NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
423944 |
2fk4   |
6407 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2fk4
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 822
_Distance_constraint_stats_list.Viol_count 900
_Distance_constraint_stats_list.Viol_total 3649.637
_Distance_constraint_stats_list.Viol_max 2.667
_Distance_constraint_stats_list.Viol_rms 0.1764
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0444
_Distance_constraint_stats_list.Viol_average_violations_only 0.4055
_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 3 MET 2.870 0.332 6 0 "[ . 1]"
1 4 SER 5.457 0.485 8 0 "[ . 1]"
1 5 TYR 8.299 0.485 8 0 "[ . 1]"
1 6 SER 6.036 0.553 4 3 "[ -+. *1]"
1 7 LEU 7.479 0.445 6 0 "[ . 1]"
1 8 TYR 31.295 1.295 6 10 [-****+****]
1 9 GLY 26.523 1.328 10 10 [*******-*+]
1 10 THR 1.700 1.060 2 1 "[ + . 1]"
1 11 THR 3.512 0.586 9 4 "[ . *-+*]"
1 12 LEU 16.011 1.328 10 9 "[ **-*****+]"
1 13 GLU 0.339 0.339 2 0 "[ . 1]"
1 14 GLN 1.229 0.362 4 0 "[ . 1]"
1 15 GLN 2.809 0.308 8 0 "[ . 1]"
1 16 TYR 4.611 0.475 6 0 "[ . 1]"
1 17 ASN 7.803 1.025 9 6 "[* .-**+*]"
1 18 LYS 21.601 2.667 4 9 "[-**+**** *]"
1 19 PRO 6.754 0.668 1 10 [+*-*******]
1 20 LEU 5.177 0.475 6 0 "[ . 1]"
1 21 SER 5.725 1.025 9 6 "[* .-**+*]"
1 22 ASP 39.105 2.667 4 10 [***+******]
1 23 LEU 1.620 0.279 2 0 "[ . 1]"
1 24 LEU 14.308 1.069 4 6 "[*-*+.* *1]"
1 25 ILE 9.945 1.069 4 3 "[* +. *1]"
1 26 ARG 9.919 0.665 5 1 "[ + 1]"
1 27 CYS 19.342 1.284 10 8 "[*** ** **+]"
1 28 ILE 45.659 1.438 6 10 [*****+***-]
1 29 ASN 8.612 0.719 6 2 "[ -+ 1]"
1 30 CYS 11.075 1.022 9 8 "[*** -* *+*]"
1 31 GLN 32.582 1.489 8 10 [*******+*-]
1 32 LYS 2.106 0.520 5 1 "[ + 1]"
1 33 PRO 5.198 0.665 5 1 "[ + 1]"
1 34 LEU 21.293 0.765 8 8 "[*** -* +**]"
1 35 SER 9.984 0.541 7 1 "[ . + 1]"
1 36 PRO 15.656 0.517 7 1 "[ . + 1]"
1 37 GLU 8.512 0.746 3 8 "[*-+ ** ***]"
1 38 GLU 4.375 0.515 5 1 "[ + 1]"
1 39 LYS 16.780 0.541 7 1 "[ . + 1]"
1 40 GLN 7.386 0.511 10 1 "[ . +]"
1 41 ARG 2.022 0.310 9 0 "[ . 1]"
1 42 HIS 15.901 1.200 8 10 [*-*****+**]
1 43 LEU 5.817 0.399 9 0 "[ . 1]"
1 44 ASP 7.717 0.604 6 3 "[ -.+ *]"
1 45 LYS 10.644 1.122 3 6 "[**+-. **1]"
1 46 LYS 27.752 1.295 6 10 [***-*+****]
1 47 GLN 3.481 1.060 6 1 "[ .+ 1]"
1 48 ARG 28.756 1.200 8 10 [**-****+**]
1 49 PHE 29.855 1.214 4 10 [***+*****-]
1 50 HIS 8.689 1.062 2 6 "[ + .****-]"
1 51 ASN 2.566 0.253 10 0 "[ . 1]"
1 52 ILE 3.254 0.397 3 0 "[ . 1]"
1 53 ARG 0.322 0.322 1 0 "[ . 1]"
1 54 GLY 0.862 0.322 1 0 "[ . 1]"
1 55 ARG 0.865 0.216 2 0 "[ . 1]"
1 56 TRP 18.808 0.553 4 3 "[ -+. *1]"
1 57 THR 6.622 1.041 4 3 "[ +. *-1]"
1 58 GLY 1.187 0.240 5 0 "[ . 1]"
1 59 ARG 81.633 1.489 8 10 [****-**+**]
1 60 CYS 14.525 0.716 1 9 "[+**-*** **]"
1 61 MET 1.023 0.426 7 0 "[ . 1]"
1 62 SER 0.000 0.000 . 0 "[ . 1]"
1 63 CYS 0.000 0.000 . 0 "[ . 1]"
1 64 SER 13.774 1.199 9 10 [***-****+*]
1 65 ARG 0.000 0.000 . 0 "[ . 1]"
1 66 SER 0.000 0.000 . 0 "[ . 1]"
1 67 SER 0.000 0.000 . 0 "[ . 1]"
1 68 ARG 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 3 MET HA 1 4 SER H 5.000 . 6.000 3.558 3.524 3.605 . 0 0 "[ . 1]" 1
2 1 3 MET HA 1 5 TYR H 5.000 . 6.000 4.604 4.268 6.332 0.332 6 0 "[ . 1]" 1
3 1 3 MET HA 1 5 TYR QD 6.000 . 7.010 7.141 5.778 7.338 0.328 9 0 "[ . 1]" 1
4 1 4 SER HA 1 5 TYR H 5.000 . 6.000 3.468 2.266 3.638 . 0 0 "[ . 1]" 1
5 1 4 SER HA 1 5 TYR QD 5.000 . 6.010 5.487 3.443 5.971 . 0 0 "[ . 1]" 1
6 1 4 SER QB 1 5 TYR H 5.000 . 7.000 2.547 2.297 3.190 . 0 0 "[ . 1]" 1
7 1 4 SER QB 1 5 TYR QD 5.000 . 6.610 4.810 2.827 5.162 . 0 0 "[ . 1]" 1
8 1 4 SER QB 1 5 TYR QE 5.000 . 6.610 6.605 4.178 7.095 0.485 8 0 "[ . 1]" 1
9 1 4 SER QB 1 52 ILE MD 4.450 . 5.460 5.009 2.454 5.857 0.397 3 0 "[ . 1]" 1
10 1 4 SER QB 1 52 ILE HG13 5.000 . 5.990 5.712 5.085 6.201 0.211 2 0 "[ . 1]" 1
11 1 5 TYR HA 1 6 SER H 2.500 . 3.500 2.339 2.262 2.478 . 0 0 "[ . 1]" 1
12 1 5 TYR HB3 1 6 SER H 5.000 . 6.000 3.945 3.845 4.075 . 0 0 "[ . 1]" 1
13 1 5 TYR HB2 1 6 SER H 5.000 . 6.000 3.841 2.537 4.250 . 0 0 "[ . 1]" 1
14 1 5 TYR QD 1 6 SER H 5.000 . 6.010 3.154 2.783 3.393 . 0 0 "[ . 1]" 1
15 1 5 TYR QE 1 6 SER H 5.000 . 6.010 4.165 3.760 4.975 . 0 0 "[ . 1]" 1
16 1 5 TYR QD 1 51 ASN H 5.000 . 6.010 4.249 3.980 4.672 . 0 0 "[ . 1]" 1
17 1 5 TYR HB3 1 51 ASN H 5.000 . 6.000 4.601 4.089 6.216 0.216 5 0 "[ . 1]" 1
18 1 5 TYR HB2 1 51 ASN H 5.000 . 6.000 5.624 5.492 5.812 . 0 0 "[ . 1]" 1
19 1 6 SER HA 1 7 LEU H 2.500 . 3.500 2.343 2.283 2.401 . 0 0 "[ . 1]" 1
20 1 6 SER H 1 7 LEU H 4.500 . 5.500 4.439 4.392 4.488 . 0 0 "[ . 1]" 1
21 1 6 SER HB3 1 7 LEU H 5.000 . 6.000 3.698 2.795 4.036 . 0 0 "[ . 1]" 1
22 1 6 SER HB2 1 7 LEU H 5.000 . 6.000 3.041 2.560 4.043 . 0 0 "[ . 1]" 1
23 1 6 SER HA 1 50 HIS QB 5.000 . 5.990 4.251 3.874 4.589 . 0 0 "[ . 1]" 1
24 1 6 SER HA 1 56 TRP HE3 5.000 . 5.990 6.010 5.773 6.319 0.329 6 0 "[ . 1]" 1
25 1 6 SER HA 1 56 TRP HH2 5.000 . 6.000 3.110 2.795 3.604 . 0 0 "[ . 1]" 1
26 1 6 SER HA 1 56 TRP HZ2 5.000 . 6.000 4.006 3.770 4.160 . 0 0 "[ . 1]" 1
27 1 6 SER HA 1 56 TRP HZ3 5.000 . 6.000 4.439 4.037 4.938 . 0 0 "[ . 1]" 1
28 1 6 SER HB3 1 56 TRP HZ2 5.000 . 6.000 6.360 5.990 6.553 0.553 4 1 "[ +. 1]" 1
29 1 6 SER HB2 1 56 TRP HZ2 5.000 . 6.000 6.121 5.823 6.547 0.547 9 2 "[ - . +1]" 1
30 1 5 TYR QE 1 7 LEU HA 5.000 . 6.010 4.357 3.803 5.245 . 0 0 "[ . 1]" 1
31 1 5 TYR QD 1 7 LEU HB2 5.000 . 6.010 5.403 4.044 6.272 0.262 7 0 "[ . 1]" 1
32 1 5 TYR QE 1 7 LEU HB2 5.000 . 6.010 4.506 2.838 5.502 . 0 0 "[ . 1]" 1
33 1 5 TYR QD 1 7 LEU MD1 5.000 . 6.110 4.607 3.976 4.919 . 0 0 "[ . 1]" 1
34 1 5 TYR QE 1 7 LEU MD1 5.000 . 6.110 3.238 2.376 3.676 . 0 0 "[ . 1]" 1
35 1 5 TYR QD 1 7 LEU MD2 4.450 . 6.200 4.348 2.475 5.959 . 0 0 "[ . 1]" 1
36 1 5 TYR QE 1 7 LEU MD2 3.700 . 4.910 3.099 1.928 4.860 . 0 0 "[ . 1]" 1
37 1 7 LEU QD 1 15 GLN H 5.000 . 5.990 5.115 4.393 5.962 . 0 0 "[ . 1]" 1
38 1 7 LEU QD 1 16 TYR QD 5.000 . 6.110 2.512 2.188 3.007 . 0 0 "[ . 1]" 1
39 1 7 LEU QD 1 16 TYR QE 5.000 . 6.110 2.806 2.236 3.255 . 0 0 "[ . 1]" 1
40 1 7 LEU QD 1 50 HIS H 5.000 . 5.990 6.216 6.080 6.295 0.305 5 0 "[ . 1]" 1
41 1 7 LEU HG 1 56 TRP HZ2 5.000 . 6.000 3.328 2.060 5.143 . 0 0 "[ . 1]" 1
42 1 7 LEU HG 1 56 TRP HZ3 5.000 . 6.000 5.389 4.580 6.445 0.445 6 0 "[ . 1]" 1
43 1 7 LEU HB2 1 56 TRP HZ2 5.000 . 6.000 3.317 2.147 4.549 . 0 0 "[ . 1]" 1
44 1 7 LEU HB2 1 56 TRP HZ3 5.000 . 6.000 4.700 4.454 5.521 . 0 0 "[ . 1]" 1
45 1 7 LEU MD2 1 56 TRP HE1 6.000 . 7.010 4.992 4.197 5.610 . 0 0 "[ . 1]" 1
46 1 7 LEU MD2 1 56 TRP HZ2 4.050 . 5.550 3.332 2.679 3.641 . 0 0 "[ . 1]" 1
47 1 7 LEU MD2 1 56 TRP HZ3 5.000 . 5.990 5.549 4.659 6.261 0.271 5 0 "[ . 1]" 1
48 1 15 GLN HA 1 16 TYR H 3.500 . 4.500 3.537 3.513 3.575 . 0 0 "[ . 1]" 1
49 1 15 GLN H 1 16 TYR H 3.000 . 4.000 2.651 2.583 2.753 . 0 0 "[ . 1]" 1
50 1 15 GLN H 1 16 TYR QD 5.000 . 6.010 3.791 3.286 4.560 . 0 0 "[ . 1]" 1
51 1 15 GLN H 1 16 TYR QE 5.000 . 6.010 5.344 4.816 6.028 0.018 1 0 "[ . 1]" 1
52 1 15 GLN QB 1 16 TYR QE 5.000 . 6.110 3.389 3.197 3.656 . 0 0 "[ . 1]" 1
53 1 15 GLN HB3 1 16 TYR H 5.000 . 6.000 3.063 2.397 3.683 . 0 0 "[ . 1]" 1
54 1 15 GLN HB2 1 16 TYR H 5.000 . 6.000 3.176 2.570 3.774 . 0 0 "[ . 1]" 1
55 1 15 GLN HG3 1 16 TYR H 5.000 . 6.000 4.471 4.183 4.790 . 0 0 "[ . 1]" 1
56 1 15 GLN HG3 1 16 TYR QD 5.000 . 6.010 4.774 4.061 5.682 . 0 0 "[ . 1]" 1
57 1 15 GLN HG3 1 16 TYR QE 5.000 . 6.010 5.465 4.655 6.059 0.049 3 0 "[ . 1]" 1
58 1 15 GLN HG2 1 16 TYR H 5.000 . 6.000 4.372 3.677 4.968 . 0 0 "[ . 1]" 1
59 1 15 GLN HG2 1 16 TYR QD 5.000 . 6.010 4.495 2.428 5.552 . 0 0 "[ . 1]" 1
60 1 15 GLN HG2 1 16 TYR QE 5.000 . 6.010 5.191 3.171 6.224 0.214 6 0 "[ . 1]" 1
61 1 15 GLN HB3 1 17 ASN H 5.000 . 6.000 5.075 4.690 5.447 . 0 0 "[ . 1]" 1
62 1 15 GLN HG3 1 17 ASN H 5.000 . 6.000 5.965 5.721 6.223 0.223 9 0 "[ . 1]" 1
63 1 15 GLN HG2 1 17 ASN H 5.000 . 6.000 5.874 5.407 6.308 0.308 8 0 "[ . 1]" 1
64 1 7 LEU MD1 1 16 TYR QB 5.000 . 5.990 2.950 2.040 4.589 . 0 0 "[ . 1]" 1
65 1 7 LEU MD2 1 16 TYR QB 5.000 . 5.990 3.344 2.110 5.143 . 0 0 "[ . 1]" 1
66 1 16 TYR HA 1 17 ASN H 3.500 . 4.300 3.495 3.439 3.515 . 0 0 "[ . 1]" 1
67 1 16 TYR HB3 1 17 ASN H 5.000 . 6.000 3.821 3.677 3.948 . 0 0 "[ . 1]" 1
68 1 16 TYR HB2 1 17 ASN H 5.000 . 6.000 2.944 2.789 3.194 . 0 0 "[ . 1]" 1
69 1 16 TYR QD 1 17 ASN H 5.000 . 6.010 4.147 3.971 4.328 . 0 0 "[ . 1]" 1
70 1 14 GLN HA 1 16 TYR H 4.500 . 5.500 4.349 4.210 4.710 . 0 0 "[ . 1]" 1
71 1 14 GLN HA 1 17 ASN H 3.500 . 4.500 3.106 2.860 3.406 . 0 0 "[ . 1]" 1
72 1 13 GLU H 1 15 GLN H 4.200 . 5.200 4.635 4.477 4.776 . 0 0 "[ . 1]" 1
73 1 14 GLN H 1 15 GLN H 3.000 . 4.000 2.904 2.751 2.980 . 0 0 "[ . 1]" 1
74 1 13 GLU HA 1 16 TYR H 5.000 . 6.000 3.301 2.887 3.662 . 0 0 "[ . 1]" 1
75 1 13 GLU H 1 14 GLN H 3.000 . 4.000 2.695 2.554 2.866 . 0 0 "[ . 1]" 1
76 1 16 TYR H 1 18 LYS H 4.200 . 5.200 4.691 4.594 4.777 . 0 0 "[ . 1]" 1
77 1 17 ASN H 1 18 LYS H 3.000 . 4.000 3.008 2.961 3.073 . 0 0 "[ . 1]" 1
78 1 14 GLN HA 1 15 GLN H 3.500 . 4.300 3.591 3.555 3.617 . 0 0 "[ . 1]" 1
79 1 16 TYR HA 1 23 LEU QD 5.000 . 5.990 2.300 1.954 2.615 . 0 0 "[ . 1]" 1
80 1 16 TYR HB3 1 23 LEU QD 4.450 . 5.950 2.309 2.018 2.638 . 0 0 "[ . 1]" 1
81 1 16 TYR HB2 1 23 LEU QD 4.450 . 5.950 3.601 3.276 3.895 . 0 0 "[ . 1]" 1
82 1 16 TYR QE 1 56 TRP HE1 4.050 . 5.550 3.552 2.435 3.820 . 0 0 "[ . 1]" 1
83 1 15 GLN H 1 17 ASN H 4.500 . 5.500 3.878 3.797 3.971 . 0 0 "[ . 1]" 1
84 1 16 TYR H 1 17 ASN H 3.000 . 4.000 2.551 2.501 2.600 . 0 0 "[ . 1]" 1
85 1 22 ASP HA 1 23 LEU H 3.700 . 4.500 3.537 3.511 3.573 . 0 0 "[ . 1]" 1
86 1 22 ASP H 1 23 LEU H 3.700 . 4.500 2.634 2.537 2.764 . 0 0 "[ . 1]" 1
87 1 22 ASP HB3 1 23 LEU H 5.000 . 6.000 3.578 2.521 3.788 . 0 0 "[ . 1]" 1
88 1 22 ASP HB2 1 23 LEU H 5.000 . 6.000 2.840 2.677 3.686 . 0 0 "[ . 1]" 1
89 1 22 ASP QB 1 25 ILE H 6.000 . 7.500 7.438 6.635 8.030 0.530 1 2 "[+ -. 1]" 1
90 1 16 TYR H 1 23 LEU QD 5.000 . 5.990 4.355 3.914 4.535 . 0 0 "[ . 1]" 1
91 1 16 TYR QD 1 23 LEU QD 5.000 . 6.110 2.078 1.875 2.796 0.025 2 0 "[ . 1]" 1
92 1 16 TYR QE 1 23 LEU QD 5.000 . 6.110 3.009 2.685 3.610 . 0 0 "[ . 1]" 1
93 1 22 ASP H 1 23 LEU HA 5.000 . 6.000 5.281 5.218 5.351 . 0 0 "[ . 1]" 1
94 1 22 ASP H 1 23 LEU HG 5.000 . 6.000 4.095 3.964 4.230 . 0 0 "[ . 1]" 1
95 1 22 ASP H 1 23 LEU QD 5.000 . 5.990 4.461 4.386 4.571 . 0 0 "[ . 1]" 1
96 1 23 LEU HG 1 25 ILE MD 5.000 . 5.990 4.999 4.603 5.916 . 0 0 "[ . 1]" 1
97 1 23 LEU HB3 1 25 ILE MD 5.000 . 5.990 3.605 3.011 4.736 . 0 0 "[ . 1]" 1
98 1 23 LEU QD 1 25 ILE MD 5.000 . 6.010 3.610 3.224 4.421 . 0 0 "[ . 1]" 1
99 1 23 LEU QD 1 56 TRP HD1 6.000 . 7.010 4.544 4.078 5.543 . 0 0 "[ . 1]" 1
100 1 23 LEU QD 1 56 TRP HE1 6.000 . 7.010 3.719 2.920 4.458 . 0 0 "[ . 1]" 1
101 1 23 LEU QD 1 56 TRP HH2 6.000 . 6.990 6.633 5.981 7.040 0.050 8 0 "[ . 1]" 1
102 1 23 LEU H 1 25 ILE MD 5.000 . 5.990 4.876 4.469 5.835 . 0 0 "[ . 1]" 1
103 1 23 LEU QD 1 25 ILE HG12 5.000 . 6.010 4.770 4.234 5.214 . 0 0 "[ . 1]" 1
104 1 23 LEU QD 1 25 ILE HG13 5.000 . 6.010 5.127 4.432 5.815 . 0 0 "[ . 1]" 1
105 1 25 ILE HA 1 26 ARG H 3.700 . 4.500 2.197 2.125 2.295 . 0 0 "[ . 1]" 1
106 1 25 ILE HB 1 26 ARG H 5.000 . 6.000 4.187 4.134 4.286 . 0 0 "[ . 1]" 1
107 1 25 ILE MD 1 26 ARG H 5.000 . 5.990 3.641 3.513 3.733 . 0 0 "[ . 1]" 1
108 1 25 ILE HG13 1 26 ARG H 5.000 . 6.000 5.477 5.354 5.593 . 0 0 "[ . 1]" 1
109 1 25 ILE MG 1 26 ARG H 5.000 . 5.990 2.579 2.406 2.739 . 0 0 "[ . 1]" 1
110 1 25 ILE MG 1 49 PHE HZ 5.000 . 6.200 3.157 1.962 4.287 . 0 0 "[ . 1]" 1
111 1 25 ILE MG 1 49 PHE QD 5.000 . 6.200 5.495 4.111 6.513 0.313 9 0 "[ . 1]" 1
112 1 25 ILE MG 1 49 PHE QE 5.000 . 6.200 3.662 2.229 4.710 . 0 0 "[ . 1]" 1
113 1 25 ILE MD 1 49 PHE HZ 5.000 . 5.990 3.826 2.889 4.793 . 0 0 "[ . 1]" 1
114 1 25 ILE MD 1 49 PHE QD 4.450 . 5.950 4.935 3.956 5.726 . 0 0 "[ . 1]" 1
115 1 25 ILE MD 1 56 TRP H 5.000 . 5.990 4.808 4.010 5.649 . 0 0 "[ . 1]" 1
116 1 25 ILE MD 1 56 TRP HD1 5.000 . 6.010 2.737 2.105 3.241 . 0 0 "[ . 1]" 1
117 1 25 ILE MD 1 56 TRP HE3 5.000 . 6.010 4.300 3.247 4.871 . 0 0 "[ . 1]" 1
118 1 25 ILE MD 1 56 TRP HZ3 5.000 . 5.990 5.569 3.915 6.242 0.252 9 0 "[ . 1]" 1
119 1 25 ILE HG13 1 56 TRP HB3 5.000 . 6.000 5.653 5.196 6.172 0.172 9 0 "[ . 1]" 1
120 1 25 ILE HG13 1 56 TRP HB2 5.000 . 6.000 5.611 4.795 6.323 0.323 1 0 "[ . 1]" 1
121 1 25 ILE HG13 1 56 TRP HD1 5.000 . 5.990 5.753 5.000 6.259 0.269 6 0 "[ . 1]" 1
122 1 25 ILE HG12 1 56 TRP HB3 5.000 . 6.000 5.724 5.333 6.176 0.176 2 0 "[ . 1]" 1
123 1 25 ILE HG12 1 56 TRP HD1 5.000 . 5.990 5.070 4.524 5.543 . 0 0 "[ . 1]" 1
124 1 25 ILE MG 1 56 TRP H 5.000 . 5.990 5.220 4.119 5.937 . 0 0 "[ . 1]" 1
125 1 25 ILE MG 1 56 TRP HB3 5.000 . 5.990 3.343 2.897 3.883 . 0 0 "[ . 1]" 1
126 1 25 ILE MG 1 56 TRP HD1 5.000 . 6.010 5.047 4.368 5.851 . 0 0 "[ . 1]" 1
127 1 25 ILE MD 1 57 THR H 5.000 . 5.990 5.438 4.795 5.985 . 0 0 "[ . 1]" 1
128 1 25 ILE H 1 26 ARG H 5.000 . 6.000 4.383 4.268 4.457 . 0 0 "[ . 1]" 1
129 1 26 ARG HA 1 27 CYS H 3.500 . 4.500 2.432 2.246 2.579 . 0 0 "[ . 1]" 1
130 1 26 ARG HA 1 27 CYS HB3 5.000 . 6.000 5.668 5.483 5.805 . 0 0 "[ . 1]" 1
131 1 26 ARG HA 1 27 CYS HB2 5.000 . 6.000 4.374 4.063 4.570 . 0 0 "[ . 1]" 1
132 1 26 ARG HB3 1 27 CYS H 3.010 . 4.510 2.792 2.115 3.627 . 0 0 "[ . 1]" 1
133 1 26 ARG HB2 1 27 CYS H 3.010 . 4.510 3.796 3.437 4.085 . 0 0 "[ . 1]" 1
134 1 26 ARG HG3 1 27 CYS H 5.000 . 6.000 4.019 2.793 5.026 . 0 0 "[ . 1]" 1
135 1 26 ARG HG2 1 27 CYS H 3.700 . 4.680 3.046 1.754 4.096 0.146 10 0 "[ . 1]" 1
136 1 26 ARG HB3 1 29 ASN H 5.000 . 6.000 6.282 6.055 6.466 0.466 1 0 "[ . 1]" 1
137 1 26 ARG HD3 1 31 GLN HB3 5.000 . 6.000 2.829 2.146 3.695 . 0 0 "[ . 1]" 1
138 1 26 ARG HD3 1 31 GLN HB2 5.000 . 6.000 4.263 3.661 5.387 . 0 0 "[ . 1]" 1
139 1 26 ARG HD3 1 31 GLN HG3 5.000 . 6.000 4.582 3.624 5.132 . 0 0 "[ . 1]" 1
140 1 26 ARG HD3 1 31 GLN HG2 5.000 . 6.000 5.284 4.487 6.111 0.111 7 0 "[ . 1]" 1
141 1 26 ARG HD2 1 31 GLN HB3 5.000 . 6.000 3.413 2.183 4.572 . 0 0 "[ . 1]" 1
142 1 26 ARG HD2 1 31 GLN HB2 5.000 . 6.000 5.012 3.933 6.138 0.138 3 0 "[ . 1]" 1
143 1 26 ARG HD2 1 31 GLN HG3 5.000 . 6.000 4.603 2.560 5.782 . 0 0 "[ . 1]" 1
144 1 26 ARG HD2 1 31 GLN HG2 5.000 . 6.000 5.445 3.989 6.278 0.278 5 0 "[ . 1]" 1
145 1 26 ARG QB 1 31 GLN H 5.000 . 6.000 4.726 3.738 6.274 0.274 4 0 "[ . 1]" 1
146 1 26 ARG HD3 1 31 GLN QE 5.000 . 6.000 4.885 4.212 5.423 . 0 0 "[ . 1]" 1
147 1 26 ARG HD2 1 31 GLN QE 5.000 . 6.000 4.564 3.696 5.431 . 0 0 "[ . 1]" 1
148 1 26 ARG QG 1 31 GLN H 5.000 . 6.000 5.017 3.475 6.223 0.223 2 0 "[ . 1]" 1
149 1 26 ARG QG 1 31 GLN QE 5.000 . 6.000 4.673 3.369 5.596 . 0 0 "[ . 1]" 1
150 1 26 ARG HA 1 33 PRO QB 6.000 . 7.000 5.659 4.819 6.835 . 0 0 "[ . 1]" 1
151 1 26 ARG HA 1 33 PRO QG 6.000 . 7.000 6.233 5.408 7.269 0.269 1 0 "[ . 1]" 1
152 1 26 ARG HA 1 34 LEU QD 5.000 . 5.990 2.899 2.126 4.140 . 0 0 "[ . 1]" 1
153 1 26 ARG HA 1 34 LEU H 5.000 . 6.110 3.725 3.224 4.679 . 0 0 "[ . 1]" 1
154 1 26 ARG HG3 1 34 LEU H 5.000 . 6.000 4.925 3.604 6.020 0.020 5 0 "[ . 1]" 1
155 1 26 ARG HG2 1 34 LEU H 5.000 . 6.000 4.844 3.557 5.984 . 0 0 "[ . 1]" 1
156 1 26 ARG H 1 27 CYS H 5.000 . 6.000 4.380 4.244 4.463 . 0 0 "[ . 1]" 1
157 1 26 ARG HG2 1 27 CYS HB2 5.000 . 6.000 4.690 2.912 6.024 0.024 9 0 "[ . 1]" 1
158 1 27 CYS HA 1 29 ASN H 5.000 . 6.000 3.781 3.629 3.880 . 0 0 "[ . 1]" 1
159 1 27 CYS HA 1 29 ASN QD 5.000 . 6.000 5.826 5.720 5.895 . 0 0 "[ . 1]" 1
160 1 27 CYS HB3 1 29 ASN H 5.010 . 6.510 2.226 1.917 2.469 . 0 0 "[ . 1]" 1
161 1 27 CYS HB3 1 29 ASN QD 5.000 . 6.000 4.169 3.761 4.659 . 0 0 "[ . 1]" 1
162 1 27 CYS HB2 1 29 ASN H 5.010 . 6.510 3.885 3.363 4.158 . 0 0 "[ . 1]" 1
163 1 27 CYS H 1 30 CYS H 5.000 . 6.000 4.813 4.121 5.354 . 0 0 "[ . 1]" 1
164 1 27 CYS HB2 1 30 CYS HB2 5.000 . 6.000 2.363 2.041 2.948 . 0 0 "[ . 1]" 1
165 1 27 CYS H 1 31 GLN H 4.450 . 5.950 3.904 2.953 4.690 . 0 0 "[ . 1]" 1
166 1 27 CYS HB3 1 31 GLN H 3.700 . 4.500 2.928 1.879 4.619 0.119 9 0 "[ . 1]" 1
167 1 27 CYS HB2 1 31 GLN H 3.700 . 4.500 3.030 2.163 3.901 . 0 0 "[ . 1]" 1
168 1 27 CYS HB2 1 31 GLN HB2 5.000 . 6.000 5.493 5.046 5.798 . 0 0 "[ . 1]" 1
169 1 27 CYS HB2 1 31 GLN HG3 5.000 . 6.000 6.215 5.163 6.539 0.539 2 1 "[ + . 1]" 1
170 1 27 CYS HB2 1 31 GLN HG2 5.000 . 6.000 5.409 4.894 6.413 0.413 1 0 "[ . 1]" 1
171 1 27 CYS H 1 32 LYS H 5.000 . 6.000 4.003 2.740 4.995 . 0 0 "[ . 1]" 1
172 1 27 CYS HB3 1 32 LYS H 4.410 . 5.910 4.714 3.466 6.239 0.329 9 0 "[ . 1]" 1
173 1 27 CYS HB2 1 32 LYS H 4.450 . 5.450 3.545 2.087 5.189 . 0 0 "[ . 1]" 1
174 1 27 CYS H 1 34 LEU H 5.000 . 6.000 5.186 4.981 5.365 . 0 0 "[ . 1]" 1
175 1 27 CYS HA 1 34 LEU QD 4.450 . 6.450 3.058 2.223 3.365 . 0 0 "[ . 1]" 1
176 1 27 CYS HB3 1 34 LEU QD 4.450 . 5.950 4.269 3.323 4.688 . 0 0 "[ . 1]" 1
177 1 27 CYS HB2 1 34 LEU QD 4.450 . 5.950 3.375 2.302 3.827 . 0 0 "[ . 1]" 1
178 1 27 CYS QB 1 61 MET H 6.000 . 7.000 6.396 5.965 6.744 . 0 0 "[ . 1]" 1
179 1 29 ASN HA 1 30 CYS H 3.700 . 4.700 3.534 3.143 3.593 . 0 0 "[ . 1]" 1
180 1 29 ASN H 1 30 CYS H 3.010 . 4.510 2.191 1.927 2.531 . 0 0 "[ . 1]" 1
181 1 29 ASN HB3 1 30 CYS H 3.010 . 4.510 3.337 2.881 4.243 . 0 0 "[ . 1]" 1
182 1 29 ASN HB3 1 30 CYS QB 5.000 . 6.000 5.521 5.250 5.746 . 0 0 "[ . 1]" 1
183 1 29 ASN HB2 1 30 CYS H 3.010 . 4.510 3.980 3.737 4.601 0.091 7 0 "[ . 1]" 1
184 1 29 ASN HB2 1 30 CYS QB 5.000 . 6.000 5.891 5.750 5.998 . 0 0 "[ . 1]" 1
185 1 29 ASN HB3 1 31 GLN QE 5.000 . 6.000 4.304 3.667 5.288 . 0 0 "[ . 1]" 1
186 1 29 ASN HB2 1 63 CYS QB 5.000 . 6.000 5.815 5.577 5.899 . 0 0 "[ . 1]" 1
187 1 29 ASN QD 1 63 CYS H 5.000 . 6.000 4.986 4.741 5.202 . 0 0 "[ . 1]" 1
188 1 27 CYS HB3 1 30 CYS HA 5.000 . 6.000 4.068 3.724 4.320 . 0 0 "[ . 1]" 1
189 1 27 CYS HB3 1 30 CYS HB2 5.000 . 6.000 2.717 2.319 3.394 . 0 0 "[ . 1]" 1
190 1 29 ASN QD 1 30 CYS H 5.000 . 6.000 3.061 2.714 4.376 . 0 0 "[ . 1]" 1
191 1 29 ASN H 1 30 CYS HB3 5.000 . 6.000 5.709 5.348 6.112 0.112 9 0 "[ . 1]" 1
192 1 29 ASN QD 1 30 CYS HB3 5.000 . 6.000 4.504 4.110 4.889 . 0 0 "[ . 1]" 1
193 1 29 ASN H 1 30 CYS HB2 5.000 . 6.000 4.560 4.128 5.077 . 0 0 "[ . 1]" 1
194 1 29 ASN QD 1 30 CYS HB2 5.000 . 6.000 4.367 4.113 4.729 . 0 0 "[ . 1]" 1
195 1 30 CYS HA 1 31 GLN H 3.700 . 4.500 2.971 2.356 3.515 . 0 0 "[ . 1]" 1
196 1 30 CYS HA 1 31 GLN QE 4.700 . 5.500 4.216 4.043 4.433 . 0 0 "[ . 1]" 1
197 1 30 CYS H 1 31 GLN QE 5.000 . 6.000 3.164 2.612 3.996 . 0 0 "[ . 1]" 1
198 1 30 CYS HB3 1 31 GLN H 3.700 . 4.680 4.145 3.810 4.440 . 0 0 "[ . 1]" 1
199 1 30 CYS HB2 1 31 GLN H 4.450 . 5.450 3.518 2.574 4.345 . 0 0 "[ . 1]" 1
200 1 30 CYS H 1 32 LYS H 5.000 . 6.000 5.144 4.554 6.520 0.520 5 1 "[ + 1]" 1
201 1 30 CYS HB3 1 32 LYS H 5.000 . 6.000 4.032 3.592 5.769 . 0 0 "[ . 1]" 1
202 1 30 CYS HB2 1 32 LYS H 5.000 . 6.000 3.779 2.837 5.656 . 0 0 "[ . 1]" 1
203 1 27 CYS H 1 31 GLN HA 5.000 . 6.000 2.877 2.254 3.504 . 0 0 "[ . 1]" 1
204 1 27 CYS HB3 1 31 GLN HA 4.440 . 6.020 4.031 3.440 4.881 . 0 0 "[ . 1]" 1
205 1 27 CYS HB2 1 31 GLN HA 4.440 . 6.020 3.393 3.118 3.680 . 0 0 "[ . 1]" 1
206 1 27 CYS H 1 31 GLN HB3 5.000 . 6.000 5.206 4.505 6.015 0.015 1 0 "[ . 1]" 1
207 1 27 CYS H 1 31 GLN HG3 5.000 . 6.000 6.094 5.226 6.524 0.524 6 2 "[ .+ -]" 1
208 1 29 ASN H 1 31 GLN H 4.450 . 5.950 3.876 3.000 4.979 . 0 0 "[ . 1]" 1
209 1 30 CYS H 1 31 GLN H 3.700 . 4.500 2.972 2.428 3.837 . 0 0 "[ . 1]" 1
210 1 31 GLN HA 1 32 LYS H 5.000 . 6.000 3.186 2.763 3.542 . 0 0 "[ . 1]" 1
211 1 31 GLN H 1 32 LYS H 5.000 . 6.000 3.050 2.751 4.402 . 0 0 "[ . 1]" 1
212 1 31 GLN QE 1 32 LYS H 5.000 . 6.000 4.704 3.585 5.166 . 0 0 "[ . 1]" 1
213 1 27 CYS H 1 32 LYS HA 4.010 . 6.010 5.554 4.808 6.081 0.071 8 0 "[ . 1]" 1
214 1 31 GLN HB3 1 32 LYS HA 5.000 . 6.000 4.656 4.191 4.924 . 0 0 "[ . 1]" 1
215 1 32 LYS HA 1 33 PRO HB2 5.000 . 6.000 5.447 5.022 6.360 0.360 5 0 "[ . 1]" 1
216 1 32 LYS HA 1 33 PRO HG3 4.050 . 5.550 4.616 4.309 5.952 0.402 5 0 "[ . 1]" 1
217 1 32 LYS HA 1 33 PRO HG2 4.050 . 5.550 4.683 4.431 5.402 . 0 0 "[ . 1]" 1
218 1 32 LYS HA 1 33 PRO HD3 3.700 . 4.700 2.511 2.109 4.104 . 0 0 "[ . 1]" 1
219 1 26 ARG QG 1 33 PRO HA 6.000 . 7.000 3.440 2.730 5.629 . 0 0 "[ . 1]" 1
220 1 26 ARG QB 1 33 PRO HA 6.000 . 7.000 4.992 4.447 6.883 . 0 0 "[ . 1]" 1
221 1 26 ARG QG 1 33 PRO QB 4.500 . 5.510 4.895 4.402 6.175 0.665 5 1 "[ + 1]" 1
222 1 26 ARG QG 1 33 PRO HD3 6.000 . 7.000 4.800 4.422 5.635 . 0 0 "[ . 1]" 1
223 1 26 ARG QG 1 33 PRO HD2 6.000 . 7.000 5.513 4.784 6.096 . 0 0 "[ . 1]" 1
224 1 26 ARG QG 1 33 PRO HG2 4.700 . 5.680 6.026 5.915 6.111 0.431 8 0 "[ . 1]" 1
225 1 27 CYS H 1 33 PRO HA 5.000 . 6.500 5.238 4.223 6.540 0.040 5 0 "[ . 1]" 1
226 1 32 LYS H 1 33 PRO HD3 5.000 . 6.000 4.795 3.487 5.342 . 0 0 "[ . 1]" 1
227 1 32 LYS H 1 33 PRO HD2 5.000 . 6.000 4.697 2.120 5.162 . 0 0 "[ . 1]" 1
228 1 33 PRO HA 1 34 LEU H 3.700 . 4.500 2.289 2.226 2.481 . 0 0 "[ . 1]" 1
229 1 33 PRO HB2 1 34 LEU H 5.000 . 6.000 3.679 3.414 4.233 . 0 0 "[ . 1]" 1
230 1 33 PRO HG3 1 34 LEU H 5.000 . 6.000 5.193 4.791 5.823 . 0 0 "[ . 1]" 1
231 1 33 PRO HG2 1 34 LEU H 5.000 . 6.000 5.303 5.020 5.586 . 0 0 "[ . 1]" 1
232 1 27 CYS H 1 34 LEU HG 5.000 . 6.000 5.829 5.014 6.300 0.300 9 0 "[ . 1]" 1
233 1 27 CYS H 1 34 LEU QD 3.700 . 5.680 3.003 2.368 3.473 . 0 0 "[ . 1]" 1
234 1 29 ASN H 1 34 LEU QD 5.000 . 5.990 5.645 4.852 6.092 0.102 7 0 "[ . 1]" 1
235 1 30 CYS H 1 34 LEU QD 5.000 . 5.990 5.431 4.459 6.068 0.078 10 0 "[ . 1]" 1
236 1 31 GLN H 1 34 LEU QD 5.000 . 5.990 5.645 4.015 6.229 0.239 4 0 "[ . 1]" 1
237 1 32 LYS H 1 34 LEU QD 5.000 . 5.990 5.257 4.340 6.071 0.081 2 0 "[ . 1]" 1
238 1 34 LEU HA 1 35 SER HG 5.000 . 6.000 5.262 3.323 6.186 0.186 8 0 "[ . 1]" 1
239 1 34 LEU HA 1 35 SER QB 5.000 . 6.000 4.159 3.979 4.662 . 0 0 "[ . 1]" 1
240 1 34 LEU HA 1 35 SER H 2.500 . 3.000 2.116 2.086 2.157 . 0 0 "[ . 1]" 1
241 1 34 LEU HG 1 35 SER H 3.700 . 4.500 3.066 2.437 4.029 . 0 0 "[ . 1]" 1
242 1 34 LEU HB3 1 35 SER H 5.000 . 6.000 3.864 3.049 4.122 . 0 0 "[ . 1]" 1
243 1 34 LEU HB2 1 35 SER H 4.050 . 5.550 4.349 4.131 4.464 . 0 0 "[ . 1]" 1
244 1 34 LEU QD 1 35 SER H . . 4.810 3.316 2.946 4.137 . 0 0 "[ . 1]" 1
245 1 34 LEU HA 1 36 PRO QB 6.000 . 7.000 7.210 7.024 7.333 0.333 7 0 "[ . 1]" 1
246 1 34 LEU HA 1 36 PRO QG 6.000 . 7.000 7.172 6.901 7.280 0.280 4 0 "[ . 1]" 1
247 1 34 LEU HA 1 37 GLU H 5.000 . 6.000 6.579 6.332 6.746 0.746 3 8 "[*-+ ** ***]" 1
248 1 34 LEU HA 1 38 GLU H 5.000 . 6.000 5.905 5.236 6.298 0.298 6 0 "[ . 1]" 1
249 1 34 LEU HA 1 38 GLU QB 5.000 . 5.990 4.640 3.927 5.427 . 0 0 "[ . 1]" 1
250 1 34 LEU HG 1 38 GLU H 4.450 . 5.450 4.612 3.775 5.725 0.275 7 0 "[ . 1]" 1
251 1 34 LEU HB3 1 38 GLU H 5.000 . 6.000 5.699 4.055 6.515 0.515 5 1 "[ + 1]" 1
252 1 34 LEU QD 1 38 GLU H 5.000 . 5.990 4.446 3.367 5.186 . 0 0 "[ . 1]" 1
253 1 34 LEU HA 1 39 LYS H 5.000 . 6.000 6.094 5.274 6.368 0.368 2 0 "[ . 1]" 1
254 1 34 LEU QB 1 39 LYS H 4.050 . 5.800 4.591 3.133 5.596 . 0 0 "[ . 1]" 1
255 1 34 LEU QD 1 39 LYS H 5.000 . 5.990 3.521 2.050 4.127 . 0 0 "[ . 1]" 1
256 1 34 LEU QD 1 49 PHE HZ 5.000 . 5.990 3.259 2.666 4.135 . 0 0 "[ . 1]" 1
257 1 34 LEU QD 1 57 THR H 5.000 . 6.000 6.188 5.606 6.765 0.765 8 2 "[ . +-1]" 1
258 1 34 LEU QD 1 61 MET H 5.000 . 5.990 5.645 5.242 5.950 . 0 0 "[ . 1]" 1
259 1 34 LEU QD 1 62 SER H 6.000 . 8.000 5.830 4.774 6.534 . 0 0 "[ . 1]" 1
260 1 34 LEU H 1 35 SER H 5.000 . 6.000 4.457 4.327 4.529 . 0 0 "[ . 1]" 1
261 1 35 SER HA 1 36 PRO HB3 5.000 . 6.000 5.125 4.999 5.353 . 0 0 "[ . 1]" 1
262 1 35 SER HA 1 36 PRO HB2 5.000 . 6.000 5.439 5.288 5.470 . 0 0 "[ . 1]" 1
263 1 35 SER HA 1 36 PRO HD3 5.000 . 6.000 2.286 2.172 2.436 . 0 0 "[ . 1]" 1
264 1 35 SER HA 1 36 PRO HG3 4.050 . 5.800 4.379 4.347 4.463 . 0 0 "[ . 1]" 1
265 1 35 SER HA 1 36 PRO HG2 4.050 . 5.800 4.351 4.304 4.501 . 0 0 "[ . 1]" 1
266 1 35 SER HG 1 36 PRO HB3 6.000 . 7.000 6.527 5.182 7.181 0.181 1 0 "[ . 1]" 1
267 1 35 SER HG 1 36 PRO HG3 6.000 . 7.000 6.141 4.553 7.058 0.058 1 0 "[ . 1]" 1
268 1 35 SER HA 1 37 GLU H 4.410 . 5.910 3.579 3.291 3.734 . 0 0 "[ . 1]" 1
269 1 35 SER HG 1 37 GLU H 6.000 . 7.000 3.202 1.929 4.486 . 0 0 "[ . 1]" 1
270 1 35 SER HG 1 37 GLU HB3 6.000 . 7.000 4.533 2.008 6.662 . 0 0 "[ . 1]" 1
271 1 35 SER HG 1 37 GLU HG3 6.000 . 7.000 4.857 2.306 6.606 . 0 0 "[ . 1]" 1
272 1 35 SER HA 1 38 GLU H 5.000 . 6.000 4.774 4.457 5.324 . 0 0 "[ . 1]" 1
273 1 35 SER HA 1 38 GLU QB 5.000 . 5.990 5.441 4.802 6.274 0.284 8 0 "[ . 1]" 1
274 1 35 SER HG 1 38 GLU H 6.000 . 7.000 3.577 2.200 5.227 . 0 0 "[ . 1]" 1
275 1 35 SER HG 1 38 GLU QG 6.000 . 6.990 3.787 2.272 5.819 . 0 0 "[ . 1]" 1
276 1 35 SER H 1 36 PRO HB3 5.000 . 6.500 6.918 6.832 7.017 0.517 7 1 "[ . + 1]" 1
277 1 35 SER HG 1 36 PRO HD2 5.000 . 6.500 3.720 1.886 4.951 0.014 9 0 "[ . 1]" 1
278 1 35 SER H 1 36 PRO HD2 5.000 . 6.500 4.840 4.793 4.996 . 0 0 "[ . 1]" 1
279 1 35 SER H 1 36 PRO HG3 5.000 . 6.500 6.844 6.712 6.895 0.395 4 0 "[ . 1]" 1
280 1 36 PRO HB3 1 37 GLU H 3.700 . 4.680 4.406 4.355 4.476 . 0 0 "[ . 1]" 1
281 1 36 PRO HB2 1 37 GLU H 5.000 . 6.000 3.620 3.350 3.745 . 0 0 "[ . 1]" 1
282 1 36 PRO QG 1 37 GLU H 3.700 . 5.500 3.384 3.131 3.828 . 0 0 "[ . 1]" 1
283 1 36 PRO HB3 1 43 LEU QD 4.500 . 5.500 5.368 5.173 5.571 0.071 9 0 "[ . 1]" 1
284 1 36 PRO HB2 1 43 LEU QD 4.500 . 5.500 5.400 5.266 5.703 0.203 7 0 "[ . 1]" 1
285 1 36 PRO QG 1 43 LEU QD 5.000 . 6.000 6.320 6.283 6.399 0.399 9 0 "[ . 1]" 1
286 1 37 GLU HA 1 38 GLU H 3.700 . 4.500 3.561 3.488 3.642 . 0 0 "[ . 1]" 1
287 1 37 GLU HB3 1 38 GLU H 3.700 . 4.500 3.318 2.535 3.682 . 0 0 "[ . 1]" 1
288 1 37 GLU HB2 1 38 GLU H 3.700 . 4.500 2.964 2.534 3.906 . 0 0 "[ . 1]" 1
289 1 37 GLU HG3 1 38 GLU H 5.000 . 6.000 4.685 4.133 5.036 . 0 0 "[ . 1]" 1
290 1 37 GLU HG2 1 38 GLU H 3.700 . 4.680 4.324 3.790 4.959 0.279 4 0 "[ . 1]" 1
291 1 37 GLU H 1 39 LYS H 4.200 . 5.200 3.878 3.659 4.568 . 0 0 "[ . 1]" 1
292 1 37 GLU HA 1 40 GLN H 3.500 . 4.500 3.407 3.232 4.043 . 0 0 "[ . 1]" 1
293 1 37 GLU H 1 41 ARG H 5.000 . 6.000 6.199 5.973 6.310 0.310 9 0 "[ . 1]" 1
294 1 35 SER H 1 38 GLU H 5.000 . 6.000 4.372 3.673 4.847 . 0 0 "[ . 1]" 1
295 1 35 SER HG 1 38 GLU QB 5.000 . 5.990 4.518 2.079 6.214 0.224 9 0 "[ . 1]" 1
296 1 35 SER H 1 38 GLU QB 3.700 . 5.500 3.942 3.381 4.878 . 0 0 "[ . 1]" 1
297 1 37 GLU H 1 38 GLU H 3.000 . 4.000 2.609 2.398 2.847 . 0 0 "[ . 1]" 1
298 1 38 GLU HA 1 39 LYS H 3.500 . 4.300 3.525 3.465 3.581 . 0 0 "[ . 1]" 1
299 1 38 GLU QB 1 39 LYS H 3.700 . 5.500 2.580 2.349 2.687 . 0 0 "[ . 1]" 1
300 1 38 GLU HA 1 40 GLN H 4.500 . 5.500 4.133 3.936 4.464 . 0 0 "[ . 1]" 1
301 1 38 GLU HA 1 41 ARG H 3.500 . 4.500 3.163 2.918 3.736 . 0 0 "[ . 1]" 1
302 1 25 ILE MD 1 39 LYS HA 5.000 . 5.990 5.583 5.026 6.236 0.246 8 0 "[ . 1]" 1
303 1 25 ILE MG 1 39 LYS HA 5.000 . 5.990 4.172 3.777 5.028 . 0 0 "[ . 1]" 1
304 1 25 ILE MD 1 39 LYS HB3 5.000 . 5.990 5.284 4.892 6.272 0.282 6 0 "[ . 1]" 1
305 1 25 ILE MD 1 39 LYS HB2 5.000 . 5.990 5.952 4.397 6.359 0.369 1 0 "[ . 1]" 1
306 1 25 ILE MD 1 39 LYS QD 5.000 . 6.010 3.880 3.480 4.243 . 0 0 "[ . 1]" 1
307 1 25 ILE HB 1 39 LYS HE3 5.000 . 6.000 4.053 2.874 5.266 . 0 0 "[ . 1]" 1
308 1 25 ILE MD 1 39 LYS HE3 5.000 . 5.990 5.440 4.885 6.062 0.072 5 0 "[ . 1]" 1
309 1 25 ILE MG 1 39 LYS HE3 5.000 . 6.000 3.735 3.241 4.290 . 0 0 "[ . 1]" 1
310 1 25 ILE HG12 1 39 LYS HE3 5.000 . 6.000 5.172 3.977 6.187 0.187 5 0 "[ . 1]" 1
311 1 25 ILE HB 1 39 LYS HE2 5.000 . 6.000 3.579 2.193 4.507 . 0 0 "[ . 1]" 1
312 1 25 ILE MD 1 39 LYS HE2 5.000 . 5.990 5.058 4.335 6.169 0.179 1 0 "[ . 1]" 1
313 1 25 ILE HG13 1 39 LYS HE2 5.000 . 6.000 4.121 3.172 5.187 . 0 0 "[ . 1]" 1
314 1 25 ILE HG12 1 39 LYS HE2 5.000 . 6.000 5.089 3.811 5.651 . 0 0 "[ . 1]" 1
315 1 25 ILE MG 1 39 LYS HE2 5.000 . 5.990 2.897 1.932 4.232 . 0 0 "[ . 1]" 1
316 1 25 ILE MD 1 39 LYS QG 5.000 . 6.010 4.160 3.637 5.094 . 0 0 "[ . 1]" 1
317 1 35 SER H 1 39 LYS H 5.000 . 6.000 5.251 4.412 5.720 . 0 0 "[ . 1]" 1
318 1 35 SER H 1 39 LYS HE2 5.000 . 6.000 5.461 4.970 5.922 . 0 0 "[ . 1]" 1
319 1 35 SER H 1 39 LYS QG 5.000 . 5.990 5.295 4.761 6.531 0.541 7 1 "[ . + 1]" 1
320 1 38 GLU H 1 39 LYS H 3.000 . 3.800 2.467 2.278 2.663 . 0 0 "[ . 1]" 1
321 1 38 GLU H 1 39 LYS HE2 5.000 . 6.000 5.985 5.650 6.222 0.222 6 0 "[ . 1]" 1
322 1 38 GLU H 1 39 LYS QG 5.000 . 5.990 4.330 3.769 5.850 . 0 0 "[ . 1]" 1
323 1 39 LYS HA 1 40 GLN H 3.500 . 4.500 3.506 3.479 3.548 . 0 0 "[ . 1]" 1
324 1 39 LYS HB3 1 40 GLN H 5.000 . 6.000 3.455 2.471 4.014 . 0 0 "[ . 1]" 1
325 1 39 LYS HB2 1 40 GLN H 5.000 . 6.000 2.838 2.413 3.912 . 0 0 "[ . 1]" 1
326 1 39 LYS QD 1 40 GLN H 5.000 . 5.990 4.584 4.270 5.316 . 0 0 "[ . 1]" 1
327 1 39 LYS HE2 1 40 GLN H 5.000 . 6.000 5.911 4.887 6.369 0.369 3 0 "[ . 1]" 1
328 1 39 LYS QG 1 40 GLN H 5.000 . 5.990 3.709 2.162 4.038 . 0 0 "[ . 1]" 1
329 1 39 LYS HA 1 42 HIS H 3.500 . 4.500 3.247 2.994 3.544 . 0 0 "[ . 1]" 1
330 1 39 LYS HA 1 42 HIS HE1 5.000 . 6.000 4.267 3.362 5.199 . 0 0 "[ . 1]" 1
331 1 39 LYS HA 1 43 LEU H 4.200 . 5.200 4.106 3.750 4.475 . 0 0 "[ . 1]" 1
332 1 39 LYS HA 1 49 PHE HZ 5.000 . 6.000 4.185 3.443 4.609 . 0 0 "[ . 1]" 1
333 1 39 LYS HA 1 49 PHE QE 5.000 . 6.010 4.464 3.972 4.710 . 0 0 "[ . 1]" 1
334 1 40 GLN HA 1 41 ARG H 3.500 . 4.500 3.549 3.535 3.565 . 0 0 "[ . 1]" 1
335 1 40 GLN QB 1 41 ARG H 4.450 . 5.950 2.615 2.576 2.654 . 0 0 "[ . 1]" 1
336 1 40 GLN QG 1 41 ARG H 3.700 . 5.500 3.708 3.600 4.062 . 0 0 "[ . 1]" 1
337 1 39 LYS H 1 40 GLN QE 5.000 . 6.010 6.294 4.563 6.502 0.492 8 0 "[ . 1]" 1
338 1 40 GLN QE 1 41 ARG H 5.000 . 6.000 4.439 4.255 4.898 . 0 0 "[ . 1]" 1
339 1 40 GLN H 1 42 HIS H 4.200 . 5.200 4.106 3.967 4.356 . 0 0 "[ . 1]" 1
340 1 40 GLN QE 1 42 HIS H 5.000 . 6.000 4.910 4.779 5.393 . 0 0 "[ . 1]" 1
341 1 40 GLN HA 1 43 LEU H 3.500 . 4.500 3.223 3.041 3.302 . 0 0 "[ . 1]" 1
342 1 40 GLN QE 1 43 LEU H 5.000 . 6.000 3.501 3.300 4.307 . 0 0 "[ . 1]" 1
343 1 40 GLN HA 1 44 ASP H 4.200 . 5.200 3.808 3.294 4.098 . 0 0 "[ . 1]" 1
344 1 40 GLN H 1 41 ARG H 3.000 . 4.000 2.758 2.655 2.841 . 0 0 "[ . 1]" 1
345 1 41 ARG QB 1 42 HIS H 3.700 . 5.500 2.573 2.500 2.641 . 0 0 "[ . 1]" 1
346 1 41 ARG HA 1 42 HIS H 3.700 . 5.500 3.560 3.530 3.593 . 0 0 "[ . 1]" 1
347 1 41 ARG QD 1 42 HIS H 5.000 . 5.990 4.784 4.484 5.291 . 0 0 "[ . 1]" 1
348 1 41 ARG QG 1 42 HIS H 3.700 . 5.500 3.888 3.684 4.082 . 0 0 "[ . 1]" 1
349 1 41 ARG H 1 43 LEU H 4.200 . 5.200 4.153 3.888 4.248 . 0 0 "[ . 1]" 1
350 1 41 ARG HA 1 44 ASP QB 4.050 . 5.550 2.382 1.944 3.172 0.006 6 0 "[ . 1]" 1
351 1 39 LYS H 1 42 HIS HD2 5.000 . 6.000 5.335 4.426 6.274 0.274 2 0 "[ . 1]" 1
352 1 39 LYS H 1 42 HIS HE1 5.000 . 6.000 5.567 4.320 6.295 0.295 5 0 "[ . 1]" 1
353 1 41 ARG H 1 42 HIS H 3.000 . 4.000 2.654 2.531 2.760 . 0 0 "[ . 1]" 1
354 1 41 ARG H 1 42 HIS HD2 5.000 . 6.000 5.329 4.461 5.970 . 0 0 "[ . 1]" 1
355 1 42 HIS HA 1 43 LEU H 3.500 . 4.500 3.524 3.466 3.559 . 0 0 "[ . 1]" 1
356 1 42 HIS HB3 1 43 LEU H 4.450 . 5.950 3.703 3.509 3.895 . 0 0 "[ . 1]" 1
357 1 42 HIS HB2 1 43 LEU H 4.450 . 5.950 2.607 2.281 3.994 . 0 0 "[ . 1]" 1
358 1 42 HIS HD2 1 43 LEU H 5.000 . 6.000 4.882 4.499 5.195 . 0 0 "[ . 1]" 1
359 1 42 HIS H 1 49 PHE HZ 6.000 . 7.000 6.056 5.787 6.530 . 0 0 "[ . 1]" 1
360 1 42 HIS HB3 1 49 PHE HZ 5.000 . 6.000 4.449 4.000 5.079 . 0 0 "[ . 1]" 1
361 1 42 HIS HB3 1 49 PHE QE 5.000 . 6.010 3.554 3.211 4.019 . 0 0 "[ . 1]" 1
362 1 42 HIS HB2 1 49 PHE HZ 5.000 . 6.000 4.528 3.883 5.059 . 0 0 "[ . 1]" 1
363 1 42 HIS HB2 1 49 PHE QE 5.000 . 6.010 3.899 3.676 4.277 . 0 0 "[ . 1]" 1
364 1 42 HIS HB3 1 56 TRP HZ3 5.000 . 6.000 5.288 4.830 6.379 0.379 9 0 "[ . 1]" 1
365 1 42 HIS HB2 1 56 TRP HZ3 5.000 . 6.000 6.302 5.525 6.459 0.459 6 0 "[ . 1]" 1
366 1 40 GLN HA 1 43 LEU HG 5.000 . 6.000 3.228 2.927 4.484 . 0 0 "[ . 1]" 1
367 1 40 GLN QE 1 43 LEU HG 5.000 . 6.000 3.345 2.966 3.638 . 0 0 "[ . 1]" 1
368 1 40 GLN HA 1 43 LEU HB3 5.000 . 6.000 3.917 2.111 4.276 . 0 0 "[ . 1]" 1
369 1 40 GLN HA 1 43 LEU QD 4.450 . 5.950 2.659 2.133 3.086 . 0 0 "[ . 1]" 1
370 1 40 GLN QE 1 43 LEU QD 5.000 . 5.550 2.037 1.779 2.347 0.171 10 0 "[ . 1]" 1
371 1 41 ARG H 1 43 LEU QD 5.000 . 5.990 5.227 5.030 5.517 . 0 0 "[ . 1]" 1
372 1 42 HIS H 1 43 LEU H 3.000 . 3.800 2.614 2.328 2.706 . 0 0 "[ . 1]" 1
373 1 42 HIS H 1 43 LEU QD 5.000 . 5.990 4.653 4.521 5.202 . 0 0 "[ . 1]" 1
374 1 43 LEU H 1 44 ASP H 3.000 . 4.000 2.589 2.518 2.699 . 0 0 "[ . 1]" 1
375 1 43 LEU QD 1 49 PHE HZ 5.000 . 5.990 5.878 4.823 6.315 0.325 4 0 "[ . 1]" 1
376 1 43 LEU QD 1 49 PHE QE 5.000 . 6.110 4.601 3.425 5.134 . 0 0 "[ . 1]" 1
377 1 43 LEU QD 1 56 TRP HH2 6.000 . 6.990 6.227 4.678 7.295 0.305 9 0 "[ . 1]" 1
378 1 42 HIS H 1 44 ASP H 4.200 . 5.200 3.844 3.706 4.049 . 0 0 "[ . 1]" 1
379 1 44 ASP HA 1 45 LYS H 3.500 . 4.500 3.518 3.435 3.605 . 0 0 "[ . 1]" 1
380 1 44 ASP H 1 45 LYS H 3.000 . 4.000 2.708 2.405 2.874 . 0 0 "[ . 1]" 1
381 1 44 ASP QB 1 45 LYS H 5.000 . 5.990 2.682 2.365 3.501 . 0 0 "[ . 1]" 1
382 1 44 ASP HA 1 46 LYS H 4.500 . 5.500 5.911 5.779 6.104 0.604 6 2 "[ -.+ 1]" 1
383 1 44 ASP H 1 46 LYS H 4.200 . 5.200 4.897 4.615 5.258 0.058 9 0 "[ . 1]" 1
384 1 7 LEU H 1 49 PHE HB3 5.000 . 6.000 2.906 2.520 3.339 . 0 0 "[ . 1]" 1
385 1 49 PHE HA 1 50 HIS H 2.500 . 3.300 2.343 2.277 2.444 . 0 0 "[ . 1]" 1
386 1 49 PHE H 1 50 HIS H 4.500 . 5.500 4.437 4.403 4.537 . 0 0 "[ . 1]" 1
387 1 49 PHE HB3 1 50 HIS H 5.000 . 6.000 4.023 3.743 4.200 . 0 0 "[ . 1]" 1
388 1 49 PHE HB2 1 50 HIS H 5.000 . 6.000 4.502 4.356 4.591 . 0 0 "[ . 1]" 1
389 1 49 PHE QD 1 50 HIS H 4.050 . 5.060 3.392 2.713 3.720 . 0 0 "[ . 1]" 1
390 1 49 PHE HA 1 56 TRP HE3 5.000 . 5.990 5.151 4.901 5.309 . 0 0 "[ . 1]" 1
391 1 49 PHE HA 1 56 TRP HH2 5.000 . 6.000 4.723 4.107 5.126 . 0 0 "[ . 1]" 1
392 1 49 PHE QB 1 56 TRP HE3 4.700 2.900 5.690 4.967 4.405 5.314 . 0 0 "[ . 1]" 1
393 1 49 PHE QD 1 56 TRP HE3 6.000 . 6.990 3.917 3.430 4.410 . 0 0 "[ . 1]" 1
394 1 49 PHE QB 1 57 THR H 5.000 . 6.000 6.250 5.901 6.336 0.336 1 0 "[ . 1]" 1
395 1 6 SER HB3 1 50 HIS HA 5.000 . 6.000 2.730 2.327 3.712 . 0 0 "[ . 1]" 1
396 1 6 SER HB2 1 50 HIS HA 5.000 . 6.000 2.710 2.166 4.235 . 0 0 "[ . 1]" 1
397 1 7 LEU H 1 50 HIS HA . . 3.950 3.369 2.928 3.680 . 0 0 "[ . 1]" 1
398 1 7 LEU QD 1 50 HIS HA 5.000 . 5.990 5.669 5.196 6.255 0.265 8 0 "[ . 1]" 1
399 1 50 HIS HA 1 51 ASN H 2.500 . 3.500 2.187 2.156 2.238 . 0 0 "[ . 1]" 1
400 1 50 HIS QB 1 51 ASN H 5.000 . 5.990 2.866 2.617 2.990 . 0 0 "[ . 1]" 1
401 1 50 HIS QB 1 52 ILE MD 3.700 . 4.680 4.092 2.952 4.693 0.013 5 0 "[ . 1]" 1
402 1 50 HIS HA 1 56 TRP HE3 5.000 . 5.980 5.170 4.904 5.561 . 0 0 "[ . 1]" 1
403 1 50 HIS HA 1 56 TRP HZ2 5.000 . 6.000 5.428 5.010 5.879 . 0 0 "[ . 1]" 1
404 1 50 HIS HA 1 56 TRP HZ3 5.000 . 6.000 3.586 3.143 4.280 . 0 0 "[ . 1]" 1
405 1 50 HIS HA 1 57 THR HG1 5.000 . 5.990 4.213 3.711 5.295 . 0 0 "[ . 1]" 1
406 1 5 TYR QD 1 51 ASN HB3 5.000 . 6.010 2.376 2.109 3.311 . 0 0 "[ . 1]" 1
407 1 5 TYR QE 1 51 ASN HB3 5.000 . 6.010 4.214 3.198 4.525 . 0 0 "[ . 1]" 1
408 1 5 TYR QD 1 51 ASN HB2 5.000 . 6.010 2.786 2.297 4.191 . 0 0 "[ . 1]" 1
409 1 5 TYR QE 1 51 ASN HD22 5.000 . 6.010 5.698 3.825 6.263 0.253 10 0 "[ . 1]" 1
410 1 5 TYR H 1 51 ASN HA 5.000 . 6.000 5.340 5.274 5.388 . 0 0 "[ . 1]" 1
411 1 5 TYR H 1 51 ASN QB 5.000 . 6.000 3.385 3.174 3.566 . 0 0 "[ . 1]" 1
412 1 6 SER H 1 51 ASN H 5.000 . 6.000 4.358 4.202 4.558 . 0 0 "[ . 1]" 1
413 1 50 HIS QB 1 51 ASN HA 5.000 . 5.990 4.251 4.219 4.296 . 0 0 "[ . 1]" 1
414 1 51 ASN HA 1 52 ILE H 2.500 . 3.000 2.149 2.115 2.177 . 0 0 "[ . 1]" 1
415 1 51 ASN HA 1 52 ILE HG12 5.000 . 6.000 4.765 3.821 5.322 . 0 0 "[ . 1]" 1
416 1 51 ASN HA 1 52 ILE MD 5.000 . 5.990 4.734 3.871 5.128 . 0 0 "[ . 1]" 1
417 1 51 ASN HB3 1 52 ILE H 5.000 . 6.000 4.106 3.995 4.218 . 0 0 "[ . 1]" 1
418 1 51 ASN HB2 1 52 ILE H 3.700 . 4.680 4.206 4.144 4.281 . 0 0 "[ . 1]" 1
419 1 51 ASN HD22 1 52 ILE H 5.000 . 6.000 3.642 3.439 3.806 . 0 0 "[ . 1]" 1
420 1 51 ASN HA 1 56 TRP H 5.000 . 6.000 5.394 5.207 5.567 . 0 0 "[ . 1]" 1
421 1 51 ASN HA 1 56 TRP HE1 5.000 . 5.990 4.427 4.001 4.872 . 0 0 "[ . 1]" 1
422 1 51 ASN HA 1 56 TRP HE3 5.000 . 5.990 3.590 3.357 3.922 . 0 0 "[ . 1]" 1
423 1 51 ASN HB3 1 56 TRP HE1 5.000 . 5.990 4.625 4.364 4.955 . 0 0 "[ . 1]" 1
424 1 51 ASN QB 1 56 TRP HZ2 5.000 . 6.000 2.441 2.279 2.640 . 0 0 "[ . 1]" 1
425 1 51 ASN HB2 1 56 TRP HE1 5.000 . 5.990 3.313 2.929 3.765 . 0 0 "[ . 1]" 1
426 1 51 ASN QB 1 56 TRP HE3 5.000 . 5.990 4.532 4.167 4.892 . 0 0 "[ . 1]" 1
427 1 51 ASN HD21 1 56 TRP H 5.000 . 6.000 5.076 4.619 5.272 . 0 0 "[ . 1]" 1
428 1 51 ASN HD22 1 56 TRP H 5.000 . 6.000 5.346 4.741 5.788 . 0 0 "[ . 1]" 1
429 1 51 ASN HD21 1 56 TRP HD1 5.000 . 5.990 2.515 2.326 2.795 . 0 0 "[ . 1]" 1
430 1 51 ASN HD21 1 56 TRP HE1 5.000 . 5.990 2.324 2.061 2.792 . 0 0 "[ . 1]" 1
431 1 51 ASN HD22 1 56 TRP HD1 5.000 . 5.990 2.612 2.481 2.749 . 0 0 "[ . 1]" 1
432 1 51 ASN HD22 1 56 TRP HE1 5.000 . 5.990 2.795 2.537 3.121 . 0 0 "[ . 1]" 1
433 1 51 ASN H 1 52 ILE H 4.500 . 5.500 4.423 4.357 4.492 . 0 0 "[ . 1]" 1
434 1 52 ILE HA 1 54 GLY H 5.000 . 6.000 5.865 5.439 6.145 0.145 8 0 "[ . 1]" 1
435 1 52 ILE H 1 54 GLY H 5.000 . 6.000 5.553 4.972 5.995 . 0 0 "[ . 1]" 1
436 1 52 ILE MG 1 54 GLY H 5.000 . 5.990 4.985 4.720 5.238 . 0 0 "[ . 1]" 1
437 1 52 ILE HG13 1 55 ARG H 5.000 . 6.000 5.481 5.106 5.756 . 0 0 "[ . 1]" 1
438 1 52 ILE MG 1 55 ARG H 5.000 . 5.990 3.382 3.245 3.485 . 0 0 "[ . 1]" 1
439 1 52 ILE H 1 57 THR H 5.000 . 6.000 3.661 3.415 3.956 . 0 0 "[ . 1]" 1
440 1 54 GLY HA3 1 55 ARG H 4.050 . 5.800 3.066 2.980 3.157 . 0 0 "[ . 1]" 1
441 1 54 GLY HA2 1 55 ARG H 4.050 . 5.800 3.497 3.429 3.567 . 0 0 "[ . 1]" 1
442 1 51 ASN HD21 1 55 ARG HA 5.000 . 6.000 6.003 5.669 6.216 0.216 2 0 "[ . 1]" 1
443 1 54 GLY H 1 55 ARG HA 5.000 . 6.000 5.077 4.923 5.344 . 0 0 "[ . 1]" 1
444 1 54 GLY H 1 55 ARG H 3.700 . 4.500 2.903 2.639 3.234 . 0 0 "[ . 1]" 1
445 1 55 ARG HA 1 56 TRP H 2.500 . 3.000 2.284 2.233 2.305 . 0 0 "[ . 1]" 1
446 1 55 ARG HB3 1 56 TRP H 3.700 . 4.500 3.509 2.802 4.062 . 0 0 "[ . 1]" 1
447 1 55 ARG HB2 1 56 TRP H 3.700 . 4.500 4.071 3.926 4.230 . 0 0 "[ . 1]" 1
448 1 55 ARG QG 1 56 TRP H 3.700 . 5.500 2.974 2.243 3.975 . 0 0 "[ . 1]" 1
449 1 7 LEU H 1 56 TRP HE3 5.000 . 5.990 5.961 5.585 6.256 0.266 1 0 "[ . 1]" 1
450 1 7 LEU H 1 56 TRP HZ2 5.000 . 6.000 3.798 3.280 4.198 . 0 0 "[ . 1]" 1
451 1 7 LEU H 1 56 TRP HZ3 5.000 . 6.000 3.818 3.384 4.149 . 0 0 "[ . 1]" 1
452 1 16 TYR QE 1 56 TRP HD1 4.700 2.900 5.710 5.865 4.943 6.008 0.298 5 0 "[ . 1]" 1
453 1 16 TYR QD 1 56 TRP HE1 6.000 . 7.110 3.855 3.319 4.216 . 0 0 "[ . 1]" 1
454 1 16 TYR QE 1 56 TRP HZ2 6.000 . 7.010 3.711 2.179 4.418 . 0 0 "[ . 1]" 1
455 1 25 ILE MD 1 56 TRP HB2 5.000 . 5.990 2.855 2.159 3.606 . 0 0 "[ . 1]" 1
456 1 25 ILE HG12 1 56 TRP HB2 5.000 . 6.000 5.156 4.823 5.716 . 0 0 "[ . 1]" 1
457 1 25 ILE MG 1 56 TRP HB2 5.000 . 5.990 3.828 3.089 4.495 . 0 0 "[ . 1]" 1
458 1 51 ASN H 1 56 TRP HA 5.000 . 6.000 5.328 5.217 5.431 . 0 0 "[ . 1]" 1
459 1 51 ASN HB3 1 56 TRP HA 5.000 . 6.000 5.247 4.897 5.523 . 0 0 "[ . 1]" 1
460 1 51 ASN H 1 56 TRP HE3 5.000 . 5.990 5.237 5.001 5.631 . 0 0 "[ . 1]" 1
461 1 51 ASN H 1 56 TRP HZ3 5.000 . 6.000 4.440 4.117 5.029 . 0 0 "[ . 1]" 1
462 1 52 ILE H 1 56 TRP H 5.000 . 6.000 4.606 4.484 4.738 . 0 0 "[ . 1]" 1
463 1 52 ILE H 1 56 TRP HB3 5.000 . 6.000 5.284 5.139 5.375 . 0 0 "[ . 1]" 1
464 1 52 ILE H 1 56 TRP HB2 5.000 . 6.000 5.028 4.885 5.247 . 0 0 "[ . 1]" 1
465 1 52 ILE H 1 56 TRP HE3 5.000 . 5.990 5.080 4.783 5.254 . 0 0 "[ . 1]" 1
466 1 55 ARG H 1 56 TRP H 4.500 . 5.500 4.454 4.418 4.505 . 0 0 "[ . 1]" 1
467 1 56 TRP HA 1 57 THR H 2.500 . 3.300 2.327 2.258 2.381 . 0 0 "[ . 1]" 1
468 1 56 TRP H 1 57 THR H 4.500 . 5.500 4.552 4.522 4.585 . 0 0 "[ . 1]" 1
469 1 56 TRP HB3 1 57 THR H 5.000 . 6.000 3.318 3.092 3.476 . 0 0 "[ . 1]" 1
470 1 56 TRP HB2 1 57 THR H 5.000 . 6.000 4.361 4.246 4.432 . 0 0 "[ . 1]" 1
471 1 56 TRP HE3 1 57 THR H 5.000 . 5.990 2.067 1.811 2.277 0.089 7 0 "[ . 1]" 1
472 1 56 TRP HZ3 1 57 THR H 5.000 . 6.000 3.749 3.519 3.946 . 0 0 "[ . 1]" 1
473 1 26 ARG H 1 57 THR HA 5.000 . 6.000 5.383 4.752 6.414 0.414 2 0 "[ . 1]" 1
474 1 34 LEU QD 1 57 THR HA 5.000 . 5.990 5.195 4.692 5.634 . 0 0 "[ . 1]" 1
475 1 50 HIS H 1 57 THR HB 5.000 . 6.000 5.028 3.663 5.908 . 0 0 "[ . 1]" 1
476 1 50 HIS H 1 57 THR HG1 5.000 . 5.990 3.155 2.412 3.930 . 0 0 "[ . 1]" 1
477 1 52 ILE H 1 57 THR HG1 5.000 . 5.990 3.670 2.663 5.158 . 0 0 "[ . 1]" 1
478 1 56 TRP H 1 57 THR HG1 5.000 . 5.990 4.628 3.872 5.668 . 0 0 "[ . 1]" 1
479 1 61 MET HA 1 62 SER H 3.500 2.900 4.000 3.536 3.527 3.553 . 0 0 "[ . 1]" 1
480 1 61 MET ME 1 62 SER H 5.000 . 5.990 5.154 5.002 5.897 . 0 0 "[ . 1]" 1
481 1 61 MET HB3 1 62 SER H 4.350 . 5.350 2.960 2.561 3.778 . 0 0 "[ . 1]" 1
482 1 61 MET HB2 1 62 SER H 4.350 . 5.330 3.487 2.669 3.855 . 0 0 "[ . 1]" 1
483 1 61 MET HG3 1 62 SER H 5.000 . 6.000 4.873 4.251 5.062 . 0 0 "[ . 1]" 1
484 1 61 MET HG2 1 62 SER H 5.000 . 6.000 4.147 3.910 4.936 . 0 0 "[ . 1]" 1
485 1 61 MET H 1 63 CYS H 4.200 . 5.200 3.912 3.809 4.002 . 0 0 "[ . 1]" 1
486 1 61 MET HB3 1 63 CYS H 5.000 . 6.000 4.997 4.791 5.361 . 0 0 "[ . 1]" 1
487 1 61 MET HB2 1 63 CYS H 5.000 . 6.000 5.335 4.813 5.579 . 0 0 "[ . 1]" 1
488 1 61 MET HA 1 64 SER HB3 5.000 . 6.000 4.160 2.533 5.541 . 0 0 "[ . 1]" 1
489 1 61 MET H 1 64 SER H 5.000 . 6.000 4.932 4.581 5.095 . 0 0 "[ . 1]" 1
490 1 61 MET HB3 1 64 SER H 5.000 . 6.000 5.142 4.496 5.447 . 0 0 "[ . 1]" 1
491 1 61 MET HB2 1 64 SER H 5.000 . 6.000 5.512 4.974 5.824 . 0 0 "[ . 1]" 1
492 1 61 MET HG3 1 64 SER H 5.000 . 6.000 5.571 4.981 6.426 0.426 7 0 "[ . 1]" 1
493 1 61 MET HA 1 62 SER HA 5.000 . 6.000 4.811 4.766 4.845 . 0 0 "[ . 1]" 1
494 1 61 MET H 1 62 SER H 3.000 . 4.000 2.658 2.623 2.700 . 0 0 "[ . 1]" 1
495 1 62 SER HA 1 63 CYS H 3.500 2.900 4.000 3.524 3.510 3.534 . 0 0 "[ . 1]" 1
496 1 62 SER QB 1 63 CYS H 3.200 2.600 4.700 3.258 2.637 3.546 . 0 0 "[ . 1]" 1
497 1 29 ASN QD 1 63 CYS HA 5.000 . 6.000 5.098 4.469 5.403 . 0 0 "[ . 1]" 1
498 1 29 ASN QD 1 63 CYS QB 5.000 . 6.000 2.605 2.130 2.887 . 0 0 "[ . 1]" 1
499 1 29 ASN H 1 63 CYS QB 5.000 . 6.000 5.434 5.029 5.933 . 0 0 "[ . 1]" 1
500 1 30 CYS HB2 1 63 CYS QB 5.000 . 6.000 5.532 5.468 5.616 . 0 0 "[ . 1]" 1
501 1 62 SER H 1 63 CYS H 3.700 . 4.500 2.562 2.464 2.607 . 0 0 "[ . 1]" 1
502 1 62 SER H 1 63 CYS QB 5.000 . 6.000 4.691 4.642 4.733 . 0 0 "[ . 1]" 1
503 1 63 CYS HA 1 64 SER H 3.700 . 4.500 3.494 3.462 3.514 . 0 0 "[ . 1]" 1
504 1 63 CYS QB 1 64 SER H 4.250 2.150 5.750 2.866 2.808 2.938 . 0 0 "[ . 1]" 1
505 1 62 SER H 1 64 SER H 5.000 . 6.000 4.025 3.826 4.176 . 0 0 "[ . 1]" 1
506 1 63 CYS H 1 64 SER H 3.700 . 4.500 2.605 2.523 2.656 . 0 0 "[ . 1]" 1
507 1 64 SER HA 1 65 ARG H 5.000 . 6.000 2.791 2.257 3.536 . 0 0 "[ . 1]" 1
508 1 64 SER HB3 1 65 ARG H 5.000 . 6.000 3.768 2.916 4.033 . 0 0 "[ . 1]" 1
509 1 64 SER HB2 1 65 ARG H 5.000 . 6.000 3.501 2.710 4.163 . 0 0 "[ . 1]" 1
510 1 64 SER H 1 65 ARG H 5.000 . 6.000 3.787 2.662 4.520 . 0 0 "[ . 1]" 1
511 1 65 ARG HA 1 66 SER H 5.000 . 6.000 2.789 2.242 3.550 . 0 0 "[ . 1]" 1
512 1 65 ARG H 1 66 SER H 5.000 . 6.000 3.785 2.734 4.495 . 0 0 "[ . 1]" 1
513 1 67 SER HA 1 68 ARG H 5.000 . 6.000 2.794 2.267 3.530 . 0 0 "[ . 1]" 1
514 1 67 SER QB 1 68 ARG H 5.000 . 5.990 3.069 2.660 3.611 . 0 0 "[ . 1]" 1
515 1 7 LEU HA 1 8 TYR H 5.000 . 6.000 2.234 2.181 2.276 . 0 0 "[ . 1]" 1
516 1 7 LEU HG 1 8 TYR H 5.000 . 6.000 4.425 3.166 5.279 . 0 0 "[ . 1]" 1
517 1 7 LEU H 1 8 TYR H 5.000 . 6.000 4.377 4.197 4.495 . 0 0 "[ . 1]" 1
518 1 7 LEU QB 1 8 TYR H 5.000 . 5.990 3.496 3.065 3.957 . 0 0 "[ . 1]" 1
519 1 7 LEU MD1 1 8 TYR H 5.000 . 5.990 4.289 2.972 5.385 . 0 0 "[ . 1]" 1
520 1 7 LEU MD2 1 8 TYR H 5.000 . 5.990 4.061 3.453 4.865 . 0 0 "[ . 1]" 1
521 1 7 LEU QD 1 12 LEU H 5.000 . 6.000 5.213 3.726 6.135 0.135 9 0 "[ . 1]" 1
522 1 8 TYR HA 1 9 GLY H 5.000 . 6.000 3.462 3.158 3.621 . 0 0 "[ . 1]" 1
523 1 8 TYR HB2 1 9 GLY H 5.000 . 6.000 3.998 3.800 4.456 . 0 0 "[ . 1]" 1
524 1 8 TYR HB3 1 9 GLY H 5.000 . 6.000 3.050 2.563 4.495 . 0 0 "[ . 1]" 1
525 1 8 TYR H 1 46 LYS H 5.000 . 6.000 7.153 7.027 7.295 1.295 6 10 [-****+****] 1
526 1 8 TYR QD 1 46 LYS H 5.000 . 6.010 5.433 4.636 6.424 0.414 10 0 "[ . 1]" 1
527 1 8 TYR QE 1 46 LYS H 5.000 . 6.010 5.937 4.869 6.982 0.972 10 3 "[ - . * +]" 1
528 1 8 TYR HA 1 48 ARG HE 5.000 . 7.000 7.250 6.185 8.037 1.037 7 5 "[ *- . +**1]" 1
529 1 8 TYR HA 1 49 PHE H 5.000 . 6.000 3.448 2.796 4.204 . 0 0 "[ . 1]" 1
530 1 8 TYR HB2 1 49 PHE H 5.000 . 6.000 5.469 4.939 5.989 . 0 0 "[ . 1]" 1
531 1 8 TYR QD 1 49 PHE H 5.000 . 6.010 4.685 2.386 5.573 . 0 0 "[ . 1]" 1
532 1 8 TYR HA 1 49 PHE QD 5.000 . 8.000 6.331 5.991 6.800 . 0 0 "[ . 1]" 1
533 1 8 TYR QD 1 9 GLY HA2 5.000 . 6.010 4.887 4.212 6.523 0.513 2 1 "[ + . 1]" 1
534 1 9 GLY HA3 1 10 THR H 5.000 . 6.000 3.255 2.419 3.556 . 0 0 "[ . 1]" 1
535 1 9 GLY QA 1 43 LEU QD 5.000 . 5.990 4.619 3.714 6.060 0.070 2 0 "[ . 1]" 1
536 1 9 GLY QA 1 49 PHE QD 6.000 2.900 7.010 5.730 4.668 7.034 0.024 2 0 "[ . 1]" 1
537 1 9 GLY QA 1 49 PHE QE 6.000 2.900 7.010 6.028 5.537 6.409 . 0 0 "[ . 1]" 1
538 1 9 GLY QA 1 49 PHE HZ 6.000 2.900 7.000 7.136 6.794 7.557 0.557 7 1 "[ . + 1]" 1
539 1 10 THR H 1 11 THR H 5.000 . 6.000 4.032 2.490 4.631 . 0 0 "[ . 1]" 1
540 1 10 THR HA 1 11 THR H 5.000 . 6.000 2.857 2.502 3.610 . 0 0 "[ . 1]" 1
541 1 11 THR HA 1 12 LEU H 5.000 . 6.000 3.382 2.422 3.582 . 0 0 "[ . 1]" 1
542 1 11 THR HB 1 12 LEU H 5.000 . 5.990 3.258 2.503 4.174 . 0 0 "[ . 1]" 1
543 1 9 GLY H 1 11 THR H 5.000 . 6.000 5.654 2.983 6.586 0.586 9 4 "[ . *-+*]" 1
544 1 11 THR H 1 12 LEU H 5.000 . 6.000 2.870 1.978 4.469 . 0 0 "[ . 1]" 1
545 1 11 THR HA 1 13 GLU H 5.000 . 6.000 4.308 3.908 6.339 0.339 2 0 "[ . 1]" 1
546 1 11 THR HG1 1 13 GLU H 5.000 . 6.000 4.604 4.149 5.112 . 0 0 "[ . 1]" 1
547 1 9 GLY H 1 12 LEU HA 5.000 . 6.000 6.831 5.281 7.328 1.328 10 8 "[ ***-***+]" 1
548 1 9 GLY H 1 12 LEU QB 5.000 . 5.990 4.653 2.709 7.192 1.202 2 1 "[ + . 1]" 1
549 1 9 GLY H 1 12 LEU HG 5.000 . 5.990 6.031 3.006 7.149 1.159 2 4 "[ + -. * *]" 1
550 1 12 LEU HA 1 13 GLU H 5.000 . 6.000 3.393 2.188 3.560 . 0 0 "[ . 1]" 1
551 1 12 LEU QD 1 13 GLU H 5.000 . 5.990 3.976 3.183 4.145 . 0 0 "[ . 1]" 1
552 1 12 LEU HG 1 13 GLU H 5.000 . 5.990 4.248 3.933 4.910 . 0 0 "[ . 1]" 1
553 1 12 LEU QB 1 14 GLN QE 5.000 . 5.990 5.825 4.892 6.352 0.362 4 0 "[ . 1]" 1
554 1 12 LEU HA 1 15 GLN H 5.000 . 6.000 4.022 3.801 5.161 . 0 0 "[ . 1]" 1
555 1 12 LEU H 1 13 GLU H 5.000 . 6.000 2.922 2.499 4.557 . 0 0 "[ . 1]" 1
556 1 13 GLU HA 1 14 GLN H 5.000 . 6.000 3.482 3.427 3.556 . 0 0 "[ . 1]" 1
557 1 13 GLU H 1 14 GLN QE 5.000 . 6.000 4.740 3.732 5.525 . 0 0 "[ . 1]" 1
558 1 14 GLN HB3 1 15 GLN H 3.700 . 4.500 3.620 2.492 3.819 . 0 0 "[ . 1]" 1
559 1 14 GLN HB2 1 15 GLN H 2.500 . 4.200 2.777 2.594 3.793 . 0 0 "[ . 1]" 1
560 1 14 GLN HG3 1 15 GLN H 5.000 . 6.000 4.639 4.203 5.104 . 0 0 "[ . 1]" 1
561 1 14 GLN HG2 1 15 GLN H 5.000 . 6.000 4.567 3.874 5.065 . 0 0 "[ . 1]" 1
562 1 13 GLU H 1 16 TYR QD 6.000 . 7.010 5.433 4.591 6.802 . 0 0 "[ . 1]" 1
563 1 16 TYR HB3 1 18 LYS H 5.000 . 6.000 5.604 5.449 5.741 . 0 0 "[ . 1]" 1
564 1 16 TYR HB2 1 18 LYS H 5.000 . 6.000 5.475 5.404 5.598 . 0 0 "[ . 1]" 1
565 1 16 TYR QD 1 18 LYS H 5.000 . 6.010 5.869 5.523 6.069 0.059 8 0 "[ . 1]" 1
566 1 17 ASN HA 1 18 LYS H 3.500 . 4.300 3.600 3.587 3.611 . 0 0 "[ . 1]" 1
567 1 17 ASN HB3 1 18 LYS H 5.000 . 6.000 2.649 2.621 2.680 . 0 0 "[ . 1]" 1
568 1 17 ASN HB2 1 18 LYS H 5.000 . 6.000 3.898 3.864 3.951 . 0 0 "[ . 1]" 1
569 1 18 LYS HA 1 19 PRO QB 5.000 . 6.000 5.454 5.289 5.579 . 0 0 "[ . 1]" 1
570 1 18 LYS HA 1 19 PRO QD 3.750 . 5.250 3.525 3.476 3.572 . 0 0 "[ . 1]" 1
571 1 18 LYS HB3 1 19 PRO QD 5.000 . 6.000 3.107 1.977 3.410 . 0 0 "[ . 1]" 1
572 1 18 LYS QG 1 19 PRO QD 5.000 . 5.990 2.114 1.894 3.548 0.006 5 0 "[ . 1]" 1
573 1 18 LYS QZ 1 22 ASP OD1 6.000 . 6.990 8.697 6.676 9.657 2.667 4 9 "[*-*+**** *]" 1
574 1 18 LYS QB 1 23 LEU QD 6.000 . 6.990 5.502 5.317 5.667 . 0 0 "[ . 1]" 1
575 1 18 LYS QD 1 23 LEU QD 5.000 . 5.990 5.386 5.130 5.651 . 0 0 "[ . 1]" 1
576 1 18 LYS QE 1 23 LEU QD 5.000 . 5.990 6.029 4.997 6.269 0.279 2 0 "[ . 1]" 1
577 1 18 LYS H 1 19 PRO QD 5.000 . 6.000 2.179 1.982 2.367 . 0 0 "[ . 1]" 1
578 1 19 PRO HA 1 20 LEU H 5.000 . 6.000 3.349 3.102 3.459 . 0 0 "[ . 1]" 1
579 1 19 PRO QB 1 20 LEU H 5.000 . 6.000 3.818 3.708 4.000 . 0 0 "[ . 1]" 1
580 1 19 PRO QG 1 20 LEU H 5.000 . 6.000 3.362 3.147 4.156 . 0 0 "[ . 1]" 1
581 1 19 PRO QB 1 21 SER H 5.000 . 6.000 4.989 4.830 5.080 . 0 0 "[ . 1]" 1
582 1 19 PRO QG 1 21 SER H 5.000 . 6.000 5.558 5.411 5.864 . 0 0 "[ . 1]" 1
583 1 19 PRO QB 1 22 ASP H 3.700 . 4.680 3.753 3.554 3.822 . 0 0 "[ . 1]" 1
584 1 19 PRO QG 1 22 ASP H . . 4.500 5.080 5.019 5.168 0.668 1 10 [+*-*******] 1
585 1 19 PRO QD 1 22 ASP HB3 5.000 . 6.000 5.997 5.046 6.198 0.198 8 0 "[ . 1]" 1
586 1 19 PRO QD 1 22 ASP HB2 5.000 . 6.000 4.898 4.724 5.779 . 0 0 "[ . 1]" 1
587 1 16 TYR QD 1 20 LEU HA 6.000 . 7.010 4.537 3.617 5.795 . 0 0 "[ . 1]" 1
588 1 16 TYR QE 1 20 LEU HA 6.000 . 7.010 6.487 5.758 7.485 0.475 6 0 "[ . 1]" 1
589 1 16 TYR HB3 1 20 LEU HG 6.000 . 7.000 4.829 3.995 6.013 . 0 0 "[ . 1]" 1
590 1 16 TYR HB3 1 20 LEU HB2 6.000 . 7.000 3.865 2.818 6.148 . 0 0 "[ . 1]" 1
591 1 20 LEU HA 1 21 SER H 5.000 . 6.000 3.610 3.591 3.622 . 0 0 "[ . 1]" 1
592 1 20 LEU HG 1 21 SER H 5.000 . 6.000 3.861 3.625 4.336 . 0 0 "[ . 1]" 1
593 1 20 LEU H 1 21 SER H 5.000 . 6.000 3.038 2.933 3.144 . 0 0 "[ . 1]" 1
594 1 20 LEU HB3 1 21 SER H 5.000 . 6.000 2.791 2.391 3.754 . 0 0 "[ . 1]" 1
595 1 20 LEU HB2 1 21 SER H 5.000 . 6.000 3.649 2.711 3.949 . 0 0 "[ . 1]" 1
596 1 20 LEU QD 1 21 SER H 5.000 . 5.990 3.917 3.694 4.134 . 0 0 "[ . 1]" 1
597 1 20 LEU HA 1 22 ASP H 3.700 . 5.200 4.235 4.143 4.379 . 0 0 "[ . 1]" 1
598 1 20 LEU QB 1 22 ASP H 3.700 . 5.200 4.525 4.462 4.721 . 0 0 "[ . 1]" 1
599 1 20 LEU QD 1 22 ASP H 6.000 . 6.990 5.091 5.029 5.180 . 0 0 "[ . 1]" 1
600 1 20 LEU HA 1 23 LEU H 4.450 . 5.950 3.004 2.745 3.256 . 0 0 "[ . 1]" 1
601 1 20 LEU HA 1 23 LEU QD 5.000 . 5.990 2.380 2.148 2.701 . 0 0 "[ . 1]" 1
602 1 20 LEU HG 1 23 LEU QD 4.700 2.900 5.680 4.241 3.783 4.557 . 0 0 "[ . 1]" 1
603 1 20 LEU QD 1 23 LEU H 6.000 . 6.990 4.194 3.888 4.482 . 0 0 "[ . 1]" 1
604 1 20 LEU QD 1 23 LEU QD 6.000 . 7.010 2.374 1.877 2.829 0.023 9 0 "[ . 1]" 1
605 1 20 LEU QD 1 24 LEU QD 6.000 . 7.010 5.081 3.992 5.459 . 0 0 "[ . 1]" 1
606 1 20 LEU HA 1 25 ILE MD 6.000 . 6.990 3.949 3.285 5.230 . 0 0 "[ . 1]" 1
607 1 20 LEU QD 1 25 ILE MD 6.000 . 7.010 2.314 2.001 3.033 . 0 0 "[ . 1]" 1
608 1 20 LEU QD 1 42 HIS H 6.000 . 6.990 5.549 4.393 6.577 . 0 0 "[ . 1]" 1
609 1 20 LEU QD 1 43 LEU H 6.000 . 6.990 4.475 3.468 5.367 . 0 0 "[ . 1]" 1
610 1 20 LEU QD 1 49 PHE HZ 6.000 . 6.990 4.840 3.937 5.306 . 0 0 "[ . 1]" 1
611 1 20 LEU QD 1 49 PHE QD . 2.900 5.910 4.633 3.462 5.386 . 0 0 "[ . 1]" 1
612 1 20 LEU QD 1 56 TRP HZ3 6.000 . 6.990 6.261 5.037 6.904 . 0 0 "[ . 1]" 1
613 1 17 ASN QD 1 21 SER H 6.000 . 7.000 7.368 6.073 8.025 1.025 9 6 "[* .-**+*]" 1
614 1 21 SER HA 1 22 ASP H 5.000 . 6.000 3.511 3.494 3.534 . 0 0 "[ . 1]" 1
615 1 21 SER HA 1 23 LEU H 5.000 . 6.000 4.279 4.155 4.426 . 0 0 "[ . 1]" 1
616 1 18 LYS HB3 1 22 ASP QB 6.000 . 7.000 7.043 6.272 7.284 0.284 1 0 "[ . 1]" 1
617 1 18 LYS HB2 1 22 ASP QB 6.000 . 7.000 6.120 5.570 7.905 0.905 1 1 "[+ . 1]" 1
618 1 18 LYS QD 1 22 ASP QB 6.000 . 7.000 6.158 4.355 6.515 . 0 0 "[ . 1]" 1
619 1 18 LYS QG 1 22 ASP QB 6.000 . 6.990 6.310 5.121 6.636 . 0 0 "[ . 1]" 1
620 1 20 LEU H 1 22 ASP H 5.000 . 6.000 4.052 3.952 4.281 . 0 0 "[ . 1]" 1
621 1 20 LEU H 1 22 ASP HB3 5.000 . 6.000 6.238 5.305 6.388 0.388 10 0 "[ . 1]" 1
622 1 20 LEU H 1 22 ASP HB2 5.000 . 6.000 4.704 4.526 5.707 . 0 0 "[ . 1]" 1
623 1 18 LYS H 1 23 LEU QD 5.000 . 5.990 5.213 4.993 5.508 . 0 0 "[ . 1]" 1
624 1 27 CYS HA 1 28 ILE H 3.500 . 4.500 2.319 2.237 2.375 . 0 0 "[ . 1]" 1
625 1 27 CYS HA 1 28 ILE MG 4.050 . 5.800 4.027 3.208 4.424 . 0 0 "[ . 1]" 1
626 1 27 CYS H 1 28 ILE H 5.000 . 6.000 4.618 4.574 4.656 . 0 0 "[ . 1]" 1
627 1 27 CYS HB3 1 28 ILE H 5.000 . 6.000 3.151 2.873 3.349 . 0 0 "[ . 1]" 1
628 1 27 CYS HB2 1 28 ILE H 5.000 . 6.000 4.271 4.077 4.395 . 0 0 "[ . 1]" 1
629 1 27 CYS HA 1 59 ARG HA 5.000 . 7.000 5.583 5.000 6.020 . 0 0 "[ . 1]" 1
630 1 27 CYS HA 1 60 CYS H 4.410 . 5.910 3.114 2.644 3.530 . 0 0 "[ . 1]" 1
631 1 27 CYS H 1 60 CYS H 5.000 . 6.000 5.951 5.485 6.441 0.441 8 0 "[ . 1]" 1
632 1 27 CYS HB3 1 60 CYS H 5.000 . 6.000 4.819 4.313 5.300 . 0 0 "[ . 1]" 1
633 1 27 CYS HB3 1 60 CYS QB 5.000 . 6.000 3.188 2.492 3.852 . 0 0 "[ . 1]" 1
634 1 27 CYS HB2 1 60 CYS H 5.000 . 6.000 5.514 4.962 5.908 . 0 0 "[ . 1]" 1
635 1 27 CYS HB2 1 60 CYS QB 5.000 . 6.000 4.372 3.981 4.694 . 0 0 "[ . 1]" 1
636 1 28 ILE HA 1 29 ASN H 3.700 . 4.500 3.454 3.350 3.501 . 0 0 "[ . 1]" 1
637 1 28 ILE HB 1 29 ASN H 5.000 . 6.000 3.999 3.815 4.367 . 0 0 "[ . 1]" 1
638 1 28 ILE MD 1 29 ASN H 5.000 . 5.990 4.767 4.355 4.996 . 0 0 "[ . 1]" 1
639 1 28 ILE QG 1 29 ASN H 5.000 . 6.000 3.693 2.650 4.209 . 0 0 "[ . 1]" 1
640 1 28 ILE MG 1 29 ASN H 2.500 . 3.610 2.488 1.885 3.733 0.123 7 0 "[ . 1]" 1
641 1 28 ILE MG 1 29 ASN QD 5.000 . 5.990 3.958 2.923 5.068 . 0 0 "[ . 1]" 1
642 1 28 ILE HA 1 30 CYS H 3.700 . 5.500 5.305 4.267 5.563 0.063 8 0 "[ . 1]" 1
643 1 28 ILE HB 1 30 CYS H 5.000 . 6.000 6.086 5.818 6.337 0.337 6 0 "[ . 1]" 1
644 1 28 ILE MD 1 30 CYS H 5.000 . 5.990 6.492 5.667 7.012 1.022 9 7 "[-** * *+*]" 1
645 1 28 ILE QG 1 30 CYS H 5.000 . 6.000 5.497 4.093 6.101 0.101 9 0 "[ . 1]" 1
646 1 28 ILE MG 1 30 CYS H 5.000 . 5.990 4.224 3.647 5.223 . 0 0 "[ . 1]" 1
647 1 28 ILE H 1 31 GLN H 5.000 . 6.000 5.383 4.381 6.450 0.450 9 0 "[ . 1]" 1
648 1 28 ILE MD 1 31 GLN QE 5.000 . 5.990 5.160 4.827 5.686 . 0 0 "[ . 1]" 1
649 1 28 ILE QG 1 31 GLN H 5.000 . 6.450 6.323 5.297 6.737 0.287 2 0 "[ . 1]" 1
650 1 28 ILE QG 1 31 GLN QE 5.000 . 6.000 3.901 3.422 4.626 . 0 0 "[ . 1]" 1
651 1 28 ILE MG 1 31 GLN H 5.000 . 5.990 5.652 4.826 6.722 0.732 7 2 "[ -. + 1]" 1
652 1 28 ILE MD 1 50 HIS HD2 5.000 . 5.990 6.545 5.711 7.052 1.062 2 6 "[ + .****-]" 1
653 1 28 ILE HA 1 57 THR HG1 3.700 . 5.500 4.120 2.406 5.311 . 0 0 "[ . 1]" 1
654 1 28 ILE HB 1 58 GLY H 5.000 . 6.000 4.195 2.688 5.970 . 0 0 "[ . 1]" 1
655 1 28 ILE HB 1 59 ARG QD 6.000 . 6.990 7.178 4.652 8.428 1.438 6 6 "[* **.+* -]" 1
656 1 28 ILE HB 1 60 CYS H 6.000 . 7.000 4.741 3.581 6.334 . 0 0 "[ . 1]" 1
657 1 28 ILE QG 1 60 CYS H 6.000 . 7.000 5.510 4.391 6.801 . 0 0 "[ . 1]" 1
658 1 28 ILE MG 1 60 CYS H 6.000 . 6.990 3.675 2.943 4.269 . 0 0 "[ . 1]" 1
659 1 28 ILE HA 1 29 ASN HA 5.000 . 6.000 4.566 4.495 4.651 . 0 0 "[ . 1]" 1
660 1 28 ILE H 1 29 ASN H 4.010 . 6.010 2.505 2.409 2.636 . 0 0 "[ . 1]" 1
661 1 28 ILE MG 1 29 ASN HB3 4.450 . 5.950 3.058 2.079 4.844 . 0 0 "[ . 1]" 1
662 1 28 ILE MG 1 29 ASN HB2 4.450 . 5.950 4.264 3.333 6.178 0.228 7 0 "[ . 1]" 1
663 1 30 CYS H 1 60 CYS H 5.000 . 6.000 5.933 5.571 6.390 0.390 6 0 "[ . 1]" 1
664 1 28 ILE H 1 34 LEU QD 5.000 . 5.990 4.745 4.092 5.054 . 0 0 "[ . 1]" 1
665 1 34 LEU QD 1 58 GLY H 5.000 . 5.990 5.354 4.468 6.194 0.204 8 0 "[ . 1]" 1
666 1 34 LEU QD 1 59 ARG H 5.000 . 5.990 3.673 2.533 4.836 . 0 0 "[ . 1]" 1
667 1 34 LEU QD 1 59 ARG QH 5.000 . 6.010 2.809 1.844 3.745 0.056 9 0 "[ . 1]" 1
668 1 34 LEU QD 1 60 CYS H 5.000 . 5.990 4.041 3.850 4.490 . 0 0 "[ . 1]" 1
669 1 20 LEU QD 1 36 PRO QG 5.000 . 5.990 5.310 4.744 5.890 . 0 0 "[ . 1]" 1
670 1 20 LEU QD 1 39 LYS HA 5.000 . 7.000 3.184 2.812 3.598 . 0 0 "[ . 1]" 1
671 1 20 LEU QD 1 39 LYS QE 5.000 . 6.010 2.759 1.938 3.701 . 0 0 "[ . 1]" 1
672 1 20 LEU QD 1 39 LYS QG 5.000 . 6.010 2.149 1.872 2.627 0.028 1 0 "[ . 1]" 1
673 1 20 LEU QD 1 36 PRO QB 5.000 . 5.990 2.365 1.875 3.129 0.025 3 0 "[ . 1]" 1
674 1 20 LEU QD 1 39 LYS QD 4.050 . 5.800 1.857 1.697 2.380 0.253 3 0 "[ . 1]" 1
675 1 40 GLN QB 1 44 ASP H 5.000 . 5.990 4.892 4.150 5.123 . 0 0 "[ . 1]" 1
676 1 40 GLN QE 1 44 ASP H 5.000 . 6.000 3.088 2.416 5.109 . 0 0 "[ . 1]" 1
677 1 42 HIS HA 1 48 ARG QB 6.000 . 7.000 7.966 7.756 8.200 1.200 8 10 [*-*****+**] 1
678 1 20 LEU QD 1 43 LEU QD 3.750 . 5.250 1.893 1.602 2.251 0.048 8 0 "[ . 1]" 1
679 1 43 LEU HA 1 44 ASP H 3.500 . 4.300 3.522 3.466 3.572 . 0 0 "[ . 1]" 1
680 1 43 LEU HG 1 44 ASP H 5.000 . 6.000 4.129 3.984 4.314 . 0 0 "[ . 1]" 1
681 1 43 LEU HB3 1 44 ASP H 5.000 . 6.000 3.690 2.617 3.852 . 0 0 "[ . 1]" 1
682 1 43 LEU HB2 1 44 ASP H 5.000 . 6.000 2.811 2.644 3.838 . 0 0 "[ . 1]" 1
683 1 43 LEU QD 1 44 ASP H 5.000 . 5.990 4.071 3.994 4.146 . 0 0 "[ . 1]" 1
684 1 40 GLN QE 1 44 ASP HA 5.000 . 6.000 4.153 3.442 6.511 0.511 10 1 "[ . +]" 1
685 1 40 GLN QE 1 44 ASP QB 5.000 . 5.990 4.272 3.244 6.303 0.313 10 0 "[ . 1]" 1
686 1 41 ARG H 1 44 ASP QB 5.000 . 5.990 4.745 4.247 5.338 . 0 0 "[ . 1]" 1
687 1 44 ASP QB 1 46 LYS H 5.000 . 5.990 4.844 4.320 5.767 . 0 0 "[ . 1]" 1
688 1 9 GLY H 1 45 LYS HA 5.000 . 6.000 5.223 4.578 5.634 . 0 0 "[ . 1]" 1
689 1 9 GLY H 1 45 LYS QB 5.000 . 6.000 6.521 4.990 7.122 1.122 3 5 "[* +-. **1]" 1
690 1 9 GLY H 1 45 LYS QD 5.000 . 6.000 4.853 3.840 5.850 . 0 0 "[ . 1]" 1
691 1 10 THR H 1 45 LYS HA 5.000 . 6.000 5.221 3.190 7.060 1.060 2 1 "[ + . 1]" 1
692 1 44 ASP H 1 45 LYS QD 5.000 . 6.000 6.183 5.451 6.448 0.448 4 0 "[ . 1]" 1
693 1 45 LYS HA 1 46 LYS H 5.000 . 6.000 2.427 2.274 2.541 . 0 0 "[ . 1]" 1
694 1 45 LYS QB 1 46 LYS H 5.000 . 5.990 3.945 3.773 4.047 . 0 0 "[ . 1]" 1
695 1 45 LYS QG 1 46 LYS H 5.000 . 5.990 4.314 3.952 4.988 . 0 0 "[ . 1]" 1
696 1 8 TYR QE 1 46 LYS HA 6.000 . 7.010 6.431 5.218 7.586 0.576 2 1 "[ + . 1]" 1
697 1 8 TYR QD 1 46 LYS QG 6.000 . 7.010 6.342 5.684 6.718 . 0 0 "[ . 1]" 1
698 1 8 TYR QE 1 46 LYS QB 4.700 . 5.710 5.944 5.067 6.420 0.710 7 4 "[- *. + *]" 1
699 1 8 TYR QE 1 46 LYS QD 6.000 . 6.990 7.139 5.238 7.530 0.540 4 1 "[ +. 1]" 1
700 1 8 TYR QE 1 46 LYS QG 6.000 . 6.990 6.233 5.768 6.490 . 0 0 "[ . 1]" 1
701 1 45 LYS H 1 46 LYS H 4.010 . 5.760 2.677 2.401 3.265 . 0 0 "[ . 1]" 1
702 1 46 LYS QG 1 47 GLN H 5.000 . 6.000 2.418 2.056 3.679 . 0 0 "[ . 1]" 1
703 1 46 LYS QG 1 47 GLN QE 5.000 . 6.000 6.083 5.861 6.377 0.377 6 0 "[ . 1]" 1
704 1 46 LYS QD 1 49 PHE HZ 5.000 . 6.000 5.563 5.042 6.024 0.024 5 0 "[ . 1]" 1
705 1 46 LYS QD 1 49 PHE QD 5.000 . 6.110 2.311 1.933 2.944 . 0 0 "[ . 1]" 1
706 1 46 LYS H 1 47 GLN H 5.000 . 6.000 4.642 4.619 4.684 . 0 0 "[ . 1]" 1
707 1 47 GLN HA 1 48 ARG H 5.000 . 6.000 3.567 3.507 3.592 . 0 0 "[ . 1]" 1
708 1 8 TYR QD 1 48 ARG HE 5.000 . 6.010 5.589 4.316 7.174 1.164 8 3 "[ * . +-1]" 1
709 1 8 TYR QE 1 48 ARG HE 5.000 . 6.010 5.105 3.275 7.027 1.017 8 2 "[ - . + 1]" 1
710 1 47 GLN QE 1 48 ARG QH2 5.000 . 5.990 5.210 2.996 7.050 1.060 6 1 "[ .+ 1]" 1
711 1 48 ARG HE 1 49 PHE H 5.000 . 6.000 6.839 6.354 7.059 1.059 9 9 "[** *****+-]" 1
712 1 48 ARG H 1 49 PHE H 5.000 . 6.000 3.991 3.734 4.183 . 0 0 "[ . 1]" 1
713 1 49 PHE QD 1 58 GLY H 5.000 . 6.010 5.260 4.845 5.593 . 0 0 "[ . 1]" 1
714 1 49 PHE HZ 1 59 ARG H 5.000 . 6.000 4.013 3.544 4.520 . 0 0 "[ . 1]" 1
715 1 49 PHE HZ 1 59 ARG QH 5.000 . 5.990 4.852 1.894 7.092 1.102 10 4 "[* - . * +]" 1
716 1 49 PHE QD 1 59 ARG H 5.000 . 6.010 4.324 3.622 5.180 . 0 0 "[ . 1]" 1
717 1 49 PHE HZ 1 60 CYS QB 6.000 . 7.000 7.494 7.131 7.695 0.695 7 6 "[****. + -]" 1
718 1 50 HIS H 1 58 GLY H 5.000 . 6.000 4.812 4.565 5.097 . 0 0 "[ . 1]" 1
719 1 52 ILE HA 1 53 ARG HA 5.000 . 6.000 4.386 4.374 4.403 . 0 0 "[ . 1]" 1
720 1 52 ILE HA 1 53 ARG H 4.010 . 5.760 2.310 2.279 2.344 . 0 0 "[ . 1]" 1
721 1 52 ILE HB 1 53 ARG H 5.000 . 6.000 4.034 4.003 4.058 . 0 0 "[ . 1]" 1
722 1 52 ILE MD 1 53 ARG H 5.000 . 5.990 4.612 3.643 5.075 . 0 0 "[ . 1]" 1
723 1 52 ILE HG13 1 53 ARG H 5.000 . 6.000 5.194 5.109 5.378 . 0 0 "[ . 1]" 1
724 1 52 ILE HG12 1 53 ARG H 5.000 . 6.000 4.748 4.472 5.321 . 0 0 "[ . 1]" 1
725 1 52 ILE MG 1 53 ARG H 5.000 . 5.990 2.342 2.178 2.574 . 0 0 "[ . 1]" 1
726 1 52 ILE MG 1 53 ARG HA 4.450 . 5.950 4.246 4.112 4.373 . 0 0 "[ . 1]" 1
727 1 52 ILE MG 1 53 ARG HB3 5.000 . 5.990 4.069 3.467 4.861 . 0 0 "[ . 1]" 1
728 1 53 ARG HA 1 54 GLY H 3.700 . 4.500 2.187 2.138 2.229 . 0 0 "[ . 1]" 1
729 1 53 ARG H 1 54 GLY H 5.000 . 6.000 4.536 4.348 4.650 . 0 0 "[ . 1]" 1
730 1 53 ARG HB3 1 54 GLY H 5.000 . 6.000 3.777 3.031 4.390 . 0 0 "[ . 1]" 1
731 1 53 ARG HB2 1 54 GLY H 5.000 . 6.000 4.263 4.051 4.501 . 0 0 "[ . 1]" 1
732 1 53 ARG HD3 1 54 GLY H 5.000 . 6.000 5.282 4.569 6.322 0.322 1 0 "[ . 1]" 1
733 1 53 ARG QG 1 54 GLY H 5.000 . 5.990 3.435 2.747 4.034 . 0 0 "[ . 1]" 1
734 1 53 ARG HA 1 55 ARG H 5.000 . 6.000 3.625 3.469 3.759 . 0 0 "[ . 1]" 1
735 1 53 ARG HA 1 54 GLY HA3 5.000 . 6.000 4.471 4.425 4.526 . 0 0 "[ . 1]" 1
736 1 53 ARG HA 1 54 GLY HA2 5.000 . 6.000 4.452 4.408 4.502 . 0 0 "[ . 1]" 1
737 1 56 TRP HE3 1 58 GLY H 5.000 . 5.990 4.971 4.718 5.295 . 0 0 "[ . 1]" 1
738 1 28 ILE MD 1 57 THR HA 5.000 . 5.990 4.137 3.257 4.918 . 0 0 "[ . 1]" 1
739 1 28 ILE QG 1 57 THR HA 5.000 . 6.000 4.613 3.349 5.561 . 0 0 "[ . 1]" 1
740 1 28 ILE MG 1 57 THR HA 5.000 . 5.990 3.832 1.990 4.882 . 0 0 "[ . 1]" 1
741 1 28 ILE HA 1 57 THR HB 5.000 . 6.000 5.171 3.489 7.041 1.041 4 1 "[ +. 1]" 1
742 1 28 ILE MD 1 57 THR HB 5.000 . 5.990 3.076 2.010 4.881 . 0 0 "[ . 1]" 1
743 1 28 ILE MG 1 57 THR HB 5.000 . 5.990 3.931 2.044 5.513 . 0 0 "[ . 1]" 1
744 1 28 ILE H 1 57 THR HG1 5.000 . 5.990 4.419 3.696 4.981 . 0 0 "[ . 1]" 1
745 1 28 ILE MD 1 57 THR HG1 4.050 . 5.800 2.561 2.048 3.248 . 0 0 "[ . 1]" 1
746 1 57 THR HA 1 58 GLY H 2.500 . 3.500 2.354 2.253 2.459 . 0 0 "[ . 1]" 1
747 1 57 THR HB 1 58 GLY H 5.000 . 6.000 3.056 2.242 3.993 . 0 0 "[ . 1]" 1
748 1 57 THR HG1 1 58 GLY H 5.000 . 5.990 2.850 1.969 3.630 . 0 0 "[ . 1]" 1
749 1 28 ILE H 1 58 GLY H 5.000 . 6.000 4.177 3.490 5.187 . 0 0 "[ . 1]" 1
750 1 34 LEU QD 1 58 GLY QA 5.000 . 5.990 4.992 3.775 6.230 0.240 5 0 "[ . 1]" 1
751 1 49 PHE HZ 1 58 GLY QA 5.000 . 6.000 4.437 3.454 5.526 . 0 0 "[ . 1]" 1
752 1 49 PHE QD 1 58 GLY QA 5.000 . 6.010 2.514 2.111 2.841 . 0 0 "[ . 1]" 1
753 1 49 PHE QE 1 58 GLY QA 5.000 . 6.010 2.534 2.088 3.402 . 0 0 "[ . 1]" 1
754 1 57 THR H 1 58 GLY H 4.500 . 5.500 4.487 4.447 4.527 . 0 0 "[ . 1]" 1
755 1 58 GLY H 1 59 ARG H 5.000 . 6.000 2.770 2.031 3.371 . 0 0 "[ . 1]" 1
756 1 58 GLY QA 1 59 ARG H 5.000 . 6.000 2.593 2.290 2.819 . 0 0 "[ . 1]" 1
757 1 58 GLY QA 1 59 ARG QH 5.000 . 5.990 5.698 4.620 6.181 0.191 7 0 "[ . 1]" 1
758 1 27 CYS H 1 59 ARG HA 6.000 . 7.000 7.876 6.840 8.284 1.284 10 8 "[*** ** -*+]" 1
759 1 27 CYS QB 1 59 ARG HA 6.000 . 7.000 6.711 5.829 7.246 0.246 1 0 "[ . 1]" 1
760 1 27 CYS QB 1 59 ARG QB 5.000 . 5.990 4.504 3.235 5.203 . 0 0 "[ . 1]" 1
761 1 28 ILE H 1 59 ARG HA 5.510 . 6.760 6.411 5.913 6.874 0.114 9 0 "[ . 1]" 1
762 1 28 ILE MG 1 59 ARG HA 6.000 . 6.990 6.530 5.871 7.215 0.225 9 0 "[ . 1]" 1
763 1 28 ILE MG 1 59 ARG QD 5.000 . 6.010 6.060 5.081 7.067 1.057 1 3 "[+ * . -]" 1
764 1 28 ILE H 1 59 ARG QG 5.000 . 5.990 4.698 2.476 5.455 . 0 0 "[ . 1]" 1
765 1 28 ILE MD 1 59 ARG QG 5.000 . 6.010 6.789 4.708 7.316 1.306 10 8 "[* ***-** +]" 1
766 1 28 ILE MG 1 59 ARG QG 3.700 . 4.680 5.406 3.714 5.893 1.213 3 8 "[* +****- *]" 1
767 1 29 ASN H 1 59 ARG HA 7.000 2.900 8.000 8.150 7.870 8.719 0.719 6 1 "[ .+ 1]" 1
768 1 29 ASN H 1 59 ARG QG 5.000 . 5.990 5.832 4.302 6.620 0.630 6 1 "[ .+ 1]" 1
769 1 29 ASN QD 1 59 ARG QG 5.000 . 5.990 5.927 5.627 6.537 0.547 5 1 "[ + 1]" 1
770 1 30 CYS H 1 59 ARG QG 5.000 . 5.990 5.915 5.107 6.574 0.584 6 2 "[ -+ 1]" 1
771 1 31 GLN H 1 59 ARG QG 5.000 . 5.990 7.211 6.903 7.479 1.489 8 10 [****-**+**] 1
772 1 31 GLN QE 1 59 ARG QG 5.000 . 5.990 6.695 5.359 7.228 1.238 10 7 "[* *-*** +]" 1
773 1 34 LEU QD 1 59 ARG HA 6.000 . 6.990 3.773 3.038 4.684 . 0 0 "[ . 1]" 1
774 1 49 PHE QD 1 59 ARG QH 5.000 . 6.110 5.972 3.782 7.324 1.214 4 6 "[*-*+. * *]" 1
775 1 59 ARG HA 1 60 CYS H 3.700 . 4.500 3.522 3.484 3.564 . 0 0 "[ . 1]" 1
776 1 59 ARG HA 1 60 CYS QB 5.000 . 6.000 5.152 5.104 5.228 . 0 0 "[ . 1]" 1
777 1 59 ARG H 1 60 CYS H 5.000 . 6.000 2.740 2.502 2.911 . 0 0 "[ . 1]" 1
778 1 59 ARG QB 1 60 CYS H 3.700 . 5.500 2.630 2.302 3.366 . 0 0 "[ . 1]" 1
779 1 59 ARG QG 1 60 CYS H 5.000 . 5.990 2.999 1.554 3.590 0.346 2 0 "[ . 1]" 1
780 1 59 ARG QD 1 60 CYS H 5.000 . 5.990 4.248 3.597 4.572 . 0 0 "[ . 1]" 1
781 1 59 ARG QG 1 62 SER H 5.000 . 5.990 4.366 3.678 4.972 . 0 0 "[ . 1]" 1
782 1 59 ARG HA 1 63 CYS H 6.000 . 7.000 5.073 4.844 5.236 . 0 0 "[ . 1]" 1
783 1 59 ARG HA 1 63 CYS QB 6.000 . 7.000 6.614 6.470 6.754 . 0 0 "[ . 1]" 1
784 1 59 ARG QG 1 63 CYS H 3.700 . 5.500 4.492 3.733 5.336 . 0 0 "[ . 1]" 1
785 1 59 ARG QG 1 64 SER H 5.000 . 5.990 6.696 6.041 7.189 1.199 9 7 "[ * **-**+1]" 1
786 1 27 CYS HB3 1 60 CYS HA 5.000 . 6.000 4.364 3.950 4.685 . 0 0 "[ . 1]" 1
787 1 27 CYS HB2 1 60 CYS HA 5.000 . 6.000 5.259 4.966 5.504 . 0 0 "[ . 1]" 1
788 1 27 CYS H 1 60 CYS QB 5.000 . 6.000 5.170 4.716 5.306 . 0 0 "[ . 1]" 1
789 1 30 CYS H 1 60 CYS QB 5.510 2.410 6.510 3.877 3.517 4.493 . 0 0 "[ . 1]" 1
790 1 34 LEU QD 1 60 CYS HA 4.700 . 5.720 4.573 3.358 5.572 . 0 0 "[ . 1]" 1
791 1 34 LEU QD 1 60 CYS QB 4.450 . 5.800 4.456 4.076 4.881 . 0 0 "[ . 1]" 1
792 1 60 CYS HA 1 61 MET H 3.550 . 5.050 3.485 3.440 3.524 . 0 0 "[ . 1]" 1
793 1 60 CYS QB 1 61 MET H 5.000 . 6.000 2.912 2.797 3.120 . 0 0 "[ . 1]" 1
794 1 60 CYS HA 1 62 SER H 4.500 . 5.500 3.872 3.808 3.970 . 0 0 "[ . 1]" 1
795 1 60 CYS QB 1 62 SER H 5.000 . 6.000 4.690 4.605 4.865 . 0 0 "[ . 1]" 1
796 1 60 CYS QB 1 63 CYS QB 5.000 . 6.000 3.837 3.529 3.976 . 0 0 "[ . 1]" 1
797 1 60 CYS H 1 64 SER H 5.000 . 6.000 6.569 6.210 6.716 0.716 1 7 "[+ *-** **]" 1
798 1 60 CYS H 1 61 MET H 5.000 . 6.000 2.613 2.367 2.768 . 0 0 "[ . 1]" 1
799 1 60 CYS H 1 62 SER H 5.000 . 6.000 4.232 4.096 4.416 . 0 0 "[ . 1]" 1
800 1 60 CYS H 1 63 CYS H 5.000 . 6.000 4.799 4.729 4.909 . 0 0 "[ . 1]" 1
801 1 60 CYS H 1 63 CYS QB 5.000 . 6.000 5.286 5.037 5.386 . 0 0 "[ . 1]" 1
802 1 7 LEU QD 1 24 LEU QD 5.000 . 6.010 6.017 5.553 6.316 0.306 3 0 "[ . 1]" 1
803 1 22 ASP HA 1 24 LEU H 5.000 . 6.000 5.547 4.308 6.470 0.470 9 0 "[ . 1]" 1
804 1 22 ASP H 1 24 LEU H 5.000 . 6.000 6.003 4.375 7.049 1.049 9 6 "[***-.* +1]" 1
805 1 23 LEU HA 1 24 LEU H 3.700 . 4.500 2.797 2.248 3.608 . 0 0 "[ . 1]" 1
806 1 23 LEU HG 1 24 LEU H 5.000 . 6.000 4.737 4.160 5.118 . 0 0 "[ . 1]" 1
807 1 23 LEU H 1 24 LEU H 5.000 . 6.000 3.925 2.783 4.633 . 0 0 "[ . 1]" 1
808 1 23 LEU QB 1 24 LEU H 5.000 . 5.990 2.679 2.492 2.879 . 0 0 "[ . 1]" 1
809 1 23 LEU QD 1 24 LEU H 5.000 . 5.990 3.690 3.336 4.150 . 0 0 "[ . 1]" 1
810 1 16 TYR QD 1 24 LEU QD 5.000 . 6.110 5.982 4.791 6.456 0.346 1 0 "[ . 1]" 1
811 1 16 TYR QE 1 24 LEU QD 5.000 . 6.110 5.805 4.933 6.086 . 0 0 "[ . 1]" 1
812 1 23 LEU QD 1 24 LEU QD 5.000 . 6.010 3.717 3.059 5.150 . 0 0 "[ . 1]" 1
813 1 24 LEU HA 1 25 ILE H 2.500 . 3.000 2.311 2.131 2.574 . 0 0 "[ . 1]" 1
814 1 24 LEU HG 1 25 ILE H 3.700 . 4.500 4.696 4.393 5.569 1.069 4 2 "[ +. -1]" 1
815 1 24 LEU HB3 1 25 ILE H 3.700 . 4.680 4.390 3.515 4.697 0.017 8 0 "[ . 1]" 1
816 1 24 LEU HB3 1 25 ILE MD 5.000 . 5.990 4.844 3.416 5.294 . 0 0 "[ . 1]" 1
817 1 24 LEU HB2 1 25 ILE H 5.000 . 6.000 4.032 3.368 4.779 . 0 0 "[ . 1]" 1
818 1 24 LEU QD 1 49 PHE QD 6.000 . 7.110 7.211 6.798 7.943 0.833 9 2 "[ - . +1]" 1
819 1 24 LEU QD 1 56 TRP HD1 5.000 . 6.010 2.384 1.949 3.278 . 0 0 "[ . 1]" 1
820 1 24 LEU QD 1 56 TRP HE1 5.000 . 6.010 4.015 3.104 4.402 . 0 0 "[ . 1]" 1
821 1 24 LEU QD 1 56 TRP HZ2 5.000 . 5.990 6.007 5.389 6.237 0.247 9 0 "[ . 1]" 1
822 1 24 LEU QD 1 25 ILE MD 5.000 . 6.010 3.348 2.262 4.229 . 0 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 29
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 36.178
_Distance_constraint_stats_list.Viol_max 0.230
_Distance_constraint_stats_list.Viol_rms 0.0375
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0125
_Distance_constraint_stats_list.Viol_average_violations_only 0.0882
_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 5 TYR 1.602 0.230 8 0 "[ . 1]"
1 6 SER 0.302 0.118 8 0 "[ . 1]"
1 7 LEU 0.490 0.115 7 0 "[ . 1]"
1 27 CYS 0.000 0.000 . 0 "[ . 1]"
1 30 CYS 0.000 0.000 . 0 "[ . 1]"
1 49 PHE 0.490 0.115 7 0 "[ . 1]"
1 50 HIS 1.292 0.151 7 0 "[ . 1]"
1 51 ASN 1.662 0.230 8 0 "[ . 1]"
1 52 ILE 0.174 0.078 9 0 "[ . 1]"
1 55 ARG 0.174 0.078 9 0 "[ . 1]"
1 56 TRP 0.021 0.021 1 0 "[ . 1]"
1 57 THR 1.029 0.151 7 0 "[ . 1]"
1 58 GLY 0.000 0.000 . 0 "[ . 1]"
1 60 CYS 0.000 0.000 . 0 "[ . 1]"
1 63 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 7 LEU H 1 49 PHE O 2.000 . 2.300 2.242 1.872 2.415 0.115 7 0 "[ . 1]" 2
2 1 7 LEU N 1 49 PHE O 3.000 2.400 3.400 3.045 2.591 3.285 . 0 0 "[ . 1]" 2
3 1 5 TYR O 1 51 ASN H 2.000 . 2.300 1.733 1.535 2.037 . 0 0 "[ . 1]" 2
4 1 5 TYR O 1 51 ASN N 3.000 2.400 3.400 2.553 2.387 2.823 0.013 9 0 "[ . 1]" 2
5 1 5 TYR H 1 51 ASN O 2.000 . 2.300 2.459 2.390 2.530 0.230 8 0 "[ . 1]" 2
6 1 5 TYR N 1 51 ASN O 3.000 2.400 3.400 3.293 3.220 3.379 . 0 0 "[ . 1]" 2
7 1 50 HIS H 1 57 THR O 2.000 . 2.300 2.374 2.279 2.451 0.151 7 0 "[ . 1]" 2
8 1 50 HIS N 1 57 THR O 3.000 2.400 3.400 3.181 3.052 3.291 . 0 0 "[ . 1]" 2
9 1 50 HIS O 1 57 THR H 2.000 . 2.300 1.828 1.637 1.979 . 0 0 "[ . 1]" 2
10 1 50 HIS O 1 57 THR N 3.000 2.400 3.400 2.748 2.488 2.926 . 0 0 "[ . 1]" 2
11 1 52 ILE H 1 55 ARG O 2.000 . 2.300 1.878 1.680 2.009 . 0 0 "[ . 1]" 2
12 1 52 ILE N 1 55 ARG O 3.000 2.400 3.400 2.674 2.496 2.817 . 0 0 "[ . 1]" 2
13 1 52 ILE O 1 55 ARG H 2.000 . 2.300 1.935 1.739 2.116 . 0 0 "[ . 1]" 2
14 1 52 ILE O 1 55 ARG N 3.000 2.400 3.400 2.755 2.619 2.838 . 0 0 "[ . 1]" 2
15 1 51 ASN HA 1 56 TRP HA 2.300 . 2.600 2.444 2.251 2.621 0.021 1 0 "[ . 1]" 2
16 1 6 SER HA 1 50 HIS HA 2.300 . 2.600 2.457 2.150 2.718 0.118 8 0 "[ . 1]" 2
17 1 6 SER HA 1 51 ASN H 3.200 . 3.950 2.249 1.761 2.457 0.039 6 0 "[ . 1]" 2
18 1 51 ASN HA 1 57 THR H 3.200 . 3.950 2.824 2.361 3.154 . 0 0 "[ . 1]" 2
19 1 52 ILE H 1 56 TRP HA 3.200 . 3.950 2.429 2.315 2.538 . 0 0 "[ . 1]" 2
20 1 50 HIS H 1 58 GLY QA 3.200 . 3.950 3.077 2.738 3.423 . 0 0 "[ . 1]" 2
21 1 7 LEU H 1 49 PHE H 3.300 . 4.050 3.778 3.203 4.140 0.090 7 0 "[ . 1]" 2
22 1 50 HIS H 1 57 THR H 3.300 . 4.050 3.999 3.812 4.162 0.112 3 0 "[ . 1]" 2
23 1 52 ILE H 1 55 ARG H 3.300 . 4.050 3.934 3.646 4.128 0.078 9 0 "[ . 1]" 2
24 1 27 CYS SG 1 30 CYS SG 4.100 3.600 4.600 3.733 3.691 3.780 . 0 0 "[ . 1]" 2
25 1 27 CYS SG 1 60 CYS SG 4.100 3.600 4.600 3.695 3.664 3.720 . 0 0 "[ . 1]" 2
26 1 27 CYS SG 1 63 CYS SG 4.100 3.600 4.600 3.775 3.716 3.814 . 0 0 "[ . 1]" 2
27 1 30 CYS SG 1 60 CYS SG 4.100 3.600 4.600 3.781 3.763 3.809 . 0 0 "[ . 1]" 2
28 1 30 CYS SG 1 63 CYS SG 4.100 3.600 4.600 3.764 3.687 3.808 . 0 0 "[ . 1]" 2
29 1 60 CYS SG 1 63 CYS SG 4.100 3.600 4.600 3.752 3.736 3.767 . 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 12
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 63.586
_Distance_constraint_stats_list.Viol_max 0.411
_Distance_constraint_stats_list.Viol_rms 0.0929
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0530
_Distance_constraint_stats_list.Viol_average_violations_only 0.1247
_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 13 GLU 0.627 0.149 5 0 "[ . 1]"
1 17 ASN 0.627 0.149 5 0 "[ . 1]"
1 38 GLU 2.034 0.284 5 0 "[ . 1]"
1 39 LYS 0.412 0.124 7 0 "[ . 1]"
1 40 GLN 0.480 0.212 10 0 "[ . 1]"
1 41 ARG 2.518 0.411 9 0 "[ . 1]"
1 42 HIS 2.034 0.284 5 0 "[ . 1]"
1 43 LEU 0.412 0.124 7 0 "[ . 1]"
1 44 ASP 0.480 0.212 10 0 "[ . 1]"
1 45 LYS 2.518 0.411 9 0 "[ . 1]"
1 60 CYS 0.286 0.084 1 0 "[ . 1]"
1 64 SER 0.286 0.084 1 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 13 GLU O 1 17 ASN H 1.900 . 2.000 1.976 1.629 2.149 0.149 5 0 "[ . 1]" 3
2 1 13 GLU O 1 17 ASN N 2.900 2.600 3.400 2.796 2.458 2.926 0.142 1 0 "[ . 1]" 3
3 1 38 GLU O 1 42 HIS H 1.900 . 2.000 2.203 2.085 2.284 0.284 5 0 "[ . 1]" 3
4 1 38 GLU O 1 42 HIS N 2.900 2.600 3.400 3.122 3.003 3.205 . 0 0 "[ . 1]" 3
5 1 39 LYS O 1 43 LEU H 1.900 . 2.000 1.837 1.609 2.124 0.124 7 0 "[ . 1]" 3
6 1 39 LYS O 1 43 LEU N 2.900 2.600 3.400 2.790 2.489 3.085 0.111 9 0 "[ . 1]" 3
7 1 40 GLN O 1 44 ASP H 1.900 . 2.000 1.724 1.542 1.882 . 0 0 "[ . 1]" 3
8 1 40 GLN O 1 44 ASP N 2.900 2.600 3.400 2.588 2.388 2.791 0.212 10 0 "[ . 1]" 3
9 1 41 ARG O 1 45 LYS H 1.900 . 2.000 2.251 2.084 2.411 0.411 9 0 "[ . 1]" 3
10 1 41 ARG O 1 45 LYS N 2.900 2.600 3.400 3.132 2.934 3.412 0.012 9 0 "[ . 1]" 3
11 1 60 CYS O 1 64 SER H 1.900 . 2.400 2.382 2.036 2.484 0.084 1 0 "[ . 1]" 3
12 1 60 CYS O 1 64 SER N 2.900 2.600 3.800 3.152 2.768 3.281 . 0 0 "[ . 1]" 3
stop_
save_
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