NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369555 |
1bc4   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bc4
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 745
_Distance_constraint_stats_list.Viol_count 3970
_Distance_constraint_stats_list.Viol_total 16057.659
_Distance_constraint_stats_list.Viol_max 1.391
_Distance_constraint_stats_list.Viol_rms 0.1881
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0958
_Distance_constraint_stats_list.Viol_average_violations_only 0.2697
_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 PCA 0.338 0.070 2 0 "[ . 1 .]"
1 2 ASN 18.138 0.769 13 15 [************+*-]
1 3 TRP 55.226 0.743 4 15 [***+***********]
1 4 ALA 20.810 0.562 13 8 "[ * * *-1**+ *]"
1 5 THR 21.352 0.769 13 15 [********-***+**]
1 6 PHE 53.980 0.618 1 10 "[+** .***-** *]"
1 7 GLN 35.747 0.545 8 6 "[*** . +-1 *]"
1 8 GLN 18.950 0.429 7 0 "[ . 1 .]"
1 9 LYS 20.824 0.698 14 14 [****.*****-**+*]
1 10 HIS 20.214 0.698 14 14 [****.*****-**+*]
1 11 ILE 25.819 0.762 9 11 "[** ****+* - **]"
1 12 ILE 10.884 0.441 4 0 "[ . 1 .]"
1 13 ASN 20.498 0.518 4 1 "[ +. 1 .]"
1 14 THR 20.285 0.646 6 6 "[* **.+ 1-* .]"
1 15 PRO 9.355 0.646 6 6 "[* **.+ 1-* .]"
1 16 ILE 1.367 0.178 14 0 "[ . 1 .]"
1 17 ILE 2.103 0.147 9 0 "[ . 1 .]"
1 18 ASN 10.879 0.654 6 7 "[* * .+ *** - .]"
1 19 CYS 18.490 0.668 6 15 [*****+*******-*]
1 20 ASN 15.044 0.668 6 9 "[* * -+ *** * *]"
1 21 THR 15.066 0.654 6 7 "[* * .+ *** - .]"
1 22 ILE 16.255 0.956 9 13 "[***** **+*- ***]"
1 23 MET 6.438 0.465 11 0 "[ . 1 .]"
1 24 ASP 2.767 0.254 12 0 "[ . 1 .]"
1 25 ASN 25.459 0.424 11 0 "[ . 1 .]"
1 26 ASN 11.502 0.397 1 0 "[ . 1 .]"
1 27 ILE 18.403 1.057 11 5 "[ ** . * 1+ * .]"
1 28 TYR 46.366 1.057 11 6 "[ ** . * 1+ * -]"
1 29 ILE 14.773 0.523 15 1 "[ . 1 +]"
1 30 VAL 48.741 1.329 8 15 [*****-*+*******]
1 31 GLY 21.935 0.858 12 15 [*******-***+***]
1 32 GLY 32.478 1.226 8 15 [*******+*******]
1 33 GLN 30.196 1.329 8 14 "[-******+**** **]"
1 34 CYS 0.091 0.067 4 0 "[ . 1 .]"
1 35 LYS 1.819 0.261 9 0 "[ . 1 .]"
1 36 ARG 4.443 0.385 10 0 "[ . 1 .]"
1 37 VAL 30.894 1.048 9 15 [********+******]
1 38 ASN 11.187 0.652 11 15 [******-***+****]
1 39 THR 2.308 0.332 15 0 "[ . 1 .]"
1 40 PHE 32.218 0.956 9 13 "[***** **+** ***]"
1 41 ILE 9.858 0.592 5 1 "[ + 1 .]"
1 42 ILE 5.172 0.524 3 2 "[ +-. 1 .]"
1 43 SER 22.950 0.762 9 13 "[*-**** *+**** *]"
1 44 SER 30.414 0.876 5 15 [***-+**********]
1 45 ALA 22.459 0.746 7 12 "[** ***+ **** -*]"
1 46 THR 19.610 0.659 9 15 [***-****+******]
1 47 THR 16.536 0.683 7 14 "[ **-**+********]"
1 48 VAL 4.572 0.274 6 0 "[ . 1 .]"
1 49 LYS 11.253 0.565 11 14 "[**-*** ***+****]"
1 50 ALA 25.026 0.759 10 15 [**-******+*****]
1 51 ILE 16.895 0.759 10 15 [*********+-****]
1 52 CYS 16.822 0.429 12 0 "[ . 1 .]"
1 53 THR 5.612 0.376 15 0 "[ . 1 .]"
1 54 GLY 11.795 0.489 2 0 "[ . 1 .]"
1 55 VAL 44.441 1.057 9 15 [*******-+******]
1 56 ILE 24.090 0.849 3 15 [**+**********-*]
1 57 ASN 27.891 1.057 9 15 [********+*****-]
1 58 MET 15.731 0.412 7 0 "[ . 1 .]"
1 59 ASN 5.773 0.311 15 0 "[ . 1 .]"
1 60 VAL 26.987 1.135 13 15 [*******-****+**]
1 61 LEU 10.189 0.833 6 4 "[ * .+ 1 *-.]"
1 62 SER 10.577 0.430 8 0 "[ . 1 .]"
1 63 THR 14.021 0.694 3 15 [**+**-*********]
1 64 THR 0.000 0.000 . 0 "[ . 1 .]"
1 65 ARG 4.100 0.648 14 1 "[ . 1 +.]"
1 66 PHE 17.693 0.501 9 1 "[ . +1 .]"
1 67 GLN 9.279 0.501 9 1 "[ . +1 .]"
1 68 LEU 44.900 1.391 8 15 [*******+***-***]
1 69 ASN 16.503 0.530 14 3 "[ . 1*- +.]"
1 70 THR 8.975 0.379 12 0 "[ . 1 .]"
1 71 CYS 9.980 0.351 11 0 "[ . 1 .]"
1 72 THR 39.308 0.649 3 14 "[ *+****-*******]"
1 73 ARG 18.167 0.649 3 14 "[ *+*********-**]"
1 74 THR 4.479 0.597 12 1 "[ . 1 + .]"
1 75 SER 5.091 0.510 9 1 "[ . +1 .]"
1 76 ILE 1.670 0.510 9 1 "[ . +1 .]"
1 77 THR 3.455 0.522 11 1 "[ . 1+ .]"
1 78 PRO 3.289 0.522 11 1 "[ . 1+ .]"
1 79 ARG 3.101 0.462 10 0 "[ . 1 .]"
1 80 PRO 3.101 0.462 10 0 "[ . 1 .]"
1 81 CYS 14.004 0.838 2 11 "[*+* .*** ** -**]"
1 82 PRO 17.058 0.838 2 11 "[*+- .*** ** ***]"
1 83 TYR 22.065 0.507 3 1 "[ + . 1 .]"
1 84 SER 14.851 0.689 11 5 "[ * * 1+ *-]"
1 85 SER 14.332 0.521 10 2 "[ . + -.]"
1 86 ARG 6.841 0.435 4 0 "[ . 1 .]"
1 87 THR 3.981 0.415 2 0 "[ . 1 .]"
1 88 GLU 0.260 0.069 6 0 "[ . 1 .]"
1 89 THR 4.235 0.509 7 1 "[ . + 1 .]"
1 90 ASN 28.965 1.391 8 15 [*******+*****-*]
1 91 TYR 29.313 0.540 7 1 "[ . + 1 .]"
1 92 ILE 3.473 0.260 10 0 "[ . 1 .]"
1 93 CYS 16.152 0.833 6 4 "[ * .+ 1 *-.]"
1 94 VAL 15.696 1.135 13 12 "[**-**** * *+**]"
1 95 LYS 6.023 0.281 3 0 "[ . 1 .]"
1 96 CYS 14.044 0.421 13 0 "[ . 1 .]"
1 97 GLU 19.632 0.875 15 14 "[*****-**** ***+]"
1 98 ASN 27.468 0.631 6 5 "[ *.+** 1 -.]"
1 99 GLN 41.463 0.750 1 15 [+***********-**]
1 100 TYR 21.709 0.632 13 14 "[**-*********+ *]"
1 101 PRO 0.080 0.067 9 0 "[ . 1 .]"
1 102 VAL 10.711 0.875 15 14 "[*****-**** ***+]"
1 103 HIS 35.779 0.750 1 15 [+***********-**]
1 104 PHE 22.661 0.830 14 15 [*************+-]
1 105 ALA 18.121 0.792 13 13 [*-**.*******+*.]
1 106 GLY 11.054 0.792 13 13 [****.***-***+*.]
1 107 ILE 0.582 0.184 10 0 "[ . 1 .]"
1 108 GLY 1.471 0.346 8 0 "[ . 1 .]"
1 109 ARG 0.290 0.146 7 0 "[ . 1 .]"
1 110 CYS 16.452 0.848 4 11 "[***+*-* 1*** *]"
1 111 PRO 14.418 0.848 4 11 "[***+*-* 1*** *]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ASN H 1 3 TRP H 4.000 3.800 6.000 4.480 4.343 4.632 . 0 0 "[ . 1 .]" 1
2 1 3 TRP H 1 4 ALA H 3.000 2.500 3.300 2.649 2.590 2.734 . 0 0 "[ . 1 .]" 1
3 1 4 ALA H 1 5 THR H 3.000 2.500 3.300 2.821 2.781 2.884 . 0 0 "[ . 1 .]" 1
4 1 5 THR H 1 6 PHE H 3.000 2.500 3.300 2.579 2.541 2.615 . 0 0 "[ . 1 .]" 1
5 1 6 PHE H 1 7 GLN H 3.000 2.500 3.300 2.443 2.417 2.500 0.083 2 0 "[ . 1 .]" 1
6 1 7 GLN H 1 8 GLN H 3.000 2.500 3.300 2.595 2.506 2.655 . 0 0 "[ . 1 .]" 1
7 1 8 GLN H 1 9 LYS H 3.000 2.500 3.300 2.360 2.269 2.458 0.231 6 0 "[ . 1 .]" 1
8 1 9 LYS H 1 10 HIS H 3.000 2.500 3.300 3.105 2.758 3.292 . 0 0 "[ . 1 .]" 1
9 1 10 HIS H 1 11 ILE H 3.000 2.500 3.300 2.329 2.194 2.430 0.306 7 0 "[ . 1 .]" 1
10 1 11 ILE H 1 12 ILE H 4.000 3.800 6.000 3.564 3.359 3.722 0.441 4 0 "[ . 1 .]" 1
11 1 12 ILE H 1 13 ASN H 3.800 3.600 5.800 3.436 3.262 3.749 0.338 5 0 "[ . 1 .]" 1
12 1 13 ASN H 1 14 THR H 3.200 2.700 3.700 3.989 3.667 4.102 0.402 13 0 "[ . 1 .]" 1
13 1 17 ILE H 1 18 ASN H 3.200 2.700 3.700 2.949 2.753 3.826 0.126 12 0 "[ . 1 .]" 1
14 1 18 ASN H 1 19 CYS H 4.000 3.800 6.000 3.804 3.695 3.985 0.105 15 0 "[ . 1 .]" 1
15 1 19 CYS H 1 20 ASN H 3.200 2.700 3.700 2.600 2.561 2.641 0.139 3 0 "[ . 1 .]" 1
16 1 20 ASN H 1 21 THR H 3.000 2.500 3.300 2.624 2.519 2.737 . 0 0 "[ . 1 .]" 1
17 1 21 THR H 1 22 ILE H 3.000 2.500 3.300 2.693 2.412 2.785 0.088 12 0 "[ . 1 .]" 1
18 1 22 ILE H 1 23 MET H 3.000 2.500 3.300 2.431 2.323 2.540 0.177 2 0 "[ . 1 .]" 1
19 1 24 ASP H 1 25 ASN H 3.500 3.300 4.500 4.073 3.354 4.248 . 0 0 "[ . 1 .]" 1
20 1 25 ASN H 1 26 ASN H 4.500 4.200 6.500 4.330 4.271 4.483 . 0 0 "[ . 1 .]" 1
21 1 26 ASN H 1 27 ILE H 3.200 2.700 3.700 2.642 2.598 2.706 0.102 10 0 "[ . 1 .]" 1
22 1 27 ILE H 1 28 TYR H 3.200 2.700 3.700 2.665 2.615 2.739 0.085 13 0 "[ . 1 .]" 1
23 1 28 TYR H 1 29 ILE H 4.000 3.500 5.000 3.098 2.977 3.176 0.523 15 1 "[ . 1 +]" 1
24 1 29 ILE H 1 30 VAL H 4.500 4.200 6.500 4.385 4.303 4.438 . 0 0 "[ . 1 .]" 1
25 1 30 VAL H 1 31 GLY H 4.500 4.200 6.500 4.540 4.382 4.603 . 0 0 "[ . 1 .]" 1
26 1 31 GLY H 1 32 GLY H 3.200 2.700 3.700 3.483 3.360 3.757 0.057 1 0 "[ . 1 .]" 1
27 1 32 GLY H 1 33 GLN H 3.000 2.500 3.300 2.370 2.250 2.635 0.250 15 0 "[ . 1 .]" 1
28 1 33 GLN H 1 34 CYS H 3.000 2.500 3.500 2.662 2.433 2.932 0.067 4 0 "[ . 1 .]" 1
29 1 35 LYS H 1 36 ARG H 4.000 3.800 6.000 4.582 4.449 4.685 . 0 0 "[ . 1 .]" 1
30 1 36 ARG H 1 37 VAL H 3.000 2.500 3.300 2.484 2.313 2.654 0.187 8 0 "[ . 1 .]" 1
31 1 37 VAL H 1 38 ASN H 4.000 3.800 6.000 3.947 3.832 4.169 . 0 0 "[ . 1 .]" 1
32 1 38 ASN H 1 39 THR H 4.000 3.800 6.000 3.813 3.746 3.911 0.054 1 0 "[ . 1 .]" 1
33 1 39 THR H 1 40 PHE H 4.500 4.200 6.500 4.420 4.342 4.494 . 0 0 "[ . 1 .]" 1
34 1 41 ILE H 1 42 ILE H 4.500 4.200 6.500 4.342 4.283 4.453 . 0 0 "[ . 1 .]" 1
35 1 42 ILE H 1 43 SER H 4.500 4.200 6.500 4.271 4.076 4.425 0.124 5 0 "[ . 1 .]" 1
36 1 43 SER H 1 44 SER H 4.500 4.200 6.500 4.284 4.237 4.375 . 0 0 "[ . 1 .]" 1
37 1 44 SER H 1 45 ALA H 4.500 4.200 6.500 4.547 4.473 4.607 . 0 0 "[ . 1 .]" 1
38 1 45 ALA H 1 46 THR H 3.200 2.700 3.700 2.989 2.739 3.355 . 0 0 "[ . 1 .]" 1
39 1 46 THR H 1 47 THR H 3.200 2.700 3.700 2.664 2.527 2.814 0.173 14 0 "[ . 1 .]" 1
40 1 47 THR H 1 48 VAL H 3.000 2.500 3.300 2.527 2.506 2.593 . 0 0 "[ . 1 .]" 1
41 1 48 VAL H 1 49 LYS H 3.000 2.500 3.300 2.438 2.389 2.476 0.111 7 0 "[ . 1 .]" 1
42 1 49 LYS H 1 50 ALA H 3.000 2.500 3.300 2.641 2.605 2.692 . 0 0 "[ . 1 .]" 1
43 1 50 ALA H 1 51 ILE H 3.000 2.500 3.300 2.480 2.437 2.533 0.063 11 0 "[ . 1 .]" 1
44 1 51 ILE H 1 52 CYS H 3.500 3.000 4.500 2.658 2.623 2.693 0.377 1 0 "[ . 1 .]" 1
45 1 53 THR H 1 54 GLY H 4.500 4.300 6.500 4.394 4.312 4.432 . 0 0 "[ . 1 .]" 1
46 1 54 GLY H 1 55 VAL H 3.000 2.500 3.300 2.457 2.354 2.536 0.146 7 0 "[ . 1 .]" 1
47 1 56 ILE H 1 57 ASN H 3.500 3.000 4.000 2.952 2.925 3.042 0.075 4 0 "[ . 1 .]" 1
48 1 57 ASN H 1 58 MET H 4.500 4.000 6.500 3.722 3.616 3.801 0.384 1 0 "[ . 1 .]" 1
49 1 58 MET H 1 59 ASN H 4.500 4.300 6.500 4.415 4.378 4.432 . 0 0 "[ . 1 .]" 1
50 1 59 ASN H 1 60 VAL H 4.500 4.300 6.500 4.094 3.989 4.200 0.311 15 0 "[ . 1 .]" 1
51 1 60 VAL H 1 61 LEU H 4.500 4.300 6.500 4.486 4.430 4.535 . 0 0 "[ . 1 .]" 1
52 1 61 LEU H 1 62 SER H 4.500 4.300 7.000 4.266 4.166 4.430 0.134 5 0 "[ . 1 .]" 1
53 1 62 SER H 1 63 THR H 4.500 4.300 7.000 4.227 4.143 4.355 0.157 13 0 "[ . 1 .]" 1
54 1 63 THR H 1 64 THR H 3.500 . 5.000 2.773 2.358 4.536 . 0 0 "[ . 1 .]" 1
55 1 66 PHE H 1 67 GLN H 4.000 3.600 6.000 3.178 3.099 3.349 0.501 9 1 "[ . +1 .]" 1
56 1 67 GLN H 1 68 LEU H 4.500 4.300 6.500 4.168 3.969 4.541 0.331 9 0 "[ . 1 .]" 1
57 1 69 ASN H 1 70 THR H 4.500 4.300 6.500 3.986 3.921 4.087 0.379 12 0 "[ . 1 .]" 1
58 1 70 THR H 1 71 CYS H 4.500 4.300 6.500 4.481 4.437 4.545 . 0 0 "[ . 1 .]" 1
59 1 71 CYS H 1 72 THR H 4.500 4.300 7.000 4.151 4.092 4.209 0.208 14 0 "[ . 1 .]" 1
60 1 72 THR H 1 73 ARG H 4.500 4.300 7.000 4.578 4.533 4.605 . 0 0 "[ . 1 .]" 1
61 1 73 ARG H 1 74 THR H 4.500 4.300 6.500 4.494 4.311 4.674 . 0 0 "[ . 1 .]" 1
62 1 74 THR H 1 75 SER H 3.200 2.700 3.700 3.168 2.841 3.906 0.206 12 0 "[ . 1 .]" 1
63 1 75 SER H 1 76 ILE H 4.000 3.800 6.000 4.204 3.661 4.632 0.139 11 0 "[ . 1 .]" 1
64 1 76 ILE H 1 77 THR H 4.500 4.300 6.500 4.426 4.211 4.722 0.089 1 0 "[ . 1 .]" 1
65 1 83 TYR H 1 84 SER H 4.500 4.300 6.500 4.376 4.269 4.502 0.031 6 0 "[ . 1 .]" 1
66 1 84 SER H 1 85 SER H 4.500 4.300 6.500 4.407 4.261 4.580 0.039 1 0 "[ . 1 .]" 1
67 1 85 SER H 1 86 ARG H 4.500 4.300 6.500 4.599 4.573 4.637 . 0 0 "[ . 1 .]" 1
68 1 86 ARG H 1 87 THR H 4.500 4.300 6.500 4.265 4.086 4.424 0.214 5 0 "[ . 1 .]" 1
69 1 87 THR H 1 88 GLU H 4.500 4.300 6.500 4.543 4.439 4.635 . 0 0 "[ . 1 .]" 1
70 1 88 GLU H 1 89 THR H 4.500 4.300 6.500 4.381 4.333 4.402 . 0 0 "[ . 1 .]" 1
71 1 89 THR H 1 90 ASN H 4.500 4.300 6.500 4.662 4.584 4.693 . 0 0 "[ . 1 .]" 1
72 1 90 ASN H 1 91 TYR H 4.500 4.300 6.500 3.952 3.910 4.069 0.390 15 0 "[ . 1 .]" 1
73 1 91 TYR H 1 92 ILE H 4.500 4.300 5.500 4.165 4.040 4.421 0.260 10 0 "[ . 1 .]" 1
74 1 93 CYS H 1 94 VAL H 4.500 4.300 6.500 4.227 3.935 4.531 0.365 15 0 "[ . 1 .]" 1
75 1 94 VAL H 1 95 LYS H 4.500 4.300 6.500 4.496 4.393 4.574 . 0 0 "[ . 1 .]" 1
76 1 95 LYS H 1 96 CYS H 4.500 4.300 6.500 4.448 4.375 4.523 . 0 0 "[ . 1 .]" 1
77 1 96 CYS H 1 97 GLU H 4.000 3.500 5.000 4.366 4.294 4.421 . 0 0 "[ . 1 .]" 1
78 1 97 GLU H 1 98 ASN H 4.500 4.300 6.500 4.368 4.280 4.422 0.020 9 0 "[ . 1 .]" 1
79 1 98 ASN H 1 99 GLN H 3.500 3.000 4.000 2.623 2.578 2.686 0.422 11 0 "[ . 1 .]" 1
80 1 99 GLN H 1 100 TYR H 3.000 2.500 3.300 2.968 2.875 3.023 . 0 0 "[ . 1 .]" 1
81 1 102 VAL H 1 103 HIS H 3.000 2.500 3.500 2.395 2.354 2.459 0.146 12 0 "[ . 1 .]" 1
82 1 103 HIS H 1 104 PHE H 4.500 4.300 6.500 4.354 4.092 4.453 0.208 5 0 "[ . 1 .]" 1
83 1 104 PHE H 1 105 ALA H 4.500 4.300 6.500 4.425 4.315 4.518 . 0 0 "[ . 1 .]" 1
84 1 105 ALA H 1 106 GLY H 2.800 2.300 3.300 2.429 2.137 2.725 0.163 9 0 "[ . 1 .]" 1
85 1 30 VAL H 1 33 GLN H 3.500 3.000 4.500 4.195 4.067 4.407 . 0 0 "[ . 1 .]" 1
86 1 38 ASN H 1 71 CYS H 3.500 3.000 4.500 4.089 3.851 4.269 . 0 0 "[ . 1 .]" 1
87 1 40 PHE H 1 69 ASN H 3.500 3.000 4.500 4.041 3.879 4.252 . 0 0 "[ . 1 .]" 1
88 1 40 PHE H 1 71 CYS H 4.000 3.500 5.000 3.453 3.365 3.549 0.135 10 0 "[ . 1 .]" 1
89 1 60 VAL H 1 94 VAL H 3.500 3.000 4.000 3.902 3.513 4.012 0.012 11 0 "[ . 1 .]" 1
90 1 60 VAL H 1 96 CYS H 4.300 3.800 5.300 4.314 4.204 4.505 . 0 0 "[ . 1 .]" 1
91 1 62 SER H 1 92 ILE H 3.500 3.000 4.000 3.417 3.150 3.771 . 0 0 "[ . 1 .]" 1
92 1 68 LEU H 1 88 GLU H 3.500 3.000 4.500 3.215 2.934 3.402 0.066 9 0 "[ . 1 .]" 1
93 1 70 THR H 1 86 ARG H 3.500 3.000 4.000 3.268 3.092 3.692 . 0 0 "[ . 1 .]" 1
94 1 72 THR H 1 84 SER H 3.500 3.000 4.500 2.852 2.765 2.928 0.235 2 0 "[ . 1 .]" 1
95 1 66 PHE H 1 90 ASN H 3.500 3.000 4.500 2.975 2.856 3.410 0.144 14 0 "[ . 1 .]" 1
96 1 66 PHE H 1 91 TYR H 3.500 3.000 4.500 4.849 4.648 4.921 0.421 10 0 "[ . 1 .]" 1
97 1 68 LEU H 1 91 TYR H 4.000 3.700 5.500 5.785 5.668 6.040 0.540 7 1 "[ . + 1 .]" 1
98 1 91 TYR H 1 93 CYS H 4.500 4.000 7.000 7.223 7.108 7.296 0.296 2 0 "[ . 1 .]" 1
99 1 93 CYS H 1 106 GLY H 3.500 3.000 4.500 3.618 3.050 4.015 . 0 0 "[ . 1 .]" 1
100 1 95 LYS H 1 103 HIS H 3.500 3.000 4.500 3.548 3.172 3.780 . 0 0 "[ . 1 .]" 1
101 1 58 MET H 1 96 CYS H 3.500 3.000 4.000 2.826 2.659 2.909 0.341 7 0 "[ . 1 .]" 1
102 1 97 GLU H 1 100 TYR H 3.000 2.500 3.500 3.380 3.090 3.653 0.153 1 0 "[ . 1 .]" 1
103 1 37 VAL HA 1 72 THR HA 2.800 2.300 3.300 2.325 2.202 2.523 0.098 9 0 "[ . 1 .]" 1
104 1 39 THR HA 1 70 THR HA 2.800 2.300 3.300 2.371 2.214 2.599 0.086 1 0 "[ . 1 .]" 1
105 1 57 ASN HA 1 97 GLU HA 2.800 2.300 3.300 2.719 2.530 2.823 . 0 0 "[ . 1 .]" 1
106 1 59 ASN HA 1 95 LYS HA 2.800 2.300 3.300 2.519 2.234 2.659 0.066 13 0 "[ . 1 .]" 1
107 1 65 ARG HA 1 91 TYR HA 2.800 2.300 3.800 3.933 3.796 4.103 0.303 15 0 "[ . 1 .]" 1
108 1 41 ILE HA 1 68 LEU HA 2.800 2.300 3.300 2.309 2.173 2.597 0.127 14 0 "[ . 1 .]" 1
109 1 71 CYS HA 1 85 SER HA 2.800 2.300 3.300 2.391 2.291 2.516 0.009 3 0 "[ . 1 .]" 1
110 1 73 ARG HA 1 83 TYR HA 2.800 2.300 3.300 2.791 2.587 2.996 . 0 0 "[ . 1 .]" 1
111 1 69 ASN HA 1 87 THR HA 2.800 2.300 3.300 2.723 2.552 2.959 . 0 0 "[ . 1 .]" 1
112 1 61 LEU HA 1 93 CYS HA 2.800 2.300 3.300 2.199 1.985 2.618 0.315 10 0 "[ . 1 .]" 1
113 1 96 CYS HA 1 101 PRO HA 2.800 2.300 3.300 2.490 2.233 2.649 0.067 9 0 "[ . 1 .]" 1
114 1 94 VAL HA 1 104 PHE HA 2.800 2.300 3.600 2.507 2.241 2.652 0.059 14 0 "[ . 1 .]" 1
115 1 92 ILE HA 1 107 ILE HA 2.800 2.300 3.300 3.252 2.838 3.484 0.184 10 0 "[ . 1 .]" 1
116 1 3 TRP HA 1 7 GLN H 4.000 3.500 6.000 4.061 3.890 4.339 . 0 0 "[ . 1 .]" 1
117 1 5 THR HA 1 7 GLN H 4.000 3.500 6.000 4.003 3.901 4.121 . 0 0 "[ . 1 .]" 1
118 1 4 ALA HA 1 8 GLN H 4.000 3.500 5.500 4.960 4.813 5.101 . 0 0 "[ . 1 .]" 1
119 1 6 PHE HA 1 10 HIS H 4.000 3.500 5.500 4.164 4.074 4.285 . 0 0 "[ . 1 .]" 1
120 1 7 GLN HA 1 11 ILE H 3.200 2.700 4.200 4.051 3.575 4.418 0.218 5 0 "[ . 1 .]" 1
121 1 12 ILE H 1 42 ILE HA 4.000 3.500 5.000 4.510 3.675 4.959 . 0 0 "[ . 1 .]" 1
122 1 19 CYS HA 1 23 MET H 4.000 3.500 5.500 4.120 3.885 4.362 . 0 0 "[ . 1 .]" 1
123 1 21 THR HA 1 24 ASP H 4.000 3.500 5.000 3.723 3.343 4.209 0.157 15 0 "[ . 1 .]" 1
124 1 22 ILE HA 1 24 ASP H 4.000 3.500 5.000 3.884 3.712 4.870 . 0 0 "[ . 1 .]" 1
125 1 26 ASN HA 1 28 TYR H 4.000 3.500 5.000 3.425 3.376 3.502 0.124 2 0 "[ . 1 .]" 1
126 1 26 ASN HA 1 29 ILE H 4.000 3.500 5.000 5.069 5.002 5.144 0.144 12 0 "[ . 1 .]" 1
127 1 27 ILE HA 1 29 ILE H 4.000 3.500 5.000 4.410 3.912 4.727 . 0 0 "[ . 1 .]" 1
128 1 29 ILE HA 1 33 GLN H 4.500 4.000 6.000 6.103 5.668 6.213 0.213 6 0 "[ . 1 .]" 1
129 1 29 ILE HA 1 35 LYS H 4.300 3.800 5.800 4.534 3.715 5.491 0.085 12 0 "[ . 1 .]" 1
130 1 38 ASN H 1 70 THR HA 4.000 3.500 5.500 5.599 5.283 5.740 0.240 10 0 "[ . 1 .]" 1
131 1 38 ASN H 1 72 THR HA 2.800 2.500 3.800 3.008 2.703 3.252 . 0 0 "[ . 1 .]" 1
132 1 40 PHE H 1 70 THR HA 2.800 2.500 3.800 2.608 2.434 2.727 0.066 1 0 "[ . 1 .]" 1
133 1 40 PHE H 1 72 THR HA 4.500 4.000 7.300 7.603 7.552 7.676 0.376 4 0 "[ . 1 .]" 1
134 1 11 ILE HA 1 41 ILE H 2.800 2.500 3.800 4.148 4.042 4.392 0.592 5 1 "[ + 1 .]" 1
135 1 42 ILE H 1 68 LEU HA 2.800 2.500 3.800 2.371 2.294 2.548 0.206 5 0 "[ . 1 .]" 1
136 1 13 ASN HA 1 43 SER H 3.500 3.000 4.500 4.719 4.659 4.922 0.422 5 0 "[ . 1 .]" 1
137 1 49 LYS HA 1 51 ILE H 4.300 3.800 5.300 4.510 4.408 4.590 . 0 0 "[ . 1 .]" 1
138 1 55 VAL H 1 99 GLN HA 3.000 2.500 4.000 3.918 3.805 4.178 0.178 8 0 "[ . 1 .]" 1
139 1 57 ASN H 1 96 CYS HA 4.500 4.000 6.000 6.175 6.051 6.403 0.403 15 0 "[ . 1 .]" 1
140 1 58 MET H 1 97 GLU HA 3.500 3.200 4.500 4.177 4.007 4.268 . 0 0 "[ . 1 .]" 1
141 1 60 VAL H 1 93 CYS HA 3.500 3.000 5.000 5.261 5.100 5.374 0.374 5 0 "[ . 1 .]" 1
142 1 60 VAL H 1 95 LYS HA 2.800 2.500 3.800 2.910 2.568 3.135 . 0 0 "[ . 1 .]" 1
143 1 62 SER H 1 93 CYS HA 2.800 2.500 3.800 3.418 2.905 3.927 0.127 7 0 "[ . 1 .]" 1
144 1 62 SER H 1 108 GLY QA 4.000 3.500 5.500 4.884 4.527 5.053 . 0 0 "[ . 1 .]" 1
145 1 66 PHE H 1 90 ASN HA 4.000 3.500 4.500 4.299 4.181 4.835 0.335 7 0 "[ . 1 .]" 1
146 1 66 PHE H 1 91 TYR HA 3.500 3.000 4.500 4.225 3.322 4.403 . 0 0 "[ . 1 .]" 1
147 1 41 ILE HA 1 68 LEU H 4.000 3.500 5.500 5.250 5.101 5.529 0.029 9 0 "[ . 1 .]" 1
148 1 68 LEU H 1 87 THR HA 4.000 3.500 5.500 4.850 4.639 5.108 . 0 0 "[ . 1 .]" 1
149 1 68 LEU H 1 89 THR HA 4.500 4.000 5.500 4.090 3.921 4.446 0.079 9 0 "[ . 1 .]" 1
150 1 68 LEU H 1 90 ASN HA 4.000 3.500 5.000 3.686 3.531 4.123 . 0 0 "[ . 1 .]" 1
151 1 41 ILE HA 1 69 ASN H 2.800 2.500 4.300 2.541 2.358 2.706 0.142 7 0 "[ . 1 .]" 1
152 1 70 THR H 1 87 THR HA 2.800 2.500 4.300 3.375 3.058 3.652 . 0 0 "[ . 1 .]" 1
153 1 37 VAL HA 1 71 CYS H 4.300 3.800 5.300 5.438 5.324 5.583 0.283 14 0 "[ . 1 .]" 1
154 1 39 THR HA 1 71 CYS H 2.800 2.500 3.800 2.990 2.757 3.148 . 0 0 "[ . 1 .]" 1
155 1 72 THR H 1 85 SER HA 2.800 2.500 3.800 3.950 3.795 4.049 0.249 11 0 "[ . 1 .]" 1
156 1 36 ARG HA 1 73 ARG H 3.200 2.700 3.700 3.812 3.731 3.899 0.199 7 0 "[ . 1 .]" 1
157 1 37 VAL HA 1 73 ARG H 2.800 2.500 3.800 2.791 2.589 3.034 . 0 0 "[ . 1 .]" 1
158 1 74 THR H 1 83 TYR HA 2.800 2.500 3.800 3.126 2.398 3.753 0.102 11 0 "[ . 1 .]" 1
159 1 71 CYS HA 1 84 SER H 4.000 3.700 5.000 3.887 3.755 4.135 . 0 0 "[ . 1 .]" 1
160 1 73 ARG HA 1 84 SER H 3.800 3.300 4.800 4.324 4.070 4.531 . 0 0 "[ . 1 .]" 1
161 1 71 CYS HA 1 86 ARG H 4.000 3.500 5.500 3.877 3.652 4.135 . 0 0 "[ . 1 .]" 1
162 1 69 ASN HA 1 88 GLU H 4.000 3.500 5.000 4.291 4.071 4.469 . 0 0 "[ . 1 .]" 1
163 1 65 ARG HA 1 91 TYR H 4.000 3.500 5.500 4.578 4.425 5.004 . 0 0 "[ . 1 .]" 1
164 1 89 THR HA 1 91 TYR H 2.800 2.500 5.000 5.272 5.170 5.509 0.509 7 1 "[ . + 1 .]" 1
165 1 91 TYR H 1 108 GLY QA 4.300 3.800 5.500 4.946 4.687 5.118 . 0 0 "[ . 1 .]" 1
166 1 59 ASN HA 1 94 VAL H 4.000 3.500 5.500 5.577 5.071 5.700 0.200 11 0 "[ . 1 .]" 1
167 1 61 LEU HA 1 94 VAL H 2.800 2.500 3.800 2.660 2.380 3.168 0.120 14 0 "[ . 1 .]" 1
168 1 95 LYS H 1 103 HIS HA 4.000 3.500 5.500 5.275 5.068 5.403 . 0 0 "[ . 1 .]" 1
169 1 59 ASN HA 1 96 CYS H 2.800 2.500 3.800 3.584 3.368 3.719 . 0 0 "[ . 1 .]" 1
170 1 56 ILE HA 1 98 ASN H 3.200 2.700 3.700 2.500 2.390 2.633 0.310 6 0 "[ . 1 .]" 1
171 1 57 ASN HA 1 98 ASN H 4.000 3.500 5.500 4.641 4.241 4.838 . 0 0 "[ . 1 .]" 1
172 1 56 ILE HA 1 99 GLN H 2.800 2.500 3.800 2.439 2.297 2.686 0.203 7 0 "[ . 1 .]" 1
173 1 96 CYS HA 1 100 TYR H 3.800 3.300 4.800 4.369 4.087 4.862 0.062 9 0 "[ . 1 .]" 1
174 1 97 GLU HA 1 100 TYR H 4.000 3.500 5.500 4.834 4.662 5.109 . 0 0 "[ . 1 .]" 1
175 1 96 CYS HA 1 102 VAL H 2.800 2.500 3.800 2.798 2.458 2.955 0.042 15 0 "[ . 1 .]" 1
176 1 95 LYS HA 1 103 HIS H 4.000 3.700 5.000 5.231 5.127 5.281 0.281 3 0 "[ . 1 .]" 1
177 1 94 VAL HA 1 105 ALA H 2.800 2.300 3.800 2.461 2.268 2.717 0.032 14 0 "[ . 1 .]" 1
178 1 92 ILE HA 1 108 GLY H 3.200 2.700 4.200 2.770 2.469 3.045 0.231 10 0 "[ . 1 .]" 1
179 1 3 TRP HA 1 6 PHE H 2.800 2.500 3.800 3.782 3.619 3.886 0.086 15 0 "[ . 1 .]" 1
180 1 4 ALA HA 1 7 GLN H 2.800 2.500 3.800 3.293 3.152 3.367 . 0 0 "[ . 1 .]" 1
181 1 5 THR HA 1 8 GLN H 2.800 2.500 3.800 3.659 3.533 3.842 0.042 6 0 "[ . 1 .]" 1
182 1 6 PHE HA 1 9 LYS H 2.800 2.500 3.800 2.599 2.499 2.745 0.001 15 0 "[ . 1 .]" 1
183 1 7 GLN HA 1 10 HIS H 2.800 2.500 3.800 3.969 3.603 4.168 0.368 14 0 "[ . 1 .]" 1
184 1 8 GLN HA 1 11 ILE H 2.800 2.500 3.800 3.313 2.962 3.888 0.088 14 0 "[ . 1 .]" 1
185 1 19 CYS HA 1 22 ILE H 2.800 2.500 3.800 3.642 2.981 3.848 0.048 11 0 "[ . 1 .]" 1
186 1 45 ALA HA 1 48 VAL H 2.800 2.500 3.800 3.778 3.609 3.867 0.067 5 0 "[ . 1 .]" 1
187 1 46 THR HA 1 49 LYS H 2.800 2.500 3.800 2.852 2.718 2.961 . 0 0 "[ . 1 .]" 1
188 1 47 THR HA 1 50 ALA H 2.800 2.500 3.800 3.398 3.310 3.537 . 0 0 "[ . 1 .]" 1
189 1 48 VAL HA 1 51 ILE H 2.800 2.500 3.800 3.254 3.058 3.408 . 0 0 "[ . 1 .]" 1
190 1 49 LYS HA 1 52 CYS H 4.300 3.800 5.300 3.678 3.607 3.729 0.193 1 0 "[ . 1 .]" 1
191 1 50 ALA HA 1 53 THR H 3.500 3.200 4.500 3.907 3.695 4.195 . 0 0 "[ . 1 .]" 1
192 1 2 ASN H 1 5 THR HB 3.000 2.500 4.000 3.712 3.389 4.214 0.214 8 0 "[ . 1 .]" 1
193 1 2 ASN H 1 5 THR MG 4.000 3.500 6.000 4.800 4.572 5.032 . 0 0 "[ . 1 .]" 1
194 1 2 ASN H 1 102 VAL QG 4.000 3.500 6.000 4.023 3.740 4.356 . 0 0 "[ . 1 .]" 1
195 1 3 TRP HA 1 6 PHE HB2 3.200 2.700 3.700 3.703 3.609 3.770 0.070 6 0 "[ . 1 .]" 1
196 1 3 TRP HA 1 6 PHE HB3 3.100 2.600 3.600 2.390 2.283 2.428 0.317 5 0 "[ . 1 .]" 1
197 1 3 TRP HA 1 3 TRP HD1 4.000 3.500 4.000 4.105 4.020 4.152 0.152 6 0 "[ . 1 .]" 1
198 1 3 TRP HA 1 3 TRP HE3 2.500 . 3.000 2.839 2.761 2.964 . 0 0 "[ . 1 .]" 1
199 1 3 TRP HE3 1 6 PHE HA 3.500 3.000 5.500 5.971 5.853 6.080 0.580 10 4 "[* . -*+ .]" 1
200 1 3 TRP HH2 1 46 THR HA 3.800 3.300 4.800 3.426 3.229 3.595 0.071 13 0 "[ . 1 .]" 1
201 1 3 TRP HH2 1 46 THR HB 3.500 3.000 4.500 5.034 4.871 5.159 0.659 9 10 "[ **-.* *+1****.]" 1
202 1 4 ALA HA 1 7 GLN QB 3.200 2.700 4.200 2.546 2.388 2.679 0.312 8 0 "[ . 1 .]" 1
203 1 4 ALA MB 1 5 THR H 3.200 2.700 4.200 2.213 2.138 2.336 0.562 13 7 "[ * * *-1**+ .]" 1
204 1 5 THR HA 1 8 GLN QB 3.200 2.700 3.700 3.379 3.246 3.480 . 0 0 "[ . 1 .]" 1
205 1 5 THR HA 1 8 GLN QG 4.000 3.500 5.500 4.889 4.619 5.042 . 0 0 "[ . 1 .]" 1
206 1 5 THR MG 1 6 PHE H 4.000 3.500 6.000 3.963 3.769 4.214 . 0 0 "[ . 1 .]" 1
207 1 6 PHE QD 1 103 HIS HA 3.200 3.000 5.000 4.327 4.060 4.553 . 0 0 "[ . 1 .]" 1
208 1 3 TRP HA 1 6 PHE QD 4.000 3.500 4.500 3.798 3.596 3.906 . 0 0 "[ . 1 .]" 1
209 1 6 PHE HB2 1 6 PHE QD 3.200 2.700 4.700 2.418 2.389 2.486 0.311 8 0 "[ . 1 .]" 1
210 1 6 PHE HB3 1 6 PHE QD 3.000 2.500 4.500 2.461 2.390 2.492 0.110 10 0 "[ . 1 .]" 1
211 1 6 PHE QD 1 7 GLN HA 4.000 3.500 6.500 3.170 3.091 3.290 0.409 7 0 "[ . 1 .]" 1
212 1 6 PHE QD 1 104 PHE HA 4.000 3.500 6.800 6.442 6.339 6.606 . 0 0 "[ . 1 .]" 1
213 1 6 PHE HB2 1 6 PHE QE 4.300 3.800 5.800 4.466 4.451 4.491 . 0 0 "[ . 1 .]" 1
214 1 6 PHE QE 1 7 GLN HA 4.000 3.500 6.500 4.713 4.405 4.888 . 0 0 "[ . 1 .]" 1
215 1 6 PHE QE 1 103 HIS HA . 4.000 4.000 3.836 3.740 3.927 0.260 10 0 "[ . 1 .]" 1
216 1 6 PHE QE 1 104 PHE HA 3.200 2.700 4.700 4.394 4.289 4.551 . 0 0 "[ . 1 .]" 1
217 1 3 TRP HA 1 6 PHE HZ 4.000 3.500 7.000 7.350 7.248 7.404 0.404 14 0 "[ . 1 .]" 1
218 1 6 PHE HZ 1 104 PHE HA 4.500 4.000 6.000 5.291 5.069 5.527 . 0 0 "[ . 1 .]" 1
219 1 5 THR HB 1 7 GLN H 4.000 3.500 6.000 4.966 4.867 5.225 . 0 0 "[ . 1 .]" 1
220 1 5 THR MG 1 8 GLN H 4.500 4.300 6.500 4.675 4.420 5.274 . 0 0 "[ . 1 .]" 1
221 1 8 GLN HA 1 11 ILE HB 3.400 2.900 3.900 3.912 3.415 4.138 0.238 7 0 "[ . 1 .]" 1
222 1 8 GLN QG 1 9 LYS H 4.500 4.300 6.500 4.480 4.358 4.587 . 0 0 "[ . 1 .]" 1
223 1 11 ILE MG 1 12 ILE H 4.000 3.500 6.000 3.693 3.434 3.878 0.066 8 0 "[ . 1 .]" 1
224 1 12 ILE HB 1 14 THR H 3.200 2.700 4.200 4.484 4.309 4.609 0.409 5 0 "[ . 1 .]" 1
225 1 14 THR HA 1 15 PRO QD 3.200 2.700 3.700 2.204 2.054 2.353 0.646 6 6 "[* **.+ 1-* .]" 1
226 1 14 THR HB 1 15 PRO QD 4.000 3.500 5.500 4.022 3.035 4.316 0.465 12 0 "[ . 1 .]" 1
227 1 17 ILE MD 1 18 ASN H 4.000 3.500 6.500 5.027 4.251 5.470 . 0 0 "[ . 1 .]" 1
228 1 18 ASN QB 1 21 THR H 4.000 3.500 5.500 2.978 2.846 3.121 0.654 6 7 "[* * .+ *** - .]" 1
229 1 21 THR HA 1 24 ASP HB3 3.800 3.300 4.300 4.233 4.185 4.285 . 0 0 "[ . 1 .]" 1
230 1 21 THR HA 1 24 ASP HB2 3.400 2.900 3.900 3.121 2.944 3.182 . 0 0 "[ . 1 .]" 1
231 1 18 ASN HB2 1 21 THR HB 3.300 2.800 3.800 3.845 3.698 3.968 0.168 1 0 "[ . 1 .]" 1
232 1 18 ASN HB3 1 21 THR HB 3.800 3.300 4.300 4.154 3.839 4.388 0.088 11 0 "[ . 1 .]" 1
233 1 21 THR MG 1 22 ILE H 4.500 4.000 7.000 4.128 3.908 4.293 0.092 4 0 "[ . 1 .]" 1
234 1 22 ILE MG 1 23 MET H 4.000 3.500 6.500 3.908 3.782 4.074 . 0 0 "[ . 1 .]" 1
235 1 25 ASN H 1 28 TYR HB3 4.000 3.500 5.000 5.120 5.034 5.201 0.201 4 0 "[ . 1 .]" 1
236 1 25 ASN H 1 28 TYR HB2 4.300 3.800 5.300 3.624 3.531 3.691 0.269 12 0 "[ . 1 .]" 1
237 1 25 ASN HB2 1 27 ILE H 3.200 2.700 3.700 4.081 4.031 4.124 0.424 11 0 "[ . 1 .]" 1
238 1 25 ASN HB3 1 27 ILE H 3.500 3.000 4.000 2.812 2.739 2.888 0.261 13 0 "[ . 1 .]" 1
239 1 25 ASN HB2 1 28 TYR H 4.500 4.000 6.000 5.362 5.307 5.408 . 0 0 "[ . 1 .]" 1
240 1 25 ASN HB3 1 28 TYR H 4.300 3.800 5.300 3.714 3.661 3.765 0.139 14 0 "[ . 1 .]" 1
241 1 27 ILE MG 1 28 TYR H 4.000 3.500 6.500 3.913 2.910 4.233 0.590 11 1 "[ . 1+ .]" 1
242 1 9 LYS HA 1 28 TYR QE 3.200 2.700 4.700 4.008 3.830 4.218 . 0 0 "[ . 1 .]" 1
243 1 23 MET HA 1 28 TYR QE 3.500 3.000 4.500 3.957 2.990 4.251 0.010 13 0 "[ . 1 .]" 1
244 1 27 ILE MD 1 28 TYR QE 4.000 3.700 6.000 4.078 2.734 4.424 0.966 13 1 "[ . 1 + .]" 1
245 1 27 ILE MG 1 28 TYR QE 4.000 3.700 6.000 3.428 2.643 4.532 1.057 11 4 "[ -* . * 1+ .]" 1
246 1 8 GLN QB 1 28 TYR QD 4.000 3.500 6.500 4.986 4.478 5.222 . 0 0 "[ . 1 .]" 1
247 1 8 GLN QG 1 28 TYR QD 4.500 4.000 7.000 5.264 4.286 5.638 . 0 0 "[ . 1 .]" 1
248 1 9 LYS HA 1 28 TYR QD 4.500 4.000 7.000 6.086 5.673 6.280 . 0 0 "[ . 1 .]" 1
249 1 23 MET HA 1 28 TYR QD 4.000 3.500 6.500 3.176 3.035 3.372 0.465 11 0 "[ . 1 .]" 1
250 1 25 ASN HB2 1 28 TYR QD 3.400 2.900 3.900 3.624 3.539 3.703 . 0 0 "[ . 1 .]" 1
251 1 25 ASN HB3 1 28 TYR QD 3.000 2.500 3.500 2.340 2.222 2.436 0.278 4 0 "[ . 1 .]" 1
252 1 28 TYR HA 1 28 TYR QD 3.200 2.700 3.700 2.304 2.228 2.389 0.472 12 0 "[ . 1 .]" 1
253 1 28 TYR HB3 1 28 TYR QD 3.000 2.500 3.500 2.604 2.555 2.648 . 0 0 "[ . 1 .]" 1
254 1 28 TYR HB2 1 28 TYR QD 3.000 2.500 3.500 2.306 2.285 2.330 0.215 2 0 "[ . 1 .]" 1
255 1 30 VAL QG 1 31 GLY H 3.200 2.700 5.200 1.886 1.842 1.905 0.858 12 15 [*****-*****+***] 1
256 1 29 ILE MG 1 32 GLY H 3.800 3.300 5.300 3.877 3.731 4.053 . 0 0 "[ . 1 .]" 1
257 1 30 VAL HA 1 32 GLY H 3.500 3.000 5.000 4.670 4.500 5.088 0.088 1 0 "[ . 1 .]" 1
258 1 29 ILE MG 1 33 GLN H 3.500 3.000 5.000 4.277 4.042 4.396 . 0 0 "[ . 1 .]" 1
259 1 31 GLY QA 1 33 GLN H 3.500 3.000 5.000 4.668 4.586 4.829 . 0 0 "[ . 1 .]" 1
260 1 35 LYS QG 1 37 VAL H 3.500 3.000 5.000 3.593 2.739 4.458 0.261 9 0 "[ . 1 .]" 1
261 1 37 VAL QG 1 38 ASN H 3.200 2.700 5.200 2.813 2.374 3.108 0.326 11 0 "[ . 1 .]" 1
262 1 38 ASN H 1 70 THR MG 3.500 3.000 5.000 4.100 3.930 4.202 . 0 0 "[ . 1 .]" 1
263 1 39 THR MG 1 40 PHE H 3.500 3.000 5.000 2.888 2.668 3.152 0.332 15 0 "[ . 1 .]" 1
264 1 40 PHE H 1 69 ASN HB2 4.500 4.000 5.500 5.414 5.349 5.473 . 0 0 "[ . 1 .]" 1
265 1 40 PHE H 1 69 ASN HB3 4.000 3.500 5.000 3.957 3.898 4.029 . 0 0 "[ . 1 .]" 1
266 1 39 THR HA 1 40 PHE QD 4.000 3.500 6.500 4.544 4.409 4.613 . 0 0 "[ . 1 .]" 1
267 1 40 PHE QD 1 70 THR HA 4.000 3.500 5.000 4.371 4.118 4.499 . 0 0 "[ . 1 .]" 1
268 1 22 ILE MD 1 40 PHE QE 4.000 3.500 6.000 2.751 2.544 3.570 0.956 9 13 "[***** **+*- ***]" 1
269 1 11 ILE MD 1 41 ILE H 4.300 3.800 6.800 5.386 4.776 5.901 . 0 0 "[ . 1 .]" 1
270 1 42 ILE H 1 66 PHE QB 4.500 4.000 6.000 5.410 5.267 5.507 . 0 0 "[ . 1 .]" 1
271 1 42 ILE H 1 68 LEU QD 4.500 4.000 6.500 4.927 4.886 4.983 . 0 0 "[ . 1 .]" 1
272 1 11 ILE MG 1 43 SER H 4.200 3.700 6.700 3.306 2.938 4.061 0.762 9 7 "[** . *+* - *]" 1
273 1 42 ILE MG 1 43 SER H 4.000 3.500 6.500 3.789 2.976 4.247 0.524 3 2 "[ +-. 1 .]" 1
274 1 11 ILE MG 1 45 ALA H 4.000 3.500 6.500 3.179 2.754 4.297 0.746 7 5 "[ .-+ *1 * *.]" 1
275 1 48 VAL QG 1 49 LYS H 3.200 2.700 5.200 3.316 3.241 3.356 . 0 0 "[ . 1 .]" 1
276 1 50 ALA MB 1 51 ILE H 4.000 3.500 6.000 2.779 2.741 2.822 0.759 10 15 [*********+-****] 1
277 1 53 THR MG 1 54 GLY H 3.500 3.000 5.000 3.004 2.911 3.118 0.089 13 0 "[ . 1 .]" 1
278 1 54 GLY H 1 99 GLN QB 4.000 3.500 6.500 3.494 3.131 4.972 0.369 15 0 "[ . 1 .]" 1
279 1 54 GLY H 1 99 GLN QG 4.500 4.000 6.500 4.925 3.639 5.424 0.361 7 0 "[ . 1 .]" 1
280 1 53 THR HA 1 55 VAL H 3.800 3.300 4.800 4.522 4.416 4.619 . 0 0 "[ . 1 .]" 1
281 1 55 VAL QG 1 56 ILE H 3.200 2.700 4.700 1.868 1.851 1.880 0.849 3 15 [**+****-*******] 1
282 1 55 VAL QG 1 57 ASN H 3.500 3.000 5.000 1.988 1.943 2.039 1.057 9 15 [********+*****-] 1
283 1 57 ASN HA 1 97 GLU QG 3.500 3.000 4.500 4.050 3.953 4.113 . 0 0 "[ . 1 .]" 1
284 1 55 VAL QG 1 58 MET H 4.000 3.500 6.000 4.048 3.845 4.198 . 0 0 "[ . 1 .]" 1
285 1 58 MET H 1 96 CYS QB 3.500 3.000 4.500 3.365 3.228 3.637 . 0 0 "[ . 1 .]" 1
286 1 60 VAL H 1 94 VAL QG 4.500 4.000 6.500 3.345 2.865 4.632 1.135 13 12 "[**-**** * *+**]" 1
287 1 62 SER H 1 94 VAL QG 3.200 2.700 5.200 3.146 2.630 3.644 0.070 8 0 "[ . 1 .]" 1
288 1 39 THR MG 1 69 ASN H 3.500 3.000 5.000 4.109 3.846 4.238 . 0 0 "[ . 1 .]" 1
289 1 40 PHE HB2 1 69 ASN H 4.000 3.500 4.800 3.788 3.523 4.190 . 0 0 "[ . 1 .]" 1
290 1 40 PHE HB3 1 69 ASN H 4.500 4.000 5.500 4.873 4.563 5.382 . 0 0 "[ . 1 .]" 1
291 1 68 LEU QD 1 69 ASN H 3.200 2.700 5.200 3.369 2.876 3.484 . 0 0 "[ . 1 .]" 1
292 1 69 ASN HA 1 87 THR MG 3.200 2.700 4.700 2.985 2.285 3.724 0.415 2 0 "[ . 1 .]" 1
293 1 70 THR H 1 86 ARG QB 3.200 2.700 4.700 4.004 3.522 4.288 . 0 0 "[ . 1 .]" 1
294 1 71 CYS HA 1 72 THR HB 4.500 4.000 6.000 4.946 4.874 5.016 . 0 0 "[ . 1 .]" 1
295 1 70 THR MG 1 71 CYS HA 4.500 4.000 6.500 3.889 3.649 4.010 0.351 11 0 "[ . 1 .]" 1
296 1 71 CYS HA 1 85 SER QB 4.500 4.000 6.500 4.022 3.692 4.459 0.308 6 0 "[ . 1 .]" 1
297 1 72 THR H 1 83 TYR HB3 4.000 3.500 4.800 4.173 4.045 4.316 . 0 0 "[ . 1 .]" 1
298 1 72 THR H 1 83 TYR HB2 4.500 4.000 5.500 5.819 5.730 5.940 0.440 2 0 "[ . 1 .]" 1
299 1 72 THR H 1 83 TYR QD 4.300 3.800 5.800 3.584 3.378 3.831 0.422 11 0 "[ . 1 .]" 1
300 1 72 THR H 1 84 SER QB 4.500 4.000 6.000 4.097 3.548 4.577 0.452 11 0 "[ . 1 .]" 1
301 1 37 VAL HB 1 72 THR HA 4.000 3.500 5.000 4.285 3.662 5.134 0.134 5 0 "[ . 1 .]" 1
302 1 37 VAL QG 1 72 THR HA 3.200 2.700 5.200 2.820 2.472 3.237 0.228 2 0 "[ . 1 .]" 1
303 1 72 THR MG 1 73 ARG H 3.500 3.000 5.500 2.422 2.351 2.650 0.649 3 14 "[ *+*********-**]" 1
304 1 73 ARG H 1 83 TYR QD 4.300 3.800 5.500 4.170 3.933 4.392 . 0 0 "[ . 1 .]" 1
305 1 74 THR MG 1 75 SER H 3.500 3.000 5.500 3.687 3.595 3.749 . 0 0 "[ . 1 .]" 1
306 1 77 THR HA 1 78 PRO QD 3.200 2.700 3.700 2.851 2.178 3.510 0.522 11 1 "[ . 1+ .]" 1
307 1 79 ARG HA 1 80 PRO HA 3.200 2.700 3.700 2.578 2.238 3.810 0.462 10 0 "[ . 1 .]" 1
308 1 81 CYS HA 1 82 PRO QD 3.200 2.700 3.700 2.185 2.052 2.408 0.648 1 11 "[+** .*** ** -**]" 1
309 1 81 CYS QB 1 82 PRO QD 3.500 3.000 4.500 2.812 2.162 3.800 0.838 2 8 "[ +- .*** 1* * *]" 1
310 1 82 PRO QD 1 83 TYR QE 4.000 3.500 6.500 3.717 2.993 4.671 0.507 3 1 "[ + . 1 .]" 1
311 1 72 THR HB 1 84 SER H 3.500 3.000 4.500 4.010 3.779 4.302 . 0 0 "[ . 1 .]" 1
312 1 74 THR MG 1 84 SER H 3.500 3.000 5.500 3.624 2.807 4.645 0.193 12 0 "[ . 1 .]" 1
313 1 70 THR HB 1 86 ARG H 3.500 3.000 4.500 3.970 3.632 4.306 . 0 0 "[ . 1 .]" 1
314 1 65 ARG QG 1 90 ASN H 3.800 3.300 4.800 4.002 2.652 4.349 0.648 14 1 "[ . 1 +.]" 1
315 1 68 LEU HG 1 90 ASN H 3.500 3.000 4.500 4.002 3.747 4.609 0.109 9 0 "[ . 1 .]" 1
316 1 68 LEU QD 1 90 ASN HA 4.500 4.000 7.000 2.718 2.609 2.891 1.391 8 15 [******-+*******] 1
317 1 65 ARG HA 1 91 TYR QD 4.000 3.500 6.500 4.361 3.639 4.765 . 0 0 "[ . 1 .]" 1
318 1 91 TYR QD 1 108 GLY QA 3.000 2.500 4.500 2.511 2.154 2.967 0.346 8 0 "[ . 1 .]" 1
319 1 65 ARG HA 1 91 TYR QE 4.500 4.000 7.000 6.174 5.106 6.329 . 0 0 "[ . 1 .]" 1
320 1 91 TYR QE 1 108 GLY QA 4.000 3.500 6.500 4.271 3.805 4.805 . 0 0 "[ . 1 .]" 1
321 1 62 SER HG 1 92 ILE H 3.000 2.500 3.800 3.540 2.946 3.903 0.103 15 0 "[ . 1 .]" 1
322 1 66 PHE QD 1 92 ILE H 3.800 3.300 5.300 4.601 4.077 4.790 . 0 0 "[ . 1 .]" 1
323 1 61 LEU QD 1 93 CYS HA 3.500 3.000 5.500 3.032 2.167 3.872 0.833 6 4 "[ * .+ 1 *-.]" 1
324 1 59 ASN HA 1 95 LYS H 4.500 4.000 5.500 5.274 4.945 5.425 . 0 0 "[ . 1 .]" 1
325 1 95 LYS H 1 103 HIS QB 3.800 3.300 4.800 4.271 3.869 4.458 . 0 0 "[ . 1 .]" 1
326 1 95 LYS H 1 105 ALA MB 4.500 4.000 6.500 4.769 3.807 5.441 0.193 1 0 "[ . 1 .]" 1
327 1 60 VAL QG 1 96 CYS H 4.500 4.000 6.500 3.898 3.727 4.182 0.273 5 0 "[ . 1 .]" 1
328 1 97 GLU H 1 101 PRO HA 3.500 3.000 4.500 3.685 3.358 3.769 . 0 0 "[ . 1 .]" 1
329 1 97 GLU H 1 102 VAL QG 3.800 3.300 5.300 2.694 2.425 2.916 0.875 15 14 "[*****-**** ***+]" 1
330 1 57 ASN HB2 1 97 GLU HA 3.800 3.300 4.800 4.238 4.178 4.370 . 0 0 "[ . 1 .]" 1
331 1 57 ASN HB3 1 97 GLU HA 4.200 3.700 5.200 5.301 5.223 5.382 0.182 11 0 "[ . 1 .]" 1
332 1 56 ILE MG 1 98 ASN H 4.500 4.000 7.000 3.892 3.369 4.485 0.631 6 5 "[ *.+** 1 -.]" 1
333 1 52 CYS QB 1 99 GLN H 4.300 3.800 6.800 6.078 5.856 6.236 . 0 0 "[ . 1 .]" 1
334 1 96 CYS HB2 1 99 GLN H 4.500 4.000 5.500 4.674 4.235 5.131 . 0 0 "[ . 1 .]" 1
335 1 96 CYS HB3 1 99 GLN H 4.000 3.500 5.000 4.079 3.519 4.399 . 0 0 "[ . 1 .]" 1
336 1 97 GLU HA 1 99 GLN H 3.500 3.000 5.000 3.260 3.113 3.355 . 0 0 "[ . 1 .]" 1
337 1 3 TRP QB 1 100 TYR QD 3.500 3.000 5.000 4.238 4.102 4.317 . 0 0 "[ . 1 .]" 1
338 1 6 PHE HA 1 100 TYR QD 4.500 4.200 7.500 6.943 6.884 7.008 . 0 0 "[ . 1 .]" 1
339 1 97 GLU QG 1 100 TYR QD 4.500 4.000 7.000 5.467 5.355 5.550 . 0 0 "[ . 1 .]" 1
340 1 3 TRP QB 1 100 TYR QE 4.000 3.500 6.000 3.664 3.535 3.781 . 0 0 "[ . 1 .]" 1
341 1 6 PHE HA 1 100 TYR QE 3.200 2.700 5.200 4.868 4.815 4.911 . 0 0 "[ . 1 .]" 1
342 1 6 PHE HB2 1 100 TYR QE 4.200 3.700 5.700 3.320 3.082 3.466 0.618 1 3 "[+ . - * .]" 1
343 1 6 PHE HB3 1 100 TYR QE 3.800 3.300 5.300 2.821 2.747 2.944 0.553 9 6 "[ *- .* +1* *]" 1
344 1 9 LYS HA 1 100 TYR QE 4.500 4.000 8.500 7.954 7.816 8.112 . 0 0 "[ . 1 .]" 1
345 1 9 LYS QB 1 100 TYR QE 3.200 2.700 5.700 4.809 4.674 4.984 . 0 0 "[ . 1 .]" 1
346 1 9 LYS QG 1 100 TYR QE 4.000 3.500 6.500 5.352 5.278 5.401 . 0 0 "[ . 1 .]" 1
347 1 10 HIS QB 1 100 TYR QE 4.500 4.000 7.500 5.612 5.169 6.168 . 0 0 "[ . 1 .]" 1
348 1 6 PHE QD 1 103 HIS H 4.300 3.800 5.800 5.001 4.662 5.233 . 0 0 "[ . 1 .]" 1
349 1 95 LYS QB 1 103 HIS H 3.200 2.700 4.400 3.187 3.019 3.341 . 0 0 "[ . 1 .]" 1
350 1 96 CYS HA 1 103 HIS H 3.500 3.000 5.500 4.281 3.900 4.564 . 0 0 "[ . 1 .]" 1
351 1 95 LYS HA 1 103 HIS HD2 4.000 3.500 5.000 3.869 3.787 4.189 . 0 0 "[ . 1 .]" 1
352 1 99 GLN HA 1 103 HIS HD2 4.000 3.500 7.300 7.901 7.829 8.050 0.750 1 15 [+**-***********] 1
353 1 103 HIS HA 1 103 HIS HD2 4.000 3.500 5.500 4.259 4.065 4.355 . 0 0 "[ . 1 .]" 1
354 1 103 HIS QB 1 103 HIS HD2 3.200 2.700 4.700 3.091 3.021 3.259 . 0 0 "[ . 1 .]" 1
355 1 99 GLN HA 1 103 HIS HE1 3.800 3.300 8.300 8.764 8.563 8.931 0.631 7 4 "[* . + 1 *- .]" 1
356 1 6 PHE QD 1 104 PHE H 4.300 3.800 5.800 5.126 4.248 5.331 . 0 0 "[ . 1 .]" 1
357 1 10 HIS HB3 1 104 PHE QE 4.200 3.700 5.700 4.738 3.768 5.426 . 0 0 "[ . 1 .]" 1
358 1 10 HIS HB2 1 104 PHE QE 4.200 3.700 5.700 4.633 3.221 5.299 0.479 4 0 "[ . 1 .]" 1
359 1 95 LYS HA 1 104 PHE QE 4.500 4.000 7.000 6.620 6.426 6.714 . 0 0 "[ . 1 .]" 1
360 1 94 VAL QG 1 105 ALA H 3.800 3.300 4.800 3.662 3.567 3.789 . 0 0 "[ . 1 .]" 1
361 1 93 CYS HB3 1 106 GLY H 3.700 3.200 4.400 3.212 3.013 3.505 0.187 14 0 "[ . 1 .]" 1
362 1 93 CYS HB2 1 106 GLY H 4.000 3.500 5.000 4.854 4.654 5.079 0.079 7 0 "[ . 1 .]" 1
363 1 105 ALA MB 1 106 GLY H 4.000 3.500 5.800 2.844 2.708 3.403 0.792 13 13 [****.***-***+*.] 1
364 1 61 LEU QD 1 109 ARG HA 3.500 3.000 5.500 3.620 2.854 4.055 0.146 7 0 "[ . 1 .]" 1
365 1 110 CYS HA 1 111 PRO QD 3.200 2.700 3.700 2.398 2.109 3.507 0.591 12 4 "[ .-* 1 + *]" 1
366 1 110 CYS QB 1 111 PRO QD 3.500 3.000 4.500 2.661 2.152 3.807 0.848 4 11 "[***+*-* 1*** *]" 1
367 1 3 TRP HD1 1 100 TYR QD 3.000 2.500 4.500 2.913 2.707 3.006 . 0 0 "[ . 1 .]" 1
368 1 3 TRP HD1 1 100 TYR QE 3.000 2.500 4.500 3.682 3.329 4.004 . 0 0 "[ . 1 .]" 1
369 1 3 TRP HH2 1 6 PHE QD 4.500 4.200 7.500 5.036 4.636 5.324 . 0 0 "[ . 1 .]" 1
370 1 3 TRP HH2 1 6 PHE QE 4.800 4.500 7.800 4.799 4.151 5.198 0.349 1 0 "[ . 1 .]" 1
371 1 3 TRP HE3 1 100 TYR QE 3.500 3.000 5.000 4.441 4.307 4.589 . 0 0 "[ . 1 .]" 1
372 1 3 TRP HE3 1 6 PHE QD 3.500 3.000 4.500 3.338 3.092 3.491 . 0 0 "[ . 1 .]" 1
373 1 3 TRP HE3 1 6 PHE QE 3.500 3.000 5.500 5.162 4.906 5.301 . 0 0 "[ . 1 .]" 1
374 1 6 PHE QE 1 100 TYR QD 3.500 3.000 5.000 3.824 3.648 3.974 . 0 0 "[ . 1 .]" 1
375 1 6 PHE QD 1 100 TYR QE 3.000 2.500 3.500 2.720 2.649 2.762 . 0 0 "[ . 1 .]" 1
376 1 6 PHE QD 1 7 GLN H 3.500 3.000 5.000 3.717 3.589 3.790 . 0 0 "[ . 1 .]" 1
377 1 9 LYS H 1 28 TYR QE 4.500 4.000 6.500 5.354 5.009 5.612 . 0 0 "[ . 1 .]" 1
378 1 28 TYR HA 1 28 TYR QE 3.500 3.000 4.500 4.284 4.229 4.387 . 0 0 "[ . 1 .]" 1
379 1 28 TYR QE 1 40 PHE QD 3.500 3.000 5.000 3.990 3.704 4.098 . 0 0 "[ . 1 .]" 1
380 1 28 TYR QE 1 40 PHE QE 3.500 3.000 5.000 3.596 2.886 3.988 0.114 6 0 "[ . 1 .]" 1
381 1 3 TRP HH2 1 49 LYS H 3.500 3.000 4.700 3.968 3.770 4.473 . 0 0 "[ . 1 .]" 1
382 1 62 SER H 1 66 PHE QD 4.000 3.700 6.000 5.338 5.142 5.486 . 0 0 "[ . 1 .]" 1
383 1 66 PHE QB 1 66 PHE QD 2.500 . 4.000 2.172 2.166 2.177 . 0 0 "[ . 1 .]" 1
384 1 62 SER HA 1 66 PHE QD 3.000 2.500 4.000 3.857 3.747 3.969 . 0 0 "[ . 1 .]" 1
385 1 43 SER QB 1 66 PHE QD 2.500 . 4.000 3.127 2.929 3.255 . 0 0 "[ . 1 .]" 1
386 1 48 VAL HA 1 66 PHE QD 3.000 2.500 4.000 3.739 3.615 3.833 . 0 0 "[ . 1 .]" 1
387 1 47 THR HB 1 66 PHE QD 3.500 3.200 5.500 3.689 3.357 4.991 . 0 0 "[ . 1 .]" 1
388 1 47 THR HA 1 66 PHE QD 4.300 3.800 6.300 5.793 5.684 5.927 . 0 0 "[ . 1 .]" 1
389 1 72 THR H 1 83 TYR QE 4.500 4.000 6.500 5.048 4.807 5.358 . 0 0 "[ . 1 .]" 1
390 1 73 ARG H 1 83 TYR QE 4.300 3.800 5.800 3.466 3.306 3.667 0.494 11 0 "[ . 1 .]" 1
391 1 37 VAL HA 1 83 TYR QD 3.500 3.000 8.000 4.655 4.366 5.117 . 0 0 "[ . 1 .]" 1
392 1 40 PHE QD 1 83 TYR QD 4.500 4.300 8.500 6.366 5.929 6.785 . 0 0 "[ . 1 .]" 1
393 1 39 THR HA 1 83 TYR QD 4.300 4.000 7.300 6.679 6.559 6.744 . 0 0 "[ . 1 .]" 1
394 1 82 PRO HA 1 83 TYR QD 3.500 3.000 5.000 3.639 3.197 3.906 . 0 0 "[ . 1 .]" 1
395 1 83 TYR QE 1 84 SER H 4.000 3.700 6.000 5.609 5.532 5.709 . 0 0 "[ . 1 .]" 1
396 1 95 LYS H 1 103 HIS HD2 3.500 3.000 5.000 3.482 3.180 3.665 . 0 0 "[ . 1 .]" 1
397 1 100 TYR H 1 100 TYR QD 3.000 2.500 4.500 3.502 3.267 3.663 . 0 0 "[ . 1 .]" 1
398 1 3 TRP HA 1 100 TYR QD 3.500 3.000 5.000 4.213 4.059 4.447 . 0 0 "[ . 1 .]" 1
399 1 1 PCA HA 1 2 ASN H 3.000 2.500 3.500 3.325 2.631 3.570 0.070 2 0 "[ . 1 .]" 1
400 1 2 ASN HA 1 3 TRP H 3.000 2.500 3.500 2.394 2.342 2.510 0.158 11 0 "[ . 1 .]" 1
401 1 3 TRP HA 1 4 ALA H 3.500 3.000 4.500 3.548 3.496 3.604 . 0 0 "[ . 1 .]" 1
402 1 4 ALA HA 1 5 THR H 3.500 3.000 4.500 3.573 3.552 3.585 . 0 0 "[ . 1 .]" 1
403 1 5 THR HA 1 6 PHE H 3.500 3.000 4.500 3.516 3.501 3.525 . 0 0 "[ . 1 .]" 1
404 1 6 PHE HA 1 7 GLN H 3.500 3.000 4.500 3.479 3.442 3.509 . 0 0 "[ . 1 .]" 1
405 1 7 GLN HA 1 8 GLN H 3.500 3.000 4.500 3.506 3.468 3.528 . 0 0 "[ . 1 .]" 1
406 1 8 GLN HA 1 9 LYS H 3.500 3.000 4.500 3.543 3.524 3.573 . 0 0 "[ . 1 .]" 1
407 1 9 LYS HA 1 10 HIS H 3.500 3.000 4.500 3.590 3.492 3.631 . 0 0 "[ . 1 .]" 1
408 1 10 HIS HA 1 11 ILE H 3.500 3.000 4.500 3.474 3.347 3.592 . 0 0 "[ . 1 .]" 1
409 1 11 ILE HA 1 12 ILE H 2.500 . 2.800 2.446 2.307 2.612 . 0 0 "[ . 1 .]" 1
410 1 12 ILE HA 1 13 ASN H 3.000 2.500 3.500 2.492 2.402 2.621 0.098 15 0 "[ . 1 .]" 1
411 1 13 ASN HA 1 14 THR H 3.000 2.500 3.500 2.351 2.282 2.556 0.218 13 0 "[ . 1 .]" 1
412 1 15 PRO HA 1 16 ILE H 3.000 2.500 3.500 2.754 2.322 3.494 0.178 14 0 "[ . 1 .]" 1
413 1 16 ILE HA 1 17 ILE H 2.500 . 2.800 2.681 2.312 2.840 0.040 13 0 "[ . 1 .]" 1
414 1 17 ILE HA 1 18 ASN H 2.500 . 2.800 2.828 2.280 2.926 0.126 8 0 "[ . 1 .]" 1
415 1 18 ASN HA 1 19 CYS H 2.500 . 2.800 2.255 2.218 2.290 . 0 0 "[ . 1 .]" 1
416 1 19 CYS HA 1 20 ASN H 3.000 2.500 3.500 3.430 3.364 3.488 . 0 0 "[ . 1 .]" 1
417 1 20 ASN HA 1 21 THR H 3.500 3.000 4.500 3.582 3.554 3.613 . 0 0 "[ . 1 .]" 1
418 1 21 THR HA 1 22 ILE H 3.500 3.000 4.500 3.509 3.478 3.540 . 0 0 "[ . 1 .]" 1
419 1 22 ILE HA 1 23 MET H 3.500 3.000 4.500 3.525 3.395 3.567 . 0 0 "[ . 1 .]" 1
420 1 23 MET HA 1 24 ASP H 3.500 . 5.000 3.181 2.785 3.554 . 0 0 "[ . 1 .]" 1
421 1 24 ASP HA 1 25 ASN H 3.000 2.500 3.500 2.358 2.246 2.753 0.254 12 0 "[ . 1 .]" 1
422 1 25 ASN HA 1 26 ASN H 2.500 . 2.800 2.331 2.270 2.396 . 0 0 "[ . 1 .]" 1
423 1 26 ASN HA 1 27 ILE H 3.500 3.000 4.000 3.428 3.408 3.449 . 0 0 "[ . 1 .]" 1
424 1 27 ILE HA 1 28 TYR H 3.500 3.000 4.000 3.239 3.186 3.354 . 0 0 "[ . 1 .]" 1
425 1 28 TYR HA 1 29 ILE H 3.500 3.000 4.000 2.694 2.623 2.821 0.377 12 0 "[ . 1 .]" 1
426 1 29 ILE HA 1 30 VAL H 2.500 . 2.800 2.238 2.174 2.265 . 0 0 "[ . 1 .]" 1
427 1 30 VAL HA 1 31 GLY H 2.500 . 2.800 2.634 2.529 2.906 0.106 12 0 "[ . 1 .]" 1
428 1 31 GLY QA 1 32 GLY H 3.500 3.000 4.000 2.546 2.445 2.593 0.555 1 4 "[+ *. - 1 * .]" 1
429 1 32 GLY QA 1 33 GLN H 3.500 3.000 4.000 2.555 2.436 2.622 0.564 8 4 "[- *. + 1 * .]" 1
430 1 33 GLN HA 1 34 CYS H 3.500 . 5.000 3.564 3.548 3.577 . 0 0 "[ . 1 .]" 1
431 1 34 CYS HA 1 35 LYS H 3.500 . 5.000 2.466 2.188 2.790 . 0 0 "[ . 1 .]" 1
432 1 35 LYS HA 1 36 ARG H 2.500 . 2.800 2.509 2.278 2.681 . 0 0 "[ . 1 .]" 1
433 1 36 ARG HA 1 37 VAL H 3.000 2.500 3.500 3.415 3.109 3.515 0.015 10 0 "[ . 1 .]" 1
434 1 37 VAL HA 1 38 ASN H 2.500 . 2.800 2.140 2.102 2.223 . 0 0 "[ . 1 .]" 1
435 1 38 ASN HA 1 39 THR H 3.500 . 5.000 2.291 2.210 2.367 . 0 0 "[ . 1 .]" 1
436 1 39 THR HA 1 40 PHE H 2.500 . 2.800 2.140 2.106 2.177 . 0 0 "[ . 1 .]" 1
437 1 40 PHE HA 1 41 ILE H 3.500 . 5.000 2.493 2.445 2.553 . 0 0 "[ . 1 .]" 1
438 1 41 ILE HA 1 42 ILE H 2.500 . 2.800 2.166 2.139 2.197 . 0 0 "[ . 1 .]" 1
439 1 42 ILE HA 1 43 SER H 2.500 . 2.800 2.167 2.136 2.200 . 0 0 "[ . 1 .]" 1
440 1 43 SER HA 1 44 SER H 3.500 . 5.000 2.357 2.282 2.473 . 0 0 "[ . 1 .]" 1
441 1 44 SER HA 1 45 ALA H 3.500 . 5.000 2.159 2.104 2.197 . 0 0 "[ . 1 .]" 1
442 1 45 ALA HA 1 46 THR H 3.500 . 5.000 3.539 3.495 3.593 . 0 0 "[ . 1 .]" 1
443 1 46 THR HA 1 47 THR H 3.500 . 5.000 3.536 3.436 3.574 . 0 0 "[ . 1 .]" 1
444 1 47 THR HA 1 48 VAL H 3.500 . 5.000 3.511 3.493 3.518 . 0 0 "[ . 1 .]" 1
445 1 48 VAL HA 1 49 LYS H 3.000 2.500 3.500 3.528 3.520 3.535 0.035 8 0 "[ . 1 .]" 1
446 1 49 LYS HA 1 50 ALA H 3.500 3.000 4.000 3.494 3.482 3.503 . 0 0 "[ . 1 .]" 1
447 1 50 ALA HA 1 51 ILE H 3.500 3.000 4.500 3.579 3.555 3.591 . 0 0 "[ . 1 .]" 1
448 1 51 ILE HA 1 52 CYS H 3.500 3.000 4.000 3.488 3.466 3.521 . 0 0 "[ . 1 .]" 1
449 1 52 CYS HA 1 53 THR H 3.500 . 5.000 3.044 2.884 3.173 . 0 0 "[ . 1 .]" 1
450 1 53 THR HA 1 54 GLY H 2.500 . 2.800 2.202 2.184 2.229 . 0 0 "[ . 1 .]" 1
451 1 54 GLY QA 1 55 VAL H 3.500 3.000 4.000 2.550 2.511 2.591 0.489 2 0 "[ . 1 .]" 1
452 1 55 VAL HA 1 56 ILE H 3.500 . 5.000 2.814 2.665 2.889 . 0 0 "[ . 1 .]" 1
453 1 56 ILE HA 1 57 ASN H 3.500 3.000 4.000 3.000 2.947 3.094 0.053 15 0 "[ . 1 .]" 1
454 1 57 ASN HA 1 58 MET H 2.500 . 2.800 2.240 2.218 2.260 . 0 0 "[ . 1 .]" 1
455 1 58 MET HA 1 59 ASN H 3.500 . 5.000 2.512 2.441 2.642 . 0 0 "[ . 1 .]" 1
456 1 59 ASN HA 1 60 VAL H 2.500 . 2.800 2.232 2.196 2.257 . 0 0 "[ . 1 .]" 1
457 1 60 VAL HA 1 61 LEU H 2.500 . 2.800 2.472 2.393 2.536 . 0 0 "[ . 1 .]" 1
458 1 61 LEU HA 1 62 SER H 2.500 . 2.800 2.191 2.144 2.230 . 0 0 "[ . 1 .]" 1
459 1 62 SER HA 1 63 THR H 3.000 2.500 3.500 2.292 2.258 2.314 0.242 11 0 "[ . 1 .]" 1
460 1 63 THR HA 1 64 THR H 3.500 . 5.000 3.441 2.647 3.601 . 0 0 "[ . 1 .]" 1
461 1 64 THR HA 1 65 ARG H 3.500 . 5.000 3.179 2.153 3.587 . 0 0 "[ . 1 .]" 1
462 1 65 ARG HA 1 66 PHE H 2.500 . 2.800 2.215 2.179 2.291 . 0 0 "[ . 1 .]" 1
463 1 66 PHE HA 1 67 GLN H 3.500 . 5.000 2.743 2.472 2.847 . 0 0 "[ . 1 .]" 1
464 1 67 GLN HA 1 68 LEU H 3.500 . 5.000 2.241 2.170 2.264 . 0 0 "[ . 1 .]" 1
465 1 68 LEU HA 1 69 ASN H 2.500 . 2.800 2.262 2.204 2.291 . 0 0 "[ . 1 .]" 1
466 1 69 ASN HA 1 70 THR H 2.500 . 2.800 2.295 2.264 2.326 . 0 0 "[ . 1 .]" 1
467 1 70 THR HA 1 71 CYS H 2.500 . 2.800 2.091 2.067 2.116 . 0 0 "[ . 1 .]" 1
468 1 71 CYS HA 1 72 THR H 2.500 . 2.800 2.234 2.213 2.256 . 0 0 "[ . 1 .]" 1
469 1 72 THR HA 1 73 ARG H 2.500 . 2.800 2.230 2.187 2.260 . 0 0 "[ . 1 .]" 1
470 1 73 ARG HA 1 74 THR H 2.500 . 2.800 2.237 2.203 2.287 . 0 0 "[ . 1 .]" 1
471 1 74 THR HA 1 75 SER H 3.500 3.000 4.000 3.522 3.279 3.574 . 0 0 "[ . 1 .]" 1
472 1 75 SER HA 1 76 ILE H 2.500 . 2.800 2.327 2.170 2.570 . 0 0 "[ . 1 .]" 1
473 1 76 ILE HA 1 77 THR H 3.500 . 5.000 2.362 2.140 3.221 . 0 0 "[ . 1 .]" 1
474 1 78 PRO HA 1 79 ARG H 3.500 . 5.000 2.543 2.150 3.585 . 0 0 "[ . 1 .]" 1
475 1 80 PRO HA 1 81 CYS H 3.500 . 5.000 3.116 2.467 3.583 . 0 0 "[ . 1 .]" 1
476 1 82 PRO HA 1 83 TYR H 2.500 . 2.800 2.255 2.198 2.345 . 0 0 "[ . 1 .]" 1
477 1 83 TYR HA 1 84 SER H 2.500 . 2.800 2.159 2.125 2.192 . 0 0 "[ . 1 .]" 1
478 1 84 SER HA 1 85 SER H 3.500 . 5.000 2.217 2.183 2.399 . 0 0 "[ . 1 .]" 1
479 1 85 SER HA 1 86 ARG H 2.500 . 2.800 2.221 2.173 2.320 . 0 0 "[ . 1 .]" 1
480 1 86 ARG HA 1 87 THR H 2.500 . 2.800 2.284 2.188 2.395 . 0 0 "[ . 1 .]" 1
481 1 87 THR HA 1 88 GLU H 2.500 . 2.800 2.296 2.251 2.335 . 0 0 "[ . 1 .]" 1
482 1 88 GLU HA 1 89 THR H 3.500 . 5.000 2.668 2.362 2.808 . 0 0 "[ . 1 .]" 1
483 1 89 THR HA 1 90 ASN H 3.500 . 5.000 2.252 2.205 2.291 . 0 0 "[ . 1 .]" 1
484 1 90 ASN HA 1 91 TYR H 2.500 . 2.800 2.212 2.075 2.256 . 0 0 "[ . 1 .]" 1
485 1 91 TYR HA 1 92 ILE H 3.500 . 5.000 2.241 2.188 2.288 . 0 0 "[ . 1 .]" 1
486 1 92 ILE HA 1 93 CYS H 2.500 . 2.800 2.439 2.232 2.662 . 0 0 "[ . 1 .]" 1
487 1 93 CYS HA 1 94 VAL H 2.500 . 2.800 2.190 2.139 2.257 . 0 0 "[ . 1 .]" 1
488 1 94 VAL HA 1 95 LYS H 3.500 . 5.000 2.551 2.376 2.740 . 0 0 "[ . 1 .]" 1
489 1 95 LYS HA 1 96 CYS H 3.000 2.500 3.500 2.347 2.296 2.421 0.204 4 0 "[ . 1 .]" 1
490 1 96 CYS HA 1 97 GLU H 2.500 . 2.800 2.107 2.062 2.135 . 0 0 "[ . 1 .]" 1
491 1 97 GLU HA 1 98 ASN H 3.000 2.500 4.000 2.361 2.297 2.392 0.203 9 0 "[ . 1 .]" 1
492 1 98 ASN HA 1 99 GLN H 3.000 2.500 3.500 2.992 2.913 3.166 . 0 0 "[ . 1 .]" 1
493 1 99 GLN HA 1 100 TYR H 3.500 3.000 4.000 3.208 3.024 3.461 . 0 0 "[ . 1 .]" 1
494 1 101 PRO HA 1 102 VAL H 2.500 . 2.800 2.276 2.239 2.316 . 0 0 "[ . 1 .]" 1
495 1 102 VAL HA 1 103 HIS H 3.500 . 5.000 3.430 3.210 3.481 . 0 0 "[ . 1 .]" 1
496 1 103 HIS HA 1 104 PHE H 3.000 2.500 4.000 2.271 2.165 2.355 0.335 5 0 "[ . 1 .]" 1
497 1 104 PHE HA 1 105 ALA H 2.500 . 2.800 2.192 2.135 2.240 . 0 0 "[ . 1 .]" 1
498 1 105 ALA HA 1 106 GLY H 3.500 . 5.000 3.534 3.278 3.596 . 0 0 "[ . 1 .]" 1
499 1 106 GLY QA 1 107 ILE H 3.500 . 5.000 2.218 2.135 2.293 . 0 0 "[ . 1 .]" 1
500 1 107 ILE HA 1 108 GLY H 3.500 . 5.000 2.670 2.167 3.038 . 0 0 "[ . 1 .]" 1
501 1 108 GLY QA 1 109 ARG H 3.500 . 5.000 2.556 2.267 2.886 . 0 0 "[ . 1 .]" 1
502 1 109 ARG HA 1 110 CYS H 2.500 . 2.800 2.228 2.149 2.412 . 0 0 "[ . 1 .]" 1
503 1 2 ASN QB 1 3 TRP H 4.000 3.500 5.500 3.425 3.328 3.502 0.172 9 0 "[ . 1 .]" 1
504 1 3 TRP QB 1 4 ALA H 3.500 3.000 4.500 2.881 2.571 3.131 0.429 7 0 "[ . 1 .]" 1
505 1 5 THR HB 1 6 PHE H 3.500 3.000 4.500 2.942 2.795 3.430 0.205 5 0 "[ . 1 .]" 1
506 1 6 PHE HB2 1 7 GLN H 3.500 3.000 4.000 4.111 4.041 4.217 0.217 7 0 "[ . 1 .]" 1
507 1 6 PHE HB3 1 7 GLN H 4.000 3.500 5.000 3.022 2.955 3.138 0.545 8 6 "[*** . +-1 *]" 1
508 1 7 GLN QB 1 8 GLN H 3.500 3.000 4.500 2.716 2.571 3.583 0.429 7 0 "[ . 1 .]" 1
509 1 8 GLN QB 1 9 LYS H 3.500 3.000 4.500 2.706 2.629 2.817 0.371 3 0 "[ . 1 .]" 1
510 1 9 LYS QB 1 10 HIS H 3.500 3.000 4.500 2.419 2.302 2.803 0.698 14 14 [****.*****-**+*] 1
511 1 10 HIS HB3 1 11 ILE H 4.200 3.700 5.200 3.820 3.503 4.206 0.197 5 0 "[ . 1 .]" 1
512 1 10 HIS HB2 1 11 ILE H 3.500 3.000 4.000 3.522 2.970 3.990 0.030 1 0 "[ . 1 .]" 1
513 1 13 ASN QB 1 14 THR H 4.500 4.000 6.500 3.947 3.796 4.026 0.204 13 0 "[ . 1 .]" 1
514 1 17 ILE HB 1 18 ASN H 3.500 3.000 4.500 4.415 4.100 4.626 0.126 4 0 "[ . 1 .]" 1
515 1 18 ASN HB2 1 19 CYS H 4.500 4.000 6.000 4.421 4.359 4.550 . 0 0 "[ . 1 .]" 1
516 1 18 ASN HB3 1 19 CYS H 4.300 3.800 5.300 3.956 3.831 4.090 . 0 0 "[ . 1 .]" 1
517 1 19 CYS QB 1 20 ASN H 4.300 3.800 5.300 3.264 3.132 3.405 0.668 6 9 "[* * -+ *** * *]" 1
518 1 20 ASN QB 1 21 THR H 3.500 3.000 5.000 3.130 3.024 3.234 . 0 0 "[ . 1 .]" 1
519 1 21 THR HB 1 22 ILE H 4.000 3.500 5.000 3.298 3.084 3.518 0.416 2 0 "[ . 1 .]" 1
520 1 22 ILE HB 1 23 MET H 4.000 3.700 5.000 3.779 3.439 3.930 0.261 15 0 "[ . 1 .]" 1
521 1 24 ASP HB3 1 25 ASN H 4.300 3.800 5.300 4.123 4.022 4.376 . 0 0 "[ . 1 .]" 1
522 1 24 ASP HB2 1 25 ASN H 4.300 3.800 5.300 4.575 4.411 4.626 . 0 0 "[ . 1 .]" 1
523 1 25 ASN QB 1 26 ASN H 4.000 3.700 5.500 3.442 3.307 3.529 0.393 13 0 "[ . 1 .]" 1
524 1 26 ASN QB 1 27 ILE H 3.800 3.300 4.800 3.340 3.190 3.820 0.110 6 0 "[ . 1 .]" 1
525 1 27 ILE HB 1 28 TYR H 4.300 3.800 5.300 3.951 3.740 4.376 0.060 1 0 "[ . 1 .]" 1
526 1 28 TYR QB 1 29 ILE H 4.500 4.000 6.500 3.982 3.954 3.992 0.046 13 0 "[ . 1 .]" 1
527 1 29 ILE HB 1 30 VAL H 4.300 3.800 5.300 3.765 3.683 4.017 0.117 2 0 "[ . 1 .]" 1
528 1 30 VAL HB 1 31 GLY H 4.300 3.800 5.300 3.630 3.532 3.803 0.268 11 0 "[ . 1 .]" 1
529 1 36 ARG QB 1 37 VAL H 3.800 3.300 4.800 3.338 2.915 4.001 0.385 10 0 "[ . 1 .]" 1
530 1 37 VAL HB 1 38 ASN H 4.500 4.000 6.500 4.360 4.222 4.499 . 0 0 "[ . 1 .]" 1
531 1 38 ASN QB 1 39 THR H 3.800 3.300 4.800 3.834 3.785 3.958 . 0 0 "[ . 1 .]" 1
532 1 40 PHE HB2 1 41 ILE H 3.800 3.300 4.500 3.655 3.510 3.781 . 0 0 "[ . 1 .]" 1
533 1 40 PHE HB3 1 41 ILE H 3.500 3.000 4.000 2.753 2.636 2.847 0.364 6 0 "[ . 1 .]" 1
534 1 41 ILE HB 1 42 ILE H 4.500 4.000 5.500 4.238 4.096 4.348 . 0 0 "[ . 1 .]" 1
535 1 42 ILE HB 1 43 SER H 4.500 4.000 6.500 4.287 3.930 4.447 0.070 1 0 "[ . 1 .]" 1
536 1 43 SER QB 1 44 SER H 4.500 4.000 6.500 3.468 3.334 3.538 0.666 15 11 "[*- ** ****** +]" 1
537 1 44 SER QB 1 45 ALA H 4.300 3.800 5.300 3.320 3.197 3.784 0.603 12 8 "[** *. * 1*+ *-]" 1
538 1 45 ALA MB 1 46 THR H 3.000 2.500 5.000 2.590 2.051 2.955 0.449 13 0 "[ . 1 .]" 1
539 1 46 THR HB 1 47 THR H 3.500 3.000 4.500 4.181 4.110 4.273 . 0 0 "[ . 1 .]" 1
540 1 47 THR HB 1 48 VAL H 3.500 3.000 4.500 3.223 2.726 3.964 0.274 6 0 "[ . 1 .]" 1
541 1 48 VAL HB 1 49 LYS H 3.000 2.500 4.000 2.679 2.577 2.767 . 0 0 "[ . 1 .]" 1
542 1 49 LYS QB 1 50 ALA H 4.000 3.500 5.500 2.976 2.935 3.005 0.565 11 14 "[**-*** ***+****]" 1
543 1 51 ILE HB 1 52 CYS H 3.800 3.300 4.800 4.048 3.202 4.244 0.098 5 0 "[ . 1 .]" 1
544 1 52 CYS QB 1 53 THR H 4.500 4.000 6.500 3.739 3.624 3.854 0.376 15 0 "[ . 1 .]" 1
545 1 53 THR HB 1 54 GLY H 4.500 4.000 6.500 4.289 4.238 4.348 . 0 0 "[ . 1 .]" 1
546 1 55 VAL HB 1 56 ILE H 4.500 4.000 7.000 3.825 3.779 3.903 0.221 2 0 "[ . 1 .]" 1
547 1 57 ASN HB2 1 58 MET H 3.800 3.300 4.500 4.578 4.547 4.609 0.109 1 0 "[ . 1 .]" 1
548 1 57 ASN HB3 1 58 MET H 3.500 3.000 4.000 4.156 4.116 4.214 0.214 7 0 "[ . 1 .]" 1
549 1 59 ASN QB 1 60 VAL H 4.000 3.500 5.500 3.735 3.485 3.980 0.015 12 0 "[ . 1 .]" 1
550 1 60 VAL HB 1 61 LEU H 3.500 3.000 4.500 3.737 3.222 3.895 . 0 0 "[ . 1 .]" 1
551 1 61 LEU QB 1 62 SER H 3.500 3.000 4.500 3.397 3.137 3.869 . 0 0 "[ . 1 .]" 1
552 1 62 SER QB 1 63 THR H 3.500 3.000 4.500 3.746 3.638 3.787 . 0 0 "[ . 1 .]" 1
553 1 66 PHE QB 1 67 GLN H 3.500 3.000 5.000 3.907 3.884 3.940 . 0 0 "[ . 1 .]" 1
554 1 67 GLN QB 1 68 LEU H 3.500 3.000 4.500 3.629 3.320 3.966 . 0 0 "[ . 1 .]" 1
555 1 68 LEU QB 1 69 ASN H 3.500 3.000 4.500 2.566 2.470 2.784 0.530 14 3 "[ . 1*- +.]" 1
556 1 69 ASN HB2 1 70 THR H 4.300 3.800 5.300 4.692 4.660 4.717 . 0 0 "[ . 1 .]" 1
557 1 69 ASN HB3 1 70 THR H 4.500 4.200 6.000 4.307 4.228 4.347 . 0 0 "[ . 1 .]" 1
558 1 70 THR HB 1 71 CYS H 4.000 3.500 5.000 4.104 4.029 4.151 . 0 0 "[ . 1 .]" 1
559 1 71 CYS QB 1 72 THR H 4.000 3.500 5.000 3.594 3.499 3.644 0.001 11 0 "[ . 1 .]" 1
560 1 72 THR HB 1 73 ARG H 4.300 3.800 5.300 3.843 3.789 4.055 0.011 14 0 "[ . 1 .]" 1
561 1 73 ARG QB 1 74 THR H 4.500 4.000 5.500 3.842 3.558 3.994 0.442 10 0 "[ . 1 .]" 1
562 1 75 SER QB 1 76 ILE H 3.500 3.000 4.500 3.177 2.490 3.862 0.510 9 1 "[ . +1 .]" 1
563 1 82 PRO QB 1 83 TYR H 4.000 3.500 5.000 3.449 3.061 3.869 0.439 1 0 "[ . 1 .]" 1
564 1 83 TYR HB3 1 84 SER H 3.800 3.300 4.300 3.137 3.019 3.247 0.281 5 0 "[ . 1 .]" 1
565 1 83 TYR HB2 1 84 SER H 4.000 3.500 4.500 4.249 4.165 4.311 . 0 0 "[ . 1 .]" 1
566 1 84 SER QB 1 85 SER H 4.000 3.500 5.000 3.415 3.210 3.739 0.290 12 0 "[ . 1 .]" 1
567 1 85 SER QB 1 86 ARG H 3.800 3.300 5.300 3.039 2.865 3.539 0.435 4 0 "[ . 1 .]" 1
568 1 86 ARG QB 1 87 THR H 4.000 3.500 5.000 3.485 3.200 3.805 0.300 13 0 "[ . 1 .]" 1
569 1 87 THR HB 1 88 GLU H 3.500 3.000 4.500 3.587 2.931 3.975 0.069 6 0 "[ . 1 .]" 1
570 1 90 ASN QB 1 91 TYR H 4.000 3.700 5.500 3.985 3.901 4.010 . 0 0 "[ . 1 .]" 1
571 1 93 CYS HB3 1 94 VAL H 4.200 3.700 5.200 4.316 4.007 4.502 . 0 0 "[ . 1 .]" 1
572 1 93 CYS HB2 1 94 VAL H 4.000 3.500 4.500 4.458 4.334 4.547 0.047 15 0 "[ . 1 .]" 1
573 1 96 CYS HB2 1 97 GLU H 4.000 3.500 4.800 4.058 3.916 4.433 . 0 0 "[ . 1 .]" 1
574 1 96 CYS HB3 1 97 GLU H 3.800 3.300 4.300 3.452 3.262 3.586 0.038 9 0 "[ . 1 .]" 1
575 1 97 GLU QB 1 98 ASN H 4.000 3.500 5.000 3.667 3.600 3.721 . 0 0 "[ . 1 .]" 1
576 1 98 ASN QB 1 99 GLN H 4.500 4.000 6.500 3.715 3.613 3.785 0.387 7 0 "[ . 1 .]" 1
577 1 99 GLN QB 1 100 TYR H 3.500 3.000 4.500 3.830 3.254 4.025 . 0 0 "[ . 1 .]" 1
578 1 103 HIS QB 1 104 PHE H 3.800 3.500 5.300 3.110 2.968 3.506 0.532 1 3 "[+ .* 1 -]" 1
579 1 104 PHE QB 1 105 ALA H 4.000 3.500 5.000 3.494 3.368 3.713 0.132 9 0 "[ . 1 .]" 1
580 1 109 ARG QB 1 110 CYS H 3.500 3.000 4.500 3.537 2.913 3.988 0.087 15 0 "[ . 1 .]" 1
581 1 3 TRP H 1 3 TRP HA 3.200 2.700 3.700 2.900 2.892 2.911 . 0 0 "[ . 1 .]" 1
582 1 3 TRP H 1 3 TRP QB 3.300 2.800 3.800 2.080 2.057 2.111 0.743 4 15 [***+-**********] 1
583 1 4 ALA H 1 4 ALA HA 3.200 2.700 3.700 2.900 2.863 2.924 . 0 0 "[ . 1 .]" 1
584 1 4 ALA H 1 4 ALA MB 3.000 2.500 4.000 2.154 2.059 2.262 0.441 4 0 "[ . 1 .]" 1
585 1 5 THR H 1 5 THR HA 3.200 2.700 3.700 2.862 2.856 2.871 . 0 0 "[ . 1 .]" 1
586 1 5 THR H 1 5 THR HB 3.200 2.700 3.700 2.904 2.636 3.538 0.064 6 0 "[ . 1 .]" 1
587 1 5 THR H 1 5 THR MG 3.800 3.300 4.800 3.592 2.738 3.781 0.562 9 1 "[ . +1 .]" 1
588 1 6 PHE H 1 6 PHE HA 3.200 2.700 3.700 2.904 2.890 2.921 . 0 0 "[ . 1 .]" 1
589 1 6 PHE H 1 6 PHE HB2 3.000 2.500 3.500 2.641 2.581 2.746 . 0 0 "[ . 1 .]" 1
590 1 6 PHE H 1 6 PHE HB3 3.000 2.500 3.500 2.529 2.452 2.592 0.048 10 0 "[ . 1 .]" 1
591 1 7 GLN H 1 7 GLN HA 3.200 2.700 3.700 2.850 2.830 2.878 . 0 0 "[ . 1 .]" 1
592 1 7 GLN H 1 7 GLN QB 3.200 2.700 3.700 2.317 2.278 2.429 0.422 10 0 "[ . 1 .]" 1
593 1 7 GLN H 1 7 GLN QG 3.500 3.000 4.500 3.860 2.747 4.083 0.253 6 0 "[ . 1 .]" 1
594 1 8 GLN H 1 8 GLN HA 3.000 2.500 3.500 2.932 2.918 2.943 . 0 0 "[ . 1 .]" 1
595 1 8 GLN H 1 8 GLN QB 3.000 2.500 3.500 2.164 2.113 2.254 0.387 15 0 "[ . 1 .]" 1
596 1 8 GLN H 1 8 GLN QG 4.000 3.500 5.500 3.511 3.108 3.800 0.392 3 0 "[ . 1 .]" 1
597 1 9 LYS H 1 9 LYS HA 3.200 2.700 3.700 2.765 2.737 2.818 . 0 0 "[ . 1 .]" 1
598 1 9 LYS H 1 9 LYS QB 3.200 2.700 3.700 2.327 2.278 2.456 0.422 6 0 "[ . 1 .]" 1
599 1 10 HIS H 1 10 HIS HB3 3.800 3.300 4.300 3.542 3.411 3.740 . 0 0 "[ . 1 .]" 1
600 1 10 HIS H 1 10 HIS HB2 3.200 2.700 3.700 2.377 2.297 2.531 0.403 5 0 "[ . 1 .]" 1
601 1 11 ILE H 1 11 ILE HA 3.400 2.900 3.900 2.976 2.947 2.994 . 0 0 "[ . 1 .]" 1
602 1 12 ILE H 1 12 ILE HA 3.400 2.900 3.900 2.991 2.972 3.002 . 0 0 "[ . 1 .]" 1
603 1 13 ASN H 1 13 ASN HA 3.500 3.000 4.000 2.873 2.808 2.920 0.192 13 0 "[ . 1 .]" 1
604 1 13 ASN H 1 13 ASN QB 3.200 2.700 3.700 2.385 2.182 2.707 0.518 4 1 "[ +. 1 .]" 1
605 1 14 THR H 1 14 THR HB 4.000 3.500 4.500 3.813 3.606 3.971 . 0 0 "[ . 1 .]" 1
606 1 14 THR H 1 14 THR MG 3.200 2.700 4.200 3.236 2.826 3.572 . 0 0 "[ . 1 .]" 1
607 1 17 ILE H 1 17 ILE HB 3.600 3.100 4.100 3.412 2.953 3.716 0.147 9 0 "[ . 1 .]" 1
608 1 18 ASN H 1 18 ASN HB2 3.300 2.800 3.800 2.917 2.777 3.005 0.023 6 0 "[ . 1 .]" 1
609 1 18 ASN H 1 18 ASN HB3 3.800 3.300 4.300 3.946 3.857 4.004 . 0 0 "[ . 1 .]" 1
610 1 19 CYS H 1 19 CYS QB 3.700 3.200 4.700 2.638 2.557 2.699 0.643 9 15 [********+****-*] 1
611 1 20 ASN H 1 20 ASN QB 3.700 3.200 4.700 2.833 2.750 2.911 0.450 15 0 "[ . 1 .]" 1
612 1 21 THR H 1 21 THR HA 3.200 2.700 3.700 2.850 2.809 2.932 . 0 0 "[ . 1 .]" 1
613 1 21 THR H 1 21 THR HB 3.200 2.700 3.700 3.118 2.589 3.554 0.111 15 0 "[ . 1 .]" 1
614 1 21 THR H 1 21 THR MG 3.700 3.200 4.700 3.344 2.812 3.801 0.388 11 0 "[ . 1 .]" 1
615 1 21 THR HA 1 21 THR HB 3.200 2.700 3.700 2.876 2.678 3.043 0.022 9 0 "[ . 1 .]" 1
616 1 22 ILE H 1 22 ILE HA 3.200 2.700 3.700 2.935 2.915 2.946 . 0 0 "[ . 1 .]" 1
617 1 25 ASN H 1 25 ASN QB 3.500 3.000 4.300 2.847 2.594 2.913 0.406 13 0 "[ . 1 .]" 1
618 1 26 ASN H 1 26 ASN QB 3.200 2.700 3.700 2.454 2.303 2.676 0.397 1 0 "[ . 1 .]" 1
619 1 28 TYR H 1 28 TYR HA 3.500 3.000 4.000 2.985 2.958 3.000 0.042 12 0 "[ . 1 .]" 1
620 1 28 TYR H 1 28 TYR HB3 4.000 3.500 4.500 3.835 3.763 3.937 . 0 0 "[ . 1 .]" 1
621 1 28 TYR H 1 28 TYR HB2 3.500 3.000 4.000 2.730 2.625 2.885 0.375 13 0 "[ . 1 .]" 1
622 1 29 ILE H 1 29 ILE HB 3.200 2.700 3.700 2.952 2.812 3.043 . 0 0 "[ . 1 .]" 1
623 1 30 VAL H 1 30 VAL HB 3.200 2.700 3.700 2.604 2.534 2.799 0.166 3 0 "[ . 1 .]" 1
624 1 33 GLN H 1 33 GLN QB 3.700 3.200 4.700 2.870 2.837 2.906 0.363 5 0 "[ . 1 .]" 1
625 1 33 GLN H 1 33 GLN QG 3.700 3.200 4.700 4.020 3.577 4.256 . 0 0 "[ . 1 .]" 1
626 1 35 LYS H 1 35 LYS HA 3.500 3.000 4.000 2.928 2.833 2.995 0.167 4 0 "[ . 1 .]" 1
627 1 37 VAL H 1 37 VAL HB 3.000 2.500 3.500 3.314 2.978 3.472 . 0 0 "[ . 1 .]" 1
628 1 37 VAL H 1 37 VAL QG 4.000 3.500 5.500 2.578 2.452 2.843 1.048 9 15 [****-***+******] 1
629 1 37 VAL HA 1 37 VAL HB 3.200 2.700 3.700 2.653 2.501 3.030 0.199 3 0 "[ . 1 .]" 1
630 1 37 VAL HA 1 37 VAL QG 3.200 2.700 4.700 2.215 2.116 2.318 0.584 1 8 "[+ * **-* **.]" 1
631 1 38 ASN H 1 38 ASN HA 3.200 2.700 3.700 2.981 2.968 2.992 . 0 0 "[ . 1 .]" 1
632 1 38 ASN H 1 38 ASN QB 3.700 3.200 4.700 2.641 2.548 2.672 0.652 11 15 [******-***+****] 1
633 1 40 PHE H 1 40 PHE HB2 3.000 2.500 3.500 2.591 2.491 2.730 0.009 6 0 "[ . 1 .]" 1
634 1 40 PHE H 1 40 PHE HB3 3.000 2.500 3.500 3.704 3.677 3.752 0.252 7 0 "[ . 1 .]" 1
635 1 40 PHE H 1 40 PHE QD 4.000 3.700 5.500 3.254 3.179 3.369 0.521 13 3 "[ . *-1 + .]" 1
636 1 42 ILE H 1 42 ILE HB 3.500 3.000 4.000 3.014 2.796 3.682 0.204 14 0 "[ . 1 .]" 1
637 1 43 SER H 1 43 SER QB 3.700 3.200 4.700 3.016 2.944 3.105 0.256 1 0 "[ . 1 .]" 1
638 1 44 SER H 1 44 SER QB 3.700 3.200 4.700 2.747 2.324 2.914 0.876 5 2 "[ + - 1 .]" 1
639 1 45 ALA H 1 45 ALA MB 3.200 2.700 4.200 2.198 2.099 2.251 0.601 1 6 "[+ * ** -*]" 1
640 1 46 THR H 1 46 THR HA 3.200 2.700 3.700 2.888 2.832 2.934 . 0 0 "[ . 1 .]" 1
641 1 46 THR H 1 46 THR HB 3.200 2.700 3.700 2.753 2.599 3.632 0.101 6 0 "[ . 1 .]" 1
642 1 46 THR H 1 46 THR MG 3.200 2.700 4.200 2.135 2.078 2.174 0.622 13 15 [********-***+**] 1
643 1 47 THR H 1 47 THR HA 3.200 2.700 3.700 2.882 2.866 2.892 . 0 0 "[ . 1 .]" 1
644 1 47 THR H 1 47 THR HB 3.300 2.800 3.800 3.192 2.582 3.637 0.218 13 0 "[ . 1 .]" 1
645 1 47 THR H 1 47 THR MG 3.700 3.200 4.700 3.101 2.517 3.810 0.683 7 8 "[ * ** + *-* *.]" 1
646 1 48 VAL H 1 48 VAL HA 3.200 2.700 3.700 2.901 2.887 2.914 . 0 0 "[ . 1 .]" 1
647 1 48 VAL H 1 48 VAL HB 3.200 2.700 3.700 2.595 2.551 2.637 0.149 5 0 "[ . 1 .]" 1
648 1 48 VAL H 1 48 VAL MG1 3.200 2.700 4.200 3.781 3.776 3.795 . 0 0 "[ . 1 .]" 1
649 1 49 LYS H 1 49 LYS HA 3.200 2.700 3.700 2.856 2.840 2.875 . 0 0 "[ . 1 .]" 1
650 1 50 ALA H 1 50 ALA HA 3.000 2.500 3.500 2.923 2.911 2.927 . 0 0 "[ . 1 .]" 1
651 1 50 ALA H 1 50 ALA MB 3.000 2.500 4.000 2.100 2.089 2.110 0.411 5 0 "[ . 1 .]" 1
652 1 51 ILE H 1 51 ILE HA 3.000 2.500 3.500 2.878 2.870 2.889 . 0 0 "[ . 1 .]" 1
653 1 51 ILE H 1 51 ILE HB 3.000 2.500 3.500 2.752 2.426 3.627 0.127 7 0 "[ . 1 .]" 1
654 1 52 CYS H 1 52 CYS HA 3.200 2.700 3.700 2.969 2.957 2.978 . 0 0 "[ . 1 .]" 1
655 1 52 CYS H 1 52 CYS QB 3.200 2.700 3.700 2.310 2.271 2.343 0.429 12 0 "[ . 1 .]" 1
656 1 53 THR H 1 53 THR MG 3.700 3.200 4.700 3.820 3.771 3.842 . 0 0 "[ . 1 .]" 1
657 1 53 THR H 1 53 THR HA 3.500 3.000 4.500 2.957 2.887 2.979 0.113 15 0 "[ . 1 .]" 1
658 1 53 THR H 1 53 THR HB 3.200 2.700 3.700 2.657 2.623 2.769 0.077 4 0 "[ . 1 .]" 1
659 1 55 VAL H 1 55 VAL HA 3.300 2.800 3.800 2.913 2.894 2.940 . 0 0 "[ . 1 .]" 1
660 1 55 VAL H 1 55 VAL HB 3.200 2.700 3.200 3.238 3.173 3.276 0.076 8 0 "[ . 1 .]" 1
661 1 55 VAL H 1 55 VAL QG 3.200 2.700 4.200 2.579 2.388 2.640 0.312 7 0 "[ . 1 .]" 1
662 1 57 ASN H 1 57 ASN HB2 3.600 3.100 4.100 3.436 3.383 3.478 . 0 0 "[ . 1 .]" 1
663 1 57 ASN H 1 57 ASN HB3 3.800 3.300 4.300 3.408 3.357 3.458 . 0 0 "[ . 1 .]" 1
664 1 58 MET H 1 58 MET QB 3.700 3.200 4.700 2.836 2.788 2.882 0.412 7 0 "[ . 1 .]" 1
665 1 59 ASN H 1 59 ASN QB 3.200 2.700 3.700 2.763 2.541 3.210 0.159 7 0 "[ . 1 .]" 1
666 1 60 VAL H 1 60 VAL HA 3.200 2.700 3.700 2.986 2.958 3.000 . 0 0 "[ . 1 .]" 1
667 1 60 VAL H 1 60 VAL HB 3.000 2.500 3.500 3.118 2.742 3.376 . 0 0 "[ . 1 .]" 1
668 1 60 VAL H 1 60 VAL QG 3.200 2.700 3.700 2.199 1.957 2.583 0.743 10 10 "[ ** ***-*+* * .]" 1
669 1 61 LEU H 1 61 LEU HA 3.200 2.700 3.700 2.987 2.964 2.997 . 0 0 "[ . 1 .]" 1
670 1 61 LEU H 1 61 LEU QB 3.400 2.900 4.400 2.716 2.494 3.230 0.406 6 0 "[ . 1 .]" 1
671 1 62 SER H 1 62 SER HA 3.500 3.000 4.000 2.870 2.842 2.917 0.158 8 0 "[ . 1 .]" 1
672 1 62 SER H 1 62 SER QB 3.500 3.000 4.000 2.797 2.570 3.003 0.430 8 0 "[ . 1 .]" 1
673 1 63 THR H 1 63 THR HB 3.700 3.200 4.700 3.564 3.542 3.580 . 0 0 "[ . 1 .]" 1
674 1 63 THR H 1 63 THR MG 4.000 3.500 5.500 2.850 2.806 2.908 0.694 3 15 [**+**-*********] 1
675 1 65 ARG H 1 65 ARG HA 3.400 2.900 4.400 2.803 2.712 2.844 0.188 5 0 "[ . 1 .]" 1
676 1 66 PHE H 1 66 PHE QB 3.200 2.700 3.700 2.369 2.305 2.610 0.395 9 0 "[ . 1 .]" 1
677 1 67 GLN H 1 67 GLN QB 3.200 2.700 4.200 2.855 2.404 3.085 0.296 7 0 "[ . 1 .]" 1
678 1 68 LEU H 1 68 LEU HA 3.200 2.700 3.700 2.972 2.957 2.981 . 0 0 "[ . 1 .]" 1
679 1 68 LEU H 1 68 LEU QD 3.200 2.700 4.200 2.100 1.941 3.120 0.759 8 13 "[****-* + ******]" 1
680 1 68 LEU HA 1 68 LEU HG 3.700 3.200 4.700 3.738 3.634 3.812 . 0 0 "[ . 1 .]" 1
681 1 68 LEU HA 1 68 LEU QD 3.700 3.200 5.200 3.280 3.270 3.332 . 0 0 "[ . 1 .]" 1
682 1 69 ASN H 1 69 ASN HA 3.500 3.000 4.000 3.004 2.999 3.010 0.001 13 0 "[ . 1 .]" 1
683 1 69 ASN H 1 69 ASN HB2 3.500 3.000 4.000 2.813 2.759 2.849 0.241 5 0 "[ . 1 .]" 1
684 1 69 ASN H 1 69 ASN HB3 3.500 3.000 4.000 2.902 2.881 2.929 0.119 2 0 "[ . 1 .]" 1
685 1 70 THR H 1 70 THR HB 3.200 2.700 3.700 2.669 2.636 2.715 0.064 13 0 "[ . 1 .]" 1
686 1 70 THR H 1 70 THR MG 4.000 3.500 5.500 3.852 3.834 3.873 . 0 0 "[ . 1 .]" 1
687 1 71 CYS H 1 71 CYS HB2 3.200 2.700 3.700 2.573 2.473 2.667 0.227 5 0 "[ . 1 .]" 1
688 1 71 CYS H 1 71 CYS HB3 3.800 3.300 4.300 3.748 3.685 3.780 . 0 0 "[ . 1 .]" 1
689 1 72 THR H 1 72 THR HA 3.500 3.000 4.000 2.985 2.968 2.994 0.032 2 0 "[ . 1 .]" 1
690 1 72 THR H 1 72 THR HB 3.200 2.700 3.700 2.744 2.679 2.818 0.021 1 0 "[ . 1 .]" 1
691 1 72 THR H 1 72 THR MG 4.000 3.500 5.500 3.866 3.838 3.899 . 0 0 "[ . 1 .]" 1
692 1 72 THR HA 1 72 THR MG 3.200 2.700 4.700 2.195 2.155 2.252 0.545 2 8 "[ + ** - ** * *]" 1
693 1 73 ARG H 1 73 ARG HA 3.400 2.900 3.900 2.872 2.834 2.897 0.066 4 0 "[ . 1 .]" 1
694 1 74 THR H 1 74 THR HA 3.500 3.000 4.500 2.986 2.975 2.995 0.025 12 0 "[ . 1 .]" 1
695 1 74 THR H 1 74 THR HB 4.000 3.500 5.000 3.714 3.595 3.822 . 0 0 "[ . 1 .]" 1
696 1 74 THR H 1 74 THR MG 3.700 3.200 4.700 3.173 2.603 3.448 0.597 12 1 "[ . 1 + .]" 1
697 1 75 SER H 1 75 SER QB 3.700 3.200 4.700 3.014 2.713 3.425 0.487 3 0 "[ . 1 .]" 1
698 1 83 TYR H 1 83 TYR HB3 3.800 3.300 4.300 3.769 3.668 3.828 . 0 0 "[ . 1 .]" 1
699 1 83 TYR H 1 83 TYR HB2 3.400 2.900 3.900 2.677 2.487 2.784 0.413 12 0 "[ . 1 .]" 1
700 1 84 SER H 1 84 SER QB 3.700 3.200 4.700 2.808 2.511 3.077 0.689 11 5 "[ * * 1+ *-]" 1
701 1 85 SER H 1 85 SER QB 3.400 2.900 3.900 2.612 2.379 2.797 0.521 10 2 "[ . + -.]" 1
702 1 86 ARG H 1 86 ARG HA 3.200 2.700 3.700 2.947 2.902 2.965 . 0 0 "[ . 1 .]" 1
703 1 87 THR H 1 87 THR MG 3.700 3.200 4.700 3.729 2.880 3.975 0.320 2 0 "[ . 1 .]" 1
704 1 87 THR HA 1 87 THR HB 3.200 2.700 3.700 2.941 2.582 3.036 0.118 11 0 "[ . 1 .]" 1
705 1 89 THR H 1 89 THR MG 4.000 3.500 6.000 3.765 3.754 3.780 . 0 0 "[ . 1 .]" 1
706 1 90 ASN H 1 90 ASN HB2 3.400 2.900 3.900 2.890 2.797 3.142 0.103 4 0 "[ . 1 .]" 1
707 1 90 ASN H 1 90 ASN HB3 3.400 2.900 3.900 2.768 2.678 2.851 0.222 7 0 "[ . 1 .]" 1
708 1 91 TYR H 1 91 TYR QB 3.200 2.700 3.700 2.791 2.279 3.102 0.421 5 0 "[ . 1 .]" 1
709 1 93 CYS H 1 93 CYS HA 3.400 2.900 3.900 3.001 2.983 3.015 . 0 0 "[ . 1 .]" 1
710 1 93 CYS H 1 93 CYS HB3 3.200 2.700 3.700 2.637 2.513 2.750 0.187 7 0 "[ . 1 .]" 1
711 1 93 CYS H 1 93 CYS HB2 3.200 2.700 3.700 2.967 2.679 3.237 0.021 13 0 "[ . 1 .]" 1
712 1 94 VAL H 1 94 VAL HB 3.500 3.000 4.000 3.259 2.820 3.921 0.180 3 0 "[ . 1 .]" 1
713 1 94 VAL HA 1 94 VAL HB 3.000 2.500 3.500 2.526 2.397 2.980 0.103 13 0 "[ . 1 .]" 1
714 1 96 CYS H 1 96 CYS HA 3.500 3.000 4.000 2.988 2.981 2.994 0.019 4 0 "[ . 1 .]" 1
715 1 96 CYS H 1 96 CYS HB2 3.000 2.500 3.500 2.850 2.456 3.000 0.044 15 0 "[ . 1 .]" 1
716 1 96 CYS H 1 96 CYS HB3 3.600 3.100 4.100 3.788 3.626 3.826 . 0 0 "[ . 1 .]" 1
717 1 97 GLU HA 1 97 GLU QG 3.200 2.700 3.700 2.425 2.347 2.649 0.353 14 0 "[ . 1 .]" 1
718 1 97 GLU H 1 97 GLU HA 3.500 3.000 4.000 2.981 2.942 2.993 0.058 8 0 "[ . 1 .]" 1
719 1 98 ASN H 1 98 ASN HA 3.200 2.700 3.700 2.394 2.386 2.399 0.314 9 0 "[ . 1 .]" 1
720 1 98 ASN H 1 98 ASN QB 4.000 3.500 5.500 3.232 3.131 3.448 0.369 1 0 "[ . 1 .]" 1
721 1 99 GLN H 1 99 GLN HA 3.000 2.500 4.000 2.261 2.247 2.288 0.253 14 0 "[ . 1 .]" 1
722 1 99 GLN H 1 99 GLN QB 3.700 3.200 4.700 3.092 2.939 3.462 0.261 4 0 "[ . 1 .]" 1
723 1 99 GLN H 1 99 GLN QG 4.000 3.500 5.000 3.242 2.895 3.810 0.605 1 2 "[+ . - 1 .]" 1
724 1 100 TYR H 1 100 TYR QB 3.000 2.500 4.000 2.565 2.410 2.704 0.090 9 0 "[ . 1 .]" 1
725 1 103 HIS H 1 103 HIS HA 3.500 3.000 4.000 2.968 2.954 2.981 0.046 9 0 "[ . 1 .]" 1
726 1 103 HIS H 1 103 HIS QB 3.500 3.000 4.500 3.223 3.156 3.296 . 0 0 "[ . 1 .]" 1
727 1 104 PHE H 1 104 PHE QB 3.700 3.200 4.200 2.471 2.370 2.536 0.830 14 15 [***-*********+*] 1
728 1 105 ALA H 1 105 ALA MB 3.200 2.700 4.200 2.238 2.124 2.537 0.576 10 7 "[ - *.* +*** .]" 1
729 1 109 ARG H 1 109 ARG HA 3.200 2.700 3.700 2.878 2.789 2.962 . 0 0 "[ . 1 .]" 1
730 1 110 CYS H 1 110 CYS QB 3.200 2.700 3.700 2.693 2.190 3.368 0.510 2 1 "[ + . 1 .]" 1
731 1 2 ASN QB 1 4 ALA H 4.000 3.700 5.000 3.472 3.173 3.996 0.527 15 1 "[ . 1 +]" 1
732 1 4 ALA HA 1 6 PHE H 4.000 3.700 5.000 4.274 4.151 4.428 . 0 0 "[ . 1 .]" 1
733 1 26 ASN H 1 28 TYR H 4.000 3.500 5.000 4.464 4.425 4.512 . 0 0 "[ . 1 .]" 1
734 1 2 ASN QB 1 5 THR H 4.000 3.700 5.000 2.995 2.931 3.069 0.769 13 15 [****-*******+**] 1
735 1 3 TRP H 1 100 TYR QE 4.300 4.000 6.300 3.447 3.368 3.540 0.632 13 12 "[****** -*1**+ *]" 1
736 1 3 TRP HE1 1 49 LYS HA 4.300 4.000 6.300 6.233 6.010 6.441 0.141 5 0 "[ . 1 .]" 1
737 1 3 TRP HE3 1 7 GLN H 4.300 4.000 6.300 3.683 3.604 3.767 0.396 6 0 "[ . 1 .]" 1
738 1 6 PHE QE 1 104 PHE H 4.000 3.500 5.500 3.977 3.190 4.336 0.310 5 0 "[ . 1 .]" 1
739 1 14 THR HA 1 16 ILE H 4.000 3.500 5.000 4.273 3.379 4.940 0.121 4 0 "[ . 1 .]" 1
740 1 30 VAL QG 1 32 GLY H 4.500 4.200 6.500 3.094 2.974 3.297 1.226 8 15 [*******+****-**] 1
741 1 30 VAL QG 1 33 GLN H 4.500 4.200 6.500 3.237 2.871 4.004 1.329 8 14 "[*-*****+**** **]" 1
742 1 44 SER QB 1 47 THR H 3.800 3.500 5.800 2.938 2.835 3.001 0.665 6 13 "[ *-*+*********]" 1
743 1 53 THR MG 1 55 VAL H 4.000 3.700 6.000 5.009 4.968 5.051 . 0 0 "[ . 1 .]" 1
744 1 55 VAL H 1 96 CYS QB 4.000 3.800 7.000 3.559 3.379 4.284 0.421 13 0 "[ . 1 .]" 1
745 1 97 GLU H 1 103 HIS HD2 4.300 4.000 6.300 3.855 3.653 3.942 0.347 8 0 "[ . 1 .]" 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 16
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 5.065
_Distance_constraint_stats_list.Viol_max 0.116
_Distance_constraint_stats_list.Viol_rms 0.0098
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0482
_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 19 CYS 0.265 0.116 12 0 "[ . 1 .]"
1 34 CYS 0.073 0.062 13 0 "[ . 1 .]"
1 52 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 71 CYS 0.265 0.116 12 0 "[ . 1 .]"
1 81 CYS 0.073 0.062 13 0 "[ . 1 .]"
1 93 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 96 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 110 CYS 0.000 0.000 . 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 19 CYS SG 1 71 CYS SG 2.020 . 2.070 2.026 2.023 2.030 . 0 0 "[ . 1 .]" 2
2 1 34 CYS SG 1 81 CYS SG 2.020 . 2.070 2.023 2.020 2.025 . 0 0 "[ . 1 .]" 2
3 1 52 CYS SG 1 96 CYS SG 2.020 . 2.070 2.020 2.018 2.021 . 0 0 "[ . 1 .]" 2
4 1 93 CYS SG 1 110 CYS SG 2.020 . 2.070 2.020 2.016 2.023 . 0 0 "[ . 1 .]" 2
5 1 19 CYS CB 1 71 CYS SG 3.050 2.900 3.370 3.038 3.030 3.049 . 0 0 "[ . 1 .]" 2
6 1 34 CYS CB 1 81 CYS SG 3.050 2.900 3.370 3.031 3.022 3.039 . 0 0 "[ . 1 .]" 2
7 1 52 CYS CB 1 96 CYS SG 3.050 2.900 3.370 3.037 3.006 3.056 . 0 0 "[ . 1 .]" 2
8 1 93 CYS CB 1 110 CYS SG 3.050 2.900 3.370 3.022 3.009 3.041 . 0 0 "[ . 1 .]" 2
9 1 19 CYS SG 1 71 CYS CB 3.050 2.900 3.370 3.045 3.034 3.059 . 0 0 "[ . 1 .]" 2
10 1 34 CYS SG 1 81 CYS CB 3.050 2.900 3.370 3.035 3.025 3.045 . 0 0 "[ . 1 .]" 2
11 1 52 CYS SG 1 96 CYS CB 3.050 2.900 3.370 3.033 3.019 3.043 . 0 0 "[ . 1 .]" 2
12 1 93 CYS SG 1 110 CYS CB 3.050 2.900 3.370 3.026 3.016 3.054 . 0 0 "[ . 1 .]" 2
13 1 19 CYS CB 1 71 CYS CB 3.940 3.440 4.340 3.471 3.324 3.584 0.116 12 0 "[ . 1 .]" 2
14 1 34 CYS CB 1 81 CYS CB 3.940 3.440 4.340 4.031 3.664 4.402 0.062 13 0 "[ . 1 .]" 2
15 1 52 CYS CB 1 96 CYS CB 3.940 3.440 4.340 3.896 3.774 4.282 . 0 0 "[ . 1 .]" 2
16 1 93 CYS CB 1 110 CYS CB 3.940 3.440 4.340 3.919 3.703 4.119 . 0 0 "[ . 1 .]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 76
_Distance_constraint_stats_list.Viol_count 368
_Distance_constraint_stats_list.Viol_total 711.798
_Distance_constraint_stats_list.Viol_max 0.732
_Distance_constraint_stats_list.Viol_rms 0.0939
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0416
_Distance_constraint_stats_list.Viol_average_violations_only 0.1289
_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 2 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 3 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 4 ALA 7.149 0.372 10 0 "[ . 1 .]"
1 5 THR 0.704 0.145 5 0 "[ . 1 .]"
1 6 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 7 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 8 GLN 13.629 0.732 7 3 "[ . + 1 -*.]"
1 9 LYS 0.704 0.145 5 0 "[ . 1 .]"
1 10 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 12 ILE 6.480 0.732 7 3 "[ . + 1 -*.]"
1 19 CYS 0.322 0.092 5 0 "[ . 1 .]"
1 20 ASN 0.701 0.210 13 0 "[ . 1 .]"
1 23 MET 0.322 0.092 5 0 "[ . 1 .]"
1 24 ASP 0.701 0.210 13 0 "[ . 1 .]"
1 36 ARG 0.102 0.064 11 0 "[ . 1 .]"
1 38 ASN 2.147 0.162 11 0 "[ . 1 .]"
1 40 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 42 ILE 0.784 0.127 10 0 "[ . 1 .]"
1 44 SER 2.095 0.182 5 0 "[ . 1 .]"
1 45 ALA 0.036 0.027 13 0 "[ . 1 .]"
1 46 THR 0.041 0.041 2 0 "[ . 1 .]"
1 47 THR 2.814 0.216 7 0 "[ . 1 .]"
1 48 VAL 4.193 0.182 5 0 "[ . 1 .]"
1 49 LYS 0.036 0.027 13 0 "[ . 1 .]"
1 50 ALA 0.041 0.041 2 0 "[ . 1 .]"
1 51 ILE 2.814 0.216 7 0 "[ . 1 .]"
1 52 CYS 2.099 0.157 5 0 "[ . 1 .]"
1 58 MET 0.089 0.065 9 0 "[ . 1 .]"
1 60 VAL 0.315 0.078 8 0 "[ . 1 .]"
1 62 SER 5.126 0.425 1 0 "[ . 1 .]"
1 67 GLN 0.784 0.127 10 0 "[ . 1 .]"
1 68 LEU 3.431 0.220 7 0 "[ . 1 .]"
1 69 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 70 THR 0.534 0.082 4 0 "[ . 1 .]"
1 71 CYS 2.147 0.162 11 0 "[ . 1 .]"
1 72 THR 0.430 0.086 8 0 "[ . 1 .]"
1 73 ARG 0.102 0.064 11 0 "[ . 1 .]"
1 74 THR 0.676 0.115 7 0 "[ . 1 .]"
1 82 PRO 0.676 0.115 7 0 "[ . 1 .]"
1 84 SER 0.430 0.086 8 0 "[ . 1 .]"
1 86 ARG 0.534 0.082 4 0 "[ . 1 .]"
1 88 GLU 3.431 0.220 7 0 "[ . 1 .]"
1 92 ILE 5.126 0.425 1 0 "[ . 1 .]"
1 93 CYS 3.669 0.467 7 0 "[ . 1 .]"
1 94 VAL 0.315 0.078 8 0 "[ . 1 .]"
1 95 LYS 7.712 0.512 12 4 "[- . * 1 + *.]"
1 96 CYS 0.089 0.065 9 0 "[ . 1 .]"
1 97 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 100 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 102 VAL 7.668 0.512 12 4 "[- . * 1 + *.]"
1 103 HIS 0.043 0.043 5 0 "[ . 1 .]"
1 105 ALA 1.082 0.228 5 0 "[ . 1 .]"
1 106 GLY 2.587 0.467 7 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 38 ASN H 1 71 CYS O 2.100 . 2.300 2.194 2.131 2.233 . 0 0 "[ . 1 .]" 3
2 1 40 PHE H 1 69 ASN O 2.100 . 2.300 2.175 2.111 2.209 . 0 0 "[ . 1 .]" 3
3 1 42 ILE H 1 67 GLN O 2.100 . 2.300 2.349 2.252 2.427 0.127 10 0 "[ . 1 .]" 3
4 1 68 LEU H 1 88 GLU O 2.100 . 2.300 2.244 2.178 2.288 . 0 0 "[ . 1 .]" 3
5 1 40 PHE O 1 69 ASN H 2.100 . 2.300 2.150 2.099 2.184 . 0 0 "[ . 1 .]" 3
6 1 70 THR H 1 86 ARG O 2.100 . 2.300 2.256 2.205 2.340 0.040 8 0 "[ . 1 .]" 3
7 1 38 ASN O 1 71 CYS H 2.100 . 2.300 2.403 2.365 2.462 0.162 11 0 "[ . 1 .]" 3
8 1 72 THR H 1 84 SER O 2.100 . 2.300 2.298 2.229 2.386 0.086 8 0 "[ . 1 .]" 3
9 1 36 ARG O 1 73 ARG H 2.100 . 2.300 2.259 2.181 2.364 0.064 11 0 "[ . 1 .]" 3
10 1 74 THR H 1 82 PRO O 2.100 . 2.300 2.322 2.217 2.415 0.115 7 0 "[ . 1 .]" 3
11 1 72 THR O 1 84 SER H 2.100 . 2.300 2.234 2.200 2.333 0.033 14 0 "[ . 1 .]" 3
12 1 70 THR O 1 86 ARG H 2.100 . 2.300 2.321 2.232 2.382 0.082 4 0 "[ . 1 .]" 3
13 1 68 LEU O 1 88 GLU H 2.100 . 2.300 2.463 2.418 2.520 0.220 7 0 "[ . 1 .]" 3
14 1 38 ASN N 1 71 CYS O 3.000 2.700 3.300 3.057 2.985 3.130 . 0 0 "[ . 1 .]" 3
15 1 40 PHE N 1 69 ASN O 3.000 2.700 3.300 2.999 2.940 3.085 . 0 0 "[ . 1 .]" 3
16 1 42 ILE N 1 67 GLN O 3.000 2.700 3.300 3.146 3.034 3.227 . 0 0 "[ . 1 .]" 3
17 1 68 LEU N 1 88 GLU O 3.000 2.700 3.300 3.115 3.011 3.177 . 0 0 "[ . 1 .]" 3
18 1 40 PHE O 1 69 ASN N 3.000 2.700 3.300 3.053 2.996 3.109 . 0 0 "[ . 1 .]" 3
19 1 70 THR N 1 86 ARG O 3.000 2.700 3.300 3.137 2.941 3.279 . 0 0 "[ . 1 .]" 3
20 1 38 ASN O 1 71 CYS N 3.000 2.700 3.300 3.340 3.305 3.383 0.083 3 0 "[ . 1 .]" 3
21 1 72 THR N 1 84 SER O 3.000 2.700 3.300 3.205 3.128 3.326 0.026 1 0 "[ . 1 .]" 3
22 1 36 ARG O 1 73 ARG N 3.000 2.700 3.300 3.168 3.079 3.273 . 0 0 "[ . 1 .]" 3
23 1 74 THR N 1 82 PRO O 3.000 2.700 3.300 3.175 2.976 3.295 . 0 0 "[ . 1 .]" 3
24 1 72 THR O 1 84 SER N 3.000 2.700 3.300 3.180 3.121 3.261 . 0 0 "[ . 1 .]" 3
25 1 70 THR O 1 86 ARG N 3.000 2.700 3.300 3.096 2.967 3.175 . 0 0 "[ . 1 .]" 3
26 1 68 LEU O 1 88 GLU N 3.000 2.700 3.300 3.365 3.320 3.409 0.109 2 0 "[ . 1 .]" 3
27 1 58 MET H 1 96 CYS O 2.100 . 2.300 2.202 2.160 2.237 . 0 0 "[ . 1 .]" 3
28 1 60 VAL H 1 94 VAL O 2.100 . 2.300 2.278 2.177 2.378 0.078 8 0 "[ . 1 .]" 3
29 1 62 SER H 1 92 ILE O 2.100 . 2.300 2.176 2.108 2.224 . 0 0 "[ . 1 .]" 3
30 1 62 SER O 1 92 ILE H 2.100 . 2.300 2.587 2.471 2.725 0.425 1 0 "[ . 1 .]" 3
31 1 93 CYS H 1 106 GLY O 2.100 . 2.300 2.371 2.217 2.767 0.467 7 0 "[ . 1 .]" 3
32 1 60 VAL O 1 94 VAL H 2.100 . 2.300 2.193 2.127 2.243 . 0 0 "[ . 1 .]" 3
33 1 95 LYS H 1 103 HIS O 2.100 . 2.300 2.197 2.093 2.343 0.043 5 0 "[ . 1 .]" 3
34 1 58 MET O 1 96 CYS H 2.100 . 2.300 2.272 2.216 2.365 0.065 9 0 "[ . 1 .]" 3
35 1 97 GLU O 1 100 TYR H 2.100 . 2.300 2.141 2.089 2.246 . 0 0 "[ . 1 .]" 3
36 1 95 LYS O 1 102 VAL H 2.100 . 2.300 2.764 2.700 2.812 0.512 12 4 "[- . * 1 + *.]" 3
37 1 93 CYS O 1 105 ALA H 2.100 . 2.300 2.345 2.187 2.528 0.228 5 0 "[ . 1 .]" 3
38 1 93 CYS O 1 106 GLY H 2.100 . 2.300 2.370 2.229 2.480 0.180 8 0 "[ . 1 .]" 3
39 1 58 MET N 1 96 CYS O 3.000 2.700 3.300 2.842 2.745 2.956 . 0 0 "[ . 1 .]" 3
40 1 60 VAL N 1 94 VAL O 3.000 2.700 3.300 3.200 3.078 3.306 0.006 8 0 "[ . 1 .]" 3
41 1 62 SER N 1 92 ILE O 3.000 2.700 3.300 2.804 2.746 3.012 . 0 0 "[ . 1 .]" 3
42 1 62 SER O 1 92 ILE N 3.000 2.700 3.300 3.337 3.182 3.413 0.113 8 0 "[ . 1 .]" 3
43 1 60 VAL O 1 94 VAL N 3.000 2.700 3.300 3.002 2.906 3.131 . 0 0 "[ . 1 .]" 3
44 1 58 MET O 1 96 CYS N 3.000 2.700 3.300 3.193 3.133 3.288 . 0 0 "[ . 1 .]" 3
45 1 97 GLU O 1 100 TYR N 3.000 2.700 3.300 3.035 2.978 3.081 . 0 0 "[ . 1 .]" 3
46 1 95 LYS O 1 102 VAL N 3.000 2.700 3.300 3.348 3.312 3.382 0.082 12 0 "[ . 1 .]" 3
47 1 93 CYS O 1 105 ALA N 3.000 2.700 3.300 3.123 2.948 3.388 0.088 5 0 "[ . 1 .]" 3
48 1 93 CYS O 1 106 GLY N 3.000 2.700 3.300 3.208 2.964 3.405 0.105 13 0 "[ . 1 .]" 3
49 1 2 ASN O 1 6 PHE H 2.300 . 2.500 2.240 2.164 2.327 . 0 0 "[ . 1 .]" 3
50 1 3 TRP O 1 7 GLN H 2.300 . 2.500 2.190 2.163 2.221 . 0 0 "[ . 1 .]" 3
51 1 4 ALA O 1 8 GLN H 2.300 . 2.500 2.730 2.608 2.847 0.347 10 0 "[ . 1 .]" 3
52 1 5 THR O 1 9 LYS H 2.300 . 2.500 2.402 2.187 2.540 0.040 5 0 "[ . 1 .]" 3
53 1 6 PHE O 1 10 HIS H 2.300 . 2.500 2.216 2.122 2.368 . 0 0 "[ . 1 .]" 3
54 1 7 GLN O 1 11 ILE H 2.300 . 2.500 2.212 2.175 2.314 . 0 0 "[ . 1 .]" 3
55 1 8 GLN O 1 12 ILE H 2.300 . 3.300 3.729 3.563 4.032 0.732 7 3 "[ . + 1 -*.]" 3
56 1 2 ASN O 1 6 PHE N 3.000 2.500 3.300 3.019 2.955 3.110 . 0 0 "[ . 1 .]" 3
57 1 3 TRP O 1 7 GLN N 3.000 2.500 3.300 2.748 2.698 2.795 . 0 0 "[ . 1 .]" 3
58 1 4 ALA O 1 8 GLN N 3.000 2.500 3.300 3.547 3.471 3.672 0.372 10 0 "[ . 1 .]" 3
59 1 5 THR O 1 9 LYS N 3.000 2.500 3.300 3.284 3.041 3.445 0.145 5 0 "[ . 1 .]" 3
60 1 6 PHE O 1 10 HIS N 3.000 2.500 3.300 3.126 2.936 3.298 . 0 0 "[ . 1 .]" 3
61 1 7 GLN O 1 11 ILE N 3.000 2.500 3.300 2.909 2.797 3.037 . 0 0 "[ . 1 .]" 3
62 1 8 GLN O 1 12 ILE N 3.000 2.500 4.000 3.667 3.443 4.042 0.042 14 0 "[ . 1 .]" 3
63 1 44 SER O 1 48 VAL H 2.300 . 2.500 2.502 2.388 2.597 0.097 13 0 "[ . 1 .]" 3
64 1 44 SER O 1 48 VAL N 3.000 2.500 3.300 3.413 3.348 3.482 0.182 5 0 "[ . 1 .]" 3
65 1 45 ALA O 1 49 LYS H 2.300 . 2.500 2.335 2.202 2.502 0.002 10 0 "[ . 1 .]" 3
66 1 45 ALA O 1 49 LYS N 3.000 2.500 3.300 3.153 2.996 3.327 0.027 13 0 "[ . 1 .]" 3
67 1 46 THR O 1 50 ALA H 2.300 . 2.500 2.344 2.235 2.541 0.041 2 0 "[ . 1 .]" 3
68 1 46 THR O 1 50 ALA N 3.000 2.500 3.300 3.000 2.860 3.207 . 0 0 "[ . 1 .]" 3
69 1 47 THR O 1 51 ILE H 2.300 . 2.500 2.553 2.495 2.624 0.124 7 0 "[ . 1 .]" 3
70 1 47 THR O 1 51 ILE N 3.000 2.500 3.300 3.434 3.377 3.516 0.216 7 0 "[ . 1 .]" 3
71 1 48 VAL O 1 52 CYS H 2.300 . 2.500 2.567 2.432 2.657 0.157 5 0 "[ . 1 .]" 3
72 1 48 VAL O 1 52 CYS N 3.000 2.500 3.300 3.368 3.288 3.423 0.123 13 0 "[ . 1 .]" 3
73 1 19 CYS O 1 23 MET H 2.300 . 2.500 2.442 2.236 2.549 0.049 14 0 "[ . 1 .]" 3
74 1 20 ASN O 1 24 ASP H 2.300 . 2.500 2.491 2.292 2.710 0.210 13 0 "[ . 1 .]" 3
75 1 19 CYS O 1 23 MET N 3.000 2.500 3.300 3.225 2.980 3.392 0.092 5 0 "[ . 1 .]" 3
76 1 20 ASN O 1 24 ASP N 3.000 2.500 3.300 2.844 2.680 3.242 . 0 0 "[ . 1 .]" 3
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