NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377685 |
1gea   |
4916 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gea
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 353
_Distance_constraint_stats_list.Viol_count 1705
_Distance_constraint_stats_list.Viol_total 16600.764
_Distance_constraint_stats_list.Viol_max 2.603
_Distance_constraint_stats_list.Viol_rms 0.2494
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0752
_Distance_constraint_stats_list.Viol_average_violations_only 0.3895
_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 HIS 1.474 0.573 22 1 "[ . 1 . 2 + .]"
1 2 SER 15.254 0.936 17 14 "[* .* ***** . +*** * *-]"
1 3 ASP 37.879 1.462 10 25 [*********+**************-]
1 4 GLY 20.689 0.337 9 0 "[ . 1 . 2 .]"
1 5 ILE 169.957 1.570 9 25 [***-****+****************]
1 6 PHE 111.697 1.408 10 25 [***-*****+***************]
1 7 THR 166.112 2.603 2 25 [*+*************-*********]
1 8 ASP 52.781 0.985 5 24 "[****+* ********-*********]"
1 9 SER 39.340 0.685 15 25 [****-*********+**********]
1 10 TYR 178.195 2.603 2 25 [*+*******************-***]
1 11 SER 22.807 0.532 22 1 "[ . 1 . 2 + .]"
1 12 ARG 58.389 0.685 15 25 [****-*********+**********]
1 13 TYR 58.032 1.624 5 20 "[* * +****1 ************-.]"
1 14 ARG 11.765 1.523 9 7 "[ - . +1* . ** * * .]"
1 15 LYS 2.696 0.192 19 0 "[ . 1 . 2 .]"
1 16 GLN 44.964 1.082 1 25 [+************-***********]
1 17 MET 36.217 1.624 5 20 "[* * +*** 1************-*.]"
1 18 ALA 68.207 0.825 9 25 [********+*-**************]
1 19 VAL 99.881 1.082 1 25 [+*********-**************]
1 20 LYS 2.326 0.084 2 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 HIS HA 1 1 HIS HD2 3.834 2.229 5.438 3.074 2.222 4.897 0.007 23 0 "[ . 1 . 2 .]" 1
2 1 1 HIS HA 1 2 SER HA 4.913 3.263 6.828 4.837 4.484 5.393 . 0 0 "[ . 1 . 2 .]" 1
3 1 1 HIS QB 1 1 HIS HD2 3.345 2.127 4.563 3.075 2.688 3.321 . 0 0 "[ . 1 . 2 .]" 1
4 1 1 HIS QB 1 2 SER HA 5.846 3.953 7.739 4.357 3.962 5.417 . 0 0 "[ . 1 . 2 .]" 1
5 1 1 HIS QB 1 2 SER QB 6.000 . 6.500 4.718 3.790 5.128 . 0 0 "[ . 1 . 2 .]" 1
6 1 1 HIS QB 1 6 PHE QE 7.500 4.000 8.000 5.772 3.972 6.412 0.028 19 0 "[ . 1 . 2 .]" 1
7 1 1 HIS HD2 1 2 SER HA 5.312 4.143 6.632 5.150 4.127 6.147 0.016 5 0 "[ . 1 . 2 .]" 1
8 1 1 HIS HD2 1 2 SER QB 5.500 . 6.000 4.715 1.965 5.418 0.035 10 0 "[ . 1 . 2 .]" 1
9 1 1 HIS HD2 1 3 ASP HA 4.710 3.319 6.515 5.939 5.358 6.519 0.004 6 0 "[ . 1 . 2 .]" 1
10 1 1 HIS HD2 1 3 ASP QB 4.547 3.344 6.642 4.251 2.771 5.452 0.573 22 1 "[ . 1 . 2 + .]" 1
11 1 1 HIS HE1 1 3 ASP HA 6.500 3.000 7.000 6.908 6.121 7.005 0.005 6 0 "[ . 1 . 2 .]" 1
12 1 1 HIS HE1 1 3 ASP QB 6.500 3.000 7.000 4.560 4.053 5.528 . 0 0 "[ . 1 . 2 .]" 1
13 1 2 SER HA 1 3 ASP H 2.894 2.482 3.036 2.549 2.375 3.048 0.107 23 0 "[ . 1 . 2 .]" 1
14 1 2 SER HA 1 3 ASP HA 3.975 2.216 5.741 4.579 4.412 4.649 . 0 0 "[ . 1 . 2 .]" 1
15 1 2 SER HA 1 7 THR MG 7.046 5.000 7.546 4.810 4.064 5.202 0.936 17 7 "[ .* * . +-** * .]" 1
16 1 2 SER QB 1 3 ASP H 4.222 3.010 5.235 2.930 2.412 3.887 0.598 24 7 "[* . *1*** . 2 +-]" 1
17 1 2 SER QB 1 3 ASP HA 5.118 3.610 6.645 3.964 3.837 4.234 . 0 0 "[ . 1 . 2 .]" 1
18 1 2 SER QB 1 3 ASP QB 4.141 2.324 5.905 4.335 4.041 4.821 . 0 0 "[ . 1 . 2 .]" 1
19 1 2 SER QB 1 4 GLY H 4.393 2.887 5.321 4.102 3.515 4.855 . 0 0 "[ . 1 . 2 .]" 1
20 1 2 SER QB 1 6 PHE QD 7.500 3.000 8.000 5.183 3.960 6.543 . 0 0 "[ . 1 . 2 .]" 1
21 1 3 ASP H 1 3 ASP HA 3.029 2.844 3.501 2.916 2.851 2.993 . 0 0 "[ . 1 . 2 .]" 1
22 1 3 ASP H 1 4 GLY H 4.835 3.057 5.422 2.993 2.967 3.046 0.090 23 0 "[ . 1 . 2 .]" 1
23 1 3 ASP HA 1 4 GLY H 3.092 2.666 3.164 2.577 2.516 2.722 0.150 15 0 "[ . 1 . 2 .]" 1
24 1 3 ASP HA 1 4 GLY QA 4.510 2.533 6.397 4.033 4.025 4.068 . 0 0 "[ . 1 . 2 .]" 1
25 1 3 ASP HA 1 5 ILE H 5.696 4.275 7.328 5.623 5.121 5.697 . 0 0 "[ . 1 . 2 .]" 1
26 1 3 ASP QB 1 4 GLY QA 4.985 3.367 5.822 4.405 4.316 4.551 . 0 0 "[ . 1 . 2 .]" 1
27 1 3 ASP QB 1 5 ILE H 4.619 3.562 4.881 4.729 4.214 4.772 . 0 0 "[ . 1 . 2 .]" 1
28 1 3 ASP QB 1 5 ILE MG 4.775 4.142 5.439 3.401 2.680 3.943 1.462 10 24 "[*********+*****-******* *]" 1
29 1 3 ASP QB 1 6 PHE QB . 3.341 5.013 3.125 1.933 3.310 1.408 10 1 "[ . + . 2 .]" 1
30 1 3 ASP QB 1 6 PHE QD 7.100 2.635 7.599 4.464 3.450 4.788 . 0 0 "[ . 1 . 2 .]" 1
31 1 3 ASP QB 1 7 THR HA 5.534 3.251 8.096 6.894 6.413 7.021 . 0 0 "[ . 1 . 2 .]" 1
32 1 3 ASP QB 1 7 THR MG 5.618 3.852 7.066 5.143 4.694 5.233 . 0 0 "[ . 1 . 2 .]" 1
33 1 4 GLY H 1 4 GLY QA 2.868 2.581 3.154 2.270 2.262 2.282 0.319 10 0 "[ . 1 . 2 .]" 1
34 1 4 GLY H 1 5 ILE H 4.427 3.537 5.200 4.402 4.299 4.434 . 0 0 "[ . 1 . 2 .]" 1
35 1 4 GLY H 1 5 ILE MG 6.127 4.661 7.611 4.789 4.662 5.203 . 0 0 "[ . 1 . 2 .]" 1
36 1 4 GLY H 1 6 PHE H 3.500 2.500 4.000 3.811 3.722 3.855 . 0 0 "[ . 1 . 2 .]" 1
37 1 4 GLY H 1 6 PHE QD 5.836 4.821 7.053 6.579 6.528 6.641 . 0 0 "[ . 1 . 2 .]" 1
38 1 4 GLY QA 1 5 ILE H 2.949 2.501 3.201 2.177 2.164 2.236 0.337 9 0 "[ . 1 . 2 .]" 1
39 1 4 GLY QA 1 5 ILE HA 4.450 2.739 6.086 4.053 4.000 4.067 . 0 0 "[ . 1 . 2 .]" 1
40 1 4 GLY QA 1 5 ILE MG 4.755 2.827 6.615 3.424 3.358 3.643 . 0 0 "[ . 1 . 2 .]" 1
41 1 4 GLY QA 1 6 PHE H 4.023 3.218 4.418 3.521 3.433 3.576 . 0 0 "[ . 1 . 2 .]" 1
42 1 4 GLY QA 1 6 PHE QD 7.972 3.500 8.472 6.344 6.003 6.543 . 0 0 "[ . 1 . 2 .]" 1
43 1 4 GLY QA 1 7 THR MG 4.371 . 6.772 2.125 1.846 2.860 0.154 20 0 "[ . 1 . 2 .]" 1
44 1 5 ILE H 1 5 ILE HA 2.916 2.514 3.000 2.743 2.729 2.823 . 0 0 "[ . 1 . 2 .]" 1
45 1 5 ILE H 1 5 ILE HB 3.792 2.546 4.192 2.721 2.591 2.782 . 0 0 "[ . 1 . 2 .]" 1
46 1 5 ILE H 1 5 ILE MG 4.268 2.651 5.086 1.925 1.845 2.092 0.806 6 25 [*-***+*******************] 1
47 1 5 ILE H 1 6 PHE H 3.903 3.019 4.078 2.942 2.860 2.961 0.159 24 0 "[ . 1 . 2 .]" 1
48 1 5 ILE H 1 6 PHE QD 5.481 3.107 7.562 5.766 5.068 6.354 . 0 0 "[ . 1 . 2 .]" 1
49 1 5 ILE HA 1 5 ILE MD 3.716 2.198 5.236 3.672 3.346 3.932 . 0 0 "[ . 1 . 2 .]" 1
50 1 5 ILE HA 1 5 ILE HG12 3.206 . 4.433 2.919 2.409 3.263 . 0 0 "[ . 1 . 2 .]" 1
51 1 5 ILE HA 1 5 ILE HG13 3.367 . 4.778 3.212 2.756 3.710 . 0 0 "[ . 1 . 2 .]" 1
52 1 5 ILE HA 1 5 ILE MG 3.653 2.269 5.053 3.160 3.141 3.184 . 0 0 "[ . 1 . 2 .]" 1
53 1 5 ILE HA 1 6 PHE H 3.033 2.505 3.463 3.501 3.433 3.509 0.046 9 0 "[ . 1 . 2 .]" 1
54 1 5 ILE HA 1 6 PHE HA 4.759 2.955 6.462 4.560 4.549 4.573 . 0 0 "[ . 1 . 2 .]" 1
55 1 5 ILE HA 1 6 PHE QD 4.204 2.081 6.760 5.650 4.753 6.208 . 0 0 "[ . 1 . 2 .]" 1
56 1 5 ILE HA 1 7 THR H 4.888 3.482 5.894 4.500 4.450 4.542 . 0 0 "[ . 1 . 2 .]" 1
57 1 5 ILE HA 1 7 THR MG 4.475 2.383 6.482 4.228 3.774 4.320 . 0 0 "[ . 1 . 2 .]" 1
58 1 5 ILE HA 1 8 ASP HA 4.511 . 7.746 7.796 7.769 7.813 0.067 16 0 "[ . 1 . 2 .]" 1
59 1 5 ILE HB 1 6 PHE H 3.703 2.420 4.602 4.206 4.165 4.354 . 0 0 "[ . 1 . 2 .]" 1
60 1 5 ILE HB 1 6 PHE QD 5.522 2.890 9.066 5.515 4.546 6.417 . 0 0 "[ . 1 . 2 .]" 1
61 1 5 ILE MD 1 6 PHE QE 4.601 3.449 5.757 3.376 2.928 4.339 0.521 4 1 "[ +. 1 . 2 .]" 1
62 1 5 ILE MD 1 13 TYR QE 5.996 2.918 9.210 5.747 5.327 6.234 . 0 0 "[ . 1 . 2 .]" 1
63 1 5 ILE MG 1 6 PHE H 4.328 2.965 5.197 2.119 1.974 2.516 0.991 9 24 "[********+*****-******** *]" 1
64 1 5 ILE MG 1 6 PHE HA 6.066 4.872 6.813 4.005 3.734 4.121 1.138 24 25 [******-****************+*] 1
65 1 5 ILE MG 1 6 PHE QB 5.344 4.111 6.546 2.860 2.773 3.090 1.338 18 25 [******-**********+*******] 1
66 1 5 ILE MG 1 6 PHE QD 5.702 3.095 8.437 3.054 2.430 3.846 0.665 4 5 "[ +. * -1* . 2 * .]" 1
67 1 5 ILE MG 1 6 PHE QE 4.672 2.197 7.258 4.681 4.047 5.316 . 0 0 "[ . 1 . 2 .]" 1
68 1 5 ILE MG 1 7 THR H 5.734 4.504 6.366 5.125 5.093 5.167 . 0 0 "[ . 1 . 2 .]" 1
69 1 5 ILE MG 1 7 THR HA 5.712 2.597 8.827 6.826 6.759 6.964 . 0 0 "[ . 1 . 2 .]" 1
70 1 5 ILE MG 1 7 THR MG 5.335 3.827 7.044 4.654 4.526 4.742 . 0 0 "[ . 1 . 2 .]" 1
71 1 5 ILE MG 1 10 TYR HA 5.375 4.462 7.506 6.251 6.192 6.280 . 0 0 "[ . 1 . 2 .]" 1
72 1 5 ILE MG 1 10 TYR QB 6.803 5.586 7.384 4.061 4.016 4.088 1.570 9 25 [********+******-*********] 1
73 1 5 ILE MG 1 10 TYR QD 7.000 3.500 7.500 4.725 4.545 4.783 . 0 0 "[ . 1 . 2 .]" 1
74 1 5 ILE MG 1 10 TYR QE 5.181 4.640 7.126 5.428 5.213 5.499 . 0 0 "[ . 1 . 2 .]" 1
75 1 5 ILE MG 1 13 TYR QD 6.477 4.043 9.012 6.409 6.048 6.570 . 0 0 "[ . 1 . 2 .]" 1
76 1 6 PHE H 1 6 PHE HA 3.174 2.727 3.561 2.986 2.982 2.988 . 0 0 "[ . 1 . 2 .]" 1
77 1 6 PHE H 1 7 THR H 4.515 3.786 4.577 3.715 3.674 3.757 0.112 19 0 "[ . 1 . 2 .]" 1
78 1 6 PHE HA 1 7 THR H 3.300 2.500 3.676 2.454 2.436 2.463 0.064 7 0 "[ . 1 . 2 .]" 1
79 1 6 PHE HA 1 7 THR MG 9.013 5.000 9.513 4.300 3.984 4.365 1.016 24 25 [********-**************+*] 1
80 1 6 PHE QB 1 7 THR HA 5.326 4.138 5.591 4.393 4.360 4.464 . 0 0 "[ . 1 . 2 .]" 1
81 1 6 PHE QB 1 7 THR MG 5.424 3.029 7.573 4.398 4.167 4.509 . 0 0 "[ . 1 . 2 .]" 1
82 1 6 PHE QB 1 10 TYR QD . 4.857 7.161 5.246 5.212 5.379 . 0 0 "[ . 1 . 2 .]" 1
83 1 6 PHE QD 1 7 THR H 4.734 2.791 6.780 4.254 3.592 4.753 . 0 0 "[ . 1 . 2 .]" 1
84 1 6 PHE QD 1 7 THR HA 4.160 . 6.776 4.753 3.957 5.454 . 0 0 "[ . 1 . 2 .]" 1
85 1 6 PHE QD 1 7 THR MG 5.405 3.350 7.464 5.498 5.016 5.685 . 0 0 "[ . 1 . 2 .]" 1
86 1 6 PHE QD 1 10 TYR QE 4.282 3.083 7.578 4.800 4.007 5.132 . 0 0 "[ . 1 . 2 .]" 1
87 1 6 PHE QD 1 11 SER HB2 8.000 3.000 8.500 7.426 6.727 7.882 . 0 0 "[ . 1 . 2 .]" 1
88 1 7 THR H 1 7 THR HA 2.817 2.520 3.000 2.844 2.832 2.859 . 0 0 "[ . 1 . 2 .]" 1
89 1 7 THR H 1 7 THR HB 3.503 2.848 4.007 3.542 3.502 3.608 . 0 0 "[ . 1 . 2 .]" 1
90 1 7 THR H 1 7 THR MG 4.051 2.800 5.096 2.557 2.338 2.622 0.462 24 0 "[ . 1 . 2 .]" 1
91 1 7 THR H 1 8 ASP H 4.775 3.736 5.216 4.172 4.138 4.208 . 0 0 "[ . 1 . 2 .]" 1
92 1 7 THR HA 1 8 ASP H 3.466 2.880 3.646 3.080 3.039 3.114 . 0 0 "[ . 1 . 2 .]" 1
93 1 7 THR HA 1 8 ASP HA 7.306 2.822 7.806 4.415 4.401 4.424 . 0 0 "[ . 1 . 2 .]" 1
94 1 7 THR HA 1 8 ASP QB 4.405 3.569 5.145 4.470 4.427 4.536 . 0 0 "[ . 1 . 2 .]" 1
95 1 7 THR HA 1 10 TYR QB 4.512 . 7.267 5.535 5.498 5.555 . 0 0 "[ . 1 . 2 .]" 1
96 1 7 THR HA 1 10 TYR QD 5.094 3.456 6.764 4.185 4.081 4.295 . 0 0 "[ . 1 . 2 .]" 1
97 1 7 THR HB 1 8 ASP H 4.367 2.942 4.520 3.349 3.301 3.363 . 0 0 "[ . 1 . 2 .]" 1
98 1 7 THR HB 1 8 ASP HA 3.663 . 5.725 5.777 5.762 5.782 0.057 22 0 "[ . 1 . 2 .]" 1
99 1 7 THR MG 1 8 ASP H 3.658 2.654 4.662 2.114 2.022 2.367 0.632 19 18 "[* *** *1** **-**+**** *]" 1
100 1 7 THR MG 1 8 ASP HA 4.440 2.530 6.251 3.909 3.854 4.131 . 0 0 "[ . 1 . 2 .]" 1
101 1 7 THR MG 1 8 ASP QB 8.723 4.500 9.223 3.614 3.515 4.142 0.985 5 24 "[****+* ****************-*]" 1
102 1 7 THR MG 1 9 SER HA 4.367 2.046 6.716 4.426 4.324 4.529 . 0 0 "[ . 1 . 2 .]" 1
103 1 7 THR MG 1 9 SER HB2 5.826 3.622 8.031 3.830 3.516 4.006 0.106 5 0 "[ . 1 . 2 .]" 1
104 1 7 THR MG 1 10 TYR HA 4.681 2.493 6.882 4.511 4.438 4.629 . 0 0 "[ . 1 . 2 .]" 1
105 1 7 THR MG 1 10 TYR QB 5.709 3.492 6.177 2.494 2.460 2.634 1.032 21 25 [********************+**-*] 1
106 1 7 THR MG 1 10 TYR QD 7.083 5.058 8.203 2.505 2.455 2.635 2.603 2 25 [*+*********************-*] 1
107 1 7 THR MG 1 10 TYR QE 5.131 3.610 7.153 4.441 4.387 4.502 . 0 0 "[ . 1 . 2 .]" 1
108 1 7 THR MG 1 11 SER HB2 5.380 3.580 7.195 5.005 4.932 5.261 . 0 0 "[ . 1 . 2 .]" 1
109 1 7 THR MG 1 11 SER HB3 4.322 2.625 6.236 5.050 5.018 5.122 . 0 0 "[ . 1 . 2 .]" 1
110 1 7 THR MG 1 12 ARG QG 4.230 . 7.745 5.322 5.254 5.397 . 0 0 "[ . 1 . 2 .]" 1
111 1 7 THR MG 1 13 TYR QD 6.562 5.853 8.523 5.610 5.131 5.797 0.722 22 6 "[* . * 1 .* 2*+ -.]" 1
112 1 7 THR MG 1 13 TYR QE 5.140 . 9.183 6.446 5.687 6.697 . 0 0 "[ . 1 . 2 .]" 1
113 1 8 ASP H 1 8 ASP HA 2.868 2.419 3.000 2.963 2.948 2.967 . 0 0 "[ . 1 . 2 .]" 1
114 1 8 ASP H 1 8 ASP QB 3.757 2.539 4.210 2.340 2.283 2.573 0.256 24 0 "[ . 1 . 2 .]" 1
115 1 8 ASP H 1 10 TYR H 5.474 3.966 5.987 4.248 4.200 4.449 . 0 0 "[ . 1 . 2 .]" 1
116 1 8 ASP H 1 10 TYR QD 5.474 4.136 7.076 4.231 4.181 4.305 . 0 0 "[ . 1 . 2 .]" 1
117 1 8 ASP HA 1 9 SER H 3.605 2.946 4.000 3.592 3.585 3.595 . 0 0 "[ . 1 . 2 .]" 1
118 1 8 ASP HA 1 9 SER HA 5.000 2.500 5.500 4.946 4.920 4.968 . 0 0 "[ . 1 . 2 .]" 1
119 1 8 ASP HA 1 9 SER HB2 4.091 . 6.694 6.443 6.248 6.508 . 0 0 "[ . 1 . 2 .]" 1
120 1 8 ASP HA 1 9 SER HB3 4.170 . 6.641 6.319 6.248 6.511 . 0 0 "[ . 1 . 2 .]" 1
121 1 8 ASP HA 1 11 SER HB2 3.615 2.167 5.069 3.206 3.064 3.503 . 0 0 "[ . 1 . 2 .]" 1
122 1 8 ASP HA 1 11 SER HB3 3.368 . 4.804 2.617 2.352 2.730 . 0 0 "[ . 1 . 2 .]" 1
123 1 8 ASP QB 1 9 SER H 3.849 2.638 4.787 2.281 2.157 3.270 0.481 23 0 "[ . 1 . 2 .]" 1
124 1 8 ASP QB 1 9 SER HA 4.353 2.583 6.132 4.172 3.752 4.544 . 0 0 "[ . 1 . 2 .]" 1
125 1 8 ASP QB 1 10 TYR H 5.417 4.355 5.984 5.053 4.963 5.450 . 0 0 "[ . 1 . 2 .]" 1
126 1 8 ASP QB 1 10 TYR QD 5.500 4.827 7.780 5.282 5.169 5.357 . 0 0 "[ . 1 . 2 .]" 1
127 1 8 ASP QB 1 10 TYR QE 4.603 . 8.673 6.192 5.893 6.265 . 0 0 "[ . 1 . 2 .]" 1
128 1 8 ASP QB 1 11 SER H 5.136 4.119 5.654 5.019 4.912 5.054 . 0 0 "[ . 1 . 2 .]" 1
129 1 8 ASP QB 1 11 SER HB2 4.663 2.832 6.527 5.163 4.722 5.434 . 0 0 "[ . 1 . 2 .]" 1
130 1 8 ASP QB 1 11 SER HB3 4.541 2.610 6.507 4.398 3.778 4.539 . 0 0 "[ . 1 . 2 .]" 1
131 1 8 ASP QB 1 12 ARG QG 7.500 . 8.000 5.011 4.585 5.266 . 0 0 "[ . 1 . 2 .]" 1
132 1 9 SER H 1 9 SER HA 2.770 2.443 3.000 2.732 2.724 2.764 . 0 0 "[ . 1 . 2 .]" 1
133 1 9 SER H 1 9 SER HB2 4.098 2.574 4.554 3.579 3.413 3.613 . 0 0 "[ . 1 . 2 .]" 1
134 1 9 SER H 1 9 SER HB3 4.052 2.563 4.458 2.990 2.892 3.289 . 0 0 "[ . 1 . 2 .]" 1
135 1 9 SER H 1 10 TYR H 4.663 3.355 5.991 3.278 3.197 3.294 0.158 7 0 "[ . 1 . 2 .]" 1
136 1 9 SER HA 1 10 TYR H 3.500 3.000 4.000 3.595 3.584 3.608 . 0 0 "[ . 1 . 2 .]" 1
137 1 9 SER HA 1 10 TYR HA 4.373 2.355 6.292 4.862 4.840 4.876 . 0 0 "[ . 1 . 2 .]" 1
138 1 9 SER HA 1 10 TYR QD 4.563 2.609 7.266 5.833 5.616 5.895 . 0 0 "[ . 1 . 2 .]" 1
139 1 9 SER HA 1 11 SER H 4.447 3.617 5.008 4.615 4.501 4.678 . 0 0 "[ . 1 . 2 .]" 1
140 1 9 SER HA 1 12 ARG H 4.573 3.562 5.107 3.498 3.467 3.544 0.095 5 0 "[ . 1 . 2 .]" 1
141 1 9 SER HA 1 12 ARG HA 3.863 . 6.038 5.636 5.603 5.667 . 0 0 "[ . 1 . 2 .]" 1
142 1 9 SER HA 1 12 ARG QB 5.764 4.014 7.848 3.665 3.488 3.710 0.526 5 1 "[ + 1 . 2 .]" 1
143 1 9 SER HA 1 12 ARG QD 3.614 . 6.244 2.808 2.531 3.191 . 0 0 "[ . 1 . 2 .]" 1
144 1 9 SER HA 1 12 ARG QG 4.358 2.487 6.238 1.821 1.802 1.850 0.685 15 25 [*******-******+**********] 1
145 1 9 SER HA 1 13 TYR H 4.684 3.358 5.539 4.035 3.899 4.323 . 0 0 "[ . 1 . 2 .]" 1
146 1 9 SER HB2 1 10 TYR HA 4.759 2.856 6.749 3.848 3.703 3.905 . 0 0 "[ . 1 . 2 .]" 1
147 1 9 SER HB2 1 10 TYR QD 4.941 . 8.193 5.661 5.305 5.775 . 0 0 "[ . 1 . 2 .]" 1
148 1 9 SER HB2 1 12 ARG QB 3.873 . 6.414 5.788 5.716 5.808 . 0 0 "[ . 1 . 2 .]" 1
149 1 9 SER HB2 1 12 ARG QD 4.163 2.943 5.383 4.452 4.275 4.791 . 0 0 "[ . 1 . 2 .]" 1
150 1 9 SER HB2 1 12 ARG QG 4.843 3.275 6.363 3.759 3.728 3.812 . 0 0 "[ . 1 . 2 .]" 1
151 1 9 SER HB2 1 13 TYR QD 5.687 3.808 7.575 4.693 3.524 5.069 0.284 22 0 "[ . 1 . 2 .]" 1
152 1 9 SER HB2 1 13 TYR QE 4.960 . 8.644 6.338 5.397 6.589 . 0 0 "[ . 1 . 2 .]" 1
153 1 9 SER HB3 1 10 TYR HA 4.629 2.885 6.375 5.428 5.165 5.484 . 0 0 "[ . 1 . 2 .]" 1
154 1 9 SER HB3 1 10 TYR QD 4.698 . 7.840 6.567 6.311 6.617 . 0 0 "[ . 1 . 2 .]" 1
155 1 9 SER HB3 1 12 ARG QB 3.927 . 6.361 5.644 5.358 5.694 . 0 0 "[ . 1 . 2 .]" 1
156 1 9 SER HB3 1 12 ARG QD 4.451 3.100 5.708 3.900 3.718 4.122 . 0 0 "[ . 1 . 2 .]" 1
157 1 9 SER HB3 1 12 ARG QG 4.690 3.385 5.897 3.778 3.483 3.847 . 0 0 "[ . 1 . 2 .]" 1
158 1 9 SER HB3 1 13 TYR QD 5.353 4.095 6.816 6.110 5.184 6.406 . 0 0 "[ . 1 . 2 .]" 1
159 1 9 SER HB3 1 13 TYR QE 5.153 . 9.071 7.854 7.057 8.084 . 0 0 "[ . 1 . 2 .]" 1
160 1 10 TYR H 1 10 TYR HA 2.900 2.519 3.000 2.765 2.750 2.781 . 0 0 "[ . 1 . 2 .]" 1
161 1 10 TYR H 1 10 TYR QB 4.233 2.789 4.480 2.054 2.030 2.065 0.759 22 25 [*****-***************+***] 1
162 1 10 TYR H 1 10 TYR QD 3.616 2.311 4.921 3.279 3.048 3.329 . 0 0 "[ . 1 . 2 .]" 1
163 1 10 TYR H 1 11 SER H 4.027 2.709 4.529 2.999 2.932 3.045 . 0 0 "[ . 1 . 2 .]" 1
164 1 10 TYR H 1 12 ARG QG 5.089 3.536 5.647 4.331 4.286 4.381 . 0 0 "[ . 1 . 2 .]" 1
165 1 10 TYR HA 1 11 SER H 3.500 . 4.000 3.569 3.556 3.578 . 0 0 "[ . 1 . 2 .]" 1
166 1 10 TYR HA 1 11 SER HA 4.107 2.567 5.549 4.868 4.824 4.889 . 0 0 "[ . 1 . 2 .]" 1
167 1 10 TYR HA 1 11 SER HB2 4.643 3.288 5.903 5.940 5.917 5.971 0.068 9 0 "[ . 1 . 2 .]" 1
168 1 10 TYR HA 1 11 SER HB3 4.134 2.289 6.025 5.723 5.680 5.754 . 0 0 "[ . 1 . 2 .]" 1
169 1 10 TYR HA 1 12 ARG H 4.634 3.578 5.095 4.396 3.911 4.807 . 0 0 "[ . 1 . 2 .]" 1
170 1 10 TYR HA 1 13 TYR H 3.778 3.007 5.147 3.024 2.886 3.201 0.121 21 0 "[ . 1 . 2 .]" 1
171 1 10 TYR HA 1 13 TYR HB2 3.147 2.004 4.295 3.780 3.529 4.330 0.035 8 0 "[ . 1 . 2 .]" 1
172 1 10 TYR QB 1 11 SER HA 4.500 2.682 6.218 4.693 4.682 4.703 . 0 0 "[ . 1 . 2 .]" 1
173 1 10 TYR QB 1 11 SER HB2 4.372 2.295 6.037 5.030 4.993 5.149 . 0 0 "[ . 1 . 2 .]" 1
174 1 10 TYR QB 1 11 SER HB3 4.549 2.402 5.680 5.313 5.251 5.358 . 0 0 "[ . 1 . 2 .]" 1
175 1 10 TYR QB 1 13 TYR QD 4.383 3.252 6.550 2.947 2.771 3.073 0.481 1 0 "[ . 1 . 2 .]" 1
176 1 10 TYR QD 1 11 SER H 3.715 2.472 4.963 2.119 1.940 2.173 0.532 22 1 "[ . 1 . 2 + .]" 1
177 1 10 TYR QD 1 11 SER HA 4.312 2.423 7.217 3.733 3.693 3.759 . 0 0 "[ . 1 . 2 .]" 1
178 1 10 TYR QD 1 11 SER HB2 5.127 3.535 6.916 3.320 3.137 3.374 0.398 22 0 "[ . 1 . 2 .]" 1
179 1 10 TYR QD 1 11 SER HB3 5.020 3.179 7.183 4.057 3.817 4.142 . 0 0 "[ . 1 . 2 .]" 1
180 1 10 TYR QD 1 12 ARG QG 7.500 . 8.000 5.737 5.648 5.808 . 0 0 "[ . 1 . 2 .]" 1
181 1 10 TYR QD 1 13 TYR H 3.941 2.036 7.459 4.962 4.903 5.124 . 0 0 "[ . 1 . 2 .]" 1
182 1 10 TYR QE 1 11 SER HB2 5.110 3.151 7.073 2.850 2.637 2.928 0.514 22 1 "[ . 1 . 2 + .]" 1
183 1 10 TYR QE 1 14 ARG HB2 5.083 . 8.217 3.410 2.893 4.422 . 0 0 "[ . 1 . 2 .]" 1
184 1 10 TYR QE 1 14 ARG HB3 5.727 2.604 8.751 4.113 3.295 4.472 . 0 0 "[ . 1 . 2 .]" 1
185 1 10 TYR QE 1 14 ARG QD 4.815 . 8.773 2.288 1.813 3.165 . 0 0 "[ . 1 . 2 .]" 1
186 1 10 TYR QE 1 14 ARG QG 5.393 2.506 8.292 3.145 2.760 3.553 . 0 0 "[ . 1 . 2 .]" 1
187 1 11 SER H 1 11 SER HA 2.945 2.523 3.000 2.793 2.780 2.822 . 0 0 "[ . 1 . 2 .]" 1
188 1 11 SER H 1 11 SER HB2 4.020 2.418 4.822 2.530 2.489 2.621 . 0 0 "[ . 1 . 2 .]" 1
189 1 11 SER H 1 13 TYR H 4.364 2.546 5.600 3.818 3.622 4.117 . 0 0 "[ . 1 . 2 .]" 1
190 1 11 SER H 1 13 TYR QD 4.984 2.226 7.890 4.695 4.468 5.281 . 0 0 "[ . 1 . 2 .]" 1
191 1 11 SER HA 1 12 ARG H 3.614 3.000 4.000 3.559 3.502 3.595 . 0 0 "[ . 1 . 2 .]" 1
192 1 11 SER HA 1 12 ARG HA 3.877 . 5.852 4.707 4.654 4.749 . 0 0 "[ . 1 . 2 .]" 1
193 1 11 SER HA 1 13 TYR H 4.283 2.992 5.191 4.217 3.995 4.484 . 0 0 "[ . 1 . 2 .]" 1
194 1 11 SER HA 1 14 ARG H 4.181 2.903 5.071 3.756 3.483 4.366 . 0 0 "[ . 1 . 2 .]" 1
195 1 11 SER HA 1 14 ARG HA 4.162 . 6.704 5.546 5.074 5.901 . 0 0 "[ . 1 . 2 .]" 1
196 1 11 SER HA 1 14 ARG HB2 3.250 . 4.680 3.175 2.422 4.146 . 0 0 "[ . 1 . 2 .]" 1
197 1 11 SER HA 1 14 ARG HB3 3.458 . 5.056 3.363 2.965 3.921 . 0 0 "[ . 1 . 2 .]" 1
198 1 11 SER HA 1 14 ARG QD 4.153 2.435 5.870 3.772 3.424 3.983 . 0 0 "[ . 1 . 2 .]" 1
199 1 11 SER HA 1 14 ARG QG 4.057 2.451 5.419 4.677 2.380 4.971 0.071 9 0 "[ . 1 . 2 .]" 1
200 1 11 SER HB2 1 12 ARG HA 4.732 3.104 6.290 5.681 5.655 5.718 . 0 0 "[ . 1 . 2 .]" 1
201 1 11 SER HB2 1 12 ARG QB 4.775 3.100 6.413 5.487 5.445 5.544 . 0 0 "[ . 1 . 2 .]" 1
202 1 11 SER HB2 1 12 ARG QG 4.531 2.827 6.558 5.733 5.620 5.896 . 0 0 "[ . 1 . 2 .]" 1
203 1 11 SER HB2 1 14 ARG HB2 4.478 2.847 6.044 5.460 4.777 6.059 0.015 24 0 "[ . 1 . 2 .]" 1
204 1 11 SER HB2 1 14 ARG HB3 4.519 2.800 6.139 5.763 5.284 6.208 0.069 9 0 "[ . 1 . 2 .]" 1
205 1 11 SER HB2 1 14 ARG QD 4.805 3.213 6.573 5.631 5.280 5.835 . 0 0 "[ . 1 . 2 .]" 1
206 1 11 SER HB2 1 15 LYS QD 4.724 2.818 6.647 5.340 4.526 5.844 . 0 0 "[ . 1 . 2 .]" 1
207 1 11 SER HB2 1 15 LYS QE 4.174 . 6.677 5.306 4.158 5.893 . 0 0 "[ . 1 . 2 .]" 1
208 1 11 SER HB3 1 12 ARG HA 4.542 2.979 6.012 4.458 4.414 4.576 . 0 0 "[ . 1 . 2 .]" 1
209 1 11 SER HB3 1 12 ARG QB 4.391 . 7.087 3.927 3.866 4.014 . 0 0 "[ . 1 . 2 .]" 1
210 1 11 SER HB3 1 12 ARG QG 4.709 2.827 6.558 4.383 4.247 4.632 . 0 0 "[ . 1 . 2 .]" 1
211 1 11 SER HB3 1 14 ARG HB2 4.697 2.690 6.698 5.888 5.201 6.583 . 0 0 "[ . 1 . 2 .]" 1
212 1 11 SER HB3 1 14 ARG HB3 4.750 2.502 7.045 6.162 5.797 6.865 . 0 0 "[ . 1 . 2 .]" 1
213 1 12 ARG H 1 12 ARG HA 2.838 2.488 3.000 2.920 2.880 2.954 . 0 0 "[ . 1 . 2 .]" 1
214 1 12 ARG H 1 12 ARG QB 3.924 2.674 4.636 2.454 2.358 2.559 0.316 9 0 "[ . 1 . 2 .]" 1
215 1 12 ARG H 1 12 ARG QD 4.448 2.737 5.858 4.219 4.051 4.394 . 0 0 "[ . 1 . 2 .]" 1
216 1 12 ARG H 1 12 ARG QG 4.655 2.738 5.373 2.389 2.336 2.484 0.402 6 0 "[ . 1 . 2 .]" 1
217 1 12 ARG H 1 13 TYR H 4.458 2.373 4.637 2.387 2.299 2.488 0.074 21 0 "[ . 1 . 2 .]" 1
218 1 12 ARG H 1 14 ARG H 4.590 3.921 5.319 3.937 3.849 4.146 0.072 16 0 "[ . 1 . 2 .]" 1
219 1 12 ARG HA 1 13 TYR H 3.444 3.100 3.703 3.463 3.440 3.508 . 0 0 "[ . 1 . 2 .]" 1
220 1 12 ARG HA 1 13 TYR HA 4.470 2.787 6.166 4.677 4.645 4.707 . 0 0 "[ . 1 . 2 .]" 1
221 1 12 ARG HA 1 13 TYR QD 5.156 3.301 8.148 6.208 5.877 6.537 . 0 0 "[ . 1 . 2 .]" 1
222 1 12 ARG HA 1 15 LYS H 4.193 3.487 4.521 4.337 4.169 4.513 . 0 0 "[ . 1 . 2 .]" 1
223 1 12 ARG HA 1 15 LYS HB2 4.118 2.642 5.507 3.964 3.428 5.404 . 0 0 "[ . 1 . 2 .]" 1
224 1 12 ARG HA 1 15 LYS HB3 4.070 2.448 5.592 5.497 5.005 5.625 0.033 9 0 "[ . 1 . 2 .]" 1
225 1 12 ARG HA 1 15 LYS QE 4.187 2.318 6.166 5.138 3.850 5.564 . 0 0 "[ . 1 . 2 .]" 1
226 1 12 ARG HA 1 15 LYS HG3 4.730 2.763 6.653 5.485 2.874 6.437 . 0 0 "[ . 1 . 2 .]" 1
227 1 12 ARG QB 1 13 TYR H 4.220 3.067 4.578 3.589 3.566 3.603 . 0 0 "[ . 1 . 2 .]" 1
228 1 12 ARG QB 1 13 TYR HA 4.102 2.026 6.189 4.606 4.579 4.651 . 0 0 "[ . 1 . 2 .]" 1
229 1 12 ARG QB 1 13 TYR QD 7.000 . 7.500 6.103 5.982 6.223 . 0 0 "[ . 1 . 2 .]" 1
230 1 12 ARG QB 1 16 GLN QG 6.000 . 6.500 4.253 3.228 4.892 . 0 0 "[ . 1 . 2 .]" 1
231 1 12 ARG QG 1 13 TYR H 4.016 2.587 5.046 2.333 2.115 2.418 0.472 5 0 "[ . 1 . 2 .]" 1
232 1 12 ARG QG 1 13 TYR HA 4.487 3.147 5.830 3.150 3.082 3.285 0.065 7 0 "[ . 1 . 2 .]" 1
233 1 12 ARG QG 1 13 TYR QD 7.000 5.000 7.500 4.614 4.347 4.700 0.653 8 4 "[ * + 1 . 2 * -.]" 1
234 1 12 ARG QG 1 13 TYR QE 6.385 5.484 7.975 6.505 6.254 6.579 . 0 0 "[ . 1 . 2 .]" 1
235 1 12 ARG QG 1 14 ARG H 4.746 3.040 6.051 4.237 4.153 4.338 . 0 0 "[ . 1 . 2 .]" 1
236 1 12 ARG QG 1 16 GLN QG 5.500 . 6.000 4.330 4.064 4.515 . 0 0 "[ . 1 . 2 .]" 1
237 1 13 TYR H 1 13 TYR HA 2.863 2.698 3.000 2.948 2.931 2.960 . 0 0 "[ . 1 . 2 .]" 1
238 1 13 TYR H 1 13 TYR HB3 3.804 2.104 4.626 2.155 2.123 2.235 . 0 0 "[ . 1 . 2 .]" 1
239 1 13 TYR H 1 13 TYR QD 3.899 . 6.527 3.357 3.031 3.811 . 0 0 "[ . 1 . 2 .]" 1
240 1 13 TYR HA 1 14 ARG H 3.800 3.157 4.000 3.366 3.210 3.564 . 0 0 "[ . 1 . 2 .]" 1
241 1 13 TYR HA 1 14 ARG HA 4.459 2.807 6.016 4.717 4.549 4.969 . 0 0 "[ . 1 . 2 .]" 1
242 1 13 TYR HA 1 15 LYS H 5.476 4.013 5.873 5.282 4.701 5.739 . 0 0 "[ . 1 . 2 .]" 1
243 1 13 TYR HA 1 16 GLN H 4.908 3.445 5.218 4.093 3.435 4.672 0.010 21 0 "[ . 1 . 2 .]" 1
244 1 13 TYR HA 1 16 GLN HA 4.309 2.106 6.511 5.739 4.984 6.361 . 0 0 "[ . 1 . 2 .]" 1
245 1 13 TYR HA 1 16 GLN HB2 3.378 . 4.804 3.267 2.255 4.828 0.024 9 0 "[ . 1 . 2 .]" 1
246 1 13 TYR HA 1 16 GLN HB3 3.546 2.040 5.081 4.357 3.697 4.862 . 0 0 "[ . 1 . 2 .]" 1
247 1 13 TYR HA 1 16 GLN QG 4.326 2.550 6.012 3.058 2.177 3.934 0.373 14 0 "[ . 1 . 2 .]" 1
248 1 13 TYR HA 1 17 MET H 5.399 4.083 5.616 4.732 4.296 5.111 . 0 0 "[ . 1 . 2 .]" 1
249 1 13 TYR HB2 1 17 MET ME 5.180 3.964 6.487 4.908 4.195 5.336 . 0 0 "[ . 1 . 2 .]" 1
250 1 13 TYR HB3 1 16 GLN QG 4.608 2.535 6.643 5.487 4.764 5.951 . 0 0 "[ . 1 . 2 .]" 1
251 1 13 TYR HB3 1 17 MET ME 5.182 2.434 7.967 5.509 4.964 6.053 . 0 0 "[ . 1 . 2 .]" 1
252 1 13 TYR QD 1 14 ARG HA 4.269 2.305 7.240 3.438 3.009 3.840 . 0 0 "[ . 1 . 2 .]" 1
253 1 13 TYR QD 1 14 ARG HB2 4.369 2.830 5.910 3.483 2.835 4.806 . 0 0 "[ . 1 . 2 .]" 1
254 1 13 TYR QD 1 14 ARG HB3 5.078 3.730 6.465 4.791 4.097 5.636 . 0 0 "[ . 1 . 2 .]" 1
255 1 13 TYR QD 1 14 ARG QG 4.946 3.573 6.374 4.079 2.050 5.287 1.523 9 1 "[ . +1 . 2 .]" 1
256 1 13 TYR QD 1 16 GLN HB2 4.923 . 8.481 5.008 2.853 7.247 . 0 0 "[ . 1 . 2 .]" 1
257 1 13 TYR QD 1 16 GLN HB3 5.047 2.006 8.091 5.944 4.021 7.205 . 0 0 "[ . 1 . 2 .]" 1
258 1 13 TYR QD 1 16 GLN QG 5.247 3.443 8.078 5.214 4.142 6.158 . 0 0 "[ . 1 . 2 .]" 1
259 1 13 TYR QD 1 17 MET ME 5.509 4.093 6.846 3.211 2.469 3.885 1.624 5 19 "[* * +*** 1 ***********-*.]" 1
260 1 13 TYR QE 1 17 MET ME 5.065 . 8.147 2.530 1.708 3.502 0.284 5 0 "[ . 1 . 2 .]" 1
261 1 14 ARG H 1 14 ARG HA 2.888 2.688 3.000 2.917 2.748 2.993 . 0 0 "[ . 1 . 2 .]" 1
262 1 14 ARG H 1 14 ARG HB2 3.830 2.500 4.701 2.479 2.423 2.551 0.077 15 0 "[ . 1 . 2 .]" 1
263 1 14 ARG H 1 14 ARG HB3 4.404 2.830 5.396 2.896 2.739 3.670 0.091 5 0 "[ . 1 . 2 .]" 1
264 1 14 ARG H 1 14 ARG QD 4.260 2.552 5.769 4.568 4.450 4.757 . 0 0 "[ . 1 . 2 .]" 1
265 1 14 ARG H 1 15 LYS H 3.795 2.730 4.523 2.837 2.666 3.203 0.064 9 0 "[ . 1 . 2 .]" 1
266 1 14 ARG HA 1 15 LYS H 3.570 3.000 3.752 3.580 3.565 3.587 . 0 0 "[ . 1 . 2 .]" 1
267 1 14 ARG HA 1 15 LYS HA 4.126 2.662 5.597 4.863 4.805 4.899 . 0 0 "[ . 1 . 2 .]" 1
268 1 14 ARG HA 1 16 GLN H 4.939 3.947 5.100 4.585 4.236 4.945 . 0 0 "[ . 1 . 2 .]" 1
269 1 14 ARG HA 1 17 MET H 4.732 3.404 4.961 3.631 3.506 3.762 . 0 0 "[ . 1 . 2 .]" 1
270 1 14 ARG HA 1 17 MET HA 5.139 2.513 7.766 5.534 5.147 5.972 . 0 0 "[ . 1 . 2 .]" 1
271 1 14 ARG HA 1 17 MET HB2 4.411 2.855 5.872 3.786 2.890 4.521 . 0 0 "[ . 1 . 2 .]" 1
272 1 14 ARG HA 1 17 MET ME 5.587 3.721 7.496 3.630 2.715 4.892 1.006 23 6 "[ - . 1* . ** * + .]" 1
273 1 14 ARG HA 1 18 ALA H 5.519 3.627 6.002 5.429 4.487 5.878 . 0 0 "[ . 1 . 2 .]" 1
274 1 14 ARG HA 1 18 ALA MB 4.914 2.568 8.173 6.380 5.234 6.707 . 0 0 "[ . 1 . 2 .]" 1
275 1 14 ARG QD 1 15 LYS H 4.438 2.219 6.558 3.591 2.879 4.693 . 0 0 "[ . 1 . 2 .]" 1
276 1 15 LYS H 1 15 LYS HA 2.901 2.742 3.000 2.764 2.736 2.788 0.006 4 0 "[ . 1 . 2 .]" 1
277 1 15 LYS H 1 15 LYS HB2 3.807 2.433 4.363 2.648 2.365 3.596 0.068 8 0 "[ . 1 . 2 .]" 1
278 1 15 LYS H 1 15 LYS HB3 3.963 2.539 4.637 3.559 2.849 3.635 . 0 0 "[ . 1 . 2 .]" 1
279 1 15 LYS H 1 15 LYS QD 4.199 . 5.498 2.177 1.841 3.863 0.159 2 0 "[ . 1 . 2 .]" 1
280 1 15 LYS H 1 15 LYS QE 4.731 2.750 5.824 3.949 3.243 4.643 . 0 0 "[ . 1 . 2 .]" 1
281 1 15 LYS H 1 16 GLN H 4.502 3.013 4.704 3.015 2.955 3.104 0.058 11 0 "[ . 1 . 2 .]" 1
282 1 15 LYS H 1 16 GLN QG 5.385 4.085 6.000 4.666 4.143 4.882 . 0 0 "[ . 1 . 2 .]" 1
283 1 15 LYS H 1 17 MET H 5.222 3.285 5.685 4.396 4.160 4.784 . 0 0 "[ . 1 . 2 .]" 1
284 1 15 LYS HA 1 16 GLN H 3.378 3.000 3.707 3.577 3.554 3.589 . 0 0 "[ . 1 . 2 .]" 1
285 1 15 LYS HA 1 16 GLN HA 3.703 . 5.663 4.930 4.885 4.973 . 0 0 "[ . 1 . 2 .]" 1
286 1 15 LYS HA 1 16 GLN QG 5.605 4.492 6.739 5.451 4.950 5.574 . 0 0 "[ . 1 . 2 .]" 1
287 1 15 LYS HA 1 17 MET H 5.240 3.935 5.345 4.155 3.916 4.808 0.019 1 0 "[ . 1 . 2 .]" 1
288 1 15 LYS HA 1 18 ALA H 5.057 3.757 5.074 3.896 3.759 4.019 . 0 0 "[ . 1 . 2 .]" 1
289 1 15 LYS HA 1 18 ALA MB 4.211 2.377 6.083 3.592 3.084 3.917 . 0 0 "[ . 1 . 2 .]" 1
290 1 15 LYS QD 1 16 GLN H 4.867 3.397 5.844 4.015 3.205 4.774 0.192 19 0 "[ . 1 . 2 .]" 1
291 1 15 LYS QD 1 17 MET H 5.363 3.625 6.532 5.645 5.157 5.866 . 0 0 "[ . 1 . 2 .]" 1
292 1 16 GLN H 1 16 GLN HA 2.700 2.566 3.000 2.767 2.747 2.806 . 0 0 "[ . 1 . 2 .]" 1
293 1 16 GLN H 1 16 GLN HB2 3.903 2.545 4.768 2.696 2.500 3.630 0.045 15 0 "[ . 1 . 2 .]" 1
294 1 16 GLN H 1 16 GLN HB3 3.862 2.449 4.803 3.447 2.402 3.651 0.047 14 0 "[ . 1 . 2 .]" 1
295 1 16 GLN H 1 16 GLN QG 4.273 2.994 5.165 2.282 2.229 2.493 0.765 24 25 [*************-*********+*] 1
296 1 16 GLN H 1 17 MET H 4.274 2.500 5.144 2.947 2.884 3.060 . 0 0 "[ . 1 . 2 .]" 1
297 1 16 GLN H 1 18 ALA H 6.079 4.156 6.318 5.232 4.926 5.384 . 0 0 "[ . 1 . 2 .]" 1
298 1 16 GLN HA 1 17 MET H 3.475 3.000 3.712 3.554 3.531 3.585 . 0 0 "[ . 1 . 2 .]" 1
299 1 16 GLN HA 1 17 MET HA 3.837 . 5.984 4.946 4.911 4.981 . 0 0 "[ . 1 . 2 .]" 1
300 1 16 GLN HA 1 18 ALA H 5.041 3.921 5.226 5.104 4.740 5.241 0.015 1 0 "[ . 1 . 2 .]" 1
301 1 16 GLN HA 1 19 VAL H 4.469 3.350 4.587 3.729 3.556 3.835 . 0 0 "[ . 1 . 2 .]" 1
302 1 16 GLN HA 1 19 VAL HB 3.151 . 4.863 2.346 2.156 3.082 . 0 0 "[ . 1 . 2 .]" 1
303 1 16 GLN HA 1 19 VAL QG 5.009 3.820 5.922 2.836 2.738 2.950 1.082 1 25 [+-***********************] 1
304 1 16 GLN QG 1 17 MET HA 4.879 2.707 7.067 5.397 2.880 5.865 . 0 0 "[ . 1 . 2 .]" 1
305 1 16 GLN QG 1 19 VAL QG 5.585 3.758 7.441 4.282 3.522 4.961 0.236 1 0 "[ . 1 . 2 .]" 1
306 1 17 MET H 1 17 MET HA 2.860 2.537 3.000 2.765 2.750 2.796 . 0 0 "[ . 1 . 2 .]" 1
307 1 17 MET H 1 17 MET HB2 4.029 2.532 4.845 2.577 2.387 2.794 0.145 7 0 "[ . 1 . 2 .]" 1
308 1 17 MET H 1 17 MET HB3 3.983 2.187 4.483 3.598 2.702 3.645 . 0 0 "[ . 1 . 2 .]" 1
309 1 17 MET H 1 18 ALA H 4.377 3.344 4.747 3.327 3.254 3.349 0.090 14 0 "[ . 1 . 2 .]" 1
310 1 17 MET H 1 19 VAL H 5.145 3.514 5.704 4.542 4.433 4.636 . 0 0 "[ . 1 . 2 .]" 1
311 1 17 MET HA 1 18 ALA H 3.788 3.246 3.880 3.568 3.558 3.591 . 0 0 "[ . 1 . 2 .]" 1
312 1 17 MET HA 1 18 ALA HA 3.278 . 7.137 4.843 4.817 4.928 . 0 0 "[ . 1 . 2 .]" 1
313 1 17 MET HA 1 18 ALA MB 5.500 . 6.000 5.037 5.015 5.045 . 0 0 "[ . 1 . 2 .]" 1
314 1 17 MET HA 1 19 VAL H 4.723 3.294 5.053 4.853 4.643 4.930 . 0 0 "[ . 1 . 2 .]" 1
315 1 17 MET HA 1 20 LYS H 4.752 3.516 5.090 3.760 3.675 3.825 . 0 0 "[ . 1 . 2 .]" 1
316 1 17 MET HA 1 20 LYS HA 5.500 . 6.000 6.013 5.961 6.023 0.023 21 0 "[ . 1 . 2 .]" 1
317 1 17 MET HA 1 20 LYS HB2 3.535 2.012 5.058 3.561 3.371 5.065 0.007 20 0 "[ . 1 . 2 .]" 1
318 1 17 MET HA 1 20 LYS HB3 3.875 2.157 5.625 5.205 4.754 5.394 . 0 0 "[ . 1 . 2 .]" 1
319 1 17 MET HA 1 20 LYS QD 4.148 2.869 5.504 4.370 3.012 4.613 . 0 0 "[ . 1 . 2 .]" 1
320 1 17 MET HA 1 20 LYS HG3 4.029 2.381 5.728 4.156 2.940 4.666 . 0 0 "[ . 1 . 2 .]" 1
321 1 17 MET HB2 1 18 ALA HA 3.967 2.545 5.532 4.411 4.122 5.565 0.033 9 0 "[ . 1 . 2 .]" 1
322 1 17 MET HB2 1 18 ALA MB 6.872 4.000 7.372 3.877 3.698 5.198 0.302 11 0 "[ . 1 . 2 .]" 1
323 1 17 MET HB2 1 20 LYS QE 4.771 4.158 5.576 4.763 4.093 5.016 0.065 9 0 "[ . 1 . 2 .]" 1
324 1 17 MET HB3 1 18 ALA HA 5.500 . 6.000 4.175 3.854 4.436 . 0 0 "[ . 1 . 2 .]" 1
325 1 17 MET HB3 1 18 ALA MB 3.836 . 6.896 4.406 3.798 4.677 . 0 0 "[ . 1 . 2 .]" 1
326 1 17 MET HB3 1 20 LYS QE 4.116 3.178 5.120 4.486 3.845 4.614 . 0 0 "[ . 1 . 2 .]" 1
327 1 18 ALA H 1 18 ALA HA 2.749 2.715 3.000 2.754 2.722 2.763 . 0 0 "[ . 1 . 2 .]" 1
328 1 18 ALA H 1 18 ALA MB 4.088 2.820 4.364 2.250 2.168 2.276 0.652 9 25 [********+************-***] 1
329 1 18 ALA H 1 19 VAL H 3.825 3.093 4.059 3.103 3.080 3.156 0.013 1 0 "[ . 1 . 2 .]" 1
330 1 18 ALA HA 1 19 VAL H 3.781 3.000 4.000 3.565 3.562 3.571 . 0 0 "[ . 1 . 2 .]" 1
331 1 18 ALA HA 1 19 VAL HA 3.718 . 6.612 4.932 4.907 4.950 . 0 0 "[ . 1 . 2 .]" 1
332 1 18 ALA HA 1 19 VAL HB 5.000 . 5.500 5.587 5.577 5.601 0.101 23 0 "[ . 1 . 2 .]" 1
333 1 18 ALA HA 1 19 VAL QG 3.609 . 7.197 5.030 5.010 5.063 . 0 0 "[ . 1 . 2 .]" 1
334 1 18 ALA MB 1 19 VAL H 3.978 2.747 4.509 2.216 2.105 2.393 0.642 15 15 "[* -***** * ** + *** * .]" 1
335 1 18 ALA MB 1 19 VAL HA 7.350 4.500 7.850 3.740 3.675 3.761 0.825 9 25 [********+**-*************] 1
336 1 18 ALA MB 1 19 VAL QG 7.365 4.000 7.865 3.421 3.332 3.594 0.668 15 23 "[* ********-** +**********]" 1
337 1 19 VAL H 1 19 VAL HA 2.897 2.655 3.044 2.748 2.741 2.761 . 0 0 "[ . 1 . 2 .]" 1
338 1 19 VAL H 1 19 VAL HB 3.673 2.481 4.084 2.404 2.386 2.421 0.095 23 0 "[ . 1 . 2 .]" 1
339 1 19 VAL H 1 19 VAL QG 4.721 3.298 4.794 2.424 2.389 2.524 0.909 12 25 [***********+*-***********] 1
340 1 19 VAL H 1 20 LYS H 3.972 3.206 4.245 3.149 3.122 3.162 0.084 2 0 "[ . 1 . 2 .]" 1
341 1 19 VAL HA 1 20 LYS H 3.246 2.846 3.607 3.601 3.597 3.607 0.000 23 0 "[ . 1 . 2 .]" 1
342 1 19 VAL HA 1 20 LYS HA 4.075 . 6.256 4.683 4.630 4.749 . 0 0 "[ . 1 . 2 .]" 1
343 1 19 VAL HA 1 20 LYS HG3 4.788 2.982 6.494 4.987 4.693 6.259 . 0 0 "[ . 1 . 2 .]" 1
344 1 19 VAL HB 1 20 LYS H 3.478 2.570 3.987 2.552 2.539 2.595 0.031 8 0 "[ . 1 . 2 .]" 1
345 1 19 VAL HB 1 20 LYS HA 3.937 2.357 5.602 4.787 4.727 4.842 . 0 0 "[ . 1 . 2 .]" 1
346 1 19 VAL QG 1 20 LYS HA 4.507 2.291 6.622 3.114 2.998 3.213 . 0 0 "[ . 1 . 2 .]" 1
347 1 19 VAL QG 1 20 LYS QE 7.000 . 7.500 3.921 3.599 4.255 . 0 0 "[ . 1 . 2 .]" 1
348 1 19 VAL QG 1 20 LYS HG2 4.582 2.469 6.596 2.832 2.598 3.825 . 0 0 "[ . 1 . 2 .]" 1
349 1 19 VAL QG 1 20 LYS HG3 4.034 . 6.392 2.458 1.914 4.837 . 0 0 "[ . 1 . 2 .]" 1
350 1 20 LYS H 1 20 LYS HA 3.112 2.801 3.225 2.920 2.871 2.950 . 0 0 "[ . 1 . 2 .]" 1
351 1 20 LYS H 1 20 LYS HB2 3.692 2.493 4.397 2.696 2.558 3.634 . 0 0 "[ . 1 . 2 .]" 1
352 1 20 LYS H 1 20 LYS HB3 3.722 2.648 4.400 3.603 2.729 3.670 . 0 0 "[ . 1 . 2 .]" 1
353 1 20 LYS H 1 20 LYS QD 4.923 3.072 5.977 3.930 3.783 4.098 . 0 0 "[ . 1 . 2 .]" 1
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