NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
399316 |
1u2n   |
6268 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1u2n
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 530
_Distance_constraint_stats_list.Viol_count 3086
_Distance_constraint_stats_list.Viol_total 23315.166
_Distance_constraint_stats_list.Viol_max 5.900
_Distance_constraint_stats_list.Viol_rms 0.4242
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1100
_Distance_constraint_stats_list.Viol_average_violations_only 0.3778
_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 ALA 3.717 0.169 16 0 "[ . 1 . 2]"
1 2 THR 6.837 0.296 11 0 "[ . 1 . 2]"
1 3 GLY 2.618 0.206 17 0 "[ . 1 . 2]"
1 4 PRO 3.354 0.179 17 0 "[ . 1 . 2]"
1 5 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ASP 3.937 0.504 18 1 "[ . 1 . + 2]"
1 8 PRO 12.769 0.512 11 2 "[ . - 1+ . 2]"
1 9 GLU 6.782 0.188 19 0 "[ . 1 . 2]"
1 10 LYS 8.074 0.504 18 1 "[ . 1 . + 2]"
1 11 ARG 144.402 5.900 17 20 [******-*********+***]
1 12 LYS 7.587 0.212 19 0 "[ . 1 . 2]"
1 13 LEU 3.951 0.188 19 0 "[ . 1 . 2]"
1 14 ILE 122.311 4.239 14 20 [*******-*****+******]
1 15 GLN 171.490 4.484 19 20 [*******-**********+*]
1 16 GLN 6.305 0.405 13 0 "[ . 1 . 2]"
1 17 GLN 6.046 0.253 10 0 "[ . 1 . 2]"
1 18 LEU 29.140 1.042 19 13 "[ * .* *1*******-+*]"
1 19 VAL 12.664 0.717 3 18 "[**+**********-** **]"
1 20 LEU 3.486 0.188 14 0 "[ . 1 . 2]"
1 21 LEU 9.112 0.299 18 0 "[ . 1 . 2]"
1 22 LEU 9.824 0.299 18 0 "[ . 1 . 2]"
1 23 HIS 12.212 0.717 3 18 "[**+**********-** **]"
1 24 ALA 0.081 0.042 4 0 "[ . 1 . 2]"
1 25 HIS 1.704 0.143 11 0 "[ . 1 . 2]"
1 26 LYS 5.022 0.160 14 0 "[ . 1 . 2]"
1 27 CYS 0.475 0.094 17 0 "[ . 1 . 2]"
1 28 GLN 8.138 0.926 10 8 "[** ** + * .* -2]"
1 29 ARG 5.529 0.281 1 0 "[ . 1 . 2]"
1 30 ARG 7.546 0.440 7 0 "[ . 1 . 2]"
1 31 GLU 63.020 5.057 17 20 [******-*********+***]
1 32 GLN 16.673 1.050 15 20 [**************+*-***]
1 33 ALA 1.362 0.102 5 0 "[ . 1 . 2]"
1 34 ASN 14.972 2.527 7 5 "[ * . +**1 .* 2]"
1 35 GLY 10.402 1.785 15 8 "[ *- . ** 1 * +* * 2]"
1 36 GLU 148.972 3.565 1 20 [+*********-*********]
1 37 VAL 115.563 5.057 17 19 "[*******-***** **+***]"
1 38 ARG 125.015 3.565 1 20 [+*********-*********]
1 39 ALA 60.651 2.782 3 20 [**+***************-*]
1 40 CYS 86.755 4.947 17 19 "[-**** **********+***]"
1 41 SER 34.216 2.782 3 17 "[**+*.****1*** ***-**]"
1 45 CYS 13.415 0.766 11 18 "[***** ****+-*** ****]"
1 46 ARG 13.938 0.766 11 18 "[***** ****+-*** ****]"
1 47 THR 2.476 0.148 13 0 "[ . 1 . 2]"
1 48 MET 8.441 0.461 19 0 "[ . 1 . 2]"
1 49 LYS 44.960 2.516 14 19 "[******** ****+****-*]"
1 50 ASN 5.054 0.148 13 0 "[ . 1 . 2]"
1 51 VAL 7.681 0.309 7 0 "[ . 1 . 2]"
1 52 LEU 2.115 0.077 20 0 "[ . 1 . 2]"
1 53 ASN 2.139 0.103 12 0 "[ . 1 . 2]"
1 54 HIS 8.737 0.469 7 0 "[ . 1 . 2]"
1 55 MET 7.466 0.580 7 3 "[ . + -1* . 2]"
1 56 THR 1.523 0.103 12 0 "[ . 1 . 2]"
1 57 HIS 0.441 0.047 19 0 "[ . 1 . 2]"
1 58 CYS 7.551 0.469 7 0 "[ . 1 . 2]"
1 59 GLN 3.449 0.367 12 0 "[ . 1 . 2]"
1 60 ALA 26.016 1.083 11 20 [**-*******+*********]
1 62 LYS 20.453 1.083 11 20 [**-*******+*********]
1 63 ALA 0.217 0.043 2 0 "[ . 1 . 2]"
1 64 CYS 11.862 0.607 20 1 "[ . 1 . +]"
1 65 GLN 11.036 0.607 20 1 "[ . 1 . +]"
1 66 VAL 1.589 0.111 15 0 "[ . 1 . 2]"
1 67 ALA 2.482 0.107 5 0 "[ . 1 . 2]"
1 68 HIS 2.341 0.101 20 0 "[ . 1 . 2]"
1 69 CYS 6.097 0.165 16 0 "[ . 1 . 2]"
1 70 ALA 3.340 0.140 7 0 "[ . 1 . 2]"
1 71 SER 0.834 0.103 9 0 "[ . 1 . 2]"
1 72 SER 9.667 0.580 7 3 "[ . + -1* . 2]"
1 73 ARG 20.840 0.973 9 20 [***-****+***********]
1 74 GLN 0.817 0.103 9 0 "[ . 1 . 2]"
1 75 ILE 44.652 1.435 18 17 "[* ***-***1****** +**]"
1 76 ILE 40.701 0.973 9 20 [*****-**+***********]
1 77 SER 4.881 0.174 20 0 "[ . 1 . 2]"
1 78 HIS 0.086 0.028 13 0 "[ . 1 . 2]"
1 79 TRP 15.617 0.808 9 8 "[ * .* +1** .**- 2]"
1 80 LYS 12.162 0.390 19 0 "[ . 1 . 2]"
1 81 ASN 1.570 0.085 14 0 "[ . 1 . 2]"
1 82 CYS 0.004 0.002 2 0 "[ . 1 . 2]"
1 83 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 ARG 76.966 3.498 9 20 [******-*+***********]
1 86 ASP 13.723 0.985 20 15 "[** ** -* 1****** **+]"
1 87 CYS 23.703 2.432 4 8 "[* +. * *1* **. -]"
1 88 PRO 154.894 5.900 17 20 [**********-*****+***]
1 89 VAL 141.099 4.239 14 20 [**********-**+******]
1 90 CYS 27.971 3.498 9 16 "[ ** ****+**** *** *-]"
1 91 LEU 2.485 0.145 17 0 "[ . 1 . 2]"
1 92 PRO 105.931 4.484 19 20 [**-***************+*]
1 93 LEU 31.008 1.042 19 13 "[ - * * *1****** *+*]"
1 94 LYS 44.135 2.668 19 16 "[ -* ****** * *****+*]"
1 95 ASN 0.361 0.100 6 0 "[ . 1 . 2]"
1 96 ALA 13.800 0.925 2 15 "[*+-*** * ** **. ****]"
1 97 SER 1.882 0.210 10 0 "[ . 1 . 2]"
1 98 ASP 1.111 0.106 15 0 "[ . 1 . 2]"
1 99 LYS 3.359 0.210 10 0 "[ . 1 . 2]"
1 100 ARG 0.365 0.055 12 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 ALA HA 1 2 THR MG . . 3.500 3.573 3.547 3.598 0.098 16 0 "[ . 1 . 2]" 1
2 1 1 ALA MB 1 4 PRO HD2 . . 4.500 4.613 4.557 4.669 0.169 16 0 "[ . 1 . 2]" 1
3 1 2 THR H 1 2 THR HA . . 2.700 2.920 2.891 2.996 0.296 11 0 "[ . 1 . 2]" 1
4 1 2 THR H 1 2 THR HB . . 3.500 3.504 3.013 3.562 0.062 18 0 "[ . 1 . 2]" 1
5 1 2 THR HA 1 2 THR MG . . 3.500 2.451 2.301 3.264 . 0 0 "[ . 1 . 2]" 1
6 1 2 THR HA 1 3 GLY H . . 4.500 3.272 2.561 3.508 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLY H 1 3 GLY HA2 . . 2.700 2.705 2.215 2.906 0.206 17 0 "[ . 1 . 2]" 1
8 1 3 GLY H 1 4 PRO HD2 . . 5.500 4.459 4.215 4.665 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLY HA2 1 4 PRO HD2 . . 2.700 2.588 2.266 2.879 0.179 17 0 "[ . 1 . 2]" 1
10 1 3 GLY HA2 1 4 PRO HD3 . . 2.700 2.503 2.312 2.738 0.038 4 0 "[ . 1 . 2]" 1
11 1 4 PRO HG2 1 5 THR HA . . 5.500 4.562 4.077 5.377 . 0 0 "[ . 1 . 2]" 1
12 1 6 ALA H 1 7 ASP QB . . 4.500 3.964 3.384 4.430 . 0 0 "[ . 1 . 2]" 1
13 1 6 ALA MB 1 7 ASP H . . 4.500 3.370 2.710 3.796 . 0 0 "[ . 1 . 2]" 1
14 1 7 ASP H 1 7 ASP HA . . 2.700 2.815 2.258 2.993 0.293 20 0 "[ . 1 . 2]" 1
15 1 7 ASP H 1 8 PRO HD3 . . 5.500 3.971 2.609 4.920 . 0 0 "[ . 1 . 2]" 1
16 1 7 ASP HA 1 8 PRO HD2 . . 3.500 2.735 2.491 3.145 . 0 0 "[ . 1 . 2]" 1
17 1 7 ASP HA 1 8 PRO HD3 . . 2.700 2.248 2.051 2.744 0.044 17 0 "[ . 1 . 2]" 1
18 1 7 ASP QB 1 8 PRO HD3 . . 4.500 3.981 2.710 4.178 . 0 0 "[ . 1 . 2]" 1
19 1 7 ASP QB 1 9 GLU H . . 5.500 3.991 3.216 4.546 . 0 0 "[ . 1 . 2]" 1
20 1 7 ASP QB 1 10 LYS H . . 5.500 3.340 2.984 4.290 . 0 0 "[ . 1 . 2]" 1
21 1 7 ASP QB 1 10 LYS HB2 . . 3.500 2.826 2.325 4.004 0.504 18 1 "[ . 1 . + 2]" 1
22 1 8 PRO HA 1 9 GLU H . . 3.500 3.576 3.523 3.624 0.124 18 0 "[ . 1 . 2]" 1
23 1 8 PRO HA 1 11 ARG QB . . 2.700 2.714 2.651 2.757 0.057 7 0 "[ . 1 . 2]" 1
24 1 8 PRO HA 1 11 ARG HD2 . . 4.500 4.562 4.346 4.638 0.138 20 0 "[ . 1 . 2]" 1
25 1 8 PRO HA 1 11 ARG HG2 . . 2.700 2.235 2.104 2.397 . 0 0 "[ . 1 . 2]" 1
26 1 8 PRO HB3 1 9 GLU HA . . 5.500 5.118 4.945 5.303 . 0 0 "[ . 1 . 2]" 1
27 1 8 PRO HB3 1 11 ARG HG2 . . 4.500 4.493 4.376 4.566 0.066 12 0 "[ . 1 . 2]" 1
28 1 8 PRO HB3 1 12 LYS HG3 . . 5.500 5.461 5.143 5.635 0.135 12 0 "[ . 1 . 2]" 1
29 1 8 PRO HD3 1 9 GLU H . . 4.500 4.222 3.954 4.503 0.003 18 0 "[ . 1 . 2]" 1
30 1 8 PRO HD3 1 10 LYS H . . 5.500 5.525 5.431 5.586 0.086 10 0 "[ . 1 . 2]" 1
31 1 8 PRO QG 1 11 ARG QB . . 4.500 4.911 4.720 5.012 0.512 11 2 "[ . - 1+ . 2]" 1
32 1 9 GLU H 1 10 LYS H . . 2.700 2.572 2.467 2.703 0.003 11 0 "[ . 1 . 2]" 1
33 1 9 GLU H 1 10 LYS HB2 . . 4.500 4.585 4.517 4.622 0.122 1 0 "[ . 1 . 2]" 1
34 1 9 GLU H 1 12 LYS HD2 . . 5.500 5.555 5.088 5.613 0.113 1 0 "[ . 1 . 2]" 1
35 1 9 GLU HA 1 10 LYS H . . 3.500 3.517 3.487 3.542 0.042 20 0 "[ . 1 . 2]" 1
36 1 9 GLU HA 1 12 LYS H . . 4.500 3.716 3.411 3.917 . 0 0 "[ . 1 . 2]" 1
37 1 9 GLU HA 1 12 LYS HE2 . . 4.500 3.678 2.003 4.562 0.062 12 0 "[ . 1 . 2]" 1
38 1 9 GLU HB2 1 13 LEU H . . 5.500 5.460 4.790 5.688 0.188 19 0 "[ . 1 . 2]" 1
39 1 9 GLU HG3 1 10 LYS H . . 5.500 4.349 2.198 5.095 . 0 0 "[ . 1 . 2]" 1
40 1 10 LYS H 1 11 ARG H . . 4.500 2.596 2.465 2.668 . 0 0 "[ . 1 . 2]" 1
41 1 10 LYS H 1 12 LYS HG2 . . 5.500 5.529 5.193 5.603 0.103 15 0 "[ . 1 . 2]" 1
42 1 10 LYS H 1 13 LEU H . . 5.500 4.819 4.606 5.003 . 0 0 "[ . 1 . 2]" 1
43 1 10 LYS H 1 13 LEU MD1 . . 5.500 5.380 4.901 5.570 0.070 17 0 "[ . 1 . 2]" 1
44 1 10 LYS H 1 14 ILE H . . 5.500 5.656 5.530 5.758 0.258 4 0 "[ . 1 . 2]" 1
45 1 11 ARG H 1 11 ARG HD2 . . 5.500 3.664 2.510 4.552 . 0 0 "[ . 1 . 2]" 1
46 1 11 ARG H 1 12 LYS H . . 4.500 3.069 2.912 3.201 . 0 0 "[ . 1 . 2]" 1
47 1 11 ARG H 1 14 ILE H . . 5.500 4.760 4.605 4.854 . 0 0 "[ . 1 . 2]" 1
48 1 11 ARG H 1 14 ILE MD . . 5.500 5.582 5.539 5.626 0.126 12 0 "[ . 1 . 2]" 1
49 1 11 ARG HA 1 12 LYS H . . 3.500 3.548 3.534 3.559 0.059 6 0 "[ . 1 . 2]" 1
50 1 11 ARG HA 1 12 LYS HG2 . . 5.500 5.595 5.508 5.712 0.212 19 0 "[ . 1 . 2]" 1
51 1 11 ARG HA 1 14 ILE HB . . 4.500 4.053 3.411 4.516 0.016 15 0 "[ . 1 . 2]" 1
52 1 11 ARG HA 1 14 ILE MD . . 5.500 4.716 4.309 5.137 . 0 0 "[ . 1 . 2]" 1
53 1 11 ARG HA 1 14 ILE MG . . 5.500 2.601 2.169 2.806 . 0 0 "[ . 1 . 2]" 1
54 1 11 ARG HA 1 15 GLN HG2 . . 4.500 4.621 4.563 4.666 0.166 18 0 "[ . 1 . 2]" 1
55 1 11 ARG HA 1 88 PRO QB . . 2.700 5.943 3.665 8.574 5.874 17 20 [******-*********+***] 1
56 1 11 ARG HA 1 88 PRO QG . . 3.500 6.611 4.396 9.400 5.900 17 20 [******-*********+***] 1
57 1 11 ARG QB 1 12 LYS H . . 2.700 2.302 2.195 2.598 . 0 0 "[ . 1 . 2]" 1
58 1 11 ARG HG2 1 12 LYS H . . 4.500 4.165 3.996 4.412 . 0 0 "[ . 1 . 2]" 1
59 1 11 ARG HG2 1 14 ILE MG . . 5.500 5.363 5.034 5.529 0.029 17 0 "[ . 1 . 2]" 1
60 1 12 LYS H 1 12 LYS HG2 . . 4.500 2.152 2.091 2.288 . 0 0 "[ . 1 . 2]" 1
61 1 12 LYS H 1 12 LYS HG3 . . 5.500 2.106 1.928 2.444 . 0 0 "[ . 1 . 2]" 1
62 1 12 LYS H 1 13 LEU H . . 4.500 2.952 2.803 3.108 . 0 0 "[ . 1 . 2]" 1
63 1 12 LYS H 1 14 ILE H . . 4.500 4.440 4.240 4.527 0.027 1 0 "[ . 1 . 2]" 1
64 1 12 LYS HB2 1 13 LEU HA . . 4.500 3.938 3.806 4.148 . 0 0 "[ . 1 . 2]" 1
65 1 12 LYS HB2 1 13 LEU MD2 . . 4.500 3.204 2.791 3.844 . 0 0 "[ . 1 . 2]" 1
66 1 12 LYS HD2 1 13 LEU H . . 4.500 4.015 3.809 4.297 . 0 0 "[ . 1 . 2]" 1
67 1 12 LYS HD2 1 13 LEU HA . . 5.500 5.519 5.046 5.668 0.168 18 0 "[ . 1 . 2]" 1
68 1 12 LYS HD2 1 13 LEU MD2 . . 3.500 3.428 3.015 3.582 0.082 8 0 "[ . 1 . 2]" 1
69 1 12 LYS HG3 1 13 LEU H . . 5.500 2.565 1.966 2.849 . 0 0 "[ . 1 . 2]" 1
70 1 13 LEU H 1 14 ILE H . . 4.500 2.868 2.811 2.916 . 0 0 "[ . 1 . 2]" 1
71 1 13 LEU H 1 14 ILE HA . . 5.500 5.453 5.392 5.492 . 0 0 "[ . 1 . 2]" 1
72 1 13 LEU HA 1 17 GLN H . . 4.500 4.109 3.804 4.378 . 0 0 "[ . 1 . 2]" 1
73 1 13 LEU MD2 1 14 ILE H . . 5.500 4.757 4.596 4.977 . 0 0 "[ . 1 . 2]" 1
74 1 14 ILE H 1 14 ILE MD . . 3.500 4.063 3.915 4.227 0.727 18 13 "[* ** -***** ** + *]" 1
75 1 14 ILE H 1 15 GLN H . . 2.700 2.763 2.726 2.818 0.118 4 0 "[ . 1 . 2]" 1
76 1 14 ILE HA 1 16 GLN H . . 5.500 4.296 4.132 4.476 . 0 0 "[ . 1 . 2]" 1
77 1 14 ILE HB 1 15 GLN H . . 3.500 3.600 3.501 3.699 0.199 18 0 "[ . 1 . 2]" 1
78 1 14 ILE HB 1 89 VAL HB . . 5.500 8.924 7.761 9.739 4.239 14 20 [*******-*****+******] 1
79 1 14 ILE MD 1 75 ILE MD . . 3.500 3.532 3.014 4.698 1.198 9 3 "[ . +1 . * -]" 1
80 1 14 ILE MD 1 75 ILE MG . . 3.500 3.058 2.644 3.351 . 0 0 "[ . 1 . 2]" 1
81 1 14 ILE HG12 1 18 LEU H . . 5.500 5.000 4.727 5.228 . 0 0 "[ . 1 . 2]" 1
82 1 14 ILE HG12 1 75 ILE H . . 5.500 5.192 4.578 5.847 0.347 15 0 "[ . 1 . 2]" 1
83 1 14 ILE HG13 1 18 LEU H . . 5.500 5.455 5.153 5.584 0.084 14 0 "[ . 1 . 2]" 1
84 1 14 ILE MG 1 15 GLN H . . 3.500 2.145 2.044 2.256 . 0 0 "[ . 1 . 2]" 1
85 1 14 ILE MG 1 75 ILE MD . . 3.500 4.016 3.333 4.935 1.435 18 9 "[* .-* *1* ** + *]" 1
86 1 14 ILE MG 1 89 VAL HB . . 4.500 5.442 4.418 6.181 1.681 14 16 "[ ***** **-**+.*****]" 1
87 1 15 GLN H 1 89 VAL HB . . 4.500 6.889 6.310 7.414 2.914 17 20 [*******-********+***] 1
88 1 15 GLN HA 1 17 GLN H . . 4.500 4.345 4.232 4.455 . 0 0 "[ . 1 . 2]" 1
89 1 15 GLN HA 1 75 ILE HB . . 5.500 5.676 4.935 6.207 0.707 1 5 "[+ . *- 1* * 2]" 1
90 1 15 GLN HA 1 89 VAL MG1 . . 4.500 2.650 2.118 3.420 . 0 0 "[ . 1 . 2]" 1
91 1 15 GLN HA 1 89 VAL QG . . 3.500 2.458 1.995 3.061 . 0 0 "[ . 1 . 2]" 1
92 1 15 GLN HA 1 92 PRO QG . . 4.500 7.205 5.168 8.984 4.484 19 20 [******-***********+*] 1
93 1 15 GLN QB 1 88 PRO QB . . 3.500 4.696 4.015 5.260 1.760 4 20 [***+******-*********] 1
94 1 15 GLN QB 1 89 VAL MG1 . . 5.500 2.330 2.119 2.682 . 0 0 "[ . 1 . 2]" 1
95 1 15 GLN QB 1 89 VAL QG . . 3.500 1.912 1.831 2.093 . 0 0 "[ . 1 . 2]" 1
96 1 15 GLN QB 1 92 PRO QG . . 3.500 5.026 3.052 6.749 3.249 19 18 "[**-*** **********+*]" 1
97 1 15 GLN HG2 1 16 GLN H . . 4.500 3.050 2.665 4.238 . 0 0 "[ . 1 . 2]" 1
98 1 15 GLN HG2 1 19 VAL MG2 . . 5.500 5.250 4.848 5.543 0.043 17 0 "[ . 1 . 2]" 1
99 1 15 GLN HG2 1 89 VAL MG1 . . 5.500 4.863 4.565 5.294 . 0 0 "[ . 1 . 2]" 1
100 1 15 GLN HG2 1 89 VAL QG . . 4.500 3.873 3.538 4.168 . 0 0 "[ . 1 . 2]" 1
101 1 15 GLN HG3 1 16 GLN HB2 . . 3.500 3.641 3.451 3.905 0.405 13 0 "[ . 1 . 2]" 1
102 1 15 GLN HG3 1 16 GLN HB3 . . 4.500 4.547 4.464 4.596 0.096 13 0 "[ . 1 . 2]" 1
103 1 15 GLN HG3 1 89 VAL MG1 . . 5.500 4.444 4.121 4.813 . 0 0 "[ . 1 . 2]" 1
104 1 15 GLN HG3 1 89 VAL QG . . 4.500 3.893 3.630 4.176 . 0 0 "[ . 1 . 2]" 1
105 1 16 GLN H 1 16 GLN HB3 . . 3.500 2.375 2.230 2.570 . 0 0 "[ . 1 . 2]" 1
106 1 16 GLN H 1 17 GLN HG2 . . 4.500 4.562 4.320 4.753 0.253 10 0 "[ . 1 . 2]" 1
107 1 16 GLN HA 1 19 VAL HB . . 2.700 2.544 2.353 2.727 0.027 12 0 "[ . 1 . 2]" 1
108 1 16 GLN HA 1 19 VAL MG1 . . 4.500 3.822 3.597 4.012 . 0 0 "[ . 1 . 2]" 1
109 1 16 GLN HA 1 19 VAL MG2 . . 3.500 3.442 2.901 3.566 0.066 15 0 "[ . 1 . 2]" 1
110 1 17 GLN H 1 17 GLN HB3 . . 3.500 3.603 3.459 3.695 0.195 3 0 "[ . 1 . 2]" 1
111 1 17 GLN H 1 18 LEU H . . 4.500 2.773 2.656 2.906 . 0 0 "[ . 1 . 2]" 1
112 1 17 GLN H 1 75 ILE MD . . 4.500 4.175 3.894 4.429 . 0 0 "[ . 1 . 2]" 1
113 1 17 GLN HB2 1 18 LEU QD . . 5.500 5.003 4.827 5.113 . 0 0 "[ . 1 . 2]" 1
114 1 17 GLN HB2 1 75 ILE MD . . 2.700 2.264 2.018 2.690 . 0 0 "[ . 1 . 2]" 1
115 1 17 GLN HB3 1 18 LEU H . . 3.500 3.362 2.860 3.731 0.231 12 0 "[ . 1 . 2]" 1
116 1 17 GLN HB3 1 21 LEU H . . 5.500 5.005 4.768 5.179 . 0 0 "[ . 1 . 2]" 1
117 1 18 LEU HA 1 21 LEU HB2 . . 2.700 2.402 2.280 2.519 . 0 0 "[ . 1 . 2]" 1
118 1 18 LEU HA 1 21 LEU HB3 . . 3.500 3.541 3.447 3.659 0.159 17 0 "[ . 1 . 2]" 1
119 1 18 LEU HA 1 76 ILE HG12 . . 4.500 4.679 4.650 4.727 0.227 17 0 "[ . 1 . 2]" 1
120 1 18 LEU HA 1 93 LEU QD . . 4.500 4.999 4.444 5.542 1.042 19 10 "[ . *1***-** *+*]" 1
121 1 18 LEU QD 1 75 ILE HG12 . . 4.500 4.661 4.232 4.927 0.427 20 0 "[ . 1 . 2]" 1
122 1 18 LEU QD 1 79 TRP HZ2 . . 4.500 4.842 3.643 5.308 0.808 9 8 "[ * .* +1** .**- 2]" 1
123 1 18 LEU QD 1 89 VAL HB . . 4.500 3.079 2.882 3.383 . 0 0 "[ . 1 . 2]" 1
124 1 18 LEU QD 1 89 VAL MG1 . . 3.500 2.036 1.875 2.602 . 0 0 "[ . 1 . 2]" 1
125 1 18 LEU QD 1 89 VAL MG2 . . 4.500 3.218 2.878 3.491 . 0 0 "[ . 1 . 2]" 1
126 1 18 LEU QD 1 93 LEU HB2 . . 5.500 4.442 3.844 4.974 . 0 0 "[ . 1 . 2]" 1
127 1 18 LEU QD 1 93 LEU QD . . 2.700 2.329 2.032 2.727 0.027 14 0 "[ . 1 . 2]" 1
128 1 19 VAL H 1 20 LEU H . . 4.500 2.817 2.728 2.873 . 0 0 "[ . 1 . 2]" 1
129 1 19 VAL HA 1 22 LEU HB2 . . 4.500 2.882 2.833 2.971 . 0 0 "[ . 1 . 2]" 1
130 1 19 VAL HA 1 22 LEU HB3 . . 4.500 4.528 4.466 4.598 0.098 14 0 "[ . 1 . 2]" 1
131 1 19 VAL HA 1 23 HIS H . . 3.500 4.080 3.893 4.217 0.717 3 18 "[**+**********-** **]" 1
132 1 19 VAL HA 1 93 LEU QD . . 4.500 2.507 1.913 3.368 . 0 0 "[ . 1 . 2]" 1
133 1 19 VAL MG1 1 93 LEU QD . . 4.500 2.934 2.443 3.970 . 0 0 "[ . 1 . 2]" 1
134 1 19 VAL MG2 1 20 LEU H . . 4.500 4.125 4.057 4.203 . 0 0 "[ . 1 . 2]" 1
135 1 19 VAL MG2 1 93 LEU QD . . 4.500 2.121 1.953 2.898 . 0 0 "[ . 1 . 2]" 1
136 1 20 LEU H 1 21 LEU H . . 4.500 2.489 2.440 2.606 . 0 0 "[ . 1 . 2]" 1
137 1 20 LEU H 1 21 LEU HA . . 5.500 5.222 5.188 5.288 . 0 0 "[ . 1 . 2]" 1
138 1 20 LEU H 1 21 LEU HB2 . . 4.500 4.137 4.014 4.357 . 0 0 "[ . 1 . 2]" 1
139 1 20 LEU H 1 21 LEU HB3 . . 5.500 5.563 5.524 5.591 0.091 9 0 "[ . 1 . 2]" 1
140 1 20 LEU H 1 22 LEU HG . . 5.500 5.612 5.562 5.688 0.188 14 0 "[ . 1 . 2]" 1
141 1 21 LEU HA 1 23 HIS H . . 4.500 4.527 4.458 4.561 0.061 20 0 "[ . 1 . 2]" 1
142 1 21 LEU HB2 1 22 LEU HG . . 3.500 3.630 3.529 3.799 0.299 18 0 "[ . 1 . 2]" 1
143 1 21 LEU HB2 1 76 ILE MD . . 3.500 3.448 2.558 3.547 0.047 9 0 "[ . 1 . 2]" 1
144 1 21 LEU HB3 1 22 LEU HA . . 5.500 3.960 3.865 4.098 . 0 0 "[ . 1 . 2]" 1
145 1 21 LEU HB3 1 22 LEU HB3 . . 5.500 5.571 5.418 5.646 0.146 17 0 "[ . 1 . 2]" 1
146 1 21 LEU QD 1 72 SER HA . . 4.500 2.081 1.959 2.255 . 0 0 "[ . 1 . 2]" 1
147 1 21 LEU QD 1 72 SER QB . . 4.500 2.097 1.839 2.555 . 0 0 "[ . 1 . 2]" 1
148 1 21 LEU MD1 1 49 LYS H . . 5.500 5.469 5.052 5.556 0.056 10 0 "[ . 1 . 2]" 1
149 1 21 LEU MD1 1 51 VAL H . . 5.500 5.166 4.729 5.367 . 0 0 "[ . 1 . 2]" 1
150 1 21 LEU MD2 1 22 LEU HG . . 4.500 4.502 4.344 4.582 0.082 3 0 "[ . 1 . 2]" 1
151 1 21 LEU MD2 1 73 ARG H . . 4.500 4.546 4.464 4.646 0.146 12 0 "[ . 1 . 2]" 1
152 1 22 LEU HA 1 23 HIS H . . 4.500 3.590 3.555 3.609 . 0 0 "[ . 1 . 2]" 1
153 1 22 LEU HA 1 26 LYS H . . 4.500 3.892 3.724 4.064 . 0 0 "[ . 1 . 2]" 1
154 1 22 LEU HB3 1 26 LYS H . . 5.500 4.951 4.772 5.182 . 0 0 "[ . 1 . 2]" 1
155 1 22 LEU HB3 1 26 LYS HD2 . . 5.500 5.607 5.553 5.660 0.160 14 0 "[ . 1 . 2]" 1
156 1 22 LEU QD 1 93 LEU QD . . 2.700 1.871 1.777 2.000 . 0 0 "[ . 1 . 2]" 1
157 1 22 LEU MD1 1 79 TRP HE1 . . 4.500 3.347 2.739 4.604 0.104 14 0 "[ . 1 . 2]" 1
158 1 23 HIS H 1 24 ALA H . . 5.500 2.749 2.663 2.794 . 0 0 "[ . 1 . 2]" 1
159 1 23 HIS H 1 24 ALA MB . . 5.500 4.358 4.261 4.409 . 0 0 "[ . 1 . 2]" 1
160 1 23 HIS HD2 1 24 ALA HA . . 3.500 3.010 2.904 3.172 . 0 0 "[ . 1 . 2]" 1
161 1 24 ALA HA 1 27 CYS QB . . 4.500 2.733 2.558 2.965 . 0 0 "[ . 1 . 2]" 1
162 1 24 ALA HA 1 28 GLN H . . 5.500 3.784 3.457 3.971 . 0 0 "[ . 1 . 2]" 1
163 1 24 ALA MB 1 26 LYS H . . 5.500 4.773 4.639 4.859 . 0 0 "[ . 1 . 2]" 1
164 1 24 ALA MB 1 27 CYS H . . 5.500 4.817 4.692 4.909 . 0 0 "[ . 1 . 2]" 1
165 1 24 ALA MB 1 48 MET HA . . 5.500 4.145 3.993 4.273 . 0 0 "[ . 1 . 2]" 1
166 1 24 ALA MB 1 48 MET QB . . 3.500 2.253 2.101 2.433 . 0 0 "[ . 1 . 2]" 1
167 1 24 ALA MB 1 49 LYS H . . 4.500 2.978 2.845 3.070 . 0 0 "[ . 1 . 2]" 1
168 1 24 ALA MB 1 49 LYS HA . . 3.500 2.117 1.996 2.237 . 0 0 "[ . 1 . 2]" 1
169 1 24 ALA MB 1 50 ASN H . . 5.500 4.747 4.648 4.838 . 0 0 "[ . 1 . 2]" 1
170 1 24 ALA MB 1 52 LEU MD1 . . 2.700 2.265 2.089 2.742 0.042 4 0 "[ . 1 . 2]" 1
171 1 24 ALA MB 1 52 LEU MD2 . . 4.500 4.253 3.479 4.504 0.004 12 0 "[ . 1 . 2]" 1
172 1 25 HIS H 1 26 LYS H . . 4.500 2.766 2.699 2.809 . 0 0 "[ . 1 . 2]" 1
173 1 25 HIS HA 1 26 LYS H . . 4.500 3.526 3.514 3.555 . 0 0 "[ . 1 . 2]" 1
174 1 25 HIS HA 1 52 LEU MD1 . . 3.500 2.464 2.264 2.741 . 0 0 "[ . 1 . 2]" 1
175 1 25 HIS HB2 1 26 LYS H . . 3.500 3.584 3.481 3.643 0.143 11 0 "[ . 1 . 2]" 1
176 1 25 HIS HB2 1 52 LEU MD1 . . 3.500 2.291 2.123 2.810 . 0 0 "[ . 1 . 2]" 1
177 1 26 LYS H 1 27 CYS H . . 4.500 2.927 2.813 2.981 . 0 0 "[ . 1 . 2]" 1
178 1 26 LYS H 1 27 CYS HA . . 5.500 5.498 5.396 5.547 0.047 18 0 "[ . 1 . 2]" 1
179 1 26 LYS HB2 1 27 CYS H . . 4.500 3.796 3.744 3.886 . 0 0 "[ . 1 . 2]" 1
180 1 26 LYS HB2 1 27 CYS HA . . 5.500 5.490 5.374 5.594 0.094 17 0 "[ . 1 . 2]" 1
181 1 26 LYS HE2 1 30 ARG QD . . 4.500 4.182 4.032 4.396 . 0 0 "[ . 1 . 2]" 1
182 1 26 LYS HG2 1 27 CYS QB . . 3.500 2.660 2.456 3.415 . 0 0 "[ . 1 . 2]" 1
183 1 26 LYS HG2 1 30 ARG QD . . 3.500 3.528 3.393 3.590 0.090 11 0 "[ . 1 . 2]" 1
184 1 27 CYS QB 1 28 GLN H . . 4.500 3.025 2.838 3.133 . 0 0 "[ . 1 . 2]" 1
185 1 27 CYS QB 1 30 ARG QD . . 3.500 3.172 2.421 3.420 . 0 0 "[ . 1 . 2]" 1
186 1 27 CYS QB 1 49 LYS QE . . 3.500 2.204 2.040 2.641 . 0 0 "[ . 1 . 2]" 1
187 1 28 GLN H 1 49 LYS HD2 . . 5.500 5.861 5.147 6.426 0.926 10 8 "[** ** + * .* -2]" 1
188 1 29 ARG H 1 29 ARG HG3 . . 4.500 4.413 3.402 4.615 0.115 8 0 "[ . 1 . 2]" 1
189 1 29 ARG H 1 30 ARG H . . 4.500 2.782 2.646 3.005 . 0 0 "[ . 1 . 2]" 1
190 1 29 ARG HA 1 30 ARG H . . 3.500 3.539 3.484 3.614 0.114 3 0 "[ . 1 . 2]" 1
191 1 29 ARG HA 1 30 ARG HA . . 4.500 4.701 4.567 4.781 0.281 1 0 "[ . 1 . 2]" 1
192 1 29 ARG HA 1 33 ALA H . . 5.500 4.019 3.878 4.143 . 0 0 "[ . 1 . 2]" 1
193 1 29 ARG HG3 1 33 ALA MB . . 4.500 3.986 3.475 4.591 0.091 8 0 "[ . 1 . 2]" 1
194 1 30 ARG H 1 30 ARG QD . . 4.500 3.818 2.698 4.245 . 0 0 "[ . 1 . 2]" 1
195 1 30 ARG H 1 31 GLU H . . 2.700 2.750 2.724 2.789 0.089 2 0 "[ . 1 . 2]" 1
196 1 30 ARG QD 1 31 GLU HA . . 5.500 4.321 3.721 5.010 . 0 0 "[ . 1 . 2]" 1
197 1 30 ARG QD 1 31 GLU HB2 . . 4.500 4.023 3.080 4.940 0.440 7 0 "[ . 1 . 2]" 1
198 1 31 GLU HA 1 36 GLU H . . 5.500 4.965 3.796 7.067 1.567 16 4 "[* . 1 - .+* 2]" 1
199 1 31 GLU HB2 1 32 GLN H . . 3.500 3.579 2.406 3.679 0.179 5 0 "[ . 1 . 2]" 1
200 1 31 GLU HB2 1 33 ALA H . . 5.500 5.527 4.893 5.602 0.102 5 0 "[ . 1 . 2]" 1
201 1 31 GLU QG 1 32 GLN H . . 2.700 3.400 3.306 3.750 1.050 15 20 [**************+*-***] 1
202 1 31 GLU QG 1 33 ALA H . . 5.500 5.168 5.054 5.406 . 0 0 "[ . 1 . 2]" 1
203 1 31 GLU QG 1 35 GLY H . . 4.500 4.577 3.858 6.285 1.785 15 5 "[ *- . 1 * + * 2]" 1
204 1 31 GLU QG 1 37 VAL HA . . 4.500 5.994 2.255 9.557 5.057 17 13 "[*** * - ** ** . +***]" 1
205 1 33 ALA H 1 33 ALA MB . . 3.500 2.244 2.217 2.269 . 0 0 "[ . 1 . 2]" 1
206 1 33 ALA MB 1 34 ASN H . . 4.500 2.844 2.326 3.237 . 0 0 "[ . 1 . 2]" 1
207 1 34 ASN HA 1 35 GLY H . . 4.500 3.126 2.140 3.629 . 0 0 "[ . 1 . 2]" 1
208 1 34 ASN HA 1 36 GLU H . . 5.500 4.717 3.386 7.020 1.520 3 4 "[ + . -* 1 .* 2]" 1
209 1 34 ASN QB 1 35 GLY H . . 5.500 3.434 2.432 4.152 . 0 0 "[ . 1 . 2]" 1
210 1 34 ASN QB 1 36 GLU H . . 4.500 4.259 2.714 7.027 2.527 7 5 "[ * . +*-1 .* 2]" 1
211 1 35 GLY H 1 36 GLU H . . 3.500 3.123 2.181 4.457 0.957 8 4 "[ * . -+ 1 .* 2]" 1
212 1 35 GLY HA3 1 36 GLU H . . 4.500 3.142 2.360 3.574 . 0 0 "[ . 1 . 2]" 1
213 1 36 GLU H 1 36 GLU HG3 . . 4.500 3.657 2.226 4.551 0.051 19 0 "[ . 1 . 2]" 1
214 1 36 GLU H 1 37 VAL HA . . 4.500 5.033 4.367 5.518 1.018 2 12 "[ + ** *-*1 ** **** 2]" 1
215 1 36 GLU H 1 37 VAL QG . . 3.500 4.082 3.033 5.489 1.989 2 9 "[ +* .***-1 * ** 2]" 1
216 1 36 GLU HA 1 37 VAL H . . 2.700 3.022 2.174 3.577 0.877 3 11 "[* +** *1 ** . -***]" 1
217 1 36 GLU HA 1 38 ARG QB . . 4.500 5.888 3.481 8.065 3.565 1 15 "[+** -****1* ****** 2]" 1
218 1 36 GLU QB 1 37 VAL H . . 4.500 3.073 2.219 4.071 . 0 0 "[ . 1 . 2]" 1
219 1 36 GLU QB 1 37 VAL HA . . 4.500 4.482 4.067 5.098 0.598 2 1 "[ + . 1 . 2]" 1
220 1 36 GLU QB 1 38 ARG HA . . 4.500 6.377 4.882 7.747 3.247 17 18 "[***** ****-** **+***]" 1
221 1 36 GLU QB 1 38 ARG QB . . 4.500 5.513 3.166 7.759 3.259 17 14 "[* *-* *1****.*+***]" 1
222 1 36 GLU HG3 1 37 VAL H . . 5.500 4.488 2.424 5.587 0.087 6 0 "[ . 1 . 2]" 1
223 1 37 VAL H 1 38 ARG H . . 4.500 3.413 1.942 4.674 0.174 16 0 "[ . 1 . 2]" 1
224 1 37 VAL HA 1 38 ARG H . . 2.700 2.765 2.088 3.600 0.900 17 7 "[ - .****1 * . + 2]" 1
225 1 37 VAL HA 1 39 ALA H . . 5.500 4.527 3.269 6.901 1.401 9 6 "[* - +1 *** 2]" 1
226 1 37 VAL HA 1 40 CYS H . . 5.500 7.114 3.939 10.447 4.947 17 15 "[***** *1*** **+**-]" 1
227 1 38 ARG H 1 38 ARG QB . . 2.700 2.444 2.031 3.274 0.574 15 1 "[ . 1 + 2]" 1
228 1 38 ARG H 1 38 ARG QD . . 5.500 4.020 2.905 4.673 . 0 0 "[ . 1 . 2]" 1
229 1 38 ARG H 1 38 ARG QG . . 4.500 2.826 1.918 4.055 . 0 0 "[ . 1 . 2]" 1
230 1 38 ARG H 1 39 ALA MB . . 5.500 4.605 3.456 5.889 0.389 16 0 "[ . 1 . 2]" 1
231 1 38 ARG QB 1 39 ALA H . . 4.500 3.131 2.084 4.041 . 0 0 "[ . 1 . 2]" 1
232 1 38 ARG QD 1 39 ALA H . . 5.500 5.011 3.166 5.885 0.385 2 0 "[ . 1 . 2]" 1
233 1 38 ARG QG 1 39 ALA H . . 3.500 3.902 2.010 4.772 1.272 13 12 "[ * *. ** 1**+*. **-*]" 1
234 1 38 ARG QG 1 40 CYS H . . 5.500 5.985 3.527 8.017 2.517 12 9 "[ * *. *1*+* .-* *2]" 1
235 1 39 ALA H 1 39 ALA MB . . 2.700 2.366 2.148 2.713 0.013 11 0 "[ . 1 . 2]" 1
236 1 39 ALA H 1 40 CYS H . . 4.500 3.641 2.061 4.598 0.098 15 0 "[ . 1 . 2]" 1
237 1 39 ALA HA 1 40 CYS H . . 3.500 2.784 2.117 3.451 . 0 0 "[ . 1 . 2]" 1
238 1 39 ALA HA 1 40 CYS HA . . 5.500 4.588 4.354 4.835 . 0 0 "[ . 1 . 2]" 1
239 1 39 ALA HA 1 41 SER QB . . 5.500 7.200 5.314 8.282 2.782 3 17 "[**+*.****1*** ***-**]" 1
240 1 39 ALA MB 1 40 CYS H . . 2.700 2.916 1.935 3.700 1.000 20 6 "[* * * -. * +]" 1
241 1 39 ALA MB 1 40 CYS QB . . 4.500 4.125 3.412 4.846 0.346 20 0 "[ . 1 . 2]" 1
242 1 40 CYS H 1 40 CYS QB . . 2.700 2.431 2.121 2.711 0.011 11 0 "[ . 1 . 2]" 1
243 1 40 CYS QB 1 41 SER H . . 5.500 3.348 2.879 4.094 . 0 0 "[ . 1 . 2]" 1
244 1 40 CYS QB 1 49 LYS QE . . 2.700 4.101 2.938 5.216 2.516 14 17 "[-**** ** ****+* ****]" 1
245 1 45 CYS QB 1 46 ARG H . . 4.500 2.415 2.188 2.650 . 0 0 "[ . 1 . 2]" 1
246 1 45 CYS QB 1 46 ARG QB . . 3.500 4.171 3.918 4.266 0.766 11 18 "[***** ****+-*** ****]" 1
247 1 46 ARG H 1 46 ARG QB . . 3.500 2.285 2.124 2.512 . 0 0 "[ . 1 . 2]" 1
248 1 46 ARG H 1 47 THR H . . 4.500 2.728 2.671 2.773 . 0 0 "[ . 1 . 2]" 1
249 1 46 ARG HD2 1 49 LYS QE . . 4.500 3.155 2.765 3.778 . 0 0 "[ . 1 . 2]" 1
250 1 46 ARG HG2 1 49 LYS HB2 . . 5.500 5.468 5.166 5.600 0.100 13 0 "[ . 1 . 2]" 1
251 1 47 THR H 1 50 ASN H . . 4.500 4.623 4.569 4.648 0.148 13 0 "[ . 1 . 2]" 1
252 1 47 THR HA 1 50 ASN HB2 . . 4.500 3.509 2.654 3.863 . 0 0 "[ . 1 . 2]" 1
253 1 47 THR HB 1 48 MET H . . 4.500 2.461 2.367 2.566 . 0 0 "[ . 1 . 2]" 1
254 1 47 THR HB 1 49 LYS H . . 5.500 4.978 4.849 5.105 . 0 0 "[ . 1 . 2]" 1
255 1 47 THR HB 1 50 ASN H . . 5.500 5.466 5.414 5.506 0.006 13 0 "[ . 1 . 2]" 1
256 1 48 MET H 1 49 LYS H . . 3.500 2.747 2.700 2.803 . 0 0 "[ . 1 . 2]" 1
257 1 48 MET HA 1 51 VAL HB . . 2.700 2.150 2.066 2.275 . 0 0 "[ . 1 . 2]" 1
258 1 48 MET HA 1 51 VAL MG1 . . 3.500 3.525 3.497 3.563 0.063 12 0 "[ . 1 . 2]" 1
259 1 48 MET HA 1 51 VAL MG2 . . 2.700 2.785 2.731 2.846 0.146 10 0 "[ . 1 . 2]" 1
260 1 48 MET QB 1 49 LYS H . . 3.500 2.878 2.591 3.095 . 0 0 "[ . 1 . 2]" 1
261 1 48 MET QB 1 49 LYS HB2 . . 4.500 4.768 4.490 4.961 0.461 19 0 "[ . 1 . 2]" 1
262 1 48 MET ME 1 51 VAL MG1 . . 2.700 2.409 2.074 2.737 0.037 16 0 "[ . 1 . 2]" 1
263 1 48 MET ME 1 51 VAL MG2 . . 2.700 2.276 2.000 2.720 0.020 8 0 "[ . 1 . 2]" 1
264 1 48 MET ME 1 68 HIS HB2 . . 3.500 3.484 2.863 3.601 0.101 20 0 "[ . 1 . 2]" 1
265 1 48 MET ME 1 72 SER QB . . 4.500 3.713 3.109 4.293 . 0 0 "[ . 1 . 2]" 1
266 1 49 LYS H 1 49 LYS HD2 . . 3.500 3.589 3.529 3.741 0.241 14 0 "[ . 1 . 2]" 1
267 1 49 LYS H 1 50 ASN H . . 2.700 2.712 2.677 2.732 0.032 10 0 "[ . 1 . 2]" 1
268 1 49 LYS HA 1 51 VAL H . . 5.500 4.541 4.404 4.666 . 0 0 "[ . 1 . 2]" 1
269 1 49 LYS HA 1 52 LEU HB2 . . 4.500 3.145 2.674 3.922 . 0 0 "[ . 1 . 2]" 1
270 1 49 LYS HA 1 52 LEU HB3 . . 4.500 2.968 2.444 4.420 . 0 0 "[ . 1 . 2]" 1
271 1 49 LYS HA 1 52 LEU MD1 . . 3.500 3.400 2.895 3.535 0.035 19 0 "[ . 1 . 2]" 1
272 1 49 LYS HB2 1 50 ASN H . . 2.700 2.715 2.684 2.751 0.051 4 0 "[ . 1 . 2]" 1
273 1 49 LYS HB3 1 50 ASN H . . 3.500 3.433 3.334 3.558 0.058 18 0 "[ . 1 . 2]" 1
274 1 50 ASN H 1 51 VAL H . . 4.500 2.670 2.620 2.726 . 0 0 "[ . 1 . 2]" 1
275 1 50 ASN H 1 51 VAL HB . . 4.500 4.590 4.562 4.624 0.124 4 0 "[ . 1 . 2]" 1
276 1 50 ASN H 1 51 VAL MG2 . . 4.500 4.344 4.284 4.402 . 0 0 "[ . 1 . 2]" 1
277 1 50 ASN HB2 1 51 VAL H . . 4.500 3.794 2.797 3.978 . 0 0 "[ . 1 . 2]" 1
278 1 51 VAL H 1 51 VAL HB . . 2.700 2.309 2.285 2.334 . 0 0 "[ . 1 . 2]" 1
279 1 51 VAL H 1 51 VAL MG1 . . 4.500 3.754 3.737 3.773 . 0 0 "[ . 1 . 2]" 1
280 1 51 VAL H 1 51 VAL MG2 . . 2.700 2.307 2.220 2.376 . 0 0 "[ . 1 . 2]" 1
281 1 51 VAL H 1 52 LEU H . . 2.700 2.727 2.716 2.739 0.039 4 0 "[ . 1 . 2]" 1
282 1 51 VAL H 1 52 LEU HB2 . . 5.500 4.839 4.686 5.053 . 0 0 "[ . 1 . 2]" 1
283 1 51 VAL HA 1 51 VAL MG1 . . 2.700 2.589 2.548 2.644 . 0 0 "[ . 1 . 2]" 1
284 1 51 VAL HA 1 51 VAL MG2 . . 2.700 2.375 2.320 2.417 . 0 0 "[ . 1 . 2]" 1
285 1 51 VAL HA 1 54 HIS HB2 . . 3.500 3.496 3.406 3.564 0.064 10 0 "[ . 1 . 2]" 1
286 1 51 VAL HA 1 54 HIS HB3 . . 3.500 2.477 2.040 2.598 . 0 0 "[ . 1 . 2]" 1
287 1 51 VAL HA 1 54 HIS HD2 . . 4.500 4.551 4.470 4.809 0.309 7 0 "[ . 1 . 2]" 1
288 1 51 VAL HB 1 52 LEU H . . 2.700 2.719 2.609 2.765 0.065 7 0 "[ . 1 . 2]" 1
289 1 51 VAL MG1 1 52 LEU H . . 4.500 3.345 3.214 3.469 . 0 0 "[ . 1 . 2]" 1
290 1 51 VAL MG1 1 54 HIS H . . 5.500 4.832 4.744 4.946 . 0 0 "[ . 1 . 2]" 1
291 1 51 VAL MG1 1 55 MET ME . . 3.500 3.430 3.212 3.592 0.092 12 0 "[ . 1 . 2]" 1
292 1 51 VAL MG1 1 68 HIS HA . . 4.500 4.148 3.970 4.316 . 0 0 "[ . 1 . 2]" 1
293 1 51 VAL MG1 1 68 HIS HB2 . . 5.500 3.026 2.741 3.326 . 0 0 "[ . 1 . 2]" 1
294 1 51 VAL MG1 1 68 HIS HB3 . . 5.500 3.798 2.584 4.611 . 0 0 "[ . 1 . 2]" 1
295 1 51 VAL MG1 1 68 HIS HD2 . . 5.500 3.993 2.403 5.527 0.027 4 0 "[ . 1 . 2]" 1
296 1 51 VAL MG1 1 69 CYS HA . . 4.500 2.708 2.482 2.854 . 0 0 "[ . 1 . 2]" 1
297 1 51 VAL MG1 1 72 SER QB . . 4.500 2.215 2.030 2.700 . 0 0 "[ . 1 . 2]" 1
298 1 51 VAL MG2 1 54 HIS HD2 . . 5.500 5.497 5.318 5.545 0.045 7 0 "[ . 1 . 2]" 1
299 1 51 VAL MG2 1 68 HIS HB2 . . 5.500 2.383 2.176 2.700 . 0 0 "[ . 1 . 2]" 1
300 1 51 VAL MG2 1 68 HIS HB3 . . 5.500 3.139 2.242 3.771 . 0 0 "[ . 1 . 2]" 1
301 1 51 VAL MG2 1 68 HIS HD2 . . 4.500 3.236 2.313 4.505 0.005 11 0 "[ . 1 . 2]" 1
302 1 51 VAL MG2 1 69 CYS H . . 4.500 4.452 4.107 4.578 0.078 4 0 "[ . 1 . 2]" 1
303 1 52 LEU H 1 53 ASN H . . 2.700 2.720 2.634 2.749 0.049 13 0 "[ . 1 . 2]" 1
304 1 52 LEU HA 1 52 LEU MD2 . . 2.700 2.591 2.112 2.737 0.037 19 0 "[ . 1 . 2]" 1
305 1 52 LEU HA 1 53 ASN H . . 5.500 3.608 3.586 3.632 . 0 0 "[ . 1 . 2]" 1
306 1 52 LEU HA 1 55 MET QB . . 3.500 3.262 3.143 3.501 0.001 10 0 "[ . 1 . 2]" 1
307 1 52 LEU HA 1 55 MET ME . . 4.500 3.188 2.837 3.479 . 0 0 "[ . 1 . 2]" 1
308 1 52 LEU HB2 1 55 MET ME . . 5.500 4.625 4.232 5.577 0.077 20 0 "[ . 1 . 2]" 1
309 1 52 LEU HB3 1 55 MET ME . . 5.500 5.403 4.778 5.564 0.064 10 0 "[ . 1 . 2]" 1
310 1 53 ASN H 1 54 HIS H . . 2.700 2.719 2.626 2.756 0.056 13 0 "[ . 1 . 2]" 1
311 1 53 ASN HA 1 54 HIS H . . 4.500 3.581 3.560 3.601 . 0 0 "[ . 1 . 2]" 1
312 1 53 ASN HA 1 56 THR H . . 4.500 3.399 3.201 3.805 . 0 0 "[ . 1 . 2]" 1
313 1 53 ASN HA 1 56 THR HB . . 4.500 4.115 2.157 4.603 0.103 12 0 "[ . 1 . 2]" 1
314 1 53 ASN HA 1 56 THR MG . . 2.700 2.521 2.096 2.795 0.095 11 0 "[ . 1 . 2]" 1
315 1 54 HIS H 1 54 HIS HB2 . . 3.500 2.670 2.583 3.041 . 0 0 "[ . 1 . 2]" 1
316 1 54 HIS H 1 54 HIS HB3 . . 3.500 2.470 2.098 2.524 . 0 0 "[ . 1 . 2]" 1
317 1 54 HIS H 1 55 MET H . . 2.700 2.769 2.724 2.823 0.123 18 0 "[ . 1 . 2]" 1
318 1 54 HIS H 1 55 MET QB . . 5.500 4.914 4.851 4.988 . 0 0 "[ . 1 . 2]" 1
319 1 54 HIS HA 1 56 THR H . . 5.500 4.120 4.021 4.306 . 0 0 "[ . 1 . 2]" 1
320 1 54 HIS HB2 1 55 MET H . . 5.500 3.946 3.720 4.170 . 0 0 "[ . 1 . 2]" 1
321 1 54 HIS HB3 1 56 THR H . . 5.500 4.958 4.828 5.056 . 0 0 "[ . 1 . 2]" 1
322 1 54 HIS HB3 1 58 CYS H . . 5.500 5.758 5.600 5.969 0.469 7 0 "[ . 1 . 2]" 1
323 1 55 MET H 1 55 MET QB . . 2.700 2.414 2.362 2.484 . 0 0 "[ . 1 . 2]" 1
324 1 55 MET H 1 55 MET QG . . 3.500 2.910 2.590 2.995 . 0 0 "[ . 1 . 2]" 1
325 1 55 MET H 1 56 THR H . . 3.500 2.816 2.588 2.879 . 0 0 "[ . 1 . 2]" 1
326 1 55 MET HA 1 55 MET QB . . 2.700 2.113 2.088 2.147 . 0 0 "[ . 1 . 2]" 1
327 1 55 MET HA 1 56 THR H . . 5.500 3.507 3.418 3.534 . 0 0 "[ . 1 . 2]" 1
328 1 55 MET HA 1 56 THR HA . . 5.500 4.703 4.627 4.837 . 0 0 "[ . 1 . 2]" 1
329 1 55 MET HA 1 58 CYS HB2 . . 2.700 2.389 2.079 2.693 . 0 0 "[ . 1 . 2]" 1
330 1 55 MET HA 1 58 CYS HB3 . . 3.500 2.711 1.973 3.482 . 0 0 "[ . 1 . 2]" 1
331 1 55 MET QB 1 56 THR H . . 4.500 3.740 3.671 3.785 . 0 0 "[ . 1 . 2]" 1
332 1 55 MET QB 1 57 HIS H . . 5.500 5.411 5.273 5.539 0.039 9 0 "[ . 1 . 2]" 1
333 1 55 MET QB 1 58 CYS H . . 5.500 4.875 4.578 5.013 . 0 0 "[ . 1 . 2]" 1
334 1 55 MET QB 1 72 SER QB . . 3.500 3.697 3.201 4.080 0.580 7 3 "[ . + -1* . 2]" 1
335 1 55 MET QB 1 73 ARG QG . . 3.500 2.346 2.113 2.669 . 0 0 "[ . 1 . 2]" 1
336 1 55 MET ME 1 69 CYS HA . . 4.500 4.395 3.847 4.540 0.040 13 0 "[ . 1 . 2]" 1
337 1 55 MET ME 1 73 ARG H . . 3.500 3.301 3.102 3.504 0.004 7 0 "[ . 1 . 2]" 1
338 1 55 MET ME 1 73 ARG HA . . 2.700 2.614 2.358 2.731 0.031 17 0 "[ . 1 . 2]" 1
339 1 55 MET ME 1 76 ILE HB . . 2.700 2.394 2.100 2.549 . 0 0 "[ . 1 . 2]" 1
340 1 55 MET ME 1 76 ILE MD . . 2.700 2.153 2.036 2.778 0.078 17 0 "[ . 1 . 2]" 1
341 1 55 MET HG3 1 58 CYS H . . 5.500 5.504 5.445 5.528 0.028 7 0 "[ . 1 . 2]" 1
342 1 56 THR H 1 56 THR MG . . 3.500 2.566 2.244 3.395 . 0 0 "[ . 1 . 2]" 1
343 1 56 THR H 1 57 HIS H . . 2.700 2.549 2.475 2.740 0.040 11 0 "[ . 1 . 2]" 1
344 1 56 THR H 1 58 CYS H . . 5.500 3.798 3.714 3.864 . 0 0 "[ . 1 . 2]" 1
345 1 56 THR HA 1 57 HIS H . . 4.500 3.584 3.566 3.636 . 0 0 "[ . 1 . 2]" 1
346 1 56 THR MG 1 57 HIS HA . . 5.500 4.577 3.425 5.547 0.047 19 0 "[ . 1 . 2]" 1
347 1 56 THR MG 1 58 CYS H . . 5.500 4.934 4.419 5.404 . 0 0 "[ . 1 . 2]" 1
348 1 57 HIS HA 1 58 CYS H . . 4.500 3.448 3.360 3.534 . 0 0 "[ . 1 . 2]" 1
349 1 57 HIS HB3 1 58 CYS H . . 4.500 3.739 2.852 4.349 . 0 0 "[ . 1 . 2]" 1
350 1 58 CYS H 1 58 CYS HB2 . . 3.500 2.188 2.034 2.317 . 0 0 "[ . 1 . 2]" 1
351 1 58 CYS H 1 58 CYS HB3 . . 2.700 2.607 2.380 2.773 0.073 9 0 "[ . 1 . 2]" 1
352 1 58 CYS HA 1 59 GLN H . . 4.500 2.242 2.113 2.325 . 0 0 "[ . 1 . 2]" 1
353 1 58 CYS HA 1 59 GLN QG . . 3.500 3.590 3.435 3.867 0.367 12 0 "[ . 1 . 2]" 1
354 1 58 CYS HA 1 60 ALA H . . 5.500 3.967 3.670 4.159 . 0 0 "[ . 1 . 2]" 1
355 1 59 GLN H 1 60 ALA H . . 5.500 2.171 1.890 2.448 . 0 0 "[ . 1 . 2]" 1
356 1 59 GLN HA 1 60 ALA H . . 3.500 3.232 2.888 3.532 0.032 5 0 "[ . 1 . 2]" 1
357 1 59 GLN QB 1 60 ALA HA . . 4.500 4.416 4.147 4.698 0.198 15 0 "[ . 1 . 2]" 1
358 1 60 ALA H 1 60 ALA MB . . 3.500 2.448 2.110 2.783 . 0 0 "[ . 1 . 2]" 1
359 1 60 ALA H 1 62 LYS H . . 4.500 5.337 5.084 5.583 1.083 11 20 [**-*******+*********] 1
360 1 60 ALA MB 1 62 LYS H . . 3.500 3.686 3.642 3.727 0.227 20 0 "[ . 1 . 2]" 1
361 1 60 ALA MB 1 63 ALA H . . 2.700 2.682 2.540 2.743 0.043 2 0 "[ . 1 . 2]" 1
362 1 60 ALA MB 1 63 ALA HA . . 4.500 3.931 3.823 4.108 . 0 0 "[ . 1 . 2]" 1
363 1 60 ALA MB 1 64 CYS HA . . 2.700 2.893 2.811 3.029 0.329 7 0 "[ . 1 . 2]" 1
364 1 60 ALA MB 1 64 CYS QB . . 2.700 1.979 1.826 2.050 . 0 0 "[ . 1 . 2]" 1
365 1 62 LYS HA 1 63 ALA H . . 4.500 3.521 3.477 3.560 . 0 0 "[ . 1 . 2]" 1
366 1 62 LYS HA 1 64 CYS H . . 4.500 3.860 3.732 4.012 . 0 0 "[ . 1 . 2]" 1
367 1 62 LYS HB3 1 63 ALA H . . 4.500 3.123 2.433 3.990 . 0 0 "[ . 1 . 2]" 1
368 1 63 ALA H 1 64 CYS H . . 2.700 2.565 2.395 2.623 . 0 0 "[ . 1 . 2]" 1
369 1 63 ALA H 1 64 CYS HA . . 5.500 5.083 5.007 5.141 . 0 0 "[ . 1 . 2]" 1
370 1 63 ALA H 1 64 CYS QB . . 4.500 4.221 4.061 4.274 . 0 0 "[ . 1 . 2]" 1
371 1 64 CYS H 1 64 CYS QB . . 2.700 2.328 2.243 2.362 . 0 0 "[ . 1 . 2]" 1
372 1 64 CYS H 1 65 GLN H . . 2.700 3.100 2.810 3.307 0.607 20 1 "[ . 1 . +]" 1
373 1 64 CYS H 1 70 ALA HA . . 5.500 4.509 3.993 5.086 . 0 0 "[ . 1 . 2]" 1
374 1 64 CYS HA 1 65 GLN H . . 3.500 2.468 2.309 2.861 . 0 0 "[ . 1 . 2]" 1
375 1 64 CYS HA 1 66 VAL H . . 5.500 3.543 3.337 4.038 . 0 0 "[ . 1 . 2]" 1
376 1 64 CYS QB 1 65 GLN H . . 4.500 3.807 3.728 3.854 . 0 0 "[ . 1 . 2]" 1
377 1 64 CYS QB 1 66 VAL H . . 4.500 4.050 3.884 4.424 . 0 0 "[ . 1 . 2]" 1
378 1 64 CYS QB 1 70 ALA H . . 5.500 4.292 3.937 4.897 . 0 0 "[ . 1 . 2]" 1
379 1 65 GLN H 1 66 VAL H . . 3.500 3.262 3.178 3.459 . 0 0 "[ . 1 . 2]" 1
380 1 65 GLN H 1 66 VAL MG2 . . 4.500 4.453 4.331 4.532 0.032 7 0 "[ . 1 . 2]" 1
381 1 65 GLN H 1 70 ALA MB . . 3.500 3.605 3.561 3.640 0.140 7 0 "[ . 1 . 2]" 1
382 1 65 GLN HA 1 66 VAL H . . 3.500 3.361 3.332 3.387 . 0 0 "[ . 1 . 2]" 1
383 1 65 GLN HA 1 70 ALA HA . . 4.500 4.543 4.513 4.585 0.085 12 0 "[ . 1 . 2]" 1
384 1 66 VAL H 1 66 VAL MG1 . . 4.500 3.809 3.772 3.829 . 0 0 "[ . 1 . 2]" 1
385 1 66 VAL H 1 66 VAL MG2 . . 3.500 2.069 1.936 2.153 . 0 0 "[ . 1 . 2]" 1
386 1 66 VAL HA 1 67 ALA HA . . 4.500 4.380 4.334 4.410 . 0 0 "[ . 1 . 2]" 1
387 1 66 VAL HB 1 69 CYS H . . 4.500 3.049 2.987 3.143 . 0 0 "[ . 1 . 2]" 1
388 1 66 VAL MG1 1 69 CYS HB3 . . 4.500 3.654 3.325 4.023 . 0 0 "[ . 1 . 2]" 1
389 1 66 VAL MG2 1 69 CYS H . . 4.500 4.576 4.549 4.611 0.111 15 0 "[ . 1 . 2]" 1
390 1 67 ALA HA 1 68 HIS H . . 3.500 3.577 3.567 3.592 0.092 13 0 "[ . 1 . 2]" 1
391 1 67 ALA HA 1 71 SER H . . 5.500 3.967 3.885 4.041 . 0 0 "[ . 1 . 2]" 1
392 1 67 ALA MB 1 69 CYS H . . 4.500 4.547 4.488 4.607 0.107 5 0 "[ . 1 . 2]" 1
393 1 68 HIS H 1 69 CYS H . . 4.500 2.932 2.891 2.985 . 0 0 "[ . 1 . 2]" 1
394 1 68 HIS HA 1 69 CYS H . . 4.500 3.630 3.614 3.653 . 0 0 "[ . 1 . 2]" 1
395 1 68 HIS HA 1 71 SER H . . 4.500 3.869 3.664 4.030 . 0 0 "[ . 1 . 2]" 1
396 1 69 CYS H 1 69 CYS HB2 . . 3.500 2.625 2.538 2.843 . 0 0 "[ . 1 . 2]" 1
397 1 69 CYS H 1 69 CYS HB3 . . 2.700 2.444 2.294 2.517 . 0 0 "[ . 1 . 2]" 1
398 1 69 CYS H 1 70 ALA H . . 2.700 2.718 2.686 2.755 0.055 15 0 "[ . 1 . 2]" 1
399 1 69 CYS H 1 70 ALA HA . . 5.500 5.354 5.314 5.394 . 0 0 "[ . 1 . 2]" 1
400 1 69 CYS H 1 70 ALA MB . . 4.500 4.332 4.259 4.431 . 0 0 "[ . 1 . 2]" 1
401 1 69 CYS HA 1 69 CYS HB2 . . 2.700 2.488 2.408 2.512 . 0 0 "[ . 1 . 2]" 1
402 1 69 CYS HA 1 70 ALA H . . 4.500 3.619 3.593 3.632 . 0 0 "[ . 1 . 2]" 1
403 1 69 CYS HA 1 70 ALA HA . . 5.500 4.871 4.801 4.906 . 0 0 "[ . 1 . 2]" 1
404 1 69 CYS HA 1 71 SER H . . 4.500 4.526 4.462 4.592 0.092 20 0 "[ . 1 . 2]" 1
405 1 69 CYS HA 1 72 SER QB . . 2.700 2.708 1.937 2.865 0.165 16 0 "[ . 1 . 2]" 1
406 1 69 CYS HB2 1 70 ALA H . . 4.500 3.893 3.791 3.984 . 0 0 "[ . 1 . 2]" 1
407 1 69 CYS HB3 1 70 ALA H . . 2.700 2.498 2.344 2.625 . 0 0 "[ . 1 . 2]" 1
408 1 70 ALA H 1 71 SER H . . 4.500 2.847 2.804 2.895 . 0 0 "[ . 1 . 2]" 1
409 1 70 ALA MB 1 71 SER H . . 2.700 2.574 2.500 2.705 0.005 7 0 "[ . 1 . 2]" 1
410 1 71 SER H 1 72 SER H . . 3.500 2.836 2.728 2.919 . 0 0 "[ . 1 . 2]" 1
411 1 71 SER HA 1 74 GLN HB2 . . 2.700 2.666 2.466 2.803 0.103 9 0 "[ . 1 . 2]" 1
412 1 72 SER HA 1 73 ARG H . . 4.500 3.574 3.549 3.615 . 0 0 "[ . 1 . 2]" 1
413 1 72 SER HA 1 75 ILE HB . . 4.500 4.636 4.592 4.725 0.225 18 0 "[ . 1 . 2]" 1
414 1 72 SER QB 1 73 ARG HA . . 5.500 4.455 3.990 4.635 . 0 0 "[ . 1 . 2]" 1
415 1 73 ARG H 1 73 ARG HD3 . . 5.500 4.853 4.623 5.220 . 0 0 "[ . 1 . 2]" 1
416 1 73 ARG H 1 74 GLN H . . 2.700 2.729 2.694 2.783 0.083 12 0 "[ . 1 . 2]" 1
417 1 73 ARG H 1 74 GLN HB2 . . 5.500 4.829 4.697 4.907 . 0 0 "[ . 1 . 2]" 1
418 1 73 ARG H 1 75 ILE MD . . 5.500 5.041 4.883 5.423 . 0 0 "[ . 1 . 2]" 1
419 1 73 ARG H 1 75 ILE HG12 . . 5.500 4.760 4.410 5.273 . 0 0 "[ . 1 . 2]" 1
420 1 73 ARG HA 1 74 GLN H . . 5.500 3.605 3.587 3.636 . 0 0 "[ . 1 . 2]" 1
421 1 73 ARG HA 1 76 ILE HB . . 3.500 3.013 2.865 3.168 . 0 0 "[ . 1 . 2]" 1
422 1 73 ARG HA 1 76 ILE MD . . 4.500 4.518 4.458 4.562 0.062 18 0 "[ . 1 . 2]" 1
423 1 73 ARG HB2 1 74 GLN H . . 4.500 2.987 2.894 3.128 . 0 0 "[ . 1 . 2]" 1
424 1 73 ARG HB2 1 75 ILE H . . 5.500 5.520 5.479 5.567 0.067 4 0 "[ . 1 . 2]" 1
425 1 73 ARG QG 1 74 GLN H . . 5.500 4.442 4.185 4.534 . 0 0 "[ . 1 . 2]" 1
426 1 73 ARG QG 1 76 ILE MG . . 3.500 4.414 4.336 4.473 0.973 9 20 [***-****+***********] 1
427 1 74 GLN H 1 74 GLN HG3 . . 5.500 3.370 2.534 4.562 . 0 0 "[ . 1 . 2]" 1
428 1 74 GLN H 1 75 ILE HG12 . . 4.500 4.345 4.088 4.426 . 0 0 "[ . 1 . 2]" 1
429 1 74 GLN HG3 1 75 ILE H . . 5.500 4.879 4.037 5.192 . 0 0 "[ . 1 . 2]" 1
430 1 75 ILE H 1 76 ILE H . . 2.700 2.774 2.754 2.796 0.096 8 0 "[ . 1 . 2]" 1
431 1 75 ILE HB 1 76 ILE HB . . 4.500 4.732 4.677 4.782 0.282 16 0 "[ . 1 . 2]" 1
432 1 75 ILE HG12 1 76 ILE HB . . 5.500 4.422 4.058 5.516 0.016 12 0 "[ . 1 . 2]" 1
433 1 75 ILE HG12 1 77 SER H . . 5.500 5.230 5.007 5.674 0.174 20 0 "[ . 1 . 2]" 1
434 1 75 ILE MG 1 76 ILE HA . . 4.500 5.056 4.951 5.285 0.785 18 15 "[* ***- **1 ***** +**]" 1
435 1 76 ILE H 1 76 ILE HG13 . . 5.500 3.065 2.895 4.157 . 0 0 "[ . 1 . 2]" 1
436 1 76 ILE H 1 77 SER H . . 4.500 2.654 2.560 2.719 . 0 0 "[ . 1 . 2]" 1
437 1 76 ILE HB 1 77 SER HB2 . . 5.500 5.379 5.130 5.541 0.041 6 0 "[ . 1 . 2]" 1
438 1 76 ILE MD 1 77 SER H . . 5.500 5.211 4.335 5.361 . 0 0 "[ . 1 . 2]" 1
439 1 76 ILE HG13 1 77 SER H . . 5.500 5.002 4.900 5.334 . 0 0 "[ . 1 . 2]" 1
440 1 76 ILE MG 1 77 SER H . . 4.500 3.075 2.774 3.299 . 0 0 "[ . 1 . 2]" 1
441 1 76 ILE MG 1 77 SER HA . . 4.500 3.457 3.295 3.665 . 0 0 "[ . 1 . 2]" 1
442 1 76 ILE MG 1 80 LYS H . . 5.500 4.094 3.877 4.247 . 0 0 "[ . 1 . 2]" 1
443 1 76 ILE MG 1 80 LYS HD2 . . 2.700 2.732 2.681 2.760 0.060 17 0 "[ . 1 . 2]" 1
444 1 76 ILE MG 1 80 LYS HE2 . . 3.500 2.131 1.941 3.459 . 0 0 "[ . 1 . 2]" 1
445 1 77 SER H 1 78 HIS HB2 . . 5.500 5.394 5.204 5.528 0.028 13 0 "[ . 1 . 2]" 1
446 1 77 SER H 1 78 HIS HB3 . . 5.500 4.666 4.429 4.938 . 0 0 "[ . 1 . 2]" 1
447 1 77 SER H 1 80 LYS H . . 4.500 4.632 4.607 4.666 0.166 16 0 "[ . 1 . 2]" 1
448 1 77 SER H 1 80 LYS HD2 . . 4.500 4.388 4.302 4.517 0.017 12 0 "[ . 1 . 2]" 1
449 1 77 SER HA 1 80 LYS HE2 . . 4.500 4.578 4.549 4.609 0.109 17 0 "[ . 1 . 2]" 1
450 1 77 SER HA 1 80 LYS HG3 . . 5.500 3.879 3.739 4.066 . 0 0 "[ . 1 . 2]" 1
451 1 78 HIS HA 1 80 LYS H . . 4.500 4.446 4.384 4.509 0.009 19 0 "[ . 1 . 2]" 1
452 1 79 TRP HA 1 80 LYS H . . 4.500 3.573 3.550 3.599 . 0 0 "[ . 1 . 2]" 1
453 1 79 TRP HA 1 80 LYS HA . . 4.500 4.853 4.828 4.890 0.390 19 0 "[ . 1 . 2]" 1
454 1 79 TRP HA 1 82 CYS H . . 5.500 3.756 3.351 4.126 . 0 0 "[ . 1 . 2]" 1
455 1 80 LYS H 1 81 ASN H . . 2.700 2.703 2.666 2.757 0.057 14 0 "[ . 1 . 2]" 1
456 1 80 LYS HA 1 81 ASN H . . 4.500 3.573 3.562 3.579 . 0 0 "[ . 1 . 2]" 1
457 1 80 LYS HB3 1 81 ASN H . . 4.500 3.398 3.266 3.493 . 0 0 "[ . 1 . 2]" 1
458 1 81 ASN H 1 81 ASN HB3 . . 3.500 3.569 3.561 3.585 0.085 14 0 "[ . 1 . 2]" 1
459 1 81 ASN H 1 82 CYS H . . 2.700 2.635 2.531 2.702 0.002 2 0 "[ . 1 . 2]" 1
460 1 81 ASN HB2 1 82 CYS H . . 3.500 3.073 2.611 3.347 . 0 0 "[ . 1 . 2]" 1
461 1 83 THR HA 1 83 THR HB . . 2.700 2.484 2.427 2.570 . 0 0 "[ . 1 . 2]" 1
462 1 83 THR HA 1 83 THR MG . . 2.700 2.383 2.293 2.455 . 0 0 "[ . 1 . 2]" 1
463 1 84 ARG HA 1 86 ASP QB . . 5.500 6.110 5.149 6.485 0.985 20 15 "[** ** -* 1****** **+]" 1
464 1 84 ARG HA 1 94 LYS QD . . 5.500 6.411 4.234 8.168 2.668 19 14 "[ ** ** -** * ****+*]" 1
465 1 84 ARG QB 1 87 CYS HA . . 4.500 4.509 3.264 6.932 2.432 4 4 "[* +. 1 -*. 2]" 1
466 1 84 ARG QD 1 87 CYS H . . 5.500 5.311 3.783 7.315 1.815 14 8 "[* *. * *1* -+. *]" 1
467 1 84 ARG QD 1 90 CYS QB . . 4.500 5.525 2.877 7.998 3.498 9 16 "[ ** ***-+**** *** **]" 1
468 1 86 ASP H 1 87 CYS H . . 4.500 2.804 2.707 2.980 . 0 0 "[ . 1 . 2]" 1
469 1 86 ASP HA 1 91 LEU MD1 . . 3.500 2.467 2.049 3.588 0.088 18 0 "[ . 1 . 2]" 1
470 1 86 ASP HA 1 91 LEU MD2 . . 3.500 3.379 2.787 3.645 0.145 17 0 "[ . 1 . 2]" 1
471 1 86 ASP QB 1 87 CYS H . . 5.500 4.116 3.993 4.195 . 0 0 "[ . 1 . 2]" 1
472 1 86 ASP QB 1 91 LEU MD2 . . 4.500 4.163 4.074 4.243 . 0 0 "[ . 1 . 2]" 1
473 1 86 ASP QB 1 91 LEU HG . . 4.500 3.635 3.345 4.099 . 0 0 "[ . 1 . 2]" 1
474 1 87 CYS H 1 90 CYS QB . . 2.700 2.917 2.503 3.206 0.506 20 1 "[ . 1 . +]" 1
475 1 87 CYS HA 1 88 PRO HD2 . . 3.500 2.849 2.715 2.921 . 0 0 "[ . 1 . 2]" 1
476 1 87 CYS HA 1 88 PRO HD3 . . 2.700 2.075 1.926 2.416 . 0 0 "[ . 1 . 2]" 1
477 1 88 PRO HA 1 89 VAL H . . 4.500 3.381 3.236 3.461 . 0 0 "[ . 1 . 2]" 1
478 1 88 PRO HA 1 92 PRO HD3 . . 5.500 3.880 3.180 4.365 . 0 0 "[ . 1 . 2]" 1
479 1 88 PRO HD2 1 89 VAL H . . 3.500 3.025 2.850 3.361 . 0 0 "[ . 1 . 2]" 1
480 1 88 PRO HD2 1 89 VAL HB . . 4.500 4.694 4.622 4.784 0.284 19 0 "[ . 1 . 2]" 1
481 1 89 VAL H 1 90 CYS H . . 2.700 2.019 1.835 2.172 . 0 0 "[ . 1 . 2]" 1
482 1 89 VAL HA 1 90 CYS H . . 5.500 3.592 3.477 3.669 . 0 0 "[ . 1 . 2]" 1
483 1 89 VAL HB 1 90 CYS HA . . 5.500 4.349 4.244 4.510 . 0 0 "[ . 1 . 2]" 1
484 1 89 VAL MG1 1 90 CYS HA . . 5.500 3.891 3.633 4.397 . 0 0 "[ . 1 . 2]" 1
485 1 89 VAL MG1 1 92 PRO HD3 . . 5.500 5.602 5.534 5.662 0.162 9 0 "[ . 1 . 2]" 1
486 1 90 CYS H 1 90 CYS QB . . 3.500 2.583 1.768 2.846 . 0 0 "[ . 1 . 2]" 1
487 1 90 CYS H 1 91 LEU HA . . 5.500 5.496 5.413 5.571 0.071 19 0 "[ . 1 . 2]" 1
488 1 90 CYS QB 1 91 LEU H . . 4.500 2.565 2.015 2.920 . 0 0 "[ . 1 . 2]" 1
489 1 90 CYS QB 1 91 LEU MD2 . . 5.500 4.392 2.163 5.231 . 0 0 "[ . 1 . 2]" 1
490 1 90 CYS QB 1 94 LYS H . . 5.500 4.726 4.470 5.225 . 0 0 "[ . 1 . 2]" 1
491 1 90 CYS QB 1 94 LYS QD . . 3.500 3.090 2.626 3.471 . 0 0 "[ . 1 . 2]" 1
492 1 91 LEU HA 1 92 PRO HD2 . . 4.500 4.111 4.055 4.259 . 0 0 "[ . 1 . 2]" 1
493 1 91 LEU HA 1 92 PRO HD3 . . 4.500 4.060 4.001 4.117 . 0 0 "[ . 1 . 2]" 1
494 1 91 LEU HA 1 94 LYS HB2 . . 2.700 2.279 2.147 2.385 . 0 0 "[ . 1 . 2]" 1
495 1 91 LEU HB2 1 92 PRO HD2 . . 3.500 3.447 3.188 3.591 0.091 17 0 "[ . 1 . 2]" 1
496 1 91 LEU HB2 1 92 PRO HD3 . . 4.500 2.662 2.237 3.092 . 0 0 "[ . 1 . 2]" 1
497 1 91 LEU HB3 1 92 PRO HD3 . . 4.500 2.415 2.063 2.936 . 0 0 "[ . 1 . 2]" 1
498 1 91 LEU MD2 1 94 LYS HE2 . . 5.500 5.231 4.266 5.574 0.074 2 0 "[ . 1 . 2]" 1
499 1 92 PRO HA 1 96 ALA HA . . 5.500 6.156 5.440 6.425 0.925 2 15 "[*+-*** * ** **. ****]" 1
500 1 92 PRO HB2 1 94 LYS H . . 4.500 4.625 4.593 4.654 0.154 4 0 "[ . 1 . 2]" 1
501 1 92 PRO HB3 1 93 LEU H . . 3.500 3.603 3.576 3.624 0.124 1 0 "[ . 1 . 2]" 1
502 1 92 PRO HB3 1 96 ALA MB . . 4.500 4.515 4.425 4.567 0.067 19 0 "[ . 1 . 2]" 1
503 1 92 PRO HD2 1 93 LEU H . . 5.500 3.058 2.926 3.169 . 0 0 "[ . 1 . 2]" 1
504 1 92 PRO HD2 1 94 LYS HB2 . . 5.500 5.447 5.344 5.525 0.025 1 0 "[ . 1 . 2]" 1
505 1 92 PRO HD3 1 93 LEU H . . 5.500 4.346 4.281 4.430 . 0 0 "[ . 1 . 2]" 1
506 1 93 LEU H 1 94 LYS H . . 4.500 2.696 2.624 2.725 . 0 0 "[ . 1 . 2]" 1
507 1 93 LEU HA 1 96 ALA MB . . 2.700 2.044 1.995 2.101 . 0 0 "[ . 1 . 2]" 1
508 1 93 LEU HB2 1 94 LYS H . . 3.500 2.972 2.854 3.047 . 0 0 "[ . 1 . 2]" 1
509 1 93 LEU HB2 1 94 LYS HA . . 4.500 4.785 4.704 4.847 0.347 7 0 "[ . 1 . 2]" 1
510 1 93 LEU HB2 1 94 LYS HG2 . . 5.500 5.658 5.626 5.711 0.211 19 0 "[ . 1 . 2]" 1
511 1 93 LEU HB2 1 95 ASN H . . 5.500 5.282 5.163 5.416 . 0 0 "[ . 1 . 2]" 1
512 1 93 LEU QD 1 94 LYS HA . . 4.500 4.998 4.916 5.056 0.556 14 7 "[ - * * 1 * +. **]" 1
513 1 93 LEU QD 1 96 ALA MB . . 2.700 2.643 2.437 2.713 0.013 9 0 "[ . 1 . 2]" 1
514 1 94 LYS H 1 95 ASN H . . 3.500 2.582 2.500 2.645 . 0 0 "[ . 1 . 2]" 1
515 1 94 LYS H 1 96 ALA MB . . 4.500 4.478 4.395 4.542 0.042 13 0 "[ . 1 . 2]" 1
516 1 95 ASN H 1 95 ASN HB3 . . 3.500 2.662 2.384 3.600 0.100 6 0 "[ . 1 . 2]" 1
517 1 95 ASN H 1 96 ALA HA . . 5.500 5.217 5.010 5.344 . 0 0 "[ . 1 . 2]" 1
518 1 95 ASN H 1 96 ALA MB . . 5.500 4.196 4.074 4.336 . 0 0 "[ . 1 . 2]" 1
519 1 95 ASN HB2 1 96 ALA H . . 5.500 3.766 2.727 4.146 . 0 0 "[ . 1 . 2]" 1
520 1 95 ASN HB3 1 96 ALA H . . 5.500 2.927 2.512 3.783 . 0 0 "[ . 1 . 2]" 1
521 1 96 ALA H 1 97 SER H . . 5.500 3.216 2.734 4.643 . 0 0 "[ . 1 . 2]" 1
522 1 96 ALA HA 1 97 SER H . . 4.500 3.177 2.137 3.569 . 0 0 "[ . 1 . 2]" 1
523 1 97 SER HA 1 98 ASP H . . 4.500 3.056 2.091 3.580 . 0 0 "[ . 1 . 2]" 1
524 1 97 SER HA 1 99 LYS HA . . 5.500 5.591 5.436 5.710 0.210 10 0 "[ . 1 . 2]" 1
525 1 98 ASP H 1 99 LYS H . . 2.700 2.574 2.053 2.736 0.036 20 0 "[ . 1 . 2]" 1
526 1 98 ASP HA 1 99 LYS H . . 3.500 3.504 3.465 3.562 0.062 8 0 "[ . 1 . 2]" 1
527 1 98 ASP HB3 1 99 LYS H . . 2.700 2.696 2.242 2.806 0.106 15 0 "[ . 1 . 2]" 1
528 1 99 LYS H 1 100 ARG HA . . 5.500 5.004 4.627 5.488 . 0 0 "[ . 1 . 2]" 1
529 1 99 LYS HA 1 100 ARG H . . 2.700 2.305 2.112 2.722 0.022 4 0 "[ . 1 . 2]" 1
530 1 99 LYS HA 1 100 ARG HA . . 4.500 4.476 4.287 4.555 0.055 12 0 "[ . 1 . 2]" 1
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