEU H 2 13 LEU HG 3.491 2.793 4.189 2.144 2.065 2.266 0.728 10 20 [*****-***+**********] 1
346 1 16 LYS H 1 16 LYS QG 4.226 3.381 5.071 3.908 2.381 4.056 1.000 15 1 "[ . 1 + 2]" 1
347 2 16 LYS H 2 16 LYS QG 4.226 3.381 5.071 3.908 2.387 4.057 0.994 15 1 "[ . 1 + 2]" 1
348 2 29 LYS H 2 29 LYS HA 3.260 2.608 3.912 2.810 2.766 2.882 . 0 0 "[ . 1 . 2]" 1
349 1 29 LYS H 1 29 LYS HA 3.260 2.608 3.912 2.810 2.762 2.880 . 0 0 "[ . 1 . 2]" 1
350 1 31 VAL HA 1 31 VAL QG 3.941 3.153 4.403 2.210 2.131 2.394 1.022 2 20 [*+***************-**] 1
351 2 31 VAL HA 2 31 VAL QG 3.941 3.153 4.403 2.210 2.132 2.402 1.021 3 20 [**+**************-**] 1
352 1 13 LEU QB 2 13 LEU HG . 4.012 4.982 4.803 4.276 5.797 0.815 14 2 "[ . 1 +. - 2]" 1
353 1 13 LEU HG 2 13 LEU QB . 4.012 4.982 4.806 4.291 5.800 0.818 14 2 "[ . 1 +. - 2]" 1
354 1 31 VAL HA 1 32 GLY H 5.077 4.062 6.092 3.467 3.092 3.530 0.970 12 20 [***********+*-******] 1
355 2 31 VAL HA 2 32 GLY H 5.077 4.062 6.092 3.467 3.089 3.530 0.973 12 20 [***********+***-****] 1
356 1 4 LYS HA 1 4 LYS QD 4.076 3.261 4.891 3.337 1.905 4.511 1.356 5 7 "[* + - 1* * . * *]" 1
357 2 4 LYS HA 2 4 LYS QD 4.076 3.261 4.891 3.338 1.909 4.513 1.352 5 7 "[* + - 1* * . * *]" 1
358 1 26 ARG HA 1 26 ARG QG 3.756 3.005 4.507 2.600 2.426 3.045 0.579 5 9 "[** *+ - * ** . *2]" 1
359 2 26 ARG HA 2 26 ARG QG 3.756 3.005 4.507 2.600 2.428 3.041 0.577 5 9 "[** *+ - * ** . *2]" 1
360 1 17 ASN QB 2 17 ASN HA 4.353 3.528 5.224 3.864 3.357 4.649 0.171 18 0 "[ . 1 . 2]" 1
361 1 17 ASN HA 2 17 ASN QB 4.353 3.528 5.224 3.856 3.393 4.657 0.135 18 0 "[ . 1 . 2]" 1
362 1 6 LEU QB 2 6 LEU QD 4.268 3.414 5.122 2.306 1.996 2.764 1.418 7 20 [******+*-***********] 1
363 1 6 LEU QD 2 6 LEU QB 4.268 3.414 5.122 2.310 2.021 2.740 1.393 7 20 [******+*-***********] 1
364 1 24 VAL QG 2 24 VAL HA 3.667 2.934 4.400 2.938 2.773 3.224 0.161 13 0 "[ . 1 . 2]" 1
365 1 24 VAL HA 2 24 VAL QG 3.667 2.934 4.400 2.933 2.758 3.246 0.176 13 0 "[ . 1 . 2]" 1
366 1 27 LEU HB3 2 27 LEU QD 4.211 3.378 5.053 2.817 2.755 2.956 0.623 19 19 "[ **-**************+*]" 1
367 1 27 LEU QD 2 27 LEU HB3 4.211 3.378 5.053 2.820 2.769 2.957 0.609 11 19 "[ ******-**+*********]" 1
368 1 18 TYR HB3 1 18 TYR QE 5.315 4.252 6.378 4.430 4.344 4.513 . 0 0 "[ . 1 . 2]" 1
369 2 18 TYR HB3 2 18 TYR QE 5.315 4.252 6.378 4.429 4.347 4.515 . 0 0 "[ . 1 . 2]" 1
370 1 13 LEU QD 2 14 LEU HA 3.554 2.843 4.265 2.762 2.205 3.261 0.638 15 2 "[ . 1 +- 2]" 1
371 1 14 LEU HA 2 13 LEU QD 3.554 2.843 4.265 2.758 2.200 3.237 0.643 15 2 "[ . 1 +- 2]" 1
372 1 27 LEU HB2 2 24 VAL HA 5.113 4.090 6.136 4.100 4.041 4.159 0.049 5 0 "[ . 1 . 2]" 1
373 1 24 VAL HA 2 27 LEU HB2 5.113 4.090 6.136 4.108 4.059 4.184 0.031 5 0 "[ . 1 . 2]" 1
374 1 24 VAL HA 1 27 LEU HB3 4.165 3.332 4.998 4.776 4.621 5.006 0.008 1 0 "[ . 1 . 2]" 1
375 2 24 VAL HA 2 27 LEU HB3 4.165 3.332 4.998 4.775 4.619 5.003 0.005 1 0 "[ . 1 . 2]" 1
376 1 27 LEU QD 2 27 LEU HB2 4.932 3.946 5.918 2.111 2.049 2.274 1.897 17 20 [-***************+***] 1
377 1 27 LEU HB2 2 27 LEU QD 4.932 3.946 5.918 2.110 2.040 2.286 1.906 8 20 [-******+************] 1
378 1 27 LEU HG 2 27 LEU HB3 4.950 3.960 5.940 4.566 4.547 4.597 . 0 0 "[ . 1 . 2]" 1
379 1 27 LEU HB3 2 27 LEU HG 4.950 3.960 5.940 4.562 4.532 4.602 . 0 0 "[ . 1 . 2]" 1
380 1 13 LEU HA 2 13 LEU QB 4.626 3.701 5.551 4.754 4.130 5.579 0.028 14 0 "[ . 1 . 2]" 1
381 1 13 LEU QB 2 13 LEU HA 4.626 3.701 5.551 4.756 4.134 5.580 0.029 14 0 "[ . 1 . 2]" 1
382 2 27 LEU HA 2 27 LEU QD 3.230 2.584 3.876 2.049 2.022 2.092 0.562 4 19 "[*-*+*** ************]" 1
383 1 27 LEU HA 1 27 LEU QD 3.230 2.584 3.876 2.050 2.022 2.092 0.562 4 19 "[*-*+*** ************]" 1
384 1 3 MET HA 2 3 MET QB 4.541 3.633 5.449 5.024 2.491 8.446 2.997 7 5 "[ -*. + ** . 2]" 1
385 1 3 MET QB 2 3 MET HA 4.541 3.633 5.449 5.028 2.508 8.451 3.002 7 5 "[ -*. + ** . 2]" 1
386 2 5 GLN HB2 2 6 LEU HA 4.477 3.582 5.372 5.193 4.178 5.657 0.285 8 0 "[ . 1 . 2]" 1
387 1 5 GLN HB2 1 6 LEU HA 4.477 3.582 5.372 5.193 4.174 5.655 0.283 8 0 "[ . 1 . 2]" 1
388 1 17 ASN QB 2 17 ASN QB 4.453 3.562 5.344 3.400 2.385 5.522 1.177 18 11 "[*- ** *** **.* + 2]" 1
389 1 22 ASN HA 1 25 ALA MB 4.000 3.200 4.800 2.892 2.471 3.125 0.729 15 2 "[ - . 1 + 2]" 1
390 2 22 ASN HA 2 25 ALA MB 4.000 3.200 4.800 2.892 2.468 3.125 0.732 15 1 "[ . 1 + 2]" 1
391 2 5 GLN HA 2 5 GLN HB3 3.673 2.938 4.408 2.843 2.427 3.027 0.511 14 1 "[ . 1 +. 2]" 1
392 1 5 GLN HA 1 5 GLN HB3 3.673 2.938 4.408 2.843 2.426 3.027 0.512 14 1 "[ . 1 +. 2]" 1
393 1 6 LEU QB 2 6 LEU QB 3.699 2.959 4.439 2.223 1.734 2.952 1.225 1 18 "[+***** **1***-******]" 1
394 1 2 SER HA 1 6 LEU H 5.780 4.624 6.936 5.076 4.445 5.553 0.179 4 0 "[ . 1 . 2]" 1
395 2 2 SER HA 2 6 LEU H 5.780 4.624 6.936 5.075 4.449 5.551 0.175 4 0 "[ . 1 . 2]" 1
396 1 28 LYS HA 2 27 LEU QD 3.658 2.926 4.390 2.533 2.190 2.660 0.736 1 4 "[+ ** 1 . -]" 1
397 1 27 LEU QD 2 28 LYS HA 3.658 2.926 4.390 2.535 2.169 2.698 0.757 1 4 "[+ ** 1 . - 2]" 1
398 2 31 VAL QG 2 32 GLY HA3 3.941 3.153 4.729 3.786 3.107 4.537 0.046 14 0 "[ . 1 . 2]" 1
399 1 31 VAL QG 1 32 GLY HA3 3.941 3.153 4.729 3.785 3.106 4.541 0.047 14 0 "[ . 1 . 2]" 1
400 1 17 ASN HA 1 19 HIS H 4.557 3.646 5.468 4.425 4.142 4.683 . 0 0 "[ . 1 . 2]" 1
401 2 17 ASN HA 2 19 HIS H 4.557 3.646 5.468 4.426 4.143 4.690 . 0 0 "[ . 1 . 2]" 1
402 2 2 SER HA 2 6 LEU HG 4.588 3.670 5.506 5.472 4.282 7.779 2.273 1 3 "[+ . * - . 2]" 1
403 1 2 SER HA 1 6 LEU HG 4.588 3.670 5.506 5.471 4.277 7.784 2.278 1 3 "[+ . * - . 2]" 1
404 2 27 LEU HB2 2 27 LEU QD 3.844 3.075 4.613 2.236 2.206 2.267 0.869 7 20 [**-***+*************] 1
405 1 27 LEU HB2 1 27 LEU QD 3.844 3.075 4.613 2.236 2.203 2.268 0.872 7 20 [**-***+*************] 1
406 1 20 LEU HG 2 20 LEU QB 4.038 3.230 4.846 3.747 2.996 4.229 0.234 2 0 "[ . 1 . 2]" 1
407 1 20 LEU QB 2 20 LEU HG 4.038 3.230 4.846 3.742 2.958 4.229 0.272 2 0 "[ . 1 . 2]" 1
408 1 30 LEU QB 1 31 VAL HA 4.249 3.399 5.099 3.840 3.715 3.958 . 0 0 "[ . 1 . 2]" 1
409 2 30 LEU QB 2 31 VAL HA 4.249 3.399 5.099 3.840 3.724 3.958 . 0 0 "[ . 1 . 2]" 1
410 1 27 LEU HB3 2 27 LEU HA 4.896 3.917 5.875 4.136 4.045 4.288 . 0 0 "[ . 1 . 2]" 1
411 1 27 LEU HA 2 27 LEU HB3 4.896 3.917 5.875 4.133 4.032 4.296 . 0 0 "[ . 1 . 2]" 1
412 1 30 LEU QB 2 31 VAL HA 5.014 4.011 6.017 4.491 3.255 5.176 0.756 3 1 "[ + . 1 . 2]" 1
413 1 31 VAL HA 2 30 LEU QB 5.014 4.011 6.017 4.485 3.257 5.170 0.754 3 1 "[ + . 1 . 2]" 1
414 2 24 VAL HA 2 25 ALA HA 4.833 3.866 5.800 4.827 4.805 4.853 . 0 0 "[ . 1 . 2]" 1
415 1 24 VAL HA 1 25 ALA HA 4.833 3.866 5.800 4.827 4.805 4.853 . 0 0 "[ . 1 . 2]" 1
416 2 27 LEU HA 2 30 LEU QD 4.002 3.202 4.802 2.383 2.021 3.466 1.181 13 16 "[** *****1**+*-** **]" 1
417 1 27 LEU HA 1 30 LEU QD 4.002 3.202 4.802 2.382 2.011 3.459 1.191 13 16 "[** *****1**+*-** **]" 1
418 1 9 LYS HA 1 9 LYS HG3 3.952 3.162 4.742 3.508 2.537 3.952 0.625 19 1 "[ . 1 . +2]" 1
419 2 9 LYS HA 2 9 LYS HG3 3.952 3.162 4.742 3.508 2.536 3.954 0.626 19 1 "[ . 1 . +2]" 1
420 1 24 VAL HA 1 26 ARG QB 5.687 4.550 6.824 5.190 4.781 5.537 . 0 0 "[ . 1 . 2]" 1
421 2 24 VAL HA 2 26 ARG QB 5.687 4.550 6.824 5.189 4.785 5.540 . 0 0 "[ . 1 . 2]" 1
422 1 16 LYS QB 1 16 LYS QD 4.086 3.269 4.903 2.235 2.105 2.593 1.164 9 20 [********+*****-*****] 1
423 2 16 LYS QB 2 16 LYS QD 4.086 3.269 4.903 2.235 2.107 2.588 1.162 9 20 [********+*****-*****] 1
424 1 22 ASN HB2 1 23 GLU HA 4.149 3.319 4.979 4.438 4.224 4.641 . 0 0 "[ . 1 . 2]" 1
425 2 22 ASN HB2 2 23 GLU HA 4.149 3.319 4.979 4.440 4.220 4.638 . 0 0 "[ . 1 . 2]" 1
426 1 6 LEU HG 2 6 LEU QB 4.126 3.301 4.951 4.091 1.781 4.554 1.520 10 2 "[ . - + . 2]" 1
427 1 6 LEU QB 2 6 LEU HG 4.126 3.301 4.951 4.089 1.778 4.565 1.523 10 2 "[ . - + . 2]" 1
428 1 31 VAL QG 1 32 GLY HA2 4.100 3.280 4.920 3.726 3.110 4.621 0.170 9 0 "[ . 1 . 2]" 1
429 2 31 VAL QG 2 32 GLY HA2 4.100 3.280 4.920 3.727 3.115 4.621 0.165 9 0 "[ . 1 . 2]" 1
430 1 6 LEU HA 2 6 LEU QB 4.760 3.808 5.712 4.420 3.914 4.853 . 0 0 "[ . 1 . 2]" 1
431 1 6 LEU QB 2 6 LEU HA 4.760 3.808 5.712 4.424 3.927 4.848 . 0 0 "[ . 1 . 2]" 1
432 1 7 GLU HA 1 7 GLU HB2 3.603 2.882 4.324 2.583 2.388 3.018 0.494 11 0 "[ . 1 . 2]" 1
433 2 7 GLU HA 2 7 GLU HB2 3.603 2.882 4.324 2.582 2.391 3.016 0.491 11 0 "[ . 1 . 2]" 1
434 1 17 ASN HA 1 20 LEU HG 3.801 3.041 4.561 4.190 3.342 5.409 0.848 12 2 "[ . - 1 + . 2]" 1
435 2 17 ASN HA 2 20 LEU HG 3.801 3.041 4.561 4.192 3.345 5.407 0.846 12 2 "[ . - 1 + . 2]" 1
436 1 25 ALA HA 1 28 LYS HB3 4.411 3.529 5.293 3.791 2.721 4.427 0.808 1 4 "[+ -* 1 . *]" 1
437 2 25 ALA HA 2 28 LYS HB3 4.411 3.529 5.293 3.791 2.716 4.424 0.813 1 4 "[+ -* 1 . *]" 1
438 2 19 HIS HB2 2 19 HIS HE2 5.808 4.646 6.970 5.029 4.792 5.211 . 0 0 "[ . 1 . 2]" 1
439 1 19 HIS HB2 1 19 HIS HE2 5.808 4.646 6.970 5.030 4.790 5.210 . 0 0 "[ . 1 . 2]" 1
440 1 28 LYS HA 1 29 LYS HA 4.320 3.456 5.184 4.769 4.583 4.854 . 0 0 "[ . 1 . 2]" 1
441 2 28 LYS HA 2 29 LYS HA 4.320 3.456 5.184 4.770 4.583 4.851 . 0 0 "[ . 1 . 2]" 1
442 2 22 ASN HB3 2 23 GLU HA 4.458 3.566 5.350 4.287 4.098 4.433 . 0 0 "[ . 1 . 2]" 1
443 1 22 ASN HB3 1 23 GLU HA 4.458 3.566 5.350 4.286 4.096 4.434 . 0 0 "[ . 1 . 2]" 1
444 2 26 ARG QB 2 27 LEU HA 4.619 3.695 5.412 3.964 3.730 4.291 . 0 0 "[ . 1 . 2]" 1
445 1 26 ARG QB 1 27 LEU HA 4.619 3.695 5.412 3.965 3.732 4.287 . 0 0 "[ . 1 . 2]" 1
446 1 23 GLU HA 1 26 ARG QB 4.255 3.404 5.106 2.683 2.100 3.401 1.304 18 13 "[** *. * *** *** *+-2]" 1
447 2 23 GLU HA 2 26 ARG QB 4.255 3.404 5.106 2.684 2.104 3.403 1.300 18 13 "[** *. * *** *** *+-2]" 1
448 2 24 VAL QG 2 28 LYS HG3 4.020 3.216 4.824 3.562 2.514 5.316 0.702 3 2 "[ + . - 1 . 2]" 1
449 1 24 VAL QG 1 28 LYS HG3 4.020 3.216 4.824 3.561 2.503 5.317 0.713 3 2 "[ + . - 1 . 2]" 1
450 2 7 GLU HA 2 10 VAL QG 3.496 2.797 4.195 2.507 1.837 3.325 0.960 13 6 "[ -. * 1 +*.* *]" 1
451 1 7 GLU HA 1 10 VAL QG 3.496 2.797 4.195 2.507 1.838 3.325 0.959 13 6 "[ -. * 1 +*.* *]" 1
452 2 13 LEU HA 2 16 LYS QG 4.813 3.850 5.776 4.264 2.710 5.261 1.140 15 1 "[ . 1 + 2]" 1
453 1 13 LEU HA 1 16 LYS QG 4.813 3.850 5.776 4.265 2.712 5.262 1.138 15 1 "[ . 1 + 2]" 1
454 1 14 LEU QB 1 15 SER HA 4.519 3.615 5.423 4.143 3.608 4.292 0.007 12 0 "[ . 1 . 2]" 1
455 2 14 LEU QB 2 15 SER HA 4.519 3.615 5.423 4.141 3.608 4.293 0.007 12 0 "[ . 1 . 2]" 1
456 1 28 LYS HB3 1 29 LYS HA 4.367 3.494 5.240 4.206 3.859 4.451 . 0 0 "[ . 1 . 2]" 1
457 2 28 LYS HB3 2 29 LYS HA 4.367 3.494 5.240 4.207 3.859 4.449 . 0 0 "[ . 1 . 2]" 1
458 1 26 ARG QB 1 27 LEU HG 5.086 4.069 6.103 3.106 2.881 3.436 1.188 8 20 [*******+**-*********] 1
459 2 26 ARG QB 2 27 LEU HG 5.086 4.069 6.103 3.106 2.877 3.437 1.192 8 20 [*******+**-*********] 1
460 1 17 ASN HA 1 17 ASN HD22 4.608 3.686 5.530 4.168 3.882 4.783 . 0 0 "[ . 1 . 2]" 1
461 2 17 ASN HA 2 17 ASN HD22 4.608 3.686 5.530 4.170 3.881 4.787 . 0 0 "[ . 1 . 2]" 1
462 2 17 ASN QB 2 17 ASN HD22 4.112 3.470 4.934 3.294 3.213 3.495 0.257 11 0 "[ . 1 . 2]" 1
463 1 17 ASN QB 1 17 ASN HD22 4.112 3.470 4.934 3.293 3.212 3.493 0.258 11 0 "[ . 1 . 2]" 1
464 1 5 GLN HE22 1 5 GLN HG2 4.330 3.464 5.196 3.829 3.471 4.068 . 0 0 "[ . 1 . 2]" 1
465 2 5 GLN HE22 2 5 GLN HG2 4.330 3.464 5.196 3.828 3.474 4.068 . 0 0 "[ . 1 . 2]" 1
466 2 22 ASN HA 2 22 ASN QD 5.104 4.217 6.125 3.013 1.723 4.072 2.494 7 11 "[*** . +* 1**- * **2]" 1
467 1 22 ASN HA 1 22 ASN QD 5.104 4.217 6.125 3.013 1.728 4.074 2.489 7 11 "[*** . +* 1**- * **2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 108
_Distance_constraint_stats_list.Viol_count 186
_Distance_constraint_stats_list.Viol_total 3939.857
_Distance_constraint_stats_list.Viol_max 4.108
_Distance_constraint_stats_list.Viol_rms 0.4925
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0912
_Distance_constraint_stats_list.Viol_average_violations_only 1.0591
_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 56.423 3.820 19 20 [*************-****+*]
1 2 SER 0.179 0.060 1 0 "[ . 1 . 2]"
1 3 MET 0.011 0.011 18 0 "[ . 1 . 2]"
1 4 LYS 0.120 0.104 7 0 "[ . 1 . 2]"
1 5 GLN 56.525 3.820 19 20 [*************-****+*]
1 6 LEU 0.179 0.060 1 0 "[ . 1 . 2]"
1 7 GLU 0.080 0.044 10 0 "[ . 1 . 2]"
1 8 ASP 0.120 0.104 7 0 "[ . 1 . 2]"
1 9 LYS 0.103 0.034 3 0 "[ . 1 . 2]"
1 10 VAL 0.420 0.112 20 0 "[ . 1 . 2]"
1 11 GLU 0.071 0.044 10 0 "[ . 1 . 2]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LEU 0.420 0.112 20 0 "[ . 1 . 2]"
1 15 SER 0.149 0.069 13 0 "[ . 1 . 2]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASN 0.004 0.004 12 0 "[ . 1 . 2]"
1 18 TYR 7.483 1.447 15 5 "[ .* * - + * 2]"
1 19 HIS 0.147 0.069 13 0 "[ . 1 . 2]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLU 0.041 0.021 13 0 "[ . 1 . 2]"
1 22 ASN 7.483 1.447 15 5 "[ .* * - + * 2]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 5.188 0.517 7 1 "[ . + 1 . 2]"
1 26 ARG 0.216 0.075 14 0 "[ . 1 . 2]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 5.151 0.517 7 1 "[ . + 1 . 2]"
1 30 LEU 0.216 0.075 14 0 "[ . 1 . 2]"
1 31 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 1 GLY 117.759 4.108 19 20 [*************-****+*]
2 2 SER 0.169 0.060 1 0 "[ . 1 . 2]"
2 3 MET 0.017 0.017 18 0 "[ . 1 . 2]"
2 4 LYS 0.123 0.106 7 0 "[ . 1 . 2]"
2 5 GLN 117.857 4.108 19 20 [*************-****+*]
2 6 LEU 0.169 0.060 1 0 "[ . 1 . 2]"
2 7 GLU 0.101 0.052 10 0 "[ . 1 . 2]"
2 8 ASP 0.123 0.106 7 0 "[ . 1 . 2]"
2 9 LYS 0.097 0.036 3 0 "[ . 1 . 2]"
2 10 VAL 0.448 0.112 20 0 "[ . 1 . 2]"
2 11 GLU 0.083 0.052 10 0 "[ . 1 . 2]"
2 12 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 LEU 0.448 0.112 20 0 "[ . 1 . 2]"
2 15 SER 0.137 0.062 13 0 "[ . 1 . 2]"
2 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 17 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
2 18 TYR 7.529 1.447 15 5 "[ .* * - + * 2]"
2 19 HIS 0.137 0.062 13 0 "[ . 1 . 2]"
2 20 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 21 GLU 0.040 0.021 13 0 "[ . 1 . 2]"
2 22 ASN 7.529 1.447 15 5 "[ .* * - + * 2]"
2 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 24 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 25 ALA 0.040 0.021 13 0 "[ . 1 . 2]"
2 26 ARG 0.226 0.068 14 0 "[ . 1 . 2]"
2 27 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 29 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 30 LEU 0.226 0.068 14 0 "[ . 1 . 2]"
2 31 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 27 LEU O 1 31 VAL H 2.000 . 2.500 1.940 1.801 2.336 . 0 0 "[ . 1 . 2]" 2
2 1 26 ARG O 1 30 LEU H 2.000 . 2.500 2.344 2.060 2.575 0.075 14 0 "[ . 1 . 2]" 2
3 1 25 ALA O 1 29 LYS H . 2.500 2.500 2.242 1.983 2.461 0.517 7 1 "[ . + 1 . 2]" 2
4 1 24 VAL O 1 28 LYS H 2.000 . 2.500 2.134 2.040 2.240 . 0 0 "[ . 1 . 2]" 2
5 1 23 GLU O 1 27 LEU H 2.000 . 2.500 1.957 1.816 2.097 . 0 0 "[ . 1 . 2]" 2
6 1 22 ASN O 1 26 ARG H 2.000 . 2.500 2.079 1.836 2.271 . 0 0 "[ . 1 . 2]" 2
7 1 21 GLU O 1 25 ALA H 2.000 . 2.500 2.247 1.985 2.521 0.021 13 0 "[ . 1 . 2]" 2
8 1 20 LEU O 1 24 VAL H 2.000 . 2.500 1.846 1.709 2.015 . 0 0 "[ . 1 . 2]" 2
9 1 19 HIS O 1 23 GLU H 2.000 . 2.500 2.107 1.858 2.449 . 0 0 "[ . 1 . 2]" 2
10 1 18 TYR O 1 22 ASN H 2.000 . 2.500 2.218 2.014 2.510 0.010 9 0 "[ . 1 . 2]" 2
11 1 17 ASN O 1 21 GLU H 2.000 . 2.500 1.988 1.728 2.504 0.004 12 0 "[ . 1 . 2]" 2
12 1 16 LYS O 1 20 LEU H 2.000 . 2.500 2.057 1.792 2.451 . 0 0 "[ . 1 . 2]" 2
13 1 15 SER O 1 19 HIS H 2.000 . 2.500 2.347 2.084 2.569 0.069 13 0 "[ . 1 . 2]" 2
14 1 14 LEU O 1 18 TYR H 2.000 . 2.500 1.938 1.820 2.082 . 0 0 "[ . 1 . 2]" 2
15 1 13 LEU O 1 17 ASN H 2.000 . 2.500 1.686 1.606 1.798 . 0 0 "[ . 1 . 2]" 2
16 1 12 GLU O 1 16 LYS H 2.000 . 2.500 2.027 1.826 2.391 . 0 0 "[ . 1 . 2]" 2
17 1 11 GLU O 1 15 SER H 2.000 . 2.500 2.062 1.814 2.501 0.001 8 0 "[ . 1 . 2]" 2
18 1 10 VAL O 1 14 LEU H 2.000 . 2.500 2.402 2.156 2.612 0.112 20 0 "[ . 1 . 2]" 2
19 1 9 LYS O 1 13 LEU H 2.000 . 2.500 2.011 1.885 2.239 . 0 0 "[ . 1 . 2]" 2
20 1 8 ASP O 1 12 GLU H 2.000 . 2.500 1.805 1.658 1.926 . 0 0 "[ . 1 . 2]" 2
21 1 7 GLU O 1 11 GLU H 2.000 . 2.500 2.195 1.843 2.544 0.044 10 0 "[ . 1 . 2]" 2
22 1 6 LEU O 1 10 VAL H 2.000 . 2.500 1.949 1.707 2.170 . 0 0 "[ . 1 . 2]" 2
23 1 5 GLN O 1 9 LYS H 2.000 . 2.500 2.311 1.831 2.534 0.034 3 0 "[ . 1 . 2]" 2
24 1 4 LYS O 1 8 ASP H 2.000 . 2.500 2.120 1.845 2.604 0.104 7 0 "[ . 1 . 2]" 2
25 1 3 MET O 1 7 GLU H 2.000 . 2.500 2.056 1.862 2.511 0.011 18 0 "[ . 1 . 2]" 2
26 1 2 SER O 1 6 LEU H 2.000 . 2.500 2.195 1.799 2.560 0.060 1 0 "[ . 1 . 2]" 2
27 2 27 LEU O 2 31 VAL H 2.000 . 2.500 1.939 1.802 2.331 . 0 0 "[ . 1 . 2]" 2
28 2 26 ARG O 2 30 LEU H 2.000 . 2.500 2.345 2.063 2.568 0.068 14 0 "[ . 1 . 2]" 2
29 2 25 ALA O 2 29 LYS H 2.000 . 2.500 2.244 1.977 2.465 . 0 0 "[ . 1 . 2]" 2
30 2 24 VAL O 2 28 LYS H 2.000 . 2.500 2.133 2.041 2.235 . 0 0 "[ . 1 . 2]" 2
31 2 23 GLU O 2 27 LEU H 2.000 . 2.500 1.958 1.817 2.104 . 0 0 "[ . 1 . 2]" 2
32 2 22 ASN O 2 26 ARG H 2.000 . 2.500 2.082 1.840 2.281 . 0 0 "[ . 1 . 2]" 2
33 2 21 GLU O 2 25 ALA H 2.000 . 2.500 2.245 1.986 2.521 0.021 13 0 "[ . 1 . 2]" 2
34 2 20 LEU O 2 24 VAL H 2.000 . 2.500 1.846 1.707 2.013 . 0 0 "[ . 1 . 2]" 2
35 2 19 HIS O 2 23 GLU H 2.000 . 2.500 2.106 1.862 2.455 . 0 0 "[ . 1 . 2]" 2
36 2 18 TYR O 2 22 ASN H 2.000 . 2.500 2.217 2.015 2.514 0.014 9 0 "[ . 1 . 2]" 2
37 2 17 ASN O 2 21 GLU H 2.000 . 2.500 1.989 1.729 2.495 . 0 0 "[ . 1 . 2]" 2
38 2 16 LYS O 2 20 LEU H 2.000 . 2.500 2.057 1.790 2.455 . 0 0 "[ . 1 . 2]" 2
39 2 15 SER O 2 19 HIS H 2.000 . 2.500 2.347 2.084 2.562 0.062 13 0 "[ . 1 . 2]" 2
40 2 14 LEU O 2 18 TYR H 2.000 . 2.500 1.936 1.818 2.085 . 0 0 "[ . 1 . 2]" 2
41 2 13 LEU O 2 17 ASN H 2.000 . 2.500 1.686 1.611 1.795 . 0 0 "[ . 1 . 2]" 2
42 2 12 GLU O 2 16 LYS H 2.000 . 2.500 2.026 1.828 2.383 . 0 0 "[ . 1 . 2]" 2
43 2 11 GLU O 2 15 SER H 2.000 . 2.500 2.062 1.815 2.499 . 0 0 "[ . 1 . 2]" 2
44 2 10 VAL O 2 14 LEU H 2.000 . 2.500 2.404 2.149 2.612 0.112 20 0 "[ . 1 . 2]" 2
45 2 9 LYS O 2 13 LEU H 2.000 . 2.500 2.012 1.887 2.238 . 0 0 "[ . 1 . 2]" 2
46 2 8 ASP O 2 12 GLU H 2.000 . 2.500 1.805 1.662 1.924 . 0 0 "[ . 1 . 2]" 2
47 2 7 GLU O 2 11 GLU H 2.000 . 2.500 2.196 1.843 2.552 0.052 10 0 "[ . 1 . 2]" 2
48 2 6 LEU O 2 10 VAL H 2.000 . 2.500 1.949 1.705 2.163 . 0 0 "[ . 1 . 2]" 2
49 2 5 GLN O 2 9 LYS H 2.000 . 2.500 2.311 1.832 2.536 0.036 3 0 "[ . 1 . 2]" 2
50 2 4 LYS O 2 8 ASP H 2.000 . 2.500 2.123 1.850 2.606 0.106 7 0 "[ . 1 . 2]" 2
51 2 3 MET O 2 7 GLU H 2.000 . 2.500 2.055 1.857 2.517 0.017 18 0 "[ . 1 . 2]" 2
52 2 2 SER O 2 6 LEU H 2.000 . 2.500 2.193 1.793 2.560 0.060 1 0 "[ . 1 . 2]" 2
53 2 1 GLY O 2 5 GLN H 2.000 . 2.500 5.568 4.169 6.608 4.108 19 20 [*************-****+*] 2
54 1 27 LEU O 1 31 VAL N 3.000 2.500 3.500 2.911 2.780 3.164 . 0 0 "[ . 1 . 2]" 2
55 1 26 ARG O 1 30 LEU N 3.000 2.500 3.500 3.155 2.949 3.368 . 0 0 "[ . 1 . 2]" 2
56 1 24 VAL O 1 28 LYS N 3.000 2.500 3.500 2.935 2.812 3.016 . 0 0 "[ . 1 . 2]" 2
57 1 23 GLU O 1 27 LEU N 3.000 2.500 3.500 2.934 2.799 3.080 . 0 0 "[ . 1 . 2]" 2
58 1 22 ASN O 1 26 ARG N 3.000 2.500 3.500 3.014 2.784 3.179 . 0 0 "[ . 1 . 2]" 2
59 1 21 GLU O 1 25 ALA N 3.000 2.500 3.500 3.211 2.964 3.478 . 0 0 "[ . 1 . 2]" 2
60 1 20 LEU O 1 24 VAL N 3.000 2.500 3.500 2.805 2.677 2.979 . 0 0 "[ . 1 . 2]" 2
61 1 19 HIS O 1 23 GLU N 3.000 2.500 3.500 3.039 2.825 3.385 . 0 0 "[ . 1 . 2]" 2
62 1 18 TYR O 1 22 ASN N 3.000 2.500 3.500 3.121 2.934 3.414 . 0 0 "[ . 1 . 2]" 2
63 1 17 ASN O 1 21 GLU N 3.000 2.500 3.500 2.936 2.692 3.361 . 0 0 "[ . 1 . 2]" 2
64 1 16 LYS O 1 20 LEU N 3.000 2.500 3.500 3.007 2.771 3.350 . 0 0 "[ . 1 . 2]" 2
65 1 15 SER O 1 19 HIS N 3.000 2.500 3.500 3.230 2.985 3.419 . 0 0 "[ . 1 . 2]" 2
66 1 14 LEU O 1 18 TYR N 3.000 2.500 3.500 2.890 2.790 2.993 . 0 0 "[ . 1 . 2]" 2
67 1 13 LEU O 1 17 ASN N 3.000 2.500 3.500 2.626 2.554 2.690 . 0 0 "[ . 1 . 2]" 2
68 1 12 GLU O 1 16 LYS N 3.000 2.500 3.500 2.960 2.718 3.358 . 0 0 "[ . 1 . 2]" 2
69 1 11 GLU O 1 15 SER N 3.000 2.500 3.500 3.012 2.777 3.433 . 0 0 "[ . 1 . 2]" 2
70 1 10 VAL O 1 14 LEU N 3.000 2.500 3.500 3.256 3.040 3.475 . 0 0 "[ . 1 . 2]" 2
71 1 9 LYS O 1 13 LEU N 3.000 2.500 3.500 2.920 2.793 3.114 . 0 0 "[ . 1 . 2]" 2
72 1 8 ASP O 1 12 GLU N 3.000 2.500 3.500 2.766 2.644 2.885 . 0 0 "[ . 1 . 2]" 2
73 1 7 GLU O 1 11 GLU N 3.000 2.500 3.500 3.050 2.813 3.363 . 0 0 "[ . 1 . 2]" 2
74 1 6 LEU O 1 10 VAL N 3.000 2.500 3.500 2.893 2.675 3.116 . 0 0 "[ . 1 . 2]" 2
75 1 5 GLN O 1 9 LYS N 3.000 2.500 3.500 3.236 2.817 3.511 0.011 3 0 "[ . 1 . 2]" 2
76 1 4 LYS O 1 8 ASP N 3.000 2.500 3.500 3.041 2.800 3.515 0.015 7 0 "[ . 1 . 2]" 2
77 1 3 MET O 1 7 GLU N 3.000 2.500 3.500 2.940 2.732 3.400 . 0 0 "[ . 1 . 2]" 2
78 1 2 SER O 1 6 LEU N 3.000 2.500 3.500 3.112 2.764 3.475 . 0 0 "[ . 1 . 2]" 2
79 1 1 GLY O 1 5 GLN N 3.000 2.500 3.500 6.321 5.008 7.320 3.820 19 20 [*************-****+*] 2
80 2 27 LEU O 2 31 VAL N 3.000 2.500 3.500 2.910 2.781 3.164 . 0 0 "[ . 1 . 2]" 2
81 2 26 ARG O 2 30 LEU N 3.000 2.500 3.500 3.155 2.949 3.371 . 0 0 "[ . 1 . 2]" 2
82 2 25 ALA O 2 29 LYS N 3.000 2.500 3.500 3.209 2.935 3.433 . 0 0 "[ . 1 . 2]" 2
83 2 24 VAL O 2 28 LYS N 3.000 2.500 3.500 2.935 2.813 3.021 . 0 0 "[ . 1 . 2]" 2
84 2 23 GLU O 2 27 LEU N 3.000 2.500 3.500 2.935 2.800 3.085 . 0 0 "[ . 1 . 2]" 2
85 2 22 ASN O 2 26 ARG N 3.000 2.500 3.500 3.016 2.790 3.189 . 0 0 "[ . 1 . 2]" 2
86 2 21 GLU O 2 25 ALA N 3.000 2.500 3.500 3.210 2.963 3.480 . 0 0 "[ . 1 . 2]" 2
87 2 20 LEU O 2 24 VAL N 3.000 2.500 3.500 2.804 2.675 2.976 . 0 0 "[ . 1 . 2]" 2
88 2 19 HIS O 2 23 GLU N 3.000 2.500 3.500 3.038 2.824 3.389 . 0 0 "[ . 1 . 2]" 2
89 2 18 TYR O 2 22 ASN N 3.000 2.500 3.500 3.120 2.936 3.413 . 0 0 "[ . 1 . 2]" 2
90 2 17 ASN O 2 21 GLU N 3.000 2.500 3.500 2.937 2.694 3.353 . 0 0 "[ . 1 . 2]" 2
91 2 16 LYS O 2 20 LEU N 3.000 2.500 3.500 3.008 2.768 3.354 . 0 0 "[ . 1 . 2]" 2
92 2 15 SER O 2 19 HIS N 3.000 2.500 3.500 3.231 2.996 3.420 . 0 0 "[ . 1 . 2]" 2
93 2 14 LEU O 2 18 TYR N 3.000 2.500 3.500 2.888 2.786 2.990 . 0 0 "[ . 1 . 2]" 2
94 2 13 LEU O 2 17 ASN N 3.000 2.500 3.500 2.627 2.554 2.690 . 0 0 "[ . 1 . 2]" 2
95 2 12 GLU O 2 16 LYS N 3.000 2.500 3.500 2.959 2.720 3.350 . 0 0 "[ . 1 . 2]" 2
96 2 11 GLU O 2 15 SER N 3.000 2.500 3.500 3.013 2.779 3.434 . 0 0 "[ . 1 . 2]" 2
97 2 10 VAL O 2 14 LEU N 3.000 2.500 3.500 3.257 3.033 3.478 . 0 0 "[ . 1 . 2]" 2
98 2 9 LYS O 2 13 LEU N 3.000 2.500 3.500 2.921 2.795 3.112 . 0 0 "[ . 1 . 2]" 2
99 2 8 ASP O 2 12 GLU N 3.000 2.500 3.500 2.766 2.648 2.879 . 0 0 "[ . 1 . 2]" 2
100 2 7 GLU O 2 11 GLU N 3.000 2.500 3.500 3.050 2.809 3.367 . 0 0 "[ . 1 . 2]" 2
101 2 6 LEU O 2 10 VAL N 3.000 2.500 3.500 2.892 2.672 3.112 . 0 0 "[ . 1 . 2]" 2
102 2 5 GLN O 2 9 LYS N 3.000 2.500 3.500 3.236 2.818 3.511 0.011 3 0 "[ . 1 . 2]" 2
103 2 4 LYS O 2 8 ASP N 3.000 2.500 3.500 3.044 2.808 3.517 0.017 7 0 "[ . 1 . 2]" 2
104 2 3 MET O 2 7 GLU N 3.000 2.500 3.500 2.939 2.737 3.408 . 0 0 "[ . 1 . 2]" 2
105 2 2 SER O 2 6 LEU N 3.000 2.500 3.500 3.111 2.758 3.472 . 0 0 "[ . 1 . 2]" 2
106 2 1 GLY O 2 5 GLN N 3.000 2.500 3.500 6.320 5.020 7.318 3.818 19 20 [*************-****+*] 2
107 1 18 TYR O 1 22 ASN ND2 3.000 2.500 3.500 3.694 2.777 4.947 1.447 15 5 "[ .* * - + * 2]" 2
108 2 18 TYR O 2 22 ASN ND2 3.000 2.500 3.500 3.696 2.777 4.947 1.447 15 5 "[ .* * - + * 2]" 2
stop_
save_
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