NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375282 |
1f22   |
4743 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1f22
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 843
_Distance_constraint_stats_list.Viol_count 2255
_Distance_constraint_stats_list.Viol_total 13616.144
_Distance_constraint_stats_list.Viol_max 1.199
_Distance_constraint_stats_list.Viol_rms 0.0667
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0132
_Distance_constraint_stats_list.Viol_average_violations_only 0.1725
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ASP 17.184 0.642 9 2 "[ . +1 - . 2 . 3 .]"
1 3 VAL 1.866 0.391 3 0 "[ . 1 . 2 . 3 .]"
1 4 VAL 12.285 0.843 34 4 "[ . 1 . * 2 . 3*- +.]"
1 5 THR 6.066 0.632 31 1 "[ . 1 . 2 . 3+ .]"
1 6 TYR 34.262 1.199 34 7 "[ . 1 ** * 2 . *3*- +.]"
1 7 GLU 21.252 0.604 3 10 "[ +*.* 1* .* 2-* .** * .]"
1 8 ASN 16.350 0.604 3 8 "[ +*.* 1 .* 2 * .*- * .]"
1 9 LYS 6.198 0.431 14 0 "[ . 1 . 2 . 3 .]"
1 10 LYS 22.858 0.493 20 0 "[ . 1 . 2 . 3 .]"
1 11 GLY 0.798 0.100 30 0 "[ . 1 . 2 . 3 .]"
1 12 ASN 12.627 0.484 6 0 "[ . 1 . 2 . 3 .]"
1 13 VAL 16.698 0.812 29 3 "[ . 1 - 2 . +3 *.]"
1 14 THR 0.850 0.154 23 0 "[ . 1 . 2 . 3 .]"
1 15 PHE 18.317 1.199 34 5 "[ . 1 -. * 2 . *3 * +.]"
1 16 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 .]"
1 17 HIS 1.279 0.202 31 0 "[ . 1 . 2 . 3 .]"
1 18 LYS 35.059 0.642 9 2 "[ . +1 - . 2 . 3 .]"
1 19 ALA 10.803 0.393 19 0 "[ . 1 . 2 . 3 .]"
1 20 HIS 9.684 0.670 15 8 "[* *. -1* + 2 **. 3 *]"
1 21 ALA 13.584 0.691 20 1 "[ . 1 . + . 3 .]"
1 22 GLU 38.503 0.674 30 31 "[******** ******* **2*********+ ***-]"
1 23 LYS 38.878 0.674 30 32 "[**************** **2*********+ ***-]"
1 24 LEU 14.890 0.375 4 0 "[ . 1 . 2 . 3 .]"
1 25 GLY 28.757 0.691 20 1 "[ . 1 . + . 3 .]"
1 26 CYS 2.474 0.399 33 0 "[ . 1 . 2 . 3 .]"
1 27 ASP 28.482 0.627 32 28 "[***** -**** ****** * ******* **+ *.]"
1 28 ALA 3.315 0.094 27 0 "[ . 1 . 2 . 3 .]"
1 29 CYS 1.985 0.399 33 0 "[ . 1 . 2 . 3 .]"
1 30 HIS 26.718 0.761 13 4 "[ . 1 + .* 2 - . * 3 .]"
1 31 GLU 29.360 0.627 32 28 "[***** ***** ****** * *-***** **+ *.]"
1 32 GLY 1.180 0.131 14 0 "[ . 1 . 2 . 3 .]"
1 33 THR 1.243 0.131 14 0 "[ . 1 . 2 . 3 .]"
1 34 PRO 25.199 0.761 13 17 "[* *.-** ** +*. **** *. *3* * .]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 .]"
1 36 LYS 34.041 0.914 2 24 "[*+ ********* *.* **** *.* *-3* * *]"
1 37 ILE 20.257 0.461 13 0 "[ . 1 . 2 . 3 .]"
1 38 ALA 13.457 0.461 13 0 "[ . 1 . 2 . 3 .]"
1 39 ILE 0.597 0.101 12 0 "[ . 1 . 2 . 3 .]"
1 40 ASP 6.280 0.359 16 0 "[ . 1 . 2 . 3 .]"
1 41 LYS 19.727 0.696 14 5 "[ . - 1 * +* * . 3 .]"
1 42 LYS 4.330 0.619 12 1 "[ . 1 + . 2 . 3 .]"
1 43 SER 4.578 0.490 33 0 "[ . 1 . 2 . 3 .]"
1 44 ALA 3.643 0.378 29 0 "[ . 1 . 2 . 3 .]"
1 45 HIS 6.273 0.490 33 0 "[ . 1 . 2 . 3 .]"
1 46 LYS 0.910 0.095 6 0 "[ . 1 . 2 . 3 .]"
1 47 ASP 1.166 0.167 27 0 "[ . 1 . 2 . 3 .]"
1 48 ALA 1.083 0.106 19 0 "[ . 1 . 2 . 3 .]"
1 49 CYS 2.300 0.213 12 0 "[ . 1 . 2 . 3 .]"
1 50 LYS 0.861 0.214 16 0 "[ . 1 . 2 . 3 .]"
1 51 THR 17.409 0.970 1 13 "[+ * . * 1 * * * -* .* **3* *.]"
1 52 CYS 13.172 0.970 1 13 "[+ * . * 1 * * * -* .* **3* *.]"
1 53 HIS 3.201 0.361 33 0 "[ . 1 . 2 . 3 .]"
1 54 LYS 9.881 0.436 23 0 "[ . 1 . 2 . 3 .]"
1 55 SER 0.574 0.182 11 0 "[ . 1 . 2 . 3 .]"
1 56 ASN 3.302 0.325 25 0 "[ . 1 . 2 . 3 .]"
1 57 ASN 4.255 0.331 15 0 "[ . 1 . 2 . 3 .]"
1 59 PRO 4.008 0.906 12 4 "[* . *1 + . 2 . 3 - .]"
1 60 THR 4.706 0.906 12 4 "[* . *1 + . 2 . 3 - .]"
1 61 LYS 0.475 0.074 32 0 "[ . 1 . 2 . 3 .]"
1 62 CYS 1.660 0.146 17 0 "[ . 1 . 2 . 3 .]"
1 63 GLY 2.390 0.475 22 0 "[ . 1 . 2 . 3 .]"
1 64 GLY 0.535 0.048 24 0 "[ . 1 . 2 . 3 .]"
1 65 CYS 7.365 0.578 29 1 "[ . 1 . 2 . +3 .]"
1 66 HIS 21.500 0.578 29 1 "[ . 1 . 2 . +3 .]"
1 67 ILE 0.359 0.074 20 0 "[ . 1 . 2 . 3 .]"
1 68 LYS 0.334 0.062 19 0 "[ . 1 . 2 . 3 .]"
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 ASP H 1 3 VAL H . . 4.500 3.296 2.020 4.522 0.022 31 0 "[ . 1 . 2 . 3 .]" 1
2 1 2 ASP H 1 18 LYS QB . . 4.900 4.133 3.256 4.670 . 0 0 "[ . 1 . 2 . 3 .]" 1
3 1 2 ASP H 1 18 LYS QD . . 4.900 5.051 4.385 5.293 0.393 20 0 "[ . 1 . 2 . 3 .]" 1
4 1 2 ASP H 1 18 LYS QG . . 5.900 5.917 4.493 6.204 0.304 5 0 "[ . 1 . 2 . 3 .]" 1
5 1 2 ASP HA 1 3 VAL H . . 4.100 3.041 2.154 3.596 . 0 0 "[ . 1 . 2 . 3 .]" 1
6 1 2 ASP HA 1 17 HIS H . . 5.800 4.298 2.990 5.501 . 0 0 "[ . 1 . 2 . 3 .]" 1
7 1 2 ASP HA 1 17 HIS HB2 . . 4.500 4.431 3.890 4.592 0.092 17 0 "[ . 1 . 2 . 3 .]" 1
8 1 2 ASP HA 1 17 HIS HB3 . . 4.500 2.969 2.221 3.983 . 0 0 "[ . 1 . 2 . 3 .]" 1
9 1 2 ASP HA 1 18 LYS H . . 4.300 2.563 1.997 4.305 0.005 24 0 "[ . 1 . 2 . 3 .]" 1
10 1 2 ASP HA 1 18 LYS HA . . 5.700 4.105 3.377 4.582 . 0 0 "[ . 1 . 2 . 3 .]" 1
11 1 2 ASP HA 1 18 LYS QB . . 3.300 2.107 1.905 2.574 . 0 0 "[ . 1 . 2 . 3 .]" 1
12 1 2 ASP HA 1 19 ALA H . . 6.100 4.646 3.684 5.656 . 0 0 "[ . 1 . 2 . 3 .]" 1
13 1 2 ASP QB 1 3 VAL H . . 3.700 3.083 1.905 4.091 0.391 3 0 "[ . 1 . 2 . 3 .]" 1
14 1 2 ASP QB 1 18 LYS H . . 4.800 3.959 3.344 4.620 . 0 0 "[ . 1 . 2 . 3 .]" 1
15 1 2 ASP QB 1 18 LYS QB . . 3.400 2.637 2.015 3.497 0.097 9 0 "[ . 1 . 2 . 3 .]" 1
16 1 2 ASP QB 1 18 LYS QD . . 3.300 2.726 2.084 3.942 0.642 9 2 "[ . +1 - . 2 . 3 .]" 1
17 1 3 VAL H 1 4 VAL H . . 5.600 4.274 3.202 4.675 . 0 0 "[ . 1 . 2 . 3 .]" 1
18 1 3 VAL H 1 4 VAL MG2 . . 7.500 4.316 3.212 6.448 . 0 0 "[ . 1 . 2 . 3 .]" 1
19 1 3 VAL H 1 17 HIS HB2 . . 5.700 4.301 2.216 5.611 . 0 0 "[ . 1 . 2 . 3 .]" 1
20 1 3 VAL H 1 18 LYS H . . 6.500 4.148 2.278 5.955 . 0 0 "[ . 1 . 2 . 3 .]" 1
21 1 3 VAL HA 1 4 VAL H . . 2.800 2.248 2.131 2.442 . 0 0 "[ . 1 . 2 . 3 .]" 1
22 1 3 VAL HA 1 4 VAL HB . . 4.700 4.476 4.230 4.814 0.114 31 0 "[ . 1 . 2 . 3 .]" 1
23 1 3 VAL HA 1 4 VAL MG2 . . 6.500 4.100 3.599 5.535 . 0 0 "[ . 1 . 2 . 3 .]" 1
24 1 3 VAL HA 1 17 HIS H . . 3.800 2.597 1.974 3.735 . 0 0 "[ . 1 . 2 . 3 .]" 1
25 1 3 VAL HA 1 17 HIS HB2 . . 4.400 3.269 2.183 4.602 0.202 31 0 "[ . 1 . 2 . 3 .]" 1
26 1 3 VAL HA 1 18 LYS H . . 5.600 4.107 3.308 5.505 . 0 0 "[ . 1 . 2 . 3 .]" 1
27 1 3 VAL QG 1 4 VAL H . . 6.600 2.645 2.228 3.779 . 0 0 "[ . 1 . 2 . 3 .]" 1
28 1 3 VAL QG 1 14 THR HB . . 6.400 4.715 3.583 5.941 . 0 0 "[ . 1 . 2 . 3 .]" 1
29 1 4 VAL H 1 4 VAL HB . . 3.400 2.748 2.463 3.416 0.016 32 0 "[ . 1 . 2 . 3 .]" 1
30 1 4 VAL H 1 4 VAL MG1 . . 4.500 3.680 1.926 3.950 . 0 0 "[ . 1 . 2 . 3 .]" 1
31 1 4 VAL H 1 5 THR H . . 5.100 4.394 4.312 4.472 . 0 0 "[ . 1 . 2 . 3 .]" 1
32 1 4 VAL H 1 5 THR MG . . 7.500 5.421 4.981 5.673 . 0 0 "[ . 1 . 2 . 3 .]" 1
33 1 4 VAL H 1 6 TYR CZ . . 7.900 7.682 7.148 8.743 0.843 34 3 "[ . 1 . * 2 . 3 - +.]" 1
34 1 4 VAL H 1 6 TYR H . . 6.500 6.480 6.228 6.602 0.102 34 0 "[ . 1 . 2 . 3 .]" 1
35 1 4 VAL H 1 15 PHE CG . . 8.500 4.162 3.925 4.781 . 0 0 "[ . 1 . 2 . 3 .]" 1
36 1 4 VAL H 1 15 PHE H . . 5.100 3.263 2.830 4.435 . 0 0 "[ . 1 . 2 . 3 .]" 1
37 1 4 VAL H 1 15 PHE QB . . 4.800 4.524 2.327 5.169 0.369 5 0 "[ . 1 . 2 . 3 .]" 1
38 1 4 VAL H 1 17 HIS H . . 5.600 3.961 2.735 5.273 . 0 0 "[ . 1 . 2 . 3 .]" 1
39 1 4 VAL H 1 17 HIS HA . . 6.300 5.521 4.923 6.302 0.002 34 0 "[ . 1 . 2 . 3 .]" 1
40 1 4 VAL H 1 18 LYS H . . 6.500 5.872 5.064 6.496 . 0 0 "[ . 1 . 2 . 3 .]" 1
41 1 4 VAL HA 1 5 THR H . . 2.800 2.415 2.264 2.712 . 0 0 "[ . 1 . 2 . 3 .]" 1
42 1 4 VAL HA 1 6 TYR CZ . . 8.000 8.115 7.899 8.323 0.323 31 0 "[ . 1 . 2 . 3 .]" 1
43 1 4 VAL HB 1 5 THR H . . 4.500 3.798 3.713 3.928 . 0 0 "[ . 1 . 2 . 3 .]" 1
44 1 4 VAL HB 1 6 TYR CZ . . 6.800 5.939 5.477 7.436 0.636 31 1 "[ . 1 . 2 . 3+ .]" 1
45 1 4 VAL HB 1 15 PHE CG . . 6.700 4.067 3.453 5.987 . 0 0 "[ . 1 . 2 . 3 .]" 1
46 1 4 VAL HB 1 15 PHE CZ . . 7.200 3.178 2.469 7.213 0.013 34 0 "[ . 1 . 2 . 3 .]" 1
47 1 4 VAL MG1 1 5 THR H . . 4.400 2.145 1.903 3.773 . 0 0 "[ . 1 . 2 . 3 .]" 1
48 1 4 VAL MG1 1 5 THR HA . . 6.600 3.000 2.735 3.775 . 0 0 "[ . 1 . 2 . 3 .]" 1
49 1 4 VAL MG1 1 5 THR HB . . 6.500 4.551 4.453 5.194 . 0 0 "[ . 1 . 2 . 3 .]" 1
50 1 4 VAL MG1 1 5 THR MG . . 4.500 3.807 3.482 5.132 0.632 31 1 "[ . 1 . 2 . 3+ .]" 1
51 1 4 VAL MG1 1 6 TYR CG . . 8.700 4.512 4.091 5.613 . 0 0 "[ . 1 . 2 . 3 .]" 1
52 1 4 VAL MG1 1 6 TYR CZ . . 8.000 4.571 4.048 4.946 . 0 0 "[ . 1 . 2 . 3 .]" 1
53 1 4 VAL MG1 1 6 TYR H . . 6.600 3.817 3.594 4.999 . 0 0 "[ . 1 . 2 . 3 .]" 1
54 1 4 VAL MG1 1 7 GLU H . . 7.500 5.272 4.236 7.513 0.013 31 0 "[ . 1 . 2 . 3 .]" 1
55 1 4 VAL MG1 1 13 VAL H . . 7.500 6.637 6.090 7.720 0.220 31 0 "[ . 1 . 2 . 3 .]" 1
56 1 4 VAL MG1 1 15 PHE CG . . 9.500 4.160 2.721 4.632 . 0 0 "[ . 1 . 2 . 3 .]" 1
57 1 4 VAL MG1 1 15 PHE CZ . . 8.500 2.910 2.406 3.952 . 0 0 "[ . 1 . 2 . 3 .]" 1
58 1 4 VAL MG1 1 15 PHE H . . 6.100 4.466 3.177 4.861 . 0 0 "[ . 1 . 2 . 3 .]" 1
59 1 4 VAL MG2 1 5 THR H . . 5.900 3.420 1.806 3.825 . 0 0 "[ . 1 . 2 . 3 .]" 1
60 1 4 VAL MG2 1 5 THR HA . . 7.500 4.951 3.178 5.263 . 0 0 "[ . 1 . 2 . 3 .]" 1
61 1 4 VAL MG2 1 6 TYR CG . . 9.500 6.588 4.598 7.145 . 0 0 "[ . 1 . 2 . 3 .]" 1
62 1 4 VAL MG2 1 6 TYR CZ . . 9.400 6.077 4.513 6.801 . 0 0 "[ . 1 . 2 . 3 .]" 1
63 1 4 VAL MG2 1 6 TYR H . . 7.500 6.046 4.080 6.333 . 0 0 "[ . 1 . 2 . 3 .]" 1
64 1 4 VAL MG2 1 15 PHE CG . . 9.500 5.105 4.414 5.499 . 0 0 "[ . 1 . 2 . 3 .]" 1
65 1 4 VAL MG2 1 15 PHE CZ . . 9.500 3.960 2.905 5.595 . 0 0 "[ . 1 . 2 . 3 .]" 1
66 1 4 VAL MG2 1 15 PHE H . . 7.500 5.406 4.382 6.134 . 0 0 "[ . 1 . 2 . 3 .]" 1
67 1 4 VAL MG2 1 17 HIS H . . 7.500 5.218 3.916 6.827 . 0 0 "[ . 1 . 2 . 3 .]" 1
68 1 5 THR H 1 5 THR HB . . 3.400 3.419 3.325 3.498 0.098 3 0 "[ . 1 . 2 . 3 .]" 1
69 1 5 THR H 1 6 TYR CG . . 7.900 6.160 5.616 6.412 . 0 0 "[ . 1 . 2 . 3 .]" 1
70 1 5 THR H 1 6 TYR H . . 6.200 4.243 4.177 4.284 . 0 0 "[ . 1 . 2 . 3 .]" 1
71 1 5 THR H 1 7 GLU H . . 6.500 5.207 4.138 5.813 . 0 0 "[ . 1 . 2 . 3 .]" 1
72 1 5 THR H 1 15 PHE CZ . . 7.900 5.384 5.042 6.565 . 0 0 "[ . 1 . 2 . 3 .]" 1
73 1 5 THR H 1 15 PHE H . . 5.600 4.925 4.625 5.484 . 0 0 "[ . 1 . 2 . 3 .]" 1
74 1 5 THR HA 1 6 TYR H . . 3.400 2.123 2.073 2.206 . 0 0 "[ . 1 . 2 . 3 .]" 1
75 1 5 THR HA 1 12 ASN HB3 . . 6.300 5.286 4.874 5.964 . 0 0 "[ . 1 . 2 . 3 .]" 1
76 1 5 THR HA 1 13 VAL H . . 6.300 4.680 4.005 5.204 . 0 0 "[ . 1 . 2 . 3 .]" 1
77 1 5 THR HA 1 15 PHE H . . 3.900 3.089 2.730 3.436 . 0 0 "[ . 1 . 2 . 3 .]" 1
78 1 5 THR HA 1 15 PHE HZ . . 5.000 5.110 5.032 5.276 0.276 32 0 "[ . 1 . 2 . 3 .]" 1
79 1 5 THR HB 1 6 TYR H . . 4.600 3.902 3.631 4.197 . 0 0 "[ . 1 . 2 . 3 .]" 1
80 1 5 THR HB 1 7 GLU H . . 5.900 5.170 3.837 6.012 0.112 17 0 "[ . 1 . 2 . 3 .]" 1
81 1 5 THR HB 1 13 VAL H . . 6.300 4.905 3.713 5.775 . 0 0 "[ . 1 . 2 . 3 .]" 1
82 1 5 THR HB 1 15 PHE H . . 5.500 3.859 3.094 4.308 . 0 0 "[ . 1 . 2 . 3 .]" 1
83 1 5 THR MG 1 6 TYR CG . . 9.500 6.021 5.541 6.319 . 0 0 "[ . 1 . 2 . 3 .]" 1
84 1 5 THR MG 1 6 TYR CZ . . 9.500 7.491 6.838 7.809 . 0 0 "[ . 1 . 2 . 3 .]" 1
85 1 5 THR MG 1 6 TYR H . . 6.000 3.881 3.351 4.170 . 0 0 "[ . 1 . 2 . 3 .]" 1
86 1 5 THR MG 1 6 TYR HA . . 6.000 4.384 3.777 4.866 . 0 0 "[ . 1 . 2 . 3 .]" 1
87 1 5 THR MG 1 7 GLU H . . 6.300 3.338 2.512 3.874 . 0 0 "[ . 1 . 2 . 3 .]" 1
88 1 5 THR MG 1 7 GLU HA . . 6.800 3.825 3.206 4.500 . 0 0 "[ . 1 . 2 . 3 .]" 1
89 1 5 THR MG 1 8 ASN H . . 7.500 5.561 4.840 6.310 . 0 0 "[ . 1 . 2 . 3 .]" 1
90 1 5 THR MG 1 12 ASN HA . . 7.500 4.696 4.135 5.478 . 0 0 "[ . 1 . 2 . 3 .]" 1
91 1 5 THR MG 1 12 ASN HB2 . . 4.900 4.220 3.496 5.033 0.133 27 0 "[ . 1 . 2 . 3 .]" 1
92 1 5 THR MG 1 12 ASN HB3 . . 4.800 3.081 2.419 3.754 . 0 0 "[ . 1 . 2 . 3 .]" 1
93 1 5 THR MG 1 12 ASN QD . . 5.400 4.722 4.188 5.215 . 0 0 "[ . 1 . 2 . 3 .]" 1
94 1 5 THR MG 1 13 VAL H . . 7.500 4.705 3.920 5.316 . 0 0 "[ . 1 . 2 . 3 .]" 1
95 1 5 THR MG 1 13 VAL HA . . 7.200 6.110 5.783 6.388 . 0 0 "[ . 1 . 2 . 3 .]" 1
96 1 6 TYR CG 1 7 GLU H . . 6.500 4.779 4.213 5.085 . 0 0 "[ . 1 . 2 . 3 .]" 1
97 1 6 TYR CG 1 7 GLU QG . . 9.100 6.721 5.857 7.996 . 0 0 "[ . 1 . 2 . 3 .]" 1
98 1 6 TYR CG 1 8 ASN H . . 8.500 6.810 4.731 8.014 . 0 0 "[ . 1 . 2 . 3 .]" 1
99 1 6 TYR CG 1 13 VAL H . . 6.700 5.281 4.819 6.089 . 0 0 "[ . 1 . 2 . 3 .]" 1
100 1 6 TYR CG 1 13 VAL HA . . 8.500 6.786 6.352 7.827 . 0 0 "[ . 1 . 2 . 3 .]" 1
101 1 6 TYR CG 1 13 VAL HB . . 5.900 3.948 3.531 4.945 . 0 0 "[ . 1 . 2 . 3 .]" 1
102 1 6 TYR CG 1 13 VAL MG1 . . 8.300 4.135 3.465 5.295 . 0 0 "[ . 1 . 2 . 3 .]" 1
103 1 6 TYR CG 1 13 VAL MG2 . . 9.500 4.952 4.296 5.934 . 0 0 "[ . 1 . 2 . 3 .]" 1
104 1 6 TYR CG 1 15 PHE CG . . 10.500 5.652 5.281 6.034 . 0 0 "[ . 1 . 2 . 3 .]" 1
105 1 6 TYR CG 1 15 PHE CZ . . 9.400 4.590 3.460 5.079 . 0 0 "[ . 1 . 2 . 3 .]" 1
106 1 6 TYR CG 1 15 PHE H . . 7.300 6.716 5.970 7.170 . 0 0 "[ . 1 . 2 . 3 .]" 1
107 1 6 TYR CG 1 15 PHE QB . . 6.800 5.835 5.290 6.431 . 0 0 "[ . 1 . 2 . 3 .]" 1
108 1 6 TYR CG 1 15 PHE HZ . . 7.700 4.521 2.837 5.186 . 0 0 "[ . 1 . 2 . 3 .]" 1
109 1 6 TYR CG 1 39 ILE HB . . 7.200 4.977 3.652 6.112 . 0 0 "[ . 1 . 2 . 3 .]" 1
110 1 6 TYR CG 1 39 ILE MG . . 9.200 4.942 3.625 6.126 . 0 0 "[ . 1 . 2 . 3 .]" 1
111 1 6 TYR CZ 1 6 TYR H . . 7.400 4.979 4.464 5.951 . 0 0 "[ . 1 . 2 . 3 .]" 1
112 1 6 TYR CZ 1 7 GLU H . . 8.500 7.199 6.667 7.574 . 0 0 "[ . 1 . 2 . 3 .]" 1
113 1 6 TYR CZ 1 13 VAL MG1 . . 9.500 4.730 3.551 6.938 . 0 0 "[ . 1 . 2 . 3 .]" 1
114 1 6 TYR CZ 1 13 VAL MG2 . . 9.500 6.291 5.179 7.960 . 0 0 "[ . 1 . 2 . 3 .]" 1
115 1 6 TYR CZ 1 15 PHE CG . . 9.600 4.637 3.716 6.187 . 0 0 "[ . 1 . 2 . 3 .]" 1
116 1 6 TYR CZ 1 15 PHE CZ . . 8.200 3.381 3.134 4.220 . 0 0 "[ . 1 . 2 . 3 .]" 1
117 1 6 TYR CZ 1 15 PHE H . . 7.000 6.843 5.949 8.199 1.199 34 5 "[ . 1 -. * 2 . *3 * +.]" 1
118 1 6 TYR CZ 1 15 PHE QB . . 6.100 5.063 4.012 6.376 0.276 17 0 "[ . 1 . 2 . 3 .]" 1
119 1 6 TYR CZ 1 15 PHE HZ . . 6.500 3.331 2.853 3.914 . 0 0 "[ . 1 . 2 . 3 .]" 1
120 1 6 TYR CZ 1 39 ILE H . . 7.200 4.335 2.584 6.378 . 0 0 "[ . 1 . 2 . 3 .]" 1
121 1 6 TYR CZ 1 39 ILE HB . . 5.900 3.309 2.590 5.738 . 0 0 "[ . 1 . 2 . 3 .]" 1
122 1 6 TYR CZ 1 39 ILE QG . . 7.000 4.334 3.101 6.306 . 0 0 "[ . 1 . 2 . 3 .]" 1
123 1 6 TYR CZ 1 39 ILE MG . . 8.700 4.005 2.650 6.667 . 0 0 "[ . 1 . 2 . 3 .]" 1
124 1 6 TYR H 1 7 GLU H . . 5.400 3.480 2.412 4.257 . 0 0 "[ . 1 . 2 . 3 .]" 1
125 1 6 TYR H 1 7 GLU HA . . 6.500 4.823 4.464 5.051 . 0 0 "[ . 1 . 2 . 3 .]" 1
126 1 6 TYR H 1 8 ASN H . . 6.500 5.780 4.123 6.580 0.080 10 0 "[ . 1 . 2 . 3 .]" 1
127 1 6 TYR H 1 12 ASN HA . . 5.200 4.957 4.286 5.244 0.044 23 0 "[ . 1 . 2 . 3 .]" 1
128 1 6 TYR H 1 12 ASN HB3 . . 5.700 4.957 4.008 5.591 . 0 0 "[ . 1 . 2 . 3 .]" 1
129 1 6 TYR H 1 12 ASN QD . . 6.500 6.418 5.809 6.607 0.107 19 0 "[ . 1 . 2 . 3 .]" 1
130 1 6 TYR H 1 13 VAL H . . 5.400 3.402 2.863 3.837 . 0 0 "[ . 1 . 2 . 3 .]" 1
131 1 6 TYR H 1 13 VAL HB . . 4.300 3.108 2.521 3.552 . 0 0 "[ . 1 . 2 . 3 .]" 1
132 1 6 TYR H 1 14 THR HA . . 4.800 4.202 3.656 4.832 0.032 32 0 "[ . 1 . 2 . 3 .]" 1
133 1 6 TYR HA 1 7 GLU H . . 4.700 2.755 2.140 3.536 . 0 0 "[ . 1 . 2 . 3 .]" 1
134 1 6 TYR HA 1 7 GLU HA . . 6.500 4.832 4.427 5.356 . 0 0 "[ . 1 . 2 . 3 .]" 1
135 1 6 TYR HA 1 13 VAL H . . 5.700 5.204 4.741 5.735 0.035 6 0 "[ . 1 . 2 . 3 .]" 1
136 1 6 TYR HA 1 13 VAL MG1 . . 5.400 5.643 4.789 6.212 0.812 29 3 "[ . 1 - 2 . +3 *.]" 1
137 1 6 TYR HB2 1 7 GLU H . . 5.400 3.834 2.389 4.589 . 0 0 "[ . 1 . 2 . 3 .]" 1
138 1 6 TYR HB2 1 8 ASN H . . 6.500 4.940 2.732 6.661 0.161 29 0 "[ . 1 . 2 . 3 .]" 1
139 1 6 TYR HB2 1 8 ASN QD . . 5.600 3.045 1.990 4.817 . 0 0 "[ . 1 . 2 . 3 .]" 1
140 1 6 TYR HB2 1 13 VAL H . . 5.100 3.435 2.995 4.188 . 0 0 "[ . 1 . 2 . 3 .]" 1
141 1 6 TYR HB2 1 13 VAL HB . . 3.900 2.516 2.215 2.828 . 0 0 "[ . 1 . 2 . 3 .]" 1
142 1 6 TYR HB2 1 13 VAL MG1 . . 5.400 3.696 2.598 3.966 . 0 0 "[ . 1 . 2 . 3 .]" 1
143 1 6 TYR HB2 1 13 VAL MG2 . . 5.100 3.700 3.011 4.224 . 0 0 "[ . 1 . 2 . 3 .]" 1
144 1 6 TYR HB3 1 7 GLU H . . 5.300 3.921 3.451 4.471 . 0 0 "[ . 1 . 2 . 3 .]" 1
145 1 6 TYR HB3 1 8 ASN QD . . 6.100 3.831 2.792 5.836 . 0 0 "[ . 1 . 2 . 3 .]" 1
146 1 6 TYR HB3 1 13 VAL H . . 4.800 4.839 4.330 5.200 0.400 8 0 "[ . 1 . 2 . 3 .]" 1
147 1 6 TYR HB3 1 13 VAL HB . . 4.300 4.168 3.824 4.341 0.041 21 0 "[ . 1 . 2 . 3 .]" 1
148 1 7 GLU H 1 7 GLU HB2 . . 3.400 3.284 2.259 3.905 0.505 11 2 "[ . 1+ . 2- . 3 .]" 1
149 1 7 GLU H 1 7 GLU HB3 . . 3.900 3.259 2.393 3.924 0.024 22 0 "[ . 1 . 2 . 3 .]" 1
150 1 7 GLU H 1 8 ASN H . . 6.100 4.019 2.805 4.668 . 0 0 "[ . 1 . 2 . 3 .]" 1
151 1 7 GLU H 1 12 ASN HA . . 5.900 4.122 2.905 5.085 . 0 0 "[ . 1 . 2 . 3 .]" 1
152 1 7 GLU H 1 12 ASN QD . . 6.200 4.679 4.038 5.155 . 0 0 "[ . 1 . 2 . 3 .]" 1
153 1 7 GLU H 1 13 VAL H . . 6.500 4.097 2.474 5.138 . 0 0 "[ . 1 . 2 . 3 .]" 1
154 1 7 GLU H 1 13 VAL MG2 . . 7.500 5.845 4.216 6.961 . 0 0 "[ . 1 . 2 . 3 .]" 1
155 1 7 GLU HA 1 8 ASN H . . 3.200 2.269 2.101 2.888 . 0 0 "[ . 1 . 2 . 3 .]" 1
156 1 7 GLU HA 1 8 ASN QD . . 5.800 3.953 2.803 5.011 . 0 0 "[ . 1 . 2 . 3 .]" 1
157 1 7 GLU HA 1 12 ASN H . . 6.500 4.315 3.419 5.109 . 0 0 "[ . 1 . 2 . 3 .]" 1
158 1 7 GLU HA 1 12 ASN HB2 . . 5.500 4.209 3.855 4.871 . 0 0 "[ . 1 . 2 . 3 .]" 1
159 1 7 GLU HA 1 12 ASN HB3 . . 4.400 2.903 2.315 3.908 . 0 0 "[ . 1 . 2 . 3 .]" 1
160 1 7 GLU HA 1 12 ASN QD . . 5.200 2.459 1.965 2.872 . 0 0 "[ . 1 . 2 . 3 .]" 1
161 1 7 GLU HB2 1 8 ASN H . . 3.800 3.932 2.545 4.404 0.604 3 8 "[ +*.* 1 .* 2 * .*- * .]" 1
162 1 7 GLU HB2 1 12 ASN HA . . 4.700 4.771 4.216 5.128 0.428 25 0 "[ . 1 . 2 . 3 .]" 1
163 1 7 GLU HB2 1 12 ASN QD . . 4.300 3.547 2.152 4.784 0.484 6 0 "[ . 1 . 2 . 3 .]" 1
164 1 7 GLU HB3 1 8 ASN H . . 4.400 3.962 2.668 4.384 . 0 0 "[ . 1 . 2 . 3 .]" 1
165 1 7 GLU HB3 1 12 ASN HA . . 5.000 4.661 4.044 5.136 0.136 19 0 "[ . 1 . 2 . 3 .]" 1
166 1 7 GLU HB3 1 12 ASN QD . . 5.200 3.552 2.494 4.505 . 0 0 "[ . 1 . 2 . 3 .]" 1
167 1 7 GLU QG 1 8 ASN H . . 6.100 3.923 1.915 4.774 . 0 0 "[ . 1 . 2 . 3 .]" 1
168 1 7 GLU QG 1 12 ASN QD . . 7.100 3.571 1.966 4.909 . 0 0 "[ . 1 . 2 . 3 .]" 1
169 1 8 ASN H 1 8 ASN QD . . 5.400 3.043 1.960 4.018 . 0 0 "[ . 1 . 2 . 3 .]" 1
170 1 8 ASN H 1 9 LYS H . . 6.500 4.441 4.097 4.704 . 0 0 "[ . 1 . 2 . 3 .]" 1
171 1 8 ASN H 1 9 LYS HA . . 5.400 5.003 4.394 5.510 0.110 16 0 "[ . 1 . 2 . 3 .]" 1
172 1 8 ASN H 1 11 GLY H . . 5.700 4.360 3.277 5.215 . 0 0 "[ . 1 . 2 . 3 .]" 1
173 1 8 ASN H 1 12 ASN H . . 6.300 3.846 2.557 4.977 . 0 0 "[ . 1 . 2 . 3 .]" 1
174 1 8 ASN H 1 12 ASN HA . . 3.700 2.455 1.948 3.376 . 0 0 "[ . 1 . 2 . 3 .]" 1
175 1 8 ASN H 1 12 ASN HB2 . . 6.200 5.073 4.462 5.839 . 0 0 "[ . 1 . 2 . 3 .]" 1
176 1 8 ASN H 1 12 ASN HB3 . . 5.900 4.313 3.727 5.429 . 0 0 "[ . 1 . 2 . 3 .]" 1
177 1 8 ASN H 1 12 ASN QD . . 5.800 2.445 1.787 3.495 . 0 0 "[ . 1 . 2 . 3 .]" 1
178 1 8 ASN H 1 13 VAL H . . 5.000 3.817 2.746 4.824 . 0 0 "[ . 1 . 2 . 3 .]" 1
179 1 8 ASN H 1 13 VAL MG2 . . 7.500 4.917 3.922 6.273 . 0 0 "[ . 1 . 2 . 3 .]" 1
180 1 8 ASN HA 1 9 LYS H . . 3.500 2.516 2.212 3.074 . 0 0 "[ . 1 . 2 . 3 .]" 1
181 1 8 ASN HA 1 9 LYS HA . . 6.100 4.251 3.957 4.484 . 0 0 "[ . 1 . 2 . 3 .]" 1
182 1 8 ASN HA 1 9 LYS QB . . 5.600 4.146 3.844 4.659 . 0 0 "[ . 1 . 2 . 3 .]" 1
183 1 8 ASN HA 1 10 LYS H . . 5.000 4.388 3.816 4.973 . 0 0 "[ . 1 . 2 . 3 .]" 1
184 1 8 ASN HA 1 11 GLY H . . 6.500 5.163 4.454 5.801 . 0 0 "[ . 1 . 2 . 3 .]" 1
185 1 8 ASN QB 1 9 LYS H . . 4.000 2.393 2.001 2.767 . 0 0 "[ . 1 . 2 . 3 .]" 1
186 1 8 ASN QB 1 10 LYS H . . 5.100 2.922 1.979 3.738 . 0 0 "[ . 1 . 2 . 3 .]" 1
187 1 8 ASN QB 1 10 LYS QB . . 7.500 3.626 2.137 4.845 . 0 0 "[ . 1 . 2 . 3 .]" 1
188 1 8 ASN QB 1 11 GLY H . . 6.500 3.456 1.927 4.721 . 0 0 "[ . 1 . 2 . 3 .]" 1
189 1 8 ASN QB 1 66 HIS HD1 . . 4.400 4.096 2.802 4.789 0.389 1 0 "[ . 1 . 2 . 3 .]" 1
190 1 8 ASN QD 1 9 LYS H . . 5.700 4.770 2.984 5.309 . 0 0 "[ . 1 . 2 . 3 .]" 1
191 1 8 ASN QD 1 11 GLY H . . 5.300 3.425 1.999 4.981 . 0 0 "[ . 1 . 2 . 3 .]" 1
192 1 8 ASN QD 1 12 ASN HA . . 4.000 2.769 1.963 3.497 . 0 0 "[ . 1 . 2 . 3 .]" 1
193 1 8 ASN QD 1 13 VAL H . . 5.100 2.415 1.863 3.683 . 0 0 "[ . 1 . 2 . 3 .]" 1
194 1 8 ASN QD 1 13 VAL HB . . 6.500 2.754 1.918 4.178 . 0 0 "[ . 1 . 2 . 3 .]" 1
195 1 8 ASN QD 1 13 VAL MG2 . . 5.900 1.971 1.777 2.438 . 0 0 "[ . 1 . 2 . 3 .]" 1
196 1 8 ASN QD 1 66 HIS HD1 . . 3.900 2.579 1.972 3.888 . 0 0 "[ . 1 . 2 . 3 .]" 1
197 1 8 ASN QD 1 66 HIS HE1 . . 4.900 3.265 2.551 4.009 . 0 0 "[ . 1 . 2 . 3 .]" 1
198 1 9 LYS H 1 9 LYS QB . . 3.500 2.227 2.043 2.632 . 0 0 "[ . 1 . 2 . 3 .]" 1
199 1 9 LYS H 1 9 LYS QD . . 5.700 4.228 2.466 5.036 . 0 0 "[ . 1 . 2 . 3 .]" 1
200 1 9 LYS H 1 9 LYS QE . . 4.200 4.137 2.881 4.631 0.431 14 0 "[ . 1 . 2 . 3 .]" 1
201 1 9 LYS H 1 9 LYS QG . . 5.100 3.657 2.009 4.096 . 0 0 "[ . 1 . 2 . 3 .]" 1
202 1 9 LYS H 1 10 LYS H . . 4.300 2.450 2.078 2.799 . 0 0 "[ . 1 . 2 . 3 .]" 1
203 1 9 LYS H 1 10 LYS QB . . 7.500 4.440 3.548 5.308 . 0 0 "[ . 1 . 2 . 3 .]" 1
204 1 9 LYS H 1 11 GLY H . . 5.000 4.390 3.646 4.965 . 0 0 "[ . 1 . 2 . 3 .]" 1
205 1 9 LYS HA 1 9 LYS QE . . 5.200 3.256 2.012 4.396 . 0 0 "[ . 1 . 2 . 3 .]" 1
206 1 9 LYS HA 1 10 LYS H . . 4.800 3.488 2.953 3.598 . 0 0 "[ . 1 . 2 . 3 .]" 1
207 1 9 LYS HA 1 11 GLY H . . 5.400 4.562 3.937 5.315 . 0 0 "[ . 1 . 2 . 3 .]" 1
208 1 9 LYS QB 1 9 LYS QE . . 4.400 2.515 2.023 3.946 . 0 0 "[ . 1 . 2 . 3 .]" 1
209 1 9 LYS QB 1 10 LYS H . . 3.700 2.894 2.363 3.716 0.016 28 0 "[ . 1 . 2 . 3 .]" 1
210 1 9 LYS QB 1 11 GLY H . . 6.500 5.107 4.715 5.943 . 0 0 "[ . 1 . 2 . 3 .]" 1
211 1 9 LYS QD 1 10 LYS H . . 5.800 4.962 4.147 5.244 . 0 0 "[ . 1 . 2 . 3 .]" 1
212 1 9 LYS QG 1 10 LYS QG . . 7.500 5.689 3.246 6.681 . 0 0 "[ . 1 . 2 . 3 .]" 1
213 1 10 LYS H 1 10 LYS HE2 . . 6.000 4.519 2.427 6.441 0.441 1 0 "[ . 1 . 2 . 3 .]" 1
214 1 10 LYS H 1 10 LYS QG . . 5.000 2.699 1.940 4.000 . 0 0 "[ . 1 . 2 . 3 .]" 1
215 1 10 LYS H 1 11 GLY H . . 3.600 2.824 2.265 3.239 . 0 0 "[ . 1 . 2 . 3 .]" 1
216 1 10 LYS H 1 66 HIS HD1 . . 5.700 4.940 4.001 5.718 0.018 1 0 "[ . 1 . 2 . 3 .]" 1
217 1 10 LYS HA 1 10 LYS HE2 . . 4.000 2.973 2.150 4.071 0.071 20 0 "[ . 1 . 2 . 3 .]" 1
218 1 10 LYS HA 1 10 LYS HE3 . . 3.700 3.193 2.069 4.084 0.384 9 0 "[ . 1 . 2 . 3 .]" 1
219 1 10 LYS HA 1 11 GLY H . . 4.900 3.562 3.487 3.658 . 0 0 "[ . 1 . 2 . 3 .]" 1
220 1 10 LYS QB 1 10 LYS HE3 . . 4.400 3.220 2.147 4.222 . 0 0 "[ . 1 . 2 . 3 .]" 1
221 1 10 LYS QB 1 11 GLY H . . 6.100 2.454 1.891 3.697 . 0 0 "[ . 1 . 2 . 3 .]" 1
222 1 10 LYS QB 1 66 HIS HB2 . . 7.200 4.713 3.481 6.813 . 0 0 "[ . 1 . 2 . 3 .]" 1
223 1 10 LYS QB 1 66 HIS HD1 . . 5.700 3.147 2.029 5.084 . 0 0 "[ . 1 . 2 . 3 .]" 1
224 1 10 LYS QB 1 66 HIS HE1 . . 5.600 3.644 3.052 4.952 . 0 0 "[ . 1 . 2 . 3 .]" 1
225 1 10 LYS HE3 1 10 LYS QG . . 3.600 2.838 2.325 3.588 . 0 0 "[ . 1 . 2 . 3 .]" 1
226 1 10 LYS QG 1 11 GLY H . . 5.300 3.328 2.292 4.032 . 0 0 "[ . 1 . 2 . 3 .]" 1
227 1 10 LYS QG 1 11 GLY QA . . 5.700 4.468 2.616 5.392 . 0 0 "[ . 1 . 2 . 3 .]" 1
228 1 10 LYS QG 1 12 ASN QD . . 6.300 6.343 5.754 6.482 0.182 22 0 "[ . 1 . 2 . 3 .]" 1
229 1 10 LYS QG 1 41 LYS QB . . 5.500 5.738 5.240 5.857 0.357 11 0 "[ . 1 . 2 . 3 .]" 1
230 1 10 LYS QG 1 66 HIS HA . . 5.800 5.479 4.601 5.997 0.197 7 0 "[ . 1 . 2 . 3 .]" 1
231 1 10 LYS QG 1 66 HIS HB2 . . 5.000 4.855 3.851 5.493 0.493 20 0 "[ . 1 . 2 . 3 .]" 1
232 1 10 LYS QG 1 66 HIS HB3 . . 4.600 4.154 3.086 4.783 0.183 22 0 "[ . 1 . 2 . 3 .]" 1
233 1 10 LYS QG 1 66 HIS HD1 . . 5.000 3.271 2.196 4.054 . 0 0 "[ . 1 . 2 . 3 .]" 1
234 1 10 LYS QG 1 66 HIS HE1 . . 3.900 3.009 2.640 3.805 . 0 0 "[ . 1 . 2 . 3 .]" 1
235 1 11 GLY H 1 12 ASN H . . 4.800 3.139 1.953 4.281 . 0 0 "[ . 1 . 2 . 3 .]" 1
236 1 11 GLY H 1 12 ASN HA . . 6.500 4.217 3.796 4.775 . 0 0 "[ . 1 . 2 . 3 .]" 1
237 1 11 GLY H 1 13 VAL H . . 5.800 5.330 4.401 5.854 0.054 12 0 "[ . 1 . 2 . 3 .]" 1
238 1 11 GLY H 1 13 VAL MG2 . . 7.500 4.530 3.883 4.836 . 0 0 "[ . 1 . 2 . 3 .]" 1
239 1 11 GLY H 1 66 HIS HA . . 6.500 4.971 4.061 6.030 . 0 0 "[ . 1 . 2 . 3 .]" 1
240 1 11 GLY H 1 66 HIS HB2 . . 6.500 5.785 4.676 6.534 0.034 20 0 "[ . 1 . 2 . 3 .]" 1
241 1 11 GLY H 1 66 HIS HD1 . . 4.100 3.199 2.584 3.692 . 0 0 "[ . 1 . 2 . 3 .]" 1
242 1 11 GLY H 1 66 HIS HE1 . . 5.100 4.790 4.174 5.200 0.100 30 0 "[ . 1 . 2 . 3 .]" 1
243 1 11 GLY H 1 67 ILE H . . 6.500 5.748 4.792 6.574 0.074 20 0 "[ . 1 . 2 . 3 .]" 1
244 1 11 GLY QA 1 12 ASN H . . 3.600 2.325 2.096 2.714 . 0 0 "[ . 1 . 2 . 3 .]" 1
245 1 11 GLY QA 1 12 ASN HB2 . . 6.500 4.271 3.774 4.671 . 0 0 "[ . 1 . 2 . 3 .]" 1
246 1 11 GLY QA 1 12 ASN HB3 . . 6.500 5.262 4.822 5.390 . 0 0 "[ . 1 . 2 . 3 .]" 1
247 1 11 GLY QA 1 66 HIS HA . . 6.100 3.969 2.690 4.880 . 0 0 "[ . 1 . 2 . 3 .]" 1
248 1 11 GLY QA 1 67 ILE H . . 6.200 3.815 2.987 4.679 . 0 0 "[ . 1 . 2 . 3 .]" 1
249 1 11 GLY QA 1 67 ILE HB . . 5.500 4.527 3.751 5.525 0.025 20 0 "[ . 1 . 2 . 3 .]" 1
250 1 11 GLY QA 1 67 ILE MG . . 7.500 5.123 4.526 6.031 . 0 0 "[ . 1 . 2 . 3 .]" 1
251 1 11 GLY QA 1 68 LYS H . . 5.900 4.494 3.423 5.307 . 0 0 "[ . 1 . 2 . 3 .]" 1
252 1 11 GLY QA 1 68 LYS QG . . 6.200 3.817 2.362 5.293 . 0 0 "[ . 1 . 2 . 3 .]" 1
253 1 12 ASN H 1 12 ASN HB2 . . 3.700 2.994 2.310 3.763 0.063 30 0 "[ . 1 . 2 . 3 .]" 1
254 1 12 ASN H 1 12 ASN HB3 . . 4.200 3.746 3.502 4.107 . 0 0 "[ . 1 . 2 . 3 .]" 1
255 1 12 ASN H 1 13 VAL H . . 5.700 4.351 3.402 4.665 . 0 0 "[ . 1 . 2 . 3 .]" 1
256 1 12 ASN H 1 13 VAL MG2 . . 7.500 4.934 4.282 5.300 . 0 0 "[ . 1 . 2 . 3 .]" 1
257 1 12 ASN H 1 67 ILE H . . 6.500 4.669 2.755 5.891 . 0 0 "[ . 1 . 2 . 3 .]" 1
258 1 12 ASN H 1 67 ILE HB . . 6.500 5.155 3.697 6.520 0.020 6 0 "[ . 1 . 2 . 3 .]" 1
259 1 12 ASN HA 1 13 VAL H . . 3.700 2.242 2.070 2.676 . 0 0 "[ . 1 . 2 . 3 .]" 1
260 1 12 ASN HA 1 13 VAL HA . . 5.300 4.511 4.376 4.679 . 0 0 "[ . 1 . 2 . 3 .]" 1
261 1 12 ASN HA 1 13 VAL MG1 . . 7.500 5.491 5.294 5.679 . 0 0 "[ . 1 . 2 . 3 .]" 1
262 1 12 ASN HA 1 13 VAL MG2 . . 7.500 3.980 3.625 4.356 . 0 0 "[ . 1 . 2 . 3 .]" 1
263 1 12 ASN HB2 1 13 VAL H . . 4.200 4.062 3.030 4.365 0.165 6 0 "[ . 1 . 2 . 3 .]" 1
264 1 12 ASN HB3 1 13 VAL H . . 4.200 3.260 1.996 3.981 . 0 0 "[ . 1 . 2 . 3 .]" 1
265 1 12 ASN QD 1 13 VAL H . . 4.700 4.275 3.951 4.766 0.066 1 0 "[ . 1 . 2 . 3 .]" 1
266 1 13 VAL H 1 13 VAL HB . . 4.300 2.419 2.136 3.092 . 0 0 "[ . 1 . 2 . 3 .]" 1
267 1 13 VAL H 1 14 THR H . . 4.900 4.215 3.619 4.478 . 0 0 "[ . 1 . 2 . 3 .]" 1
268 1 13 VAL H 1 66 HIS HD1 . . 6.200 4.341 3.838 4.927 . 0 0 "[ . 1 . 2 . 3 .]" 1
269 1 13 VAL HA 1 14 THR H . . 3.300 2.211 2.107 2.340 . 0 0 "[ . 1 . 2 . 3 .]" 1
270 1 13 VAL HA 1 14 THR HB . . 5.100 4.720 4.516 5.045 . 0 0 "[ . 1 . 2 . 3 .]" 1
271 1 13 VAL HA 1 67 ILE H . . 6.500 3.808 2.862 5.334 . 0 0 "[ . 1 . 2 . 3 .]" 1
272 1 13 VAL HA 1 67 ILE QG . . 6.900 4.230 3.213 5.851 . 0 0 "[ . 1 . 2 . 3 .]" 1
273 1 13 VAL HB 1 14 THR H . . 5.500 4.515 4.403 4.641 . 0 0 "[ . 1 . 2 . 3 .]" 1
274 1 13 VAL MG1 1 14 THR H . . 5.600 3.216 2.745 3.682 . 0 0 "[ . 1 . 2 . 3 .]" 1
275 1 13 VAL MG1 1 65 CYS H . . 7.500 5.373 4.615 6.120 . 0 0 "[ . 1 . 2 . 3 .]" 1
276 1 13 VAL MG1 1 65 CYS HA . . 7.500 3.756 3.118 4.716 . 0 0 "[ . 1 . 2 . 3 .]" 1
277 1 13 VAL MG1 1 66 HIS H . . 7.500 4.763 3.883 5.619 . 0 0 "[ . 1 . 2 . 3 .]" 1
278 1 13 VAL MG1 1 66 HIS HA . . 7.500 4.438 3.629 5.226 . 0 0 "[ . 1 . 2 . 3 .]" 1
279 1 13 VAL MG2 1 14 THR H . . 7.000 4.089 3.694 4.370 . 0 0 "[ . 1 . 2 . 3 .]" 1
280 1 13 VAL MG2 1 65 CYS H . . 7.500 4.958 4.336 5.923 . 0 0 "[ . 1 . 2 . 3 .]" 1
281 1 13 VAL MG2 1 65 CYS HB2 . . 6.400 3.101 2.396 4.089 . 0 0 "[ . 1 . 2 . 3 .]" 1
282 1 13 VAL MG2 1 66 HIS H . . 7.500 3.638 2.964 5.078 . 0 0 "[ . 1 . 2 . 3 .]" 1
283 1 13 VAL MG2 1 66 HIS HA . . 5.500 2.867 2.185 3.986 . 0 0 "[ . 1 . 2 . 3 .]" 1
284 1 13 VAL MG2 1 66 HIS HD1 . . 5.400 2.260 2.006 2.846 . 0 0 "[ . 1 . 2 . 3 .]" 1
285 1 13 VAL MG2 1 66 HIS HE1 . . 5.300 2.606 2.200 2.929 . 0 0 "[ . 1 . 2 . 3 .]" 1
286 1 13 VAL MG2 1 67 ILE H . . 7.500 4.498 3.756 5.668 . 0 0 "[ . 1 . 2 . 3 .]" 1
287 1 14 THR H 1 14 THR HB . . 3.600 2.602 2.422 2.999 . 0 0 "[ . 1 . 2 . 3 .]" 1
288 1 14 THR H 1 15 PHE CZ . . 8.500 8.348 7.714 8.654 0.154 23 0 "[ . 1 . 2 . 3 .]" 1
289 1 14 THR H 1 15 PHE H . . 4.700 4.493 3.675 4.657 . 0 0 "[ . 1 . 2 . 3 .]" 1
290 1 14 THR H 1 66 HIS HA . . 6.500 4.325 3.692 5.530 . 0 0 "[ . 1 . 2 . 3 .]" 1
291 1 14 THR H 1 67 ILE H . . 6.500 4.212 3.429 5.465 . 0 0 "[ . 1 . 2 . 3 .]" 1
292 1 14 THR H 1 67 ILE MD . . 7.500 3.585 2.192 5.156 . 0 0 "[ . 1 . 2 . 3 .]" 1
293 1 14 THR H 1 67 ILE MG . . 7.500 5.805 5.208 6.286 . 0 0 "[ . 1 . 2 . 3 .]" 1
294 1 14 THR HA 1 15 PHE CG . . 8.500 4.994 4.707 5.505 . 0 0 "[ . 1 . 2 . 3 .]" 1
295 1 14 THR HA 1 15 PHE H . . 3.300 2.258 2.184 2.595 . 0 0 "[ . 1 . 2 . 3 .]" 1
296 1 14 THR HB 1 15 PHE H . . 4.800 4.266 3.895 4.692 . 0 0 "[ . 1 . 2 . 3 .]" 1
297 1 14 THR HB 1 67 ILE H . . 6.500 5.683 4.361 6.540 0.040 12 0 "[ . 1 . 2 . 3 .]" 1
298 1 14 THR MG 1 15 PHE H . . 5.100 3.299 2.442 4.257 . 0 0 "[ . 1 . 2 . 3 .]" 1
299 1 15 PHE CG 1 16 ASP H . . 7.600 4.688 4.202 4.917 . 0 0 "[ . 1 . 2 . 3 .]" 1
300 1 15 PHE CZ 1 15 PHE H . . 7.500 5.028 4.708 5.710 . 0 0 "[ . 1 . 2 . 3 .]" 1
301 1 15 PHE CZ 1 37 ILE H . . 8.200 7.229 6.845 7.461 . 0 0 "[ . 1 . 2 . 3 .]" 1
302 1 15 PHE CZ 1 37 ILE HB . . 8.100 6.996 6.142 8.497 0.397 27 0 "[ . 1 . 2 . 3 .]" 1
303 1 15 PHE CZ 1 37 ILE QG . . 8.200 6.763 6.158 7.306 . 0 0 "[ . 1 . 2 . 3 .]" 1
304 1 15 PHE CZ 1 38 ALA HA . . 8.200 7.005 5.816 7.959 . 0 0 "[ . 1 . 2 . 3 .]" 1
305 1 15 PHE CZ 1 39 ILE HB . . 6.500 5.184 3.513 5.846 . 0 0 "[ . 1 . 2 . 3 .]" 1
306 1 15 PHE CZ 1 39 ILE MD . . 9.500 6.772 4.741 7.555 . 0 0 "[ . 1 . 2 . 3 .]" 1
307 1 15 PHE CZ 1 39 ILE QG . . 6.800 5.445 3.812 6.105 . 0 0 "[ . 1 . 2 . 3 .]" 1
308 1 15 PHE CZ 1 39 ILE MG . . 9.500 5.738 3.817 6.402 . 0 0 "[ . 1 . 2 . 3 .]" 1
309 1 15 PHE H 1 16 ASP H . . 5.200 4.086 2.113 4.570 . 0 0 "[ . 1 . 2 . 3 .]" 1
310 1 15 PHE QB 1 16 ASP H . . 5.100 3.369 2.984 4.028 . 0 0 "[ . 1 . 2 . 3 .]" 1
311 1 15 PHE HZ 1 37 ILE H . . 6.400 6.495 6.443 6.565 0.165 32 0 "[ . 1 . 2 . 3 .]" 1
312 1 15 PHE HZ 1 39 ILE MG . . 7.500 5.869 3.733 6.288 . 0 0 "[ . 1 . 2 . 3 .]" 1
313 1 16 ASP H 1 17 HIS H . . 5.700 4.263 3.668 4.625 . 0 0 "[ . 1 . 2 . 3 .]" 1
314 1 16 ASP HB2 1 17 HIS H . . 5.700 4.171 2.342 4.730 . 0 0 "[ . 1 . 2 . 3 .]" 1
315 1 16 ASP HB2 1 19 ALA MB . . 5.600 2.952 2.103 3.665 . 0 0 "[ . 1 . 2 . 3 .]" 1
316 1 16 ASP HB3 1 17 HIS H . . 5.200 3.689 2.036 4.471 . 0 0 "[ . 1 . 2 . 3 .]" 1
317 1 16 ASP HB3 1 19 ALA H . . 5.900 3.515 2.148 4.428 . 0 0 "[ . 1 . 2 . 3 .]" 1
318 1 16 ASP HB3 1 19 ALA MB . . 4.900 2.120 1.947 2.655 . 0 0 "[ . 1 . 2 . 3 .]" 1
319 1 16 ASP HB3 1 20 HIS H . . 5.800 3.428 2.295 4.158 . 0 0 "[ . 1 . 2 . 3 .]" 1
320 1 17 HIS H 1 17 HIS HB2 . . 3.700 2.591 2.044 3.786 0.086 5 0 "[ . 1 . 2 . 3 .]" 1
321 1 17 HIS H 1 17 HIS HB3 . . 3.800 2.755 2.307 3.505 . 0 0 "[ . 1 . 2 . 3 .]" 1
322 1 17 HIS H 1 18 LYS H . . 4.600 2.629 1.960 3.337 . 0 0 "[ . 1 . 2 . 3 .]" 1
323 1 17 HIS H 1 18 LYS HA . . 6.500 5.136 4.500 5.788 . 0 0 "[ . 1 . 2 . 3 .]" 1
324 1 17 HIS H 1 19 ALA H . . 5.900 3.698 2.634 4.715 . 0 0 "[ . 1 . 2 . 3 .]" 1
325 1 17 HIS H 1 19 ALA MB . . 6.100 4.099 2.629 4.925 . 0 0 "[ . 1 . 2 . 3 .]" 1
326 1 17 HIS H 1 20 HIS H . . 6.500 4.265 2.881 4.891 . 0 0 "[ . 1 . 2 . 3 .]" 1
327 1 17 HIS HA 1 18 LYS H . . 5.700 3.553 3.234 3.600 . 0 0 "[ . 1 . 2 . 3 .]" 1
328 1 17 HIS HB2 1 18 LYS H . . 4.500 3.437 2.965 4.490 . 0 0 "[ . 1 . 2 . 3 .]" 1
329 1 17 HIS HB3 1 18 LYS H . . 5.300 2.154 1.981 3.800 . 0 0 "[ . 1 . 2 . 3 .]" 1
330 1 18 LYS H 1 18 LYS QB . . 3.500 2.138 1.953 2.716 . 0 0 "[ . 1 . 2 . 3 .]" 1
331 1 18 LYS H 1 18 LYS QD . . 5.100 3.782 2.476 4.484 . 0 0 "[ . 1 . 2 . 3 .]" 1
332 1 18 LYS H 1 18 LYS QG . . 4.800 3.874 3.689 3.990 . 0 0 "[ . 1 . 2 . 3 .]" 1
333 1 18 LYS H 1 19 ALA H . . 3.900 2.807 1.998 3.004 . 0 0 "[ . 1 . 2 . 3 .]" 1
334 1 18 LYS H 1 19 ALA MB . . 5.500 4.335 3.486 4.581 . 0 0 "[ . 1 . 2 . 3 .]" 1
335 1 18 LYS H 1 21 ALA MB . . 5.200 4.349 4.171 4.393 . 0 0 "[ . 1 . 2 . 3 .]" 1
336 1 18 LYS HA 1 18 LYS QD . . 3.500 3.878 3.652 3.989 0.489 27 0 "[ . 1 . 2 . 3 .]" 1
337 1 18 LYS HA 1 18 LYS QG . . 3.000 2.710 2.224 3.093 0.093 35 0 "[ . 1 . 2 . 3 .]" 1
338 1 18 LYS HA 1 19 ALA H . . 4.500 3.580 3.497 3.652 . 0 0 "[ . 1 . 2 . 3 .]" 1
339 1 18 LYS HA 1 20 HIS H . . 6.200 4.703 4.255 4.935 . 0 0 "[ . 1 . 2 . 3 .]" 1
340 1 18 LYS HA 1 21 ALA MB . . 3.600 2.299 2.113 2.609 . 0 0 "[ . 1 . 2 . 3 .]" 1
341 1 18 LYS HA 1 22 GLU H . . 5.000 3.965 3.792 4.192 . 0 0 "[ . 1 . 2 . 3 .]" 1
342 1 18 LYS QB 1 18 LYS QD . . 2.900 2.123 2.020 2.249 . 0 0 "[ . 1 . 2 . 3 .]" 1
343 1 18 LYS QB 1 19 ALA H . . 3.800 2.690 1.965 3.455 . 0 0 "[ . 1 . 2 . 3 .]" 1
344 1 18 LYS QD 1 19 ALA H . . 4.000 3.330 1.933 4.393 0.393 19 0 "[ . 1 . 2 . 3 .]" 1
345 1 18 LYS QG 1 19 ALA H . . 4.000 3.100 2.916 3.643 . 0 0 "[ . 1 . 2 . 3 .]" 1
346 1 18 LYS QG 1 19 ALA HA . . 4.600 3.491 3.119 4.368 . 0 0 "[ . 1 . 2 . 3 .]" 1
347 1 19 ALA H 1 19 ALA MB . . 3.500 2.230 2.112 2.336 . 0 0 "[ . 1 . 2 . 3 .]" 1
348 1 19 ALA H 1 20 HIS H . . 4.000 3.056 2.691 3.331 . 0 0 "[ . 1 . 2 . 3 .]" 1
349 1 19 ALA H 1 20 HIS HA . . 6.500 5.611 5.363 5.779 . 0 0 "[ . 1 . 2 . 3 .]" 1
350 1 19 ALA H 1 20 HIS HD1 . . 5.400 4.791 4.149 5.176 . 0 0 "[ . 1 . 2 . 3 .]" 1
351 1 19 ALA H 1 21 ALA H . . 4.900 3.996 3.817 4.139 . 0 0 "[ . 1 . 2 . 3 .]" 1
352 1 19 ALA HA 1 20 HIS H . . 4.400 3.628 3.562 3.692 . 0 0 "[ . 1 . 2 . 3 .]" 1
353 1 19 ALA HA 1 20 HIS HA . . 5.900 4.812 4.688 4.899 . 0 0 "[ . 1 . 2 . 3 .]" 1
354 1 19 ALA HA 1 21 ALA H . . 5.300 4.244 3.828 4.432 . 0 0 "[ . 1 . 2 . 3 .]" 1
355 1 19 ALA HA 1 22 GLU H . . 4.400 3.565 3.377 3.786 . 0 0 "[ . 1 . 2 . 3 .]" 1
356 1 19 ALA HA 1 22 GLU QB . . 4.200 4.302 4.016 4.535 0.335 7 0 "[ . 1 . 2 . 3 .]" 1
357 1 19 ALA HA 1 22 GLU HG2 . . 3.700 2.320 2.129 3.305 . 0 0 "[ . 1 . 2 . 3 .]" 1
358 1 19 ALA HA 1 22 GLU QG . . 5.100 2.219 2.097 2.394 . 0 0 "[ . 1 . 2 . 3 .]" 1
359 1 19 ALA HA 1 22 GLU HG3 . . 3.900 3.175 2.305 3.665 . 0 0 "[ . 1 . 2 . 3 .]" 1
360 1 19 ALA HA 1 23 LYS H . . 5.700 3.768 3.439 4.073 . 0 0 "[ . 1 . 2 . 3 .]" 1
361 1 19 ALA MB 1 20 HIS H . . 3.700 2.199 2.065 2.412 . 0 0 "[ . 1 . 2 . 3 .]" 1
362 1 19 ALA MB 1 20 HIS HD1 . . 5.900 2.816 2.409 3.417 . 0 0 "[ . 1 . 2 . 3 .]" 1
363 1 19 ALA MB 1 21 ALA H . . 4.800 4.115 4.073 4.153 . 0 0 "[ . 1 . 2 . 3 .]" 1
364 1 19 ALA MB 1 22 GLU H . . 5.800 4.640 4.519 4.738 . 0 0 "[ . 1 . 2 . 3 .]" 1
365 1 20 HIS H 1 20 HIS HD1 . . 3.700 2.485 2.234 2.919 . 0 0 "[ . 1 . 2 . 3 .]" 1
366 1 20 HIS H 1 21 ALA H . . 3.600 2.584 2.543 2.670 . 0 0 "[ . 1 . 2 . 3 .]" 1
367 1 20 HIS H 1 21 ALA HA . . 6.500 5.245 5.199 5.308 . 0 0 "[ . 1 . 2 . 3 .]" 1
368 1 20 HIS H 1 21 ALA MB . . 5.200 4.347 4.305 4.368 . 0 0 "[ . 1 . 2 . 3 .]" 1
369 1 20 HIS H 1 22 GLU H . . 5.000 4.446 4.276 4.539 . 0 0 "[ . 1 . 2 . 3 .]" 1
370 1 20 HIS HA 1 21 ALA H . . 5.000 3.527 3.444 3.552 . 0 0 "[ . 1 . 2 . 3 .]" 1
371 1 20 HIS HA 1 23 LYS H . . 4.900 3.821 3.435 4.253 . 0 0 "[ . 1 . 2 . 3 .]" 1
372 1 20 HIS HA 1 23 LYS HB2 . . 5.100 2.731 2.287 3.200 . 0 0 "[ . 1 . 2 . 3 .]" 1
373 1 20 HIS HA 1 23 LYS HB3 . . 4.100 4.308 3.794 4.770 0.670 15 8 "[* *. -1* + 2 **. 3 *]" 1
374 1 20 HIS HA 1 23 LYS QG . . 4.400 3.610 3.154 4.748 0.348 10 0 "[ . 1 . 2 . 3 .]" 1
375 1 20 HIS HA 1 24 LEU H . . 5.500 3.567 3.101 4.206 . 0 0 "[ . 1 . 2 . 3 .]" 1
376 1 20 HIS HA 1 24 LEU MD1 . . 6.500 3.358 2.184 5.393 . 0 0 "[ . 1 . 2 . 3 .]" 1
377 1 20 HIS QB 1 21 ALA H . . 5.600 2.800 2.498 3.194 . 0 0 "[ . 1 . 2 . 3 .]" 1
378 1 20 HIS QB 1 22 GLU H . . 7.100 5.017 4.860 5.249 . 0 0 "[ . 1 . 2 . 3 .]" 1
379 1 20 HIS HB3 1 21 ALA H . . 3.800 3.671 3.352 4.014 0.214 24 0 "[ . 1 . 2 . 3 .]" 1
380 1 20 HIS HD1 1 21 ALA H . . 5.100 4.772 4.606 4.999 . 0 0 "[ . 1 . 2 . 3 .]" 1
381 1 20 HIS HD1 1 21 ALA MB . . 7.500 6.166 5.914 6.322 . 0 0 "[ . 1 . 2 . 3 .]" 1
382 1 21 ALA H 1 21 ALA MB . . 3.500 2.298 2.264 2.363 . 0 0 "[ . 1 . 2 . 3 .]" 1
383 1 21 ALA H 1 22 GLU H . . 3.900 2.773 2.256 2.893 . 0 0 "[ . 1 . 2 . 3 .]" 1
384 1 21 ALA H 1 22 GLU HG2 . . 4.300 4.267 3.619 4.747 0.447 15 0 "[ . 1 . 2 . 3 .]" 1
385 1 21 ALA H 1 22 GLU QG . . 5.900 4.090 3.559 4.346 . 0 0 "[ . 1 . 2 . 3 .]" 1
386 1 21 ALA H 1 23 LYS H . . 5.200 4.224 3.792 4.353 . 0 0 "[ . 1 . 2 . 3 .]" 1
387 1 21 ALA H 1 24 LEU H . . 6.200 4.697 4.500 4.955 . 0 0 "[ . 1 . 2 . 3 .]" 1
388 1 21 ALA H 1 25 GLY H . . 5.500 5.115 4.701 5.405 . 0 0 "[ . 1 . 2 . 3 .]" 1
389 1 21 ALA HA 1 23 LYS H . . 6.500 4.814 4.629 4.966 . 0 0 "[ . 1 . 2 . 3 .]" 1
390 1 21 ALA HA 1 24 LEU H . . 4.400 3.946 3.567 4.355 . 0 0 "[ . 1 . 2 . 3 .]" 1
391 1 21 ALA HA 1 24 LEU MD1 . . 7.500 4.845 3.992 6.390 . 0 0 "[ . 1 . 2 . 3 .]" 1
392 1 21 ALA HA 1 25 GLY H . . 3.900 2.930 2.550 3.528 . 0 0 "[ . 1 . 2 . 3 .]" 1
393 1 21 ALA HA 1 26 CYS H . . 5.500 4.299 2.397 5.018 . 0 0 "[ . 1 . 2 . 3 .]" 1
394 1 21 ALA MB 1 22 GLU H . . 3.900 2.490 2.349 2.799 . 0 0 "[ . 1 . 2 . 3 .]" 1
395 1 21 ALA MB 1 23 LYS H . . 5.900 4.590 4.481 4.733 . 0 0 "[ . 1 . 2 . 3 .]" 1
396 1 21 ALA MB 1 24 LEU H . . 6.900 4.902 4.645 5.170 . 0 0 "[ . 1 . 2 . 3 .]" 1
397 1 21 ALA MB 1 25 GLY H . . 5.300 4.148 3.880 4.446 . 0 0 "[ . 1 . 2 . 3 .]" 1
398 1 21 ALA MB 1 25 GLY HA3 . . 5.400 5.714 5.348 6.091 0.691 20 1 "[ . 1 . + . 3 .]" 1
399 1 21 ALA MB 1 26 CYS H . . 6.400 5.077 3.630 5.342 . 0 0 "[ . 1 . 2 . 3 .]" 1
400 1 21 ALA MB 1 26 CYS HA . . 7.500 3.651 3.387 4.144 . 0 0 "[ . 1 . 2 . 3 .]" 1
401 1 22 GLU H 1 22 GLU QB . . 3.900 2.692 2.471 3.052 . 0 0 "[ . 1 . 2 . 3 .]" 1
402 1 22 GLU H 1 22 GLU HG2 . . 3.600 2.155 1.996 3.008 . 0 0 "[ . 1 . 2 . 3 .]" 1
403 1 22 GLU H 1 22 GLU QG . . 4.600 2.089 1.886 2.261 . 0 0 "[ . 1 . 2 . 3 .]" 1
404 1 22 GLU H 1 22 GLU HG3 . . 3.600 3.246 2.019 3.617 0.017 20 0 "[ . 1 . 2 . 3 .]" 1
405 1 22 GLU H 1 23 LYS H . . 4.000 2.587 2.404 2.699 . 0 0 "[ . 1 . 2 . 3 .]" 1
406 1 22 GLU H 1 23 LYS HA . . 6.500 5.236 5.098 5.328 . 0 0 "[ . 1 . 2 . 3 .]" 1
407 1 22 GLU H 1 24 LEU H . . 5.200 4.152 3.843 4.456 . 0 0 "[ . 1 . 2 . 3 .]" 1
408 1 22 GLU H 1 25 GLY H . . 4.400 4.579 4.483 4.645 0.245 15 0 "[ . 1 . 2 . 3 .]" 1
409 1 22 GLU HA 1 22 GLU HG2 . . 4.200 3.746 3.464 4.130 . 0 0 "[ . 1 . 2 . 3 .]" 1
410 1 22 GLU HA 1 22 GLU HG3 . . 3.700 3.851 3.635 4.022 0.322 7 0 "[ . 1 . 2 . 3 .]" 1
411 1 22 GLU HA 1 23 LYS H . . 4.800 3.580 3.556 3.611 . 0 0 "[ . 1 . 2 . 3 .]" 1
412 1 22 GLU QB 1 23 LYS H . . 5.100 3.467 3.012 3.596 . 0 0 "[ . 1 . 2 . 3 .]" 1
413 1 22 GLU QB 1 23 LYS QG . . 3.700 4.292 4.136 4.374 0.674 30 31 "[******** ******* **2*********+ ***-]" 1
414 1 22 GLU HG2 1 23 LYS H . . 3.600 2.728 2.139 3.682 0.082 15 0 "[ . 1 . 2 . 3 .]" 1
415 1 22 GLU HG3 1 23 LYS H . . 3.300 2.540 2.031 3.133 . 0 0 "[ . 1 . 2 . 3 .]" 1
416 1 23 LYS H 1 23 LYS HB2 . . 3.400 2.430 2.328 2.579 . 0 0 "[ . 1 . 2 . 3 .]" 1
417 1 23 LYS H 1 23 LYS HB3 . . 3.600 3.560 3.491 3.624 0.024 1 0 "[ . 1 . 2 . 3 .]" 1
418 1 23 LYS H 1 23 LYS QD . . 3.700 3.483 2.165 3.709 0.009 12 0 "[ . 1 . 2 . 3 .]" 1
419 1 23 LYS H 1 23 LYS QE . . 7.300 4.634 4.078 5.175 . 0 0 "[ . 1 . 2 . 3 .]" 1
420 1 23 LYS H 1 23 LYS QG . . 4.100 2.220 2.000 3.467 . 0 0 "[ . 1 . 2 . 3 .]" 1
421 1 23 LYS H 1 24 LEU H . . 3.800 2.792 2.610 2.984 . 0 0 "[ . 1 . 2 . 3 .]" 1
422 1 23 LYS H 1 24 LEU HA . . 5.500 5.402 5.257 5.509 0.009 15 0 "[ . 1 . 2 . 3 .]" 1
423 1 23 LYS H 1 24 LEU QB . . 7.500 4.966 4.696 5.165 . 0 0 "[ . 1 . 2 . 3 .]" 1
424 1 23 LYS H 1 24 LEU MD1 . . 7.500 5.303 3.549 6.195 . 0 0 "[ . 1 . 2 . 3 .]" 1
425 1 23 LYS H 1 25 GLY H . . 5.200 4.457 4.140 4.696 . 0 0 "[ . 1 . 2 . 3 .]" 1
426 1 23 LYS HA 1 23 LYS QD . . 3.500 2.288 2.055 3.025 . 0 0 "[ . 1 . 2 . 3 .]" 1
427 1 23 LYS HA 1 23 LYS QG . . 3.300 2.823 2.186 3.180 . 0 0 "[ . 1 . 2 . 3 .]" 1
428 1 23 LYS HA 1 24 LEU H . . 4.200 3.604 3.542 3.667 . 0 0 "[ . 1 . 2 . 3 .]" 1
429 1 23 LYS HB2 1 24 LEU H . . 3.700 2.522 2.293 2.894 . 0 0 "[ . 1 . 2 . 3 .]" 1
430 1 23 LYS HB3 1 23 LYS QD . . 2.900 2.497 2.161 3.311 0.411 10 0 "[ . 1 . 2 . 3 .]" 1
431 1 23 LYS QD 1 24 LEU H . . 4.700 4.901 4.331 5.028 0.328 3 0 "[ . 1 . 2 . 3 .]" 1
432 1 23 LYS QG 1 24 LEU H . . 4.400 4.072 3.922 4.616 0.216 10 0 "[ . 1 . 2 . 3 .]" 1
433 1 24 LEU H 1 24 LEU MD2 . . 5.100 3.107 2.042 3.927 . 0 0 "[ . 1 . 2 . 3 .]" 1
434 1 24 LEU H 1 24 LEU HG . . 3.700 2.762 2.105 3.834 0.134 30 0 "[ . 1 . 2 . 3 .]" 1
435 1 24 LEU H 1 25 GLY H . . 3.500 2.506 2.346 2.745 . 0 0 "[ . 1 . 2 . 3 .]" 1
436 1 24 LEU H 1 25 GLY HA3 . . 5.000 5.169 5.031 5.375 0.375 4 0 "[ . 1 . 2 . 3 .]" 1
437 1 24 LEU H 1 26 CYS H . . 6.500 5.502 4.046 6.531 0.031 25 0 "[ . 1 . 2 . 3 .]" 1
438 1 24 LEU HA 1 24 LEU MD2 . . 4.500 2.525 2.201 3.910 . 0 0 "[ . 1 . 2 . 3 .]" 1
439 1 24 LEU HA 1 24 LEU HG . . 4.000 3.304 2.626 3.833 . 0 0 "[ . 1 . 2 . 3 .]" 1
440 1 24 LEU HA 1 25 GLY H . . 4.400 3.650 3.608 3.680 . 0 0 "[ . 1 . 2 . 3 .]" 1
441 1 24 LEU HA 1 28 ALA MB . . 5.200 4.190 3.726 4.352 . 0 0 "[ . 1 . 2 . 3 .]" 1
442 1 24 LEU QB 1 25 GLY H . . 5.500 2.431 2.149 2.656 . 0 0 "[ . 1 . 2 . 3 .]" 1
443 1 24 LEU QB 1 25 GLY HA3 . . 6.600 4.013 3.635 4.301 . 0 0 "[ . 1 . 2 . 3 .]" 1
444 1 24 LEU MD1 1 25 GLY H . . 7.500 4.350 3.998 4.821 . 0 0 "[ . 1 . 2 . 3 .]" 1
445 1 24 LEU MD1 1 28 ALA MB . . 5.800 2.473 2.026 4.012 . 0 0 "[ . 1 . 2 . 3 .]" 1
446 1 24 LEU MD1 1 29 CYS H . . 7.400 5.441 4.639 7.124 . 0 0 "[ . 1 . 2 . 3 .]" 1
447 1 25 GLY H 1 26 CYS H . . 5.400 3.269 2.084 4.190 . 0 0 "[ . 1 . 2 . 3 .]" 1
448 1 25 GLY H 1 26 CYS HA . . 5.700 4.281 4.107 4.620 . 0 0 "[ . 1 . 2 . 3 .]" 1
449 1 25 GLY H 1 27 ASP H . . 5.100 5.208 4.730 5.313 0.213 13 0 "[ . 1 . 2 . 3 .]" 1
450 1 25 GLY HA2 1 26 CYS H . . 5.400 3.419 2.592 3.540 . 0 0 "[ . 1 . 2 . 3 .]" 1
451 1 25 GLY HA2 1 27 ASP H . . 4.900 4.786 4.106 4.913 0.013 14 0 "[ . 1 . 2 . 3 .]" 1
452 1 25 GLY HA2 1 28 ALA H . . 5.800 5.724 4.877 5.893 0.093 3 0 "[ . 1 . 2 . 3 .]" 1
453 1 25 GLY HA3 1 26 CYS H . . 3.400 2.424 2.164 3.558 0.158 30 0 "[ . 1 . 2 . 3 .]" 1
454 1 25 GLY HA3 1 27 ASP H . . 4.900 3.552 3.170 3.932 . 0 0 "[ . 1 . 2 . 3 .]" 1
455 1 25 GLY HA3 1 28 ALA H . . 5.200 4.303 3.354 5.185 . 0 0 "[ . 1 . 2 . 3 .]" 1
456 1 26 CYS H 1 27 ASP H . . 3.600 2.071 1.885 3.453 . 0 0 "[ . 1 . 2 . 3 .]" 1
457 1 26 CYS H 1 28 ALA H . . 5.500 2.629 2.290 4.308 . 0 0 "[ . 1 . 2 . 3 .]" 1
458 1 26 CYS H 1 28 ALA MB . . 4.800 3.253 2.921 4.091 . 0 0 "[ . 1 . 2 . 3 .]" 1
459 1 26 CYS HA 1 27 ASP H . . 4.500 3.415 3.363 3.544 . 0 0 "[ . 1 . 2 . 3 .]" 1
460 1 26 CYS HA 1 28 ALA H . . 5.100 4.119 3.987 4.478 . 0 0 "[ . 1 . 2 . 3 .]" 1
461 1 26 CYS HA 1 28 ALA MB . . 6.100 3.722 3.300 4.178 . 0 0 "[ . 1 . 2 . 3 .]" 1
462 1 26 CYS HA 1 29 CYS H . . 5.900 3.943 3.838 4.137 . 0 0 "[ . 1 . 2 . 3 .]" 1
463 1 26 CYS HA 1 29 CYS HB3 . . 6.500 6.502 5.938 6.899 0.399 33 0 "[ . 1 . 2 . 3 .]" 1
464 1 26 CYS HA 1 30 HIS H . . 6.500 4.129 3.977 5.207 . 0 0 "[ . 1 . 2 . 3 .]" 1
465 1 26 CYS HB3 1 27 ASP H . . 5.300 2.590 2.320 3.881 . 0 0 "[ . 1 . 2 . 3 .]" 1
466 1 27 ASP H 1 27 ASP QB . . 3.500 2.426 2.288 2.717 . 0 0 "[ . 1 . 2 . 3 .]" 1
467 1 27 ASP H 1 28 ALA H . . 3.600 2.657 2.488 2.761 . 0 0 "[ . 1 . 2 . 3 .]" 1
468 1 27 ASP H 1 28 ALA HA . . 5.200 5.246 5.143 5.294 0.094 27 0 "[ . 1 . 2 . 3 .]" 1
469 1 27 ASP H 1 28 ALA MB . . 4.900 4.076 3.650 4.132 . 0 0 "[ . 1 . 2 . 3 .]" 1
470 1 27 ASP H 1 29 CYS H . . 5.600 4.401 4.291 4.625 . 0 0 "[ . 1 . 2 . 3 .]" 1
471 1 27 ASP HA 1 28 ALA H . . 4.800 3.481 3.399 3.505 . 0 0 "[ . 1 . 2 . 3 .]" 1
472 1 27 ASP HA 1 29 CYS H . . 5.200 4.085 3.763 4.282 . 0 0 "[ . 1 . 2 . 3 .]" 1
473 1 27 ASP HA 1 30 HIS H . . 4.500 3.674 3.190 3.904 . 0 0 "[ . 1 . 2 . 3 .]" 1
474 1 27 ASP HA 1 30 HIS HB3 . . 5.600 5.523 4.608 5.993 0.393 26 0 "[ . 1 . 2 . 3 .]" 1
475 1 27 ASP HA 1 31 GLU HA . . 3.500 2.971 2.261 3.523 0.023 21 0 "[ . 1 . 2 . 3 .]" 1
476 1 27 ASP QB 1 28 ALA H . . 4.700 2.974 2.322 3.199 . 0 0 "[ . 1 . 2 . 3 .]" 1
477 1 27 ASP QB 1 29 CYS H . . 6.500 4.881 4.572 5.053 . 0 0 "[ . 1 . 2 . 3 .]" 1
478 1 27 ASP QB 1 31 GLU QG . . 3.900 4.432 3.793 4.527 0.627 32 28 "[***** -**** ****** * ******* **+ *.]" 1
479 1 28 ALA H 1 28 ALA MB . . 3.500 2.173 2.080 2.224 . 0 0 "[ . 1 . 2 . 3 .]" 1
480 1 28 ALA H 1 29 CYS H . . 4.100 3.076 2.923 3.313 . 0 0 "[ . 1 . 2 . 3 .]" 1
481 1 28 ALA H 1 30 HIS H . . 4.300 4.326 4.194 4.375 0.075 7 0 "[ . 1 . 2 . 3 .]" 1
482 1 28 ALA HA 1 29 CYS H . . 4.900 3.552 3.495 3.602 . 0 0 "[ . 1 . 2 . 3 .]" 1
483 1 28 ALA HA 1 30 HIS H . . 5.900 5.215 4.614 5.366 . 0 0 "[ . 1 . 2 . 3 .]" 1
484 1 28 ALA MB 1 29 CYS H . . 4.400 2.498 2.055 2.697 . 0 0 "[ . 1 . 2 . 3 .]" 1
485 1 28 ALA MB 1 29 CYS HA . . 6.500 4.143 3.975 4.275 . 0 0 "[ . 1 . 2 . 3 .]" 1
486 1 28 ALA MB 1 30 HIS H . . 5.600 4.131 3.655 4.359 . 0 0 "[ . 1 . 2 . 3 .]" 1
487 1 29 CYS H 1 29 CYS HB3 . . 4.300 3.809 3.741 3.850 . 0 0 "[ . 1 . 2 . 3 .]" 1
488 1 29 CYS H 1 30 HIS H . . 3.800 1.972 1.927 2.109 . 0 0 "[ . 1 . 2 . 3 .]" 1
489 1 29 CYS H 1 30 HIS HA . . 6.300 4.740 4.699 4.797 . 0 0 "[ . 1 . 2 . 3 .]" 1
490 1 29 CYS H 1 31 GLU H . . 6.500 5.409 4.308 6.094 . 0 0 "[ . 1 . 2 . 3 .]" 1
491 1 29 CYS H 1 37 ILE MD . . 7.500 5.199 4.443 6.207 . 0 0 "[ . 1 . 2 . 3 .]" 1
492 1 29 CYS HA 1 30 HIS H . . 5.000 3.583 3.314 3.609 . 0 0 "[ . 1 . 2 . 3 .]" 1
493 1 29 CYS HA 1 37 ILE MD . . 7.500 3.897 3.310 4.876 . 0 0 "[ . 1 . 2 . 3 .]" 1
494 1 29 CYS HB2 1 30 HIS H . . 4.500 2.827 2.452 3.634 . 0 0 "[ . 1 . 2 . 3 .]" 1
495 1 29 CYS HB2 1 37 ILE MD . . 6.600 3.384 2.423 4.712 . 0 0 "[ . 1 . 2 . 3 .]" 1
496 1 29 CYS HB3 1 30 HIS H . . 4.800 3.955 3.647 4.445 . 0 0 "[ . 1 . 2 . 3 .]" 1
497 1 29 CYS HB3 1 37 ILE MD . . 6.300 2.612 1.993 3.896 . 0 0 "[ . 1 . 2 . 3 .]" 1
498 1 30 HIS H 1 30 HIS HB3 . . 4.400 3.716 3.545 3.879 . 0 0 "[ . 1 . 2 . 3 .]" 1
499 1 30 HIS H 1 30 HIS HD1 . . 6.500 4.967 4.556 5.416 . 0 0 "[ . 1 . 2 . 3 .]" 1
500 1 30 HIS H 1 31 GLU H . . 5.200 3.945 2.919 4.359 . 0 0 "[ . 1 . 2 . 3 .]" 1
501 1 30 HIS H 1 31 GLU HB3 . . 6.500 6.543 5.025 7.023 0.523 16 3 "[ . 1 .+ 2 - . * 3 .]" 1
502 1 30 HIS H 1 37 ILE MD . . 7.500 4.533 3.605 5.334 . 0 0 "[ . 1 . 2 . 3 .]" 1
503 1 30 HIS HA 1 30 HIS HD1 . . 3.700 2.995 2.518 3.595 . 0 0 "[ . 1 . 2 . 3 .]" 1
504 1 30 HIS HA 1 31 GLU H . . 3.100 2.265 2.118 2.539 . 0 0 "[ . 1 . 2 . 3 .]" 1
505 1 30 HIS HA 1 31 GLU HA . . 4.600 4.525 4.400 4.630 0.030 32 0 "[ . 1 . 2 . 3 .]" 1
506 1 30 HIS HA 1 31 GLU HB2 . . 5.800 4.883 4.349 5.915 0.115 32 0 "[ . 1 . 2 . 3 .]" 1
507 1 30 HIS HA 1 31 GLU HB3 . . 5.900 5.708 4.943 5.922 0.022 33 0 "[ . 1 . 2 . 3 .]" 1
508 1 30 HIS HA 1 32 GLY H . . 5.800 4.568 3.535 5.810 0.010 18 0 "[ . 1 . 2 . 3 .]" 1
509 1 30 HIS HA 1 34 PRO HA . . 5.500 4.206 3.543 4.980 . 0 0 "[ . 1 . 2 . 3 .]" 1
510 1 30 HIS HA 1 34 PRO QG . . 6.300 6.166 5.793 6.451 0.151 9 0 "[ . 1 . 2 . 3 .]" 1
511 1 30 HIS HA 1 37 ILE MD . . 5.800 3.715 2.511 4.396 . 0 0 "[ . 1 . 2 . 3 .]" 1
512 1 30 HIS HB2 1 31 GLU H . . 4.600 4.342 3.923 4.527 . 0 0 "[ . 1 . 2 . 3 .]" 1
513 1 30 HIS HB2 1 34 PRO HA . . 4.700 4.389 3.587 5.109 0.409 19 0 "[ . 1 . 2 . 3 .]" 1
514 1 30 HIS HB2 1 34 PRO HB3 . . 3.600 3.477 2.833 4.361 0.761 13 1 "[ . 1 + . 2 . 3 .]" 1
515 1 30 HIS HB3 1 31 GLU H . . 5.400 3.816 2.954 4.358 . 0 0 "[ . 1 . 2 . 3 .]" 1
516 1 30 HIS HB3 1 31 GLU HA . . 6.500 5.043 4.312 5.484 . 0 0 "[ . 1 . 2 . 3 .]" 1
517 1 30 HIS HB3 1 34 PRO HA . . 6.500 2.934 2.041 3.789 . 0 0 "[ . 1 . 2 . 3 .]" 1
518 1 30 HIS HB3 1 34 PRO QG . . 4.700 4.098 3.620 4.503 . 0 0 "[ . 1 . 2 . 3 .]" 1
519 1 30 HIS HB3 1 37 ILE MD . . 7.500 4.744 4.065 5.212 . 0 0 "[ . 1 . 2 . 3 .]" 1
520 1 30 HIS HD1 1 31 GLU H . . 4.900 4.970 4.905 5.065 0.165 32 0 "[ . 1 . 2 . 3 .]" 1
521 1 30 HIS HD1 1 34 PRO HA . . 4.000 2.126 1.974 2.785 . 0 0 "[ . 1 . 2 . 3 .]" 1
522 1 30 HIS HD1 1 34 PRO HB2 . . 4.300 3.724 3.264 4.317 0.017 3 0 "[ . 1 . 2 . 3 .]" 1
523 1 30 HIS HD1 1 34 PRO HB3 . . 3.900 3.075 2.785 3.490 . 0 0 "[ . 1 . 2 . 3 .]" 1
524 1 30 HIS HD1 1 34 PRO QG . . 4.600 4.732 4.686 4.801 0.201 23 0 "[ . 1 . 2 . 3 .]" 1
525 1 30 HIS HD1 1 36 LYS H . . 5.900 4.629 3.696 5.542 . 0 0 "[ . 1 . 2 . 3 .]" 1
526 1 30 HIS HD1 1 37 ILE MD . . 5.900 3.046 2.131 3.753 . 0 0 "[ . 1 . 2 . 3 .]" 1
527 1 30 HIS HD1 1 37 ILE QG . . 4.300 3.206 2.452 3.889 . 0 0 "[ . 1 . 2 . 3 .]" 1
528 1 30 HIS HD1 1 37 ILE MG . . 6.900 4.764 2.506 5.514 . 0 0 "[ . 1 . 2 . 3 .]" 1
529 1 31 GLU H 1 31 GLU QG . . 3.700 2.203 1.915 2.509 . 0 0 "[ . 1 . 2 . 3 .]" 1
530 1 31 GLU H 1 32 GLY H . . 4.700 3.017 2.206 4.441 . 0 0 "[ . 1 . 2 . 3 .]" 1
531 1 31 GLU H 1 32 GLY HA2 . . 6.500 5.442 4.834 6.411 . 0 0 "[ . 1 . 2 . 3 .]" 1
532 1 31 GLU H 1 33 THR H . . 6.500 4.922 3.274 6.466 . 0 0 "[ . 1 . 2 . 3 .]" 1
533 1 31 GLU H 1 37 ILE MD . . 7.500 5.240 3.784 6.110 . 0 0 "[ . 1 . 2 . 3 .]" 1
534 1 31 GLU HA 1 31 GLU QG . . 3.600 2.512 2.107 3.310 . 0 0 "[ . 1 . 2 . 3 .]" 1
535 1 31 GLU HA 1 32 GLY H . . 3.600 3.326 1.994 3.575 . 0 0 "[ . 1 . 2 . 3 .]" 1
536 1 31 GLU HB2 1 32 GLY H . . 4.800 2.363 1.952 4.497 . 0 0 "[ . 1 . 2 . 3 .]" 1
537 1 31 GLU HB3 1 32 GLY H . . 4.700 3.144 1.999 4.264 . 0 0 "[ . 1 . 2 . 3 .]" 1
538 1 31 GLU QG 1 32 GLY H . . 4.100 3.445 2.047 3.794 . 0 0 "[ . 1 . 2 . 3 .]" 1
539 1 32 GLY H 1 33 THR H . . 4.000 3.377 2.418 4.131 0.131 14 0 "[ . 1 . 2 . 3 .]" 1
540 1 32 GLY HA2 1 33 THR H . . 3.600 3.183 2.090 3.624 0.024 16 0 "[ . 1 . 2 . 3 .]" 1
541 1 32 GLY HA3 1 33 THR H . . 3.500 2.823 2.208 3.579 0.079 21 0 "[ . 1 . 2 . 3 .]" 1
542 1 33 THR H 1 33 THR HB . . 3.900 3.380 2.509 3.966 0.066 11 0 "[ . 1 . 2 . 3 .]" 1
543 1 33 THR H 1 34 PRO HD2 . . 5.800 4.644 3.038 5.147 . 0 0 "[ . 1 . 2 . 3 .]" 1
544 1 34 PRO HA 1 34 PRO HD2 . . 4.500 4.060 3.902 4.106 . 0 0 "[ . 1 . 2 . 3 .]" 1
545 1 34 PRO HA 1 35 ALA H . . 6.500 2.646 2.151 3.602 . 0 0 "[ . 1 . 2 . 3 .]" 1
546 1 34 PRO HA 1 35 ALA MB . . 7.500 4.174 3.657 4.537 . 0 0 "[ . 1 . 2 . 3 .]" 1
547 1 34 PRO HA 1 36 LYS H . . 6.400 4.154 3.353 4.972 . 0 0 "[ . 1 . 2 . 3 .]" 1
548 1 34 PRO HB2 1 36 LYS H . . 3.200 3.583 2.984 3.831 0.631 1 16 "[+ *.-** ** *. **** *. *3* * .]" 1
549 1 34 PRO QG 1 35 ALA H . . 6.000 3.834 1.998 4.785 . 0 0 "[ . 1 . 2 . 3 .]" 1
550 1 34 PRO QG 1 35 ALA MB . . 6.700 4.688 3.910 5.299 . 0 0 "[ . 1 . 2 . 3 .]" 1
551 1 34 PRO QG 1 36 LYS H . . 6.500 4.862 3.901 5.419 . 0 0 "[ . 1 . 2 . 3 .]" 1
552 1 36 LYS H 1 36 LYS HB2 . . 3.900 3.746 2.732 4.170 0.270 14 0 "[ . 1 . 2 . 3 .]" 1
553 1 36 LYS H 1 36 LYS HE2 . . 6.500 6.227 4.338 6.635 0.135 23 0 "[ . 1 . 2 . 3 .]" 1
554 1 36 LYS H 1 36 LYS HE3 . . 5.900 5.598 4.701 6.568 0.668 5 2 "[ + 1 . - . 3 .]" 1
555 1 36 LYS H 1 36 LYS HG2 . . 4.400 3.592 2.958 4.461 0.061 20 0 "[ . 1 . 2 . 3 .]" 1
556 1 36 LYS H 1 36 LYS HG3 . . 3.600 3.763 2.821 4.514 0.914 2 15 "[ + **** **** .* 2 .* *-3 * *]" 1
557 1 36 LYS H 1 37 ILE H . . 5.500 4.324 3.861 4.663 . 0 0 "[ . 1 . 2 . 3 .]" 1
558 1 36 LYS H 1 37 ILE MD . . 7.500 5.394 3.815 6.011 . 0 0 "[ . 1 . 2 . 3 .]" 1
559 1 36 LYS HA 1 36 LYS HE2 . . 6.500 5.008 3.750 5.841 . 0 0 "[ . 1 . 2 . 3 .]" 1
560 1 36 LYS HA 1 36 LYS HE3 . . 5.600 4.183 2.933 5.892 0.292 26 0 "[ . 1 . 2 . 3 .]" 1
561 1 36 LYS HA 1 36 LYS HG2 . . 4.500 3.032 2.149 4.216 . 0 0 "[ . 1 . 2 . 3 .]" 1
562 1 36 LYS HA 1 36 LYS HG3 . . 4.100 3.471 2.769 3.857 . 0 0 "[ . 1 . 2 . 3 .]" 1
563 1 36 LYS HA 1 37 ILE QG . . 4.800 3.417 2.888 3.708 . 0 0 "[ . 1 . 2 . 3 .]" 1
564 1 36 LYS HB2 1 36 LYS HG3 . . 3.100 2.499 2.220 3.035 . 0 0 "[ . 1 . 2 . 3 .]" 1
565 1 36 LYS HB2 1 37 ILE H . . 5.100 3.181 1.994 4.646 . 0 0 "[ . 1 . 2 . 3 .]" 1
566 1 36 LYS HB3 1 36 LYS HG2 . . 2.800 2.550 2.222 3.071 0.271 2 0 "[ . 1 . 2 . 3 .]" 1
567 1 36 LYS HB3 1 37 ILE H . . 5.000 3.100 1.971 4.013 . 0 0 "[ . 1 . 2 . 3 .]" 1
568 1 36 LYS QD 1 37 ILE H . . 7.000 4.290 2.397 5.263 . 0 0 "[ . 1 . 2 . 3 .]" 1
569 1 36 LYS QD 1 38 ALA H . . 7.500 5.105 3.273 6.684 . 0 0 "[ . 1 . 2 . 3 .]" 1
570 1 36 LYS HE2 1 37 ILE H . . 5.200 4.767 3.333 5.386 0.186 35 0 "[ . 1 . 2 . 3 .]" 1
571 1 36 LYS HE3 1 37 ILE H . . 5.300 3.855 2.453 5.385 0.085 12 0 "[ . 1 . 2 . 3 .]" 1
572 1 36 LYS HG2 1 37 ILE H . . 4.900 4.250 2.644 5.036 0.136 33 0 "[ . 1 . 2 . 3 .]" 1
573 1 36 LYS HG3 1 37 ILE H . . 5.000 4.382 2.700 5.077 0.077 17 0 "[ . 1 . 2 . 3 .]" 1
574 1 37 ILE H 1 37 ILE HB . . 3.800 2.961 2.699 3.811 0.011 27 0 "[ . 1 . 2 . 3 .]" 1
575 1 37 ILE H 1 37 ILE QG . . 4.400 2.526 2.003 3.082 . 0 0 "[ . 1 . 2 . 3 .]" 1
576 1 37 ILE H 1 38 ALA H . . 5.700 2.368 1.897 3.772 . 0 0 "[ . 1 . 2 . 3 .]" 1
577 1 37 ILE HA 1 37 ILE QG . . 3.900 2.782 2.341 3.310 . 0 0 "[ . 1 . 2 . 3 .]" 1
578 1 37 ILE HA 1 38 ALA H . . 3.400 3.402 3.069 3.501 0.101 7 0 "[ . 1 . 2 . 3 .]" 1
579 1 37 ILE HA 1 38 ALA HA . . 5.500 5.219 4.918 5.358 . 0 0 "[ . 1 . 2 . 3 .]" 1
580 1 37 ILE HB 1 38 ALA H . . 5.200 2.496 1.896 4.257 . 0 0 "[ . 1 . 2 . 3 .]" 1
581 1 37 ILE MD 1 38 ALA H . . 7.400 4.484 3.764 5.014 . 0 0 "[ . 1 . 2 . 3 .]" 1
582 1 37 ILE MD 1 39 ILE H . . 7.500 5.289 4.360 6.263 . 0 0 "[ . 1 . 2 . 3 .]" 1
583 1 37 ILE MD 1 39 ILE MD . . 6.700 3.440 2.267 4.455 . 0 0 "[ . 1 . 2 . 3 .]" 1
584 1 37 ILE QG 1 38 ALA H . . 3.200 3.536 3.409 3.661 0.461 13 0 "[ . 1 . 2 . 3 .]" 1
585 1 37 ILE QG 1 39 ILE QG . . 4.300 3.703 2.918 4.071 . 0 0 "[ . 1 . 2 . 3 .]" 1
586 1 37 ILE MG 1 38 ALA H . . 6.700 3.367 1.822 4.577 . 0 0 "[ . 1 . 2 . 3 .]" 1
587 1 37 ILE MG 1 38 ALA HA . . 7.500 4.838 4.128 6.161 . 0 0 "[ . 1 . 2 . 3 .]" 1
588 1 37 ILE MG 1 39 ILE MD . . 8.500 2.436 1.925 4.476 . 0 0 "[ . 1 . 2 . 3 .]" 1
589 1 38 ALA H 1 38 ALA MB . . 3.500 2.965 2.551 3.088 . 0 0 "[ . 1 . 2 . 3 .]" 1
590 1 38 ALA H 1 39 ILE H . . 4.400 2.791 2.142 3.679 . 0 0 "[ . 1 . 2 . 3 .]" 1
591 1 38 ALA H 1 39 ILE HB . . 6.100 4.742 3.803 5.977 . 0 0 "[ . 1 . 2 . 3 .]" 1
592 1 38 ALA H 1 39 ILE MD . . 7.500 4.503 2.908 5.755 . 0 0 "[ . 1 . 2 . 3 .]" 1
593 1 38 ALA H 1 39 ILE MG . . 7.500 5.648 4.859 6.263 . 0 0 "[ . 1 . 2 . 3 .]" 1
594 1 38 ALA MB 1 40 ASP H . . 5.700 4.478 3.641 4.859 . 0 0 "[ . 1 . 2 . 3 .]" 1
595 1 39 ILE H 1 39 ILE HA . . 3.100 2.822 2.216 2.998 . 0 0 "[ . 1 . 2 . 3 .]" 1
596 1 39 ILE H 1 39 ILE HB . . 3.400 2.574 2.256 3.401 0.001 22 0 "[ . 1 . 2 . 3 .]" 1
597 1 39 ILE H 1 39 ILE QG . . 4.000 2.446 2.079 2.751 . 0 0 "[ . 1 . 2 . 3 .]" 1
598 1 39 ILE H 1 40 ASP H . . 5.100 4.086 3.204 4.438 . 0 0 "[ . 1 . 2 . 3 .]" 1
599 1 39 ILE HA 1 39 ILE MD . . 4.600 2.282 2.040 3.732 . 0 0 "[ . 1 . 2 . 3 .]" 1
600 1 39 ILE HA 1 40 ASP H . . 3.300 2.035 1.989 2.154 . 0 0 "[ . 1 . 2 . 3 .]" 1
601 1 39 ILE HA 1 43 SER H . . 4.900 4.706 4.154 5.001 0.101 12 0 "[ . 1 . 2 . 3 .]" 1
602 1 39 ILE HA 1 43 SER HB2 . . 4.700 2.851 2.179 4.406 . 0 0 "[ . 1 . 2 . 3 .]" 1
603 1 39 ILE HA 1 48 ALA MB . . 7.500 4.210 3.704 4.768 . 0 0 "[ . 1 . 2 . 3 .]" 1
604 1 39 ILE HB 1 40 ASP H . . 5.100 4.374 4.167 4.493 . 0 0 "[ . 1 . 2 . 3 .]" 1
605 1 39 ILE MD 1 40 ASP H . . 6.000 3.787 3.370 5.090 . 0 0 "[ . 1 . 2 . 3 .]" 1
606 1 39 ILE MD 1 44 ALA H . . 7.100 4.083 3.461 5.088 . 0 0 "[ . 1 . 2 . 3 .]" 1
607 1 39 ILE MD 1 48 ALA HA . . 7.500 4.100 3.545 4.955 . 0 0 "[ . 1 . 2 . 3 .]" 1
608 1 39 ILE MD 1 48 ALA MB . . 4.500 2.091 1.876 2.594 . 0 0 "[ . 1 . 2 . 3 .]" 1
609 1 39 ILE QG 1 40 ASP H . . 5.100 4.553 4.216 4.692 . 0 0 "[ . 1 . 2 . 3 .]" 1
610 1 39 ILE MG 1 40 ASP H . . 6.000 3.149 2.621 3.691 . 0 0 "[ . 1 . 2 . 3 .]" 1
611 1 39 ILE MG 1 40 ASP HA . . 7.500 4.009 3.170 4.476 . 0 0 "[ . 1 . 2 . 3 .]" 1
612 1 39 ILE MG 1 44 ALA H . . 6.400 2.884 2.319 4.631 . 0 0 "[ . 1 . 2 . 3 .]" 1
613 1 39 ILE MG 1 44 ALA HA . . 6.300 2.577 2.075 3.397 . 0 0 "[ . 1 . 2 . 3 .]" 1
614 1 39 ILE MG 1 44 ALA MB . . 6.300 2.109 1.920 2.584 . 0 0 "[ . 1 . 2 . 3 .]" 1
615 1 39 ILE MG 1 48 ALA MB . . 7.500 2.593 1.853 3.785 . 0 0 "[ . 1 . 2 . 3 .]" 1
616 1 40 ASP H 1 41 LYS H . . 4.900 4.430 4.215 4.628 . 0 0 "[ . 1 . 2 . 3 .]" 1
617 1 40 ASP H 1 43 SER HA . . 5.700 5.180 4.246 5.759 0.059 7 0 "[ . 1 . 2 . 3 .]" 1
618 1 40 ASP H 1 43 SER HB3 . . 5.600 3.903 2.101 4.836 . 0 0 "[ . 1 . 2 . 3 .]" 1
619 1 40 ASP H 1 44 ALA H . . 4.200 3.539 3.051 4.297 0.097 30 0 "[ . 1 . 2 . 3 .]" 1
620 1 40 ASP H 1 44 ALA MB . . 4.700 3.877 2.945 4.024 . 0 0 "[ . 1 . 2 . 3 .]" 1
621 1 40 ASP HA 1 41 LYS H . . 3.400 2.406 2.182 2.637 . 0 0 "[ . 1 . 2 . 3 .]" 1
622 1 40 ASP HA 1 42 LYS H . . 6.500 4.723 4.197 6.185 . 0 0 "[ . 1 . 2 . 3 .]" 1
623 1 40 ASP HB2 1 41 LYS H . . 3.500 2.988 2.086 3.704 0.204 14 0 "[ . 1 . 2 . 3 .]" 1
624 1 40 ASP HB2 1 42 LYS H . . 5.800 3.650 2.346 6.159 0.359 16 0 "[ . 1 . 2 . 3 .]" 1
625 1 40 ASP HB3 1 41 LYS H . . 3.400 3.098 2.365 3.686 0.286 4 0 "[ . 1 . 2 . 3 .]" 1
626 1 41 LYS H 1 41 LYS QB . . 3.400 2.425 1.955 2.716 . 0 0 "[ . 1 . 2 . 3 .]" 1
627 1 41 LYS H 1 41 LYS HD2 . . 6.200 4.399 2.533 5.991 . 0 0 "[ . 1 . 2 . 3 .]" 1
628 1 41 LYS H 1 41 LYS HD3 . . 6.100 4.264 1.957 5.866 . 0 0 "[ . 1 . 2 . 3 .]" 1
629 1 41 LYS H 1 41 LYS QE . . 7.400 4.376 2.607 6.013 . 0 0 "[ . 1 . 2 . 3 .]" 1
630 1 41 LYS H 1 42 LYS H . . 4.100 3.221 2.759 4.365 0.265 18 0 "[ . 1 . 2 . 3 .]" 1
631 1 41 LYS H 1 44 ALA MB . . 5.300 3.976 3.636 4.477 . 0 0 "[ . 1 . 2 . 3 .]" 1
632 1 41 LYS HA 1 41 LYS HD2 . . 4.800 4.724 4.022 5.496 0.696 14 5 "[ . - 1 * +* * . 3 .]" 1
633 1 41 LYS HA 1 41 LYS HD3 . . 5.400 4.649 3.634 5.451 0.051 22 0 "[ . 1 . 2 . 3 .]" 1
634 1 41 LYS HA 1 42 LYS H . . 5.600 3.327 1.987 3.654 . 0 0 "[ . 1 . 2 . 3 .]" 1
635 1 41 LYS QB 1 42 LYS H . . 3.600 3.052 2.323 3.314 . 0 0 "[ . 1 . 2 . 3 .]" 1
636 1 41 LYS HD2 1 42 LYS H . . 6.200 4.331 2.064 6.819 0.619 12 1 "[ . 1 + . 2 . 3 .]" 1
637 1 42 LYS H 1 42 LYS QG . . 3.800 3.006 1.969 3.943 0.143 15 0 "[ . 1 . 2 . 3 .]" 1
638 1 42 LYS H 1 43 SER H . . 3.700 3.074 2.450 3.710 0.010 12 0 "[ . 1 . 2 . 3 .]" 1
639 1 42 LYS H 1 44 ALA H . . 4.900 4.430 4.027 4.935 0.035 30 0 "[ . 1 . 2 . 3 .]" 1
640 1 42 LYS H 1 44 ALA MB . . 6.400 4.384 2.939 4.841 . 0 0 "[ . 1 . 2 . 3 .]" 1
641 1 42 LYS H 1 45 HIS H . . 6.500 4.651 3.363 5.239 . 0 0 "[ . 1 . 2 . 3 .]" 1
642 1 42 LYS HA 1 42 LYS QG . . 3.800 2.482 2.119 3.392 . 0 0 "[ . 1 . 2 . 3 .]" 1
643 1 42 LYS HA 1 43 SER H . . 4.400 3.603 3.316 3.700 . 0 0 "[ . 1 . 2 . 3 .]" 1
644 1 42 LYS HA 1 45 HIS H . . 4.600 4.222 3.471 4.700 0.100 7 0 "[ . 1 . 2 . 3 .]" 1
645 1 42 LYS HB3 1 42 LYS QG . . 2.500 2.374 2.072 2.564 0.064 7 0 "[ . 1 . 2 . 3 .]" 1
646 1 42 LYS HB3 1 43 SER H . . 4.600 3.042 1.998 4.481 . 0 0 "[ . 1 . 2 . 3 .]" 1
647 1 42 LYS QG 1 43 SER H . . 4.700 3.731 1.951 4.327 . 0 0 "[ . 1 . 2 . 3 .]" 1
648 1 42 LYS QG 1 45 HIS H . . 6.500 5.698 4.740 6.594 0.094 26 0 "[ . 1 . 2 . 3 .]" 1
649 1 43 SER H 1 43 SER HA . . 3.100 2.873 2.699 2.997 . 0 0 "[ . 1 . 2 . 3 .]" 1
650 1 43 SER H 1 43 SER HB2 . . 3.400 2.589 2.138 3.534 0.134 27 0 "[ . 1 . 2 . 3 .]" 1
651 1 43 SER H 1 43 SER HB3 . . 3.600 3.461 2.596 3.661 0.061 14 0 "[ . 1 . 2 . 3 .]" 1
652 1 43 SER H 1 44 ALA H . . 3.500 2.618 1.966 3.459 . 0 0 "[ . 1 . 2 . 3 .]" 1
653 1 43 SER H 1 44 ALA HA . . 5.900 5.209 4.570 5.629 . 0 0 "[ . 1 . 2 . 3 .]" 1
654 1 43 SER H 1 44 ALA MB . . 5.800 3.970 3.312 4.436 . 0 0 "[ . 1 . 2 . 3 .]" 1
655 1 43 SER H 1 45 HIS H . . 5.600 4.229 3.370 4.865 . 0 0 "[ . 1 . 2 . 3 .]" 1
656 1 43 SER HA 1 43 SER HB2 . . 3.100 2.974 2.502 3.054 . 0 0 "[ . 1 . 2 . 3 .]" 1
657 1 43 SER HA 1 44 ALA H . . 3.800 3.443 2.411 3.585 . 0 0 "[ . 1 . 2 . 3 .]" 1
658 1 43 SER HA 1 45 HIS H . . 6.500 4.646 4.144 4.988 . 0 0 "[ . 1 . 2 . 3 .]" 1
659 1 43 SER HA 1 46 LYS H . . 4.300 3.698 3.197 4.358 0.058 27 0 "[ . 1 . 2 . 3 .]" 1
660 1 43 SER HB2 1 44 ALA H . . 4.100 2.667 2.058 4.195 0.095 30 0 "[ . 1 . 2 . 3 .]" 1
661 1 43 SER HB2 1 44 ALA MB . . 6.100 3.992 3.403 5.074 . 0 0 "[ . 1 . 2 . 3 .]" 1
662 1 43 SER HB2 1 45 HIS H . . 5.300 5.252 4.973 5.790 0.490 33 0 "[ . 1 . 2 . 3 .]" 1
663 1 43 SER HB2 1 48 ALA MB . . 5.600 3.697 2.775 5.169 . 0 0 "[ . 1 . 2 . 3 .]" 1
664 1 43 SER HB3 1 44 ALA H . . 4.700 3.543 2.174 4.271 . 0 0 "[ . 1 . 2 . 3 .]" 1
665 1 43 SER HB3 1 44 ALA MB . . 7.500 4.815 3.756 5.402 . 0 0 "[ . 1 . 2 . 3 .]" 1
666 1 43 SER HB3 1 45 HIS H . . 5.900 5.820 4.813 6.099 0.199 4 0 "[ . 1 . 2 . 3 .]" 1
667 1 44 ALA H 1 44 ALA MB . . 3.600 2.194 2.024 2.872 . 0 0 "[ . 1 . 2 . 3 .]" 1
668 1 44 ALA H 1 45 HIS H . . 4.300 2.878 1.841 3.203 . 0 0 "[ . 1 . 2 . 3 .]" 1
669 1 44 ALA H 1 45 HIS HB3 . . 6.500 6.373 5.160 6.878 0.378 29 0 "[ . 1 . 2 . 3 .]" 1
670 1 44 ALA H 1 46 LYS H . . 5.600 3.891 2.119 4.698 . 0 0 "[ . 1 . 2 . 3 .]" 1
671 1 44 ALA H 1 48 ALA MB . . 4.200 3.521 3.101 3.612 . 0 0 "[ . 1 . 2 . 3 .]" 1
672 1 44 ALA HA 1 45 HIS H . . 4.900 3.572 3.475 3.630 . 0 0 "[ . 1 . 2 . 3 .]" 1
673 1 44 ALA HA 1 48 ALA H . . 4.100 3.902 2.980 4.206 0.106 19 0 "[ . 1 . 2 . 3 .]" 1
674 1 44 ALA HA 1 48 ALA MB . . 3.600 2.126 1.981 2.490 . 0 0 "[ . 1 . 2 . 3 .]" 1
675 1 44 ALA HA 1 49 CYS H . . 4.200 2.391 1.987 3.094 . 0 0 "[ . 1 . 2 . 3 .]" 1
676 1 44 ALA HA 1 49 CYS HB2 . . 4.400 3.655 3.053 4.613 0.213 12 0 "[ . 1 . 2 . 3 .]" 1
677 1 44 ALA HA 1 50 LYS H . . 5.400 4.012 3.548 4.934 . 0 0 "[ . 1 . 2 . 3 .]" 1
678 1 44 ALA MB 1 45 HIS H . . 4.100 2.211 2.057 2.568 . 0 0 "[ . 1 . 2 . 3 .]" 1
679 1 44 ALA MB 1 45 HIS HA . . 5.200 3.796 3.653 3.970 . 0 0 "[ . 1 . 2 . 3 .]" 1
680 1 44 ALA MB 1 46 LYS H . . 5.000 4.130 3.887 4.217 . 0 0 "[ . 1 . 2 . 3 .]" 1
681 1 44 ALA MB 1 49 CYS H . . 7.500 3.746 3.296 4.076 . 0 0 "[ . 1 . 2 . 3 .]" 1
682 1 44 ALA MB 1 49 CYS HB2 . . 7.500 3.525 2.852 4.268 . 0 0 "[ . 1 . 2 . 3 .]" 1
683 1 44 ALA MB 1 49 CYS HB3 . . 7.500 4.670 4.133 5.273 . 0 0 "[ . 1 . 2 . 3 .]" 1
684 1 45 HIS H 1 46 LYS H . . 4.200 2.592 2.266 3.172 . 0 0 "[ . 1 . 2 . 3 .]" 1
685 1 45 HIS HA 1 46 LYS H . . 5.000 3.340 2.772 3.543 . 0 0 "[ . 1 . 2 . 3 .]" 1
686 1 45 HIS HA 1 49 CYS HB2 . . 5.800 4.746 4.086 5.534 . 0 0 "[ . 1 . 2 . 3 .]" 1
687 1 45 HIS HA 1 50 LYS H . . 6.100 3.642 2.898 4.648 . 0 0 "[ . 1 . 2 . 3 .]" 1
688 1 45 HIS HB2 1 46 LYS H . . 4.600 3.648 2.886 4.269 . 0 0 "[ . 1 . 2 . 3 .]" 1
689 1 45 HIS HB3 1 46 LYS H . . 5.600 4.121 3.727 4.514 . 0 0 "[ . 1 . 2 . 3 .]" 1
690 1 46 LYS H 1 46 LYS QD . . 5.500 4.231 3.929 4.879 . 0 0 "[ . 1 . 2 . 3 .]" 1
691 1 46 LYS H 1 47 ASP H . . 4.600 2.745 2.280 4.049 . 0 0 "[ . 1 . 2 . 3 .]" 1
692 1 46 LYS H 1 47 ASP QB . . 6.500 5.093 4.437 5.631 . 0 0 "[ . 1 . 2 . 3 .]" 1
693 1 46 LYS H 1 48 ALA H . . 4.500 3.847 3.233 4.365 . 0 0 "[ . 1 . 2 . 3 .]" 1
694 1 46 LYS H 1 48 ALA HA . . 6.500 6.366 5.936 6.578 0.078 21 0 "[ . 1 . 2 . 3 .]" 1
695 1 46 LYS H 1 49 CYS H . . 5.400 5.017 3.972 5.495 0.095 6 0 "[ . 1 . 2 . 3 .]" 1
696 1 46 LYS HA 1 46 LYS QD . . 4.200 3.266 2.190 3.880 . 0 0 "[ . 1 . 2 . 3 .]" 1
697 1 46 LYS HA 1 47 ASP H . . 4.000 3.375 2.090 3.632 . 0 0 "[ . 1 . 2 . 3 .]" 1
698 1 46 LYS QB 1 47 ASP H . . 4.500 2.451 1.906 3.942 . 0 0 "[ . 1 . 2 . 3 .]" 1
699 1 46 LYS QB 1 48 ALA H . . 5.900 4.618 3.073 5.300 . 0 0 "[ . 1 . 2 . 3 .]" 1
700 1 46 LYS QD 1 47 ASP H . . 4.600 2.660 2.143 3.448 . 0 0 "[ . 1 . 2 . 3 .]" 1
701 1 46 LYS QD 1 47 ASP QB . . 4.300 2.396 1.746 4.078 . 0 0 "[ . 1 . 2 . 3 .]" 1
702 1 46 LYS QD 1 48 ALA H . . 5.700 4.744 4.217 5.164 . 0 0 "[ . 1 . 2 . 3 .]" 1
703 1 46 LYS QG 1 47 ASP H . . 4.300 3.576 2.065 3.908 . 0 0 "[ . 1 . 2 . 3 .]" 1
704 1 46 LYS QG 1 47 ASP HA . . 7.100 4.925 3.954 5.428 . 0 0 "[ . 1 . 2 . 3 .]" 1
705 1 47 ASP H 1 47 ASP QB . . 3.700 3.006 2.382 3.341 . 0 0 "[ . 1 . 2 . 3 .]" 1
706 1 47 ASP H 1 48 ALA H . . 3.700 2.566 1.968 3.319 . 0 0 "[ . 1 . 2 . 3 .]" 1
707 1 47 ASP H 1 48 ALA MB . . 5.000 3.758 3.327 4.274 . 0 0 "[ . 1 . 2 . 3 .]" 1
708 1 47 ASP H 1 49 CYS H . . 5.100 4.945 4.174 5.206 0.106 32 0 "[ . 1 . 2 . 3 .]" 1
709 1 47 ASP HA 1 48 ALA H . . 4.300 2.728 2.251 3.567 . 0 0 "[ . 1 . 2 . 3 .]" 1
710 1 47 ASP HA 1 49 CYS H . . 5.900 5.332 4.581 6.067 0.167 27 0 "[ . 1 . 2 . 3 .]" 1
711 1 47 ASP HA 1 51 THR MG . . 5.400 2.759 2.093 4.054 . 0 0 "[ . 1 . 2 . 3 .]" 1
712 1 47 ASP QB 1 48 ALA H . . 4.600 3.787 2.302 4.062 . 0 0 "[ . 1 . 2 . 3 .]" 1
713 1 47 ASP QB 1 48 ALA MB . . 6.700 4.372 3.047 4.987 . 0 0 "[ . 1 . 2 . 3 .]" 1
714 1 48 ALA H 1 48 ALA MB . . 3.500 2.611 2.165 2.918 . 0 0 "[ . 1 . 2 . 3 .]" 1
715 1 48 ALA H 1 49 CYS H . . 3.600 2.911 2.331 3.337 . 0 0 "[ . 1 . 2 . 3 .]" 1
716 1 48 ALA H 1 49 CYS HA . . 6.500 4.949 4.393 5.631 . 0 0 "[ . 1 . 2 . 3 .]" 1
717 1 48 ALA H 1 50 LYS H . . 5.300 3.708 3.066 4.793 . 0 0 "[ . 1 . 2 . 3 .]" 1
718 1 48 ALA HA 1 49 CYS H . . 4.500 3.556 3.389 3.657 . 0 0 "[ . 1 . 2 . 3 .]" 1
719 1 48 ALA MB 1 49 CYS H . . 4.300 2.076 1.896 2.470 . 0 0 "[ . 1 . 2 . 3 .]" 1
720 1 48 ALA MB 1 49 CYS HB2 . . 7.500 4.223 3.899 4.431 . 0 0 "[ . 1 . 2 . 3 .]" 1
721 1 48 ALA MB 1 50 LYS H . . 7.300 4.204 3.865 4.737 . 0 0 "[ . 1 . 2 . 3 .]" 1
722 1 49 CYS H 1 50 LYS H . . 4.100 2.668 2.147 2.981 . 0 0 "[ . 1 . 2 . 3 .]" 1
723 1 49 CYS H 1 51 THR H . . 4.700 4.544 3.821 4.759 0.059 5 0 "[ . 1 . 2 . 3 .]" 1
724 1 49 CYS HA 1 50 LYS H . . 5.600 3.608 3.531 3.668 . 0 0 "[ . 1 . 2 . 3 .]" 1
725 1 49 CYS HA 1 51 THR H . . 6.500 3.985 3.658 4.575 . 0 0 "[ . 1 . 2 . 3 .]" 1
726 1 49 CYS HA 1 52 CYS H . . 6.500 4.084 3.805 4.615 . 0 0 "[ . 1 . 2 . 3 .]" 1
727 1 49 CYS HB2 1 50 LYS H . . 3.900 2.292 2.048 2.516 . 0 0 "[ . 1 . 2 . 3 .]" 1
728 1 49 CYS HB3 1 50 LYS H . . 3.800 3.624 3.332 3.848 0.048 5 0 "[ . 1 . 2 . 3 .]" 1
729 1 50 LYS H 1 51 THR H . . 4.500 3.289 2.775 3.598 . 0 0 "[ . 1 . 2 . 3 .]" 1
730 1 50 LYS HA 1 51 THR H . . 5.100 2.883 2.465 3.612 . 0 0 "[ . 1 . 2 . 3 .]" 1
731 1 50 LYS HA 1 51 THR HB . . 5.900 5.336 4.923 5.897 . 0 0 "[ . 1 . 2 . 3 .]" 1
732 1 50 LYS HA 1 52 CYS H . . 6.300 4.651 3.975 5.267 . 0 0 "[ . 1 . 2 . 3 .]" 1
733 1 50 LYS HA 1 53 HIS H . . 5.200 3.868 2.898 4.862 . 0 0 "[ . 1 . 2 . 3 .]" 1
734 1 50 LYS HA 1 53 HIS HD1 . . 5.000 4.018 2.782 5.214 0.214 16 0 "[ . 1 . 2 . 3 .]" 1
735 1 51 THR H 1 51 THR HB . . 3.700 2.969 2.128 3.532 . 0 0 "[ . 1 . 2 . 3 .]" 1
736 1 51 THR H 1 52 CYS H . . 4.300 2.289 1.957 2.857 . 0 0 "[ . 1 . 2 . 3 .]" 1
737 1 51 THR H 1 52 CYS HA . . 6.100 4.745 4.355 5.462 . 0 0 "[ . 1 . 2 . 3 .]" 1
738 1 51 THR H 1 52 CYS HB2 . . 5.600 3.997 3.341 4.789 . 0 0 "[ . 1 . 2 . 3 .]" 1
739 1 51 THR H 1 53 HIS H . . 5.700 3.138 2.353 4.301 . 0 0 "[ . 1 . 2 . 3 .]" 1
740 1 51 THR H 1 54 LYS H . . 5.700 4.677 3.224 5.760 0.060 1 0 "[ . 1 . 2 . 3 .]" 1
741 1 51 THR H 1 54 LYS QD . . 4.900 4.823 3.242 5.259 0.359 29 0 "[ . 1 . 2 . 3 .]" 1
742 1 51 THR HA 1 52 CYS H . . 4.100 3.600 3.533 3.685 . 0 0 "[ . 1 . 2 . 3 .]" 1
743 1 51 THR HA 1 52 CYS HB3 . . 6.500 6.317 5.693 6.578 0.078 16 0 "[ . 1 . 2 . 3 .]" 1
744 1 51 THR HB 1 52 CYS H . . 4.800 3.159 2.025 4.069 . 0 0 "[ . 1 . 2 . 3 .]" 1
745 1 51 THR HB 1 52 CYS HB3 . . 6.500 6.307 4.769 7.470 0.970 1 13 "[+ * . * 1 * * * -* .* **3* *.]" 1
746 1 51 THR HB 1 53 HIS H . . 6.300 5.451 4.511 6.204 . 0 0 "[ . 1 . 2 . 3 .]" 1
747 1 51 THR MG 1 52 CYS H . . 6.400 2.681 1.885 3.735 . 0 0 "[ . 1 . 2 . 3 .]" 1
748 1 51 THR MG 1 52 CYS HA . . 6.600 3.583 3.066 4.590 . 0 0 "[ . 1 . 2 . 3 .]" 1
749 1 51 THR MG 1 52 CYS HB2 . . 7.300 4.036 2.749 5.101 . 0 0 "[ . 1 . 2 . 3 .]" 1
750 1 51 THR MG 1 54 LYS H . . 7.500 5.326 4.502 6.451 . 0 0 "[ . 1 . 2 . 3 .]" 1
751 1 52 CYS H 1 52 CYS HB2 . . 3.700 2.160 2.002 2.283 . 0 0 "[ . 1 . 2 . 3 .]" 1
752 1 52 CYS H 1 52 CYS HB3 . . 3.800 3.221 2.259 3.527 . 0 0 "[ . 1 . 2 . 3 .]" 1
753 1 52 CYS H 1 53 HIS H . . 4.300 2.766 2.208 3.154 . 0 0 "[ . 1 . 2 . 3 .]" 1
754 1 52 CYS HA 1 53 HIS H . . 5.600 3.588 3.526 3.641 . 0 0 "[ . 1 . 2 . 3 .]" 1
755 1 52 CYS HB3 1 53 HIS H . . 4.500 2.790 2.372 3.134 . 0 0 "[ . 1 . 2 . 3 .]" 1
756 1 52 CYS HB3 1 53 HIS HD1 . . 6.500 5.644 3.880 6.861 0.361 33 0 "[ . 1 . 2 . 3 .]" 1
757 1 53 HIS H 1 53 HIS HD1 . . 5.600 3.784 2.167 5.156 . 0 0 "[ . 1 . 2 . 3 .]" 1
758 1 53 HIS H 1 53 HIS HE1 . . 6.300 5.129 3.619 6.254 . 0 0 "[ . 1 . 2 . 3 .]" 1
759 1 53 HIS H 1 54 LYS H . . 4.900 3.174 2.679 3.842 . 0 0 "[ . 1 . 2 . 3 .]" 1
760 1 53 HIS H 1 54 LYS QB . . 6.200 5.093 4.602 5.685 . 0 0 "[ . 1 . 2 . 3 .]" 1
761 1 53 HIS H 1 54 LYS QG . . 5.100 4.609 3.758 5.354 0.254 18 0 "[ . 1 . 2 . 3 .]" 1
762 1 53 HIS HA 1 54 LYS H . . 4.800 3.156 2.309 3.645 . 0 0 "[ . 1 . 2 . 3 .]" 1
763 1 54 LYS H 1 54 LYS QD . . 3.800 3.600 2.029 4.236 0.436 23 0 "[ . 1 . 2 . 3 .]" 1
764 1 54 LYS H 1 54 LYS QE . . 6.700 4.790 3.515 5.742 . 0 0 "[ . 1 . 2 . 3 .]" 1
765 1 54 LYS H 1 54 LYS QG . . 4.000 2.642 2.023 3.745 . 0 0 "[ . 1 . 2 . 3 .]" 1
766 1 54 LYS H 1 55 SER H . . 4.100 2.966 1.928 4.181 0.081 4 0 "[ . 1 . 2 . 3 .]" 1
767 1 54 LYS HA 1 54 LYS QD . . 4.300 3.470 2.120 4.063 . 0 0 "[ . 1 . 2 . 3 .]" 1
768 1 54 LYS HA 1 54 LYS QG . . 3.300 2.431 2.165 3.033 . 0 0 "[ . 1 . 2 . 3 .]" 1
769 1 54 LYS HA 1 55 SER H . . 4.600 3.219 2.144 3.678 . 0 0 "[ . 1 . 2 . 3 .]" 1
770 1 54 LYS HA 1 56 ASN H . . 5.100 4.416 3.329 5.135 0.035 13 0 "[ . 1 . 2 . 3 .]" 1
771 1 54 LYS QB 1 54 LYS QD . . 2.800 2.326 2.032 2.855 0.055 20 0 "[ . 1 . 2 . 3 .]" 1
772 1 54 LYS QB 1 55 SER H . . 4.700 2.900 1.898 3.954 . 0 0 "[ . 1 . 2 . 3 .]" 1
773 1 55 SER H 1 56 ASN H . . 3.600 2.689 1.966 3.520 . 0 0 "[ . 1 . 2 . 3 .]" 1
774 1 55 SER HA 1 56 ASN H . . 4.700 3.167 2.364 3.622 . 0 0 "[ . 1 . 2 . 3 .]" 1
775 1 55 SER QB 1 56 ASN H . . 5.600 3.310 2.282 4.098 . 0 0 "[ . 1 . 2 . 3 .]" 1
776 1 55 SER QB 1 56 ASN QB . . 6.000 4.649 3.628 5.464 . 0 0 "[ . 1 . 2 . 3 .]" 1
777 1 55 SER QB 1 56 ASN QD . . 6.100 4.405 2.304 6.282 0.182 11 0 "[ . 1 . 2 . 3 .]" 1
778 1 56 ASN H 1 57 ASN H . . 5.200 3.094 1.968 4.645 . 0 0 "[ . 1 . 2 . 3 .]" 1
779 1 56 ASN HA 1 57 ASN H . . 4.000 3.223 2.131 3.635 . 0 0 "[ . 1 . 2 . 3 .]" 1
780 1 56 ASN QB 1 57 ASN H . . 5.100 2.700 1.960 3.978 . 0 0 "[ . 1 . 2 . 3 .]" 1
781 1 56 ASN QD 1 57 ASN H . . 4.700 4.309 2.708 5.025 0.325 25 0 "[ . 1 . 2 . 3 .]" 1
782 1 57 ASN H 1 57 ASN HB2 . . 3.700 3.088 2.332 4.031 0.331 15 0 "[ . 1 . 2 . 3 .]" 1
783 1 57 ASN HB2 1 57 ASN HD22 . . 4.000 3.743 3.470 4.175 0.175 18 0 "[ . 1 . 2 . 3 .]" 1
784 1 59 PRO HA 1 60 THR H . . 4.000 2.390 2.158 3.337 . 0 0 "[ . 1 . 2 . 3 .]" 1
785 1 59 PRO HA 1 60 THR MG . . 4.500 3.764 2.319 5.406 0.906 12 4 "[* . *1 + . 2 . 3 - .]" 1
786 1 59 PRO HA 1 61 LYS H . . 4.400 4.197 2.594 4.474 0.074 32 0 "[ . 1 . 2 . 3 .]" 1
787 1 60 THR H 1 61 LYS H . . 3.300 2.282 1.922 3.146 . 0 0 "[ . 1 . 2 . 3 .]" 1
788 1 60 THR H 1 61 LYS QG . . 5.300 4.324 2.673 4.774 . 0 0 "[ . 1 . 2 . 3 .]" 1
789 1 60 THR H 1 62 CYS H . . 4.600 4.413 3.285 4.746 0.146 17 0 "[ . 1 . 2 . 3 .]" 1
790 1 60 THR HA 1 61 LYS H . . 4.200 3.450 2.670 3.623 . 0 0 "[ . 1 . 2 . 3 .]" 1
791 1 60 THR MG 1 61 LYS H . . 7.500 3.318 1.810 4.453 . 0 0 "[ . 1 . 2 . 3 .]" 1
792 1 61 LYS H 1 61 LYS QD . . 5.000 3.880 1.756 4.548 . 0 0 "[ . 1 . 2 . 3 .]" 1
793 1 61 LYS HA 1 62 CYS H . . 3.700 2.986 2.161 3.606 . 0 0 "[ . 1 . 2 . 3 .]" 1
794 1 61 LYS QB 1 62 CYS H . . 5.500 3.012 1.862 4.006 . 0 0 "[ . 1 . 2 . 3 .]" 1
795 1 61 LYS QD 1 62 CYS H . . 5.500 4.323 2.159 4.957 . 0 0 "[ . 1 . 2 . 3 .]" 1
796 1 61 LYS QG 1 62 CYS H . . 6.700 4.125 1.827 4.906 . 0 0 "[ . 1 . 2 . 3 .]" 1
797 1 62 CYS H 1 62 CYS HB2 . . 4.000 3.202 2.516 3.856 . 0 0 "[ . 1 . 2 . 3 .]" 1
798 1 62 CYS H 1 62 CYS HB3 . . 4.400 3.881 3.083 4.158 . 0 0 "[ . 1 . 2 . 3 .]" 1
799 1 62 CYS H 1 63 GLY H . . 4.600 4.443 4.135 4.660 0.060 22 0 "[ . 1 . 2 . 3 .]" 1
800 1 62 CYS HA 1 63 GLY H . . 4.900 2.927 2.457 3.291 . 0 0 "[ . 1 . 2 . 3 .]" 1
801 1 62 CYS HA 1 64 GLY H . . 6.000 3.708 3.054 4.651 . 0 0 "[ . 1 . 2 . 3 .]" 1
802 1 62 CYS HA 1 65 CYS H . . 6.500 4.968 4.359 6.232 . 0 0 "[ . 1 . 2 . 3 .]" 1
803 1 62 CYS HB2 1 63 GLY H . . 4.000 2.606 2.177 3.834 . 0 0 "[ . 1 . 2 . 3 .]" 1
804 1 62 CYS HB3 1 63 GLY H . . 4.400 2.137 1.997 3.059 . 0 0 "[ . 1 . 2 . 3 .]" 1
805 1 62 CYS HB3 1 63 GLY HA3 . . 5.600 4.642 3.718 4.880 . 0 0 "[ . 1 . 2 . 3 .]" 1
806 1 63 GLY H 1 64 GLY H . . 3.700 3.292 2.512 3.588 . 0 0 "[ . 1 . 2 . 3 .]" 1
807 1 63 GLY H 1 64 GLY HA2 . . 5.900 5.623 5.230 5.847 . 0 0 "[ . 1 . 2 . 3 .]" 1
808 1 63 GLY H 1 65 CYS H . . 5.400 4.151 3.475 4.962 . 0 0 "[ . 1 . 2 . 3 .]" 1
809 1 63 GLY H 1 66 HIS H . . 6.500 4.165 3.658 5.309 . 0 0 "[ . 1 . 2 . 3 .]" 1
810 1 63 GLY H 1 68 LYS H . . 5.800 5.343 4.283 5.845 0.045 22 0 "[ . 1 . 2 . 3 .]" 1
811 1 63 GLY HA2 1 66 HIS H . . 4.600 4.507 3.937 5.075 0.475 22 0 "[ . 1 . 2 . 3 .]" 1
812 1 63 GLY HA3 1 64 GLY H . . 4.900 2.844 2.517 3.572 . 0 0 "[ . 1 . 2 . 3 .]" 1
813 1 64 GLY H 1 65 CYS H . . 4.100 3.071 2.064 3.516 . 0 0 "[ . 1 . 2 . 3 .]" 1
814 1 64 GLY H 1 65 CYS HB2 . . 6.500 5.419 3.518 5.937 . 0 0 "[ . 1 . 2 . 3 .]" 1
815 1 64 GLY H 1 66 HIS H . . 4.800 4.607 3.008 4.848 0.048 24 0 "[ . 1 . 2 . 3 .]" 1
816 1 64 GLY HA2 1 65 CYS H . . 4.300 3.532 3.039 3.574 . 0 0 "[ . 1 . 2 . 3 .]" 1
817 1 64 GLY HA3 1 65 CYS H . . 4.800 2.725 2.428 3.439 . 0 0 "[ . 1 . 2 . 3 .]" 1
818 1 65 CYS H 1 65 CYS HB2 . . 4.100 2.608 2.453 2.976 . 0 0 "[ . 1 . 2 . 3 .]" 1
819 1 65 CYS H 1 65 CYS HB3 . . 4.100 3.716 3.555 3.989 . 0 0 "[ . 1 . 2 . 3 .]" 1
820 1 65 CYS H 1 66 HIS H . . 4.100 2.181 2.055 2.373 . 0 0 "[ . 1 . 2 . 3 .]" 1
821 1 65 CYS H 1 66 HIS HA . . 6.500 4.846 4.416 5.047 . 0 0 "[ . 1 . 2 . 3 .]" 1
822 1 65 CYS H 1 66 HIS HB3 . . 5.800 5.637 5.195 5.844 0.044 5 0 "[ . 1 . 2 . 3 .]" 1
823 1 65 CYS H 1 67 ILE QG . . 7.000 6.040 4.391 6.273 . 0 0 "[ . 1 . 2 . 3 .]" 1
824 1 65 CYS HA 1 66 HIS H . . 5.800 3.584 3.504 3.620 . 0 0 "[ . 1 . 2 . 3 .]" 1
825 1 65 CYS HB2 1 66 HIS H . . 4.900 2.412 2.041 2.884 . 0 0 "[ . 1 . 2 . 3 .]" 1
826 1 65 CYS HB3 1 66 HIS H . . 3.500 3.692 3.008 4.078 0.578 29 1 "[ . 1 . 2 . +3 .]" 1
827 1 66 HIS H 1 66 HIS HD1 . . 6.500 4.490 4.103 4.829 . 0 0 "[ . 1 . 2 . 3 .]" 1
828 1 66 HIS H 1 67 ILE H . . 4.800 4.399 2.580 4.599 . 0 0 "[ . 1 . 2 . 3 .]" 1
829 1 66 HIS HA 1 66 HIS HD1 . . 4.400 2.832 2.425 3.214 . 0 0 "[ . 1 . 2 . 3 .]" 1
830 1 66 HIS HA 1 67 ILE H . . 3.500 2.268 2.187 3.509 0.009 24 0 "[ . 1 . 2 . 3 .]" 1
831 1 66 HIS HA 1 67 ILE HA . . 6.500 4.526 4.442 5.344 . 0 0 "[ . 1 . 2 . 3 .]" 1
832 1 66 HIS HA 1 67 ILE HB . . 6.200 4.756 4.562 5.150 . 0 0 "[ . 1 . 2 . 3 .]" 1
833 1 66 HIS HD1 1 67 ILE H . . 6.500 4.671 4.163 5.710 . 0 0 "[ . 1 . 2 . 3 .]" 1
834 1 67 ILE H 1 67 ILE HB . . 3.800 2.594 2.481 3.522 . 0 0 "[ . 1 . 2 . 3 .]" 1
835 1 67 ILE H 1 67 ILE MD . . 5.800 2.902 1.830 4.016 . 0 0 "[ . 1 . 2 . 3 .]" 1
836 1 67 ILE H 1 68 LYS H . . 5.100 3.801 3.258 4.456 . 0 0 "[ . 1 . 2 . 3 .]" 1
837 1 67 ILE HA 1 68 LYS H . . 3.000 2.404 2.048 2.717 . 0 0 "[ . 1 . 2 . 3 .]" 1
838 1 67 ILE HB 1 68 LYS H . . 4.600 4.506 4.404 4.609 0.009 24 0 "[ . 1 . 2 . 3 .]" 1
839 1 67 ILE MD 1 68 LYS H . . 6.100 4.325 3.940 5.179 . 0 0 "[ . 1 . 2 . 3 .]" 1
840 1 67 ILE QG 1 68 LYS H . . 5.600 4.795 4.081 4.992 . 0 0 "[ . 1 . 2 . 3 .]" 1
841 1 67 ILE MG 1 68 LYS H . . 4.900 3.825 3.227 4.126 . 0 0 "[ . 1 . 2 . 3 .]" 1
842 1 68 LYS H 1 68 LYS HA . . 2.900 2.740 2.218 2.962 0.062 19 0 "[ . 1 . 2 . 3 .]" 1
843 1 68 LYS H 1 68 LYS QD . . 5.600 4.569 3.706 5.077 . 0 0 "[ . 1 . 2 . 3 .]" 1
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