NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
487415 |
2kpy   |
16111 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kpy
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 640
_Distance_constraint_stats_list.Viol_count 1294
_Distance_constraint_stats_list.Viol_total 2424.619
_Distance_constraint_stats_list.Viol_max 0.978
_Distance_constraint_stats_list.Viol_rms 0.0479
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0095
_Distance_constraint_stats_list.Viol_average_violations_only 0.0937
_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 SER 0.720 0.695 15 1 "[ . 1 + 2]"
1 4 LYS 0.321 0.077 17 0 "[ . 1 . 2]"
1 5 LEU 0.796 0.155 10 0 "[ . 1 . 2]"
1 6 CYS 1.747 0.104 13 0 "[ . 1 . 2]"
1 7 GLU 2.221 0.737 2 1 "[ + . 1 . 2]"
1 8 LYS 1.189 0.576 1 1 "[+ . 1 . 2]"
1 9 THR 1.923 0.888 3 1 "[ + . 1 . 2]"
1 10 SER 10.876 0.888 3 1 "[ + . 1 . 2]"
1 11 LYS 7.177 0.568 3 1 "[ + . 1 . 2]"
1 12 THR 3.017 0.230 14 0 "[ . 1 . 2]"
1 13 TYR 5.118 0.406 12 0 "[ . 1 . 2]"
1 14 SER 1.957 0.380 10 0 "[ . 1 . 2]"
1 15 GLY 5.597 0.978 18 4 "[* . * 1 - . + 2]"
1 16 LYS 5.255 0.978 18 4 "[* . * 1 - . + 2]"
1 17 CYS 0.371 0.150 18 0 "[ . 1 . 2]"
1 18 ASP 8.553 0.685 17 2 "[ . 1 . + -2]"
1 19 ASN 0.440 0.119 19 0 "[ . 1 . 2]"
1 20 LYS 5.713 0.417 19 0 "[ . 1 . 2]"
1 21 LYS 13.227 0.798 20 4 "[ . 1* . * -+]"
1 22 CYS 1.273 0.184 15 0 "[ . 1 . 2]"
1 23 ASP 1.817 0.090 1 0 "[ . 1 . 2]"
1 24 LYS 7.503 0.207 7 0 "[ . 1 . 2]"
1 25 LYS 1.755 0.212 14 0 "[ . 1 . 2]"
1 26 CYS 1.484 0.156 19 0 "[ . 1 . 2]"
1 27 ILE 12.174 0.355 9 0 "[ . 1 . 2]"
1 28 GLU 9.027 0.355 9 0 "[ . 1 . 2]"
1 29 TRP 2.887 0.806 20 1 "[ . 1 . +]"
1 30 GLU 4.355 0.806 20 1 "[ . 1 . +]"
1 31 LYS 5.878 0.324 12 0 "[ . 1 . 2]"
1 32 ALA 1.202 0.106 14 0 "[ . 1 . 2]"
1 33 GLN 1.947 0.581 20 2 "[ . 1 - +]"
1 34 HIS 0.007 0.007 8 0 "[ . 1 . 2]"
1 35 GLY 2.286 0.400 19 0 "[ . 1 . 2]"
1 36 ALA 4.445 0.352 14 0 "[ . 1 . 2]"
1 37 CYS 6.478 0.358 16 0 "[ . 1 . 2]"
1 38 HIS 2.462 0.195 6 0 "[ . 1 . 2]"
1 39 LYS 3.451 0.312 1 0 "[ . 1 . 2]"
1 40 ARG 0.007 0.005 18 0 "[ . 1 . 2]"
1 41 GLU 0.867 0.509 15 1 "[ . 1 + 2]"
1 42 ALA 2.411 0.531 15 1 "[ . 1 + 2]"
1 43 GLY 0.851 0.615 19 1 "[ . 1 . +2]"
1 44 LYS 6.155 0.709 10 6 "[ .* *+ *- *2]"
1 45 GLU 9.972 0.358 16 0 "[ . 1 . 2]"
1 46 SER 4.016 0.819 3 1 "[ + . 1 . 2]"
1 47 CYS 2.397 0.213 19 0 "[ . 1 . 2]"
1 48 PHE 4.446 0.140 9 0 "[ . 1 . 2]"
1 49 CYS 0.913 0.576 1 1 "[+ . 1 . 2]"
1 50 TYR 2.429 0.581 20 2 "[ . 1 - +]"
1 51 PHE 3.680 0.737 2 1 "[ + . 1 . 2]"
1 52 ASP 0.724 0.149 4 0 "[ . 1 . 2]"
1 53 CYS 1.246 0.098 1 0 "[ . 1 . 2]"
1 54 SER 0.801 0.158 9 0 "[ . 1 . 2]"
1 55 LYS 2.411 0.695 15 1 "[ . 1 + 2]"
1 56 SER 1.044 0.306 15 0 "[ . 1 . 2]"
1 57 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 PRO 1.419 0.349 9 0 "[ . 1 . 2]"
1 59 GLY 1.419 0.349 9 0 "[ . 1 . 2]"
1 60 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 PRO 1.230 0.225 18 0 "[ . 1 . 2]"
1 63 ALA 0.862 0.104 13 0 "[ . 1 . 2]"
1 64 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 PRO 0.045 0.036 20 0 "[ . 1 . 2]"
1 66 GLY 0.104 0.099 20 0 "[ . 1 . 2]"
1 67 ALA 0.469 0.233 13 0 "[ . 1 . 2]"
1 68 ALA 0.345 0.134 13 0 "[ . 1 . 2]"
1 69 PRO 0.563 0.233 13 0 "[ . 1 . 2]"
1 70 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 ALA 0.412 0.114 13 0 "[ . 1 . 2]"
1 73 ALA 0.412 0.114 13 0 "[ . 1 . 2]"
1 76 SER 0.008 0.005 7 0 "[ . 1 . 2]"
1 77 PRO 0.103 0.075 9 0 "[ . 1 . 2]"
1 78 SER 0.103 0.075 9 0 "[ . 1 . 2]"
1 80 PRO 0.454 0.124 14 0 "[ . 1 . 2]"
1 81 ALA 0.454 0.124 14 0 "[ . 1 . 2]"
1 82 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 90 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 SER 3.431 0.332 16 0 "[ . 1 . 2]"
1 95 PRO 3.431 0.332 16 0 "[ . 1 . 2]"
1 96 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 ASP 0.036 0.036 15 0 "[ . 1 . 2]"
1 99 GLY 0.036 0.036 15 0 "[ . 1 . 2]"
1 100 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 101 SER 0.158 0.053 17 0 "[ . 1 . 2]"
1 103 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 104 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 105 PRO 0.871 0.425 5 0 "[ . 1 . 2]"
1 106 SER 0.871 0.425 5 0 "[ . 1 . 2]"
1 107 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 108 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 SER HA 1 55 LYS HB2 . . 4.460 3.792 2.141 5.155 0.695 15 1 "[ . 1 + 2]" 1
2 1 3 SER QB 1 4 LYS H . . 5.370 3.440 2.881 3.901 . 0 0 "[ . 1 . 2]" 1
3 1 3 SER QB 1 4 LYS QB . . 4.720 4.498 4.274 4.630 . 0 0 "[ . 1 . 2]" 1
4 1 4 LYS H 1 53 CYS H . . 5.000 3.794 3.668 3.970 . 0 0 "[ . 1 . 2]" 1
5 1 4 LYS HA 1 4 LYS QG . . 3.610 2.620 2.011 3.379 . 0 0 "[ . 1 . 2]" 1
6 1 4 LYS HA 1 5 LEU H . . 2.880 2.596 2.292 2.788 . 0 0 "[ . 1 . 2]" 1
7 1 4 LYS HA 1 5 LEU HA . . 4.670 4.412 4.338 4.517 . 0 0 "[ . 1 . 2]" 1
8 1 4 LYS HA 1 5 LEU QD . . 5.320 4.100 3.170 5.099 . 0 0 "[ . 1 . 2]" 1
9 1 4 LYS QB 1 4 LYS QE . . 4.390 2.935 2.079 3.707 . 0 0 "[ . 1 . 2]" 1
10 1 4 LYS QB 1 5 LEU H . . 3.220 2.374 1.804 3.165 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS QB 1 53 CYS H . . 5.420 4.818 4.333 5.230 . 0 0 "[ . 1 . 2]" 1
12 1 4 LYS QD 1 62 PRO HA . . 4.200 4.102 3.556 4.277 0.077 17 0 "[ . 1 . 2]" 1
13 1 4 LYS QE 1 4 LYS QG . . 3.450 2.169 1.971 2.396 . 0 0 "[ . 1 . 2]" 1
14 1 4 LYS QG 1 5 LEU H . . 4.870 2.934 1.998 4.102 . 0 0 "[ . 1 . 2]" 1
15 1 5 LEU H 1 5 LEU HB2 . . 3.670 2.376 2.143 2.853 . 0 0 "[ . 1 . 2]" 1
16 1 5 LEU H 1 5 LEU HB3 . . 3.830 3.365 2.932 3.610 . 0 0 "[ . 1 . 2]" 1
17 1 5 LEU H 1 5 LEU QD . . 4.500 3.346 2.434 3.909 . 0 0 "[ . 1 . 2]" 1
18 1 5 LEU H 1 6 CYS H . . 4.780 4.502 4.384 4.597 . 0 0 "[ . 1 . 2]" 1
19 1 5 LEU H 1 53 CYS H . . 5.500 4.491 4.227 4.722 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU HA 1 6 CYS H . . 3.050 2.249 2.187 2.302 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU HA 1 6 CYS HB2 . . 4.760 4.378 4.202 4.488 . 0 0 "[ . 1 . 2]" 1
22 1 5 LEU HA 1 51 PHE H . . 5.000 4.914 4.636 5.155 0.155 10 0 "[ . 1 . 2]" 1
23 1 5 LEU HA 1 52 ASP HA . . 4.060 2.538 2.152 2.871 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU HA 1 53 CYS H . . 4.090 2.259 1.958 2.638 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU HB2 1 6 CYS H . . 4.390 4.202 3.886 4.364 . 0 0 "[ . 1 . 2]" 1
26 1 5 LEU HB3 1 6 CYS H . . 4.080 3.107 2.731 3.613 . 0 0 "[ . 1 . 2]" 1
27 1 5 LEU HB3 1 51 PHE H . . 5.270 4.588 4.033 5.320 0.050 20 0 "[ . 1 . 2]" 1
28 1 5 LEU HB3 1 53 CYS H . . 5.050 4.973 4.716 5.148 0.098 1 0 "[ . 1 . 2]" 1
29 1 5 LEU QD 1 6 CYS H . . 4.680 3.146 2.291 3.836 . 0 0 "[ . 1 . 2]" 1
30 1 5 LEU QD 1 50 TYR QB . . 4.120 2.795 2.243 4.043 . 0 0 "[ . 1 . 2]" 1
31 1 5 LEU QD 1 50 TYR QE . . 5.340 4.514 1.873 5.380 0.040 15 0 "[ . 1 . 2]" 1
32 1 5 LEU QD 1 51 PHE H . . 5.500 3.157 1.930 4.240 . 0 0 "[ . 1 . 2]" 1
33 1 5 LEU QD 1 52 ASP H . . 5.170 3.908 2.958 4.852 . 0 0 "[ . 1 . 2]" 1
34 1 5 LEU QD 1 52 ASP HA . . 5.490 2.843 1.936 3.501 . 0 0 "[ . 1 . 2]" 1
35 1 5 LEU QD 1 53 CYS H . . 4.800 3.850 2.720 4.510 . 0 0 "[ . 1 . 2]" 1
36 1 5 LEU HG 1 52 ASP HA . . 4.230 2.455 1.976 3.552 . 0 0 "[ . 1 . 2]" 1
37 1 5 LEU HG 1 52 ASP QB . . 4.330 3.549 2.856 4.075 . 0 0 "[ . 1 . 2]" 1
38 1 6 CYS H 1 6 CYS HB3 . . 3.920 3.698 3.593 3.756 . 0 0 "[ . 1 . 2]" 1
39 1 6 CYS H 1 51 PHE H . . 4.110 3.184 2.787 3.428 . 0 0 "[ . 1 . 2]" 1
40 1 6 CYS H 1 52 ASP HA . . 4.990 3.405 3.047 3.778 . 0 0 "[ . 1 . 2]" 1
41 1 6 CYS H 1 53 CYS H . . 5.070 3.390 2.946 3.708 . 0 0 "[ . 1 . 2]" 1
42 1 6 CYS HA 1 7 GLU H . . 3.160 2.198 2.150 2.277 . 0 0 "[ . 1 . 2]" 1
43 1 6 CYS HA 1 7 GLU HA . . 4.880 4.410 4.388 4.447 . 0 0 "[ . 1 . 2]" 1
44 1 6 CYS HA 1 62 PRO HA . . 5.000 4.157 3.774 4.874 . 0 0 "[ . 1 . 2]" 1
45 1 6 CYS HA 1 62 PRO HB2 . . 4.960 4.354 3.402 5.019 0.059 13 0 "[ . 1 . 2]" 1
46 1 6 CYS HA 1 63 ALA H . . 3.710 3.710 3.306 3.814 0.104 13 0 "[ . 1 . 2]" 1
47 1 6 CYS HA 1 63 ALA MB . . 4.970 4.526 2.948 5.049 0.079 10 0 "[ . 1 . 2]" 1
48 1 6 CYS HB2 1 7 GLU H . . 4.610 4.173 3.918 4.342 . 0 0 "[ . 1 . 2]" 1
49 1 6 CYS HB2 1 53 CYS HA . . 4.550 4.591 4.541 4.639 0.089 10 0 "[ . 1 . 2]" 1
50 1 6 CYS HB3 1 51 PHE H . . 5.130 4.832 4.242 5.153 0.023 17 0 "[ . 1 . 2]" 1
51 1 7 GLU H 1 62 PRO HA . . 5.080 4.960 4.234 5.201 0.121 17 0 "[ . 1 . 2]" 1
52 1 7 GLU H 1 62 PRO HB2 . . 4.310 3.917 3.082 4.535 0.225 18 0 "[ . 1 . 2]" 1
53 1 7 GLU H 1 63 ALA H . . 5.500 4.242 3.241 5.170 . 0 0 "[ . 1 . 2]" 1
54 1 7 GLU H 1 63 ALA MB . . 5.500 4.613 2.966 5.510 0.010 2 0 "[ . 1 . 2]" 1
55 1 7 GLU HA 1 7 GLU HB2 . . 2.800 2.403 2.307 2.751 . 0 0 "[ . 1 . 2]" 1
56 1 7 GLU HA 1 8 LYS H . . 3.160 2.192 2.186 2.203 . 0 0 "[ . 1 . 2]" 1
57 1 7 GLU HA 1 50 TYR HA . . 2.930 2.421 2.168 2.797 . 0 0 "[ . 1 . 2]" 1
58 1 7 GLU HB2 1 8 LYS H . . 3.930 3.424 2.998 4.358 0.428 2 0 "[ . 1 . 2]" 1
59 1 7 GLU HB3 1 51 PHE H . . 5.500 5.007 3.905 6.237 0.737 2 1 "[ + . 1 . 2]" 1
60 1 7 GLU QG 1 8 LYS H . . 5.500 3.319 2.215 4.244 . 0 0 "[ . 1 . 2]" 1
61 1 7 GLU QG 1 9 THR H . . 5.500 5.089 4.520 5.342 . 0 0 "[ . 1 . 2]" 1
62 1 8 LYS H 1 8 LYS HB2 . . 3.820 2.647 2.280 3.725 . 0 0 "[ . 1 . 2]" 1
63 1 8 LYS H 1 8 LYS HB3 . . 4.030 3.424 2.475 3.770 . 0 0 "[ . 1 . 2]" 1
64 1 8 LYS H 1 49 CYS H . . 4.070 2.779 2.577 2.979 . 0 0 "[ . 1 . 2]" 1
65 1 8 LYS H 1 50 TYR HA . . 4.670 3.759 3.508 4.076 . 0 0 "[ . 1 . 2]" 1
66 1 8 LYS HA 1 8 LYS QD . . 4.180 2.919 1.975 3.957 . 0 0 "[ . 1 . 2]" 1
67 1 8 LYS HA 1 9 THR H . . 2.860 2.261 2.139 2.332 . 0 0 "[ . 1 . 2]" 1
68 1 8 LYS HB2 1 8 LYS QD . . 3.690 2.735 2.000 3.331 . 0 0 "[ . 1 . 2]" 1
69 1 8 LYS HB2 1 9 THR H . . 4.440 3.915 2.708 4.493 0.053 2 0 "[ . 1 . 2]" 1
70 1 8 LYS HB2 1 49 CYS QB . . 4.290 3.049 1.990 4.866 0.576 1 1 "[+ . 1 . 2]" 1
71 1 8 LYS HB3 1 8 LYS QD . . 3.420 2.720 2.064 3.499 0.079 16 0 "[ . 1 . 2]" 1
72 1 8 LYS HB3 1 9 THR H . . 4.960 3.139 2.615 4.208 . 0 0 "[ . 1 . 2]" 1
73 1 9 THR H 1 9 THR HB . . 3.640 2.970 2.839 3.615 . 0 0 "[ . 1 . 2]" 1
74 1 9 THR H 1 10 SER H . . 4.500 3.184 2.692 3.448 . 0 0 "[ . 1 . 2]" 1
75 1 9 THR HA 1 9 THR MG . . 3.700 2.128 1.975 2.263 . 0 0 "[ . 1 . 2]" 1
76 1 9 THR HA 1 10 SER H . . 3.160 2.615 2.522 2.879 . 0 0 "[ . 1 . 2]" 1
77 1 9 THR HA 1 10 SER HB3 . . 4.340 4.231 3.884 5.228 0.888 3 1 "[ + . 1 . 2]" 1
78 1 9 THR HA 1 48 PHE HA . . 3.330 2.573 2.458 2.864 . 0 0 "[ . 1 . 2]" 1
79 1 9 THR HB 1 10 SER H . . 4.530 4.304 4.159 4.355 . 0 0 "[ . 1 . 2]" 1
80 1 9 THR HB 1 48 PHE HA . . 5.450 5.488 5.341 5.585 0.135 10 0 "[ . 1 . 2]" 1
81 1 9 THR MG 1 10 SER H . . 4.360 4.057 3.882 4.343 . 0 0 "[ . 1 . 2]" 1
82 1 9 THR MG 1 10 SER HB2 . . 5.500 4.717 3.687 5.530 0.030 5 0 "[ . 1 . 2]" 1
83 1 9 THR MG 1 46 SER QB . . 4.420 3.039 2.440 3.721 . 0 0 "[ . 1 . 2]" 1
84 1 9 THR MG 1 47 CYS H . . 5.500 4.037 3.578 4.765 . 0 0 "[ . 1 . 2]" 1
85 1 10 SER H 1 10 SER HB2 . . 3.690 3.288 3.035 3.927 0.237 19 0 "[ . 1 . 2]" 1
86 1 10 SER H 1 10 SER HB3 . . 3.580 3.428 3.087 3.987 0.407 3 0 "[ . 1 . 2]" 1
87 1 10 SER H 1 11 LYS H . . 5.130 3.110 2.568 4.232 . 0 0 "[ . 1 . 2]" 1
88 1 10 SER H 1 11 LYS QB . . 5.500 4.802 4.229 5.216 . 0 0 "[ . 1 . 2]" 1
89 1 10 SER H 1 47 CYS H . . 5.000 4.336 3.854 4.968 . 0 0 "[ . 1 . 2]" 1
90 1 10 SER H 1 47 CYS HB2 . . 5.130 4.935 4.189 5.343 0.213 19 0 "[ . 1 . 2]" 1
91 1 10 SER H 1 48 PHE HA . . 3.940 3.661 3.130 3.982 0.042 5 0 "[ . 1 . 2]" 1
92 1 10 SER H 1 49 CYS H . . 4.770 4.189 3.851 4.434 . 0 0 "[ . 1 . 2]" 1
93 1 10 SER HA 1 11 LYS H . . 3.020 2.603 2.137 3.074 0.054 17 0 "[ . 1 . 2]" 1
94 1 10 SER HB2 1 11 LYS H . . 4.740 4.474 3.538 4.656 . 0 0 "[ . 1 . 2]" 1
95 1 10 SER HB2 1 13 TYR H . . 4.830 4.546 3.528 5.016 0.186 3 0 "[ . 1 . 2]" 1
96 1 10 SER HB2 1 13 TYR QB . . 4.120 2.998 1.934 3.707 . 0 0 "[ . 1 . 2]" 1
97 1 10 SER HB2 1 46 SER HA . . 4.900 3.887 3.422 4.562 . 0 0 "[ . 1 . 2]" 1
98 1 10 SER HB2 1 47 CYS H . . 3.360 2.207 1.893 3.127 . 0 0 "[ . 1 . 2]" 1
99 1 10 SER HB2 1 47 CYS HB2 . . 4.050 2.649 1.973 3.725 . 0 0 "[ . 1 . 2]" 1
100 1 10 SER HB2 1 47 CYS HB3 . . 4.230 2.400 1.974 2.926 . 0 0 "[ . 1 . 2]" 1
101 1 10 SER HB3 1 11 LYS H . . 4.110 4.318 4.045 4.532 0.422 15 0 "[ . 1 . 2]" 1
102 1 10 SER HB3 1 13 TYR QB . . 4.180 3.853 2.999 4.130 . 0 0 "[ . 1 . 2]" 1
103 1 10 SER HB3 1 46 SER HA . . 3.340 3.516 3.370 4.159 0.819 3 1 "[ + . 1 . 2]" 1
104 1 10 SER HB3 1 47 CYS HB2 . . 4.140 3.883 3.147 4.197 0.057 14 0 "[ . 1 . 2]" 1
105 1 11 LYS H 1 11 LYS HD2 . . 4.470 3.424 2.011 4.490 0.020 6 0 "[ . 1 . 2]" 1
106 1 11 LYS H 1 11 LYS HD3 . . 4.320 3.637 2.527 4.583 0.263 15 0 "[ . 1 . 2]" 1
107 1 11 LYS H 1 11 LYS QE . . 4.200 4.008 2.482 4.332 0.132 3 0 "[ . 1 . 2]" 1
108 1 11 LYS H 1 12 THR H . . 3.650 2.500 1.810 3.156 . 0 0 "[ . 1 . 2]" 1
109 1 11 LYS H 1 12 THR MG . . 4.910 3.989 2.738 5.134 0.224 19 0 "[ . 1 . 2]" 1
110 1 11 LYS H 1 13 TYR H . . 4.770 3.748 2.398 4.840 0.070 9 0 "[ . 1 . 2]" 1
111 1 11 LYS H 1 13 TYR QB . . 5.500 4.358 3.360 4.801 . 0 0 "[ . 1 . 2]" 1
112 1 11 LYS HA 1 11 LYS HD2 . . 3.720 3.305 2.295 4.288 0.568 3 1 "[ + . 1 . 2]" 1
113 1 11 LYS HA 1 11 LYS HD3 . . 4.250 3.663 1.991 4.304 0.054 16 0 "[ . 1 . 2]" 1
114 1 12 THR H 1 12 THR MG . . 4.110 2.736 2.045 3.996 . 0 0 "[ . 1 . 2]" 1
115 1 12 THR H 1 13 TYR H . . 3.490 2.016 1.719 2.802 . 0 0 "[ . 1 . 2]" 1
116 1 12 THR H 1 13 TYR QB . . 5.500 3.533 3.369 3.859 . 0 0 "[ . 1 . 2]" 1
117 1 12 THR HA 1 12 THR MG . . 3.460 2.825 2.046 3.207 . 0 0 "[ . 1 . 2]" 1
118 1 12 THR HA 1 13 TYR HA . . 4.890 4.725 4.427 4.942 0.052 8 0 "[ . 1 . 2]" 1
119 1 12 THR HA 1 29 TRP HZ3 . . 4.650 4.630 4.202 4.702 0.052 19 0 "[ . 1 . 2]" 1
120 1 12 THR HB 1 13 TYR H . . 4.420 4.247 2.868 4.650 0.230 14 0 "[ . 1 . 2]" 1
121 1 12 THR MG 1 13 TYR H . . 5.090 3.538 2.031 4.389 . 0 0 "[ . 1 . 2]" 1
122 1 12 THR MG 1 29 TRP HB2 . . 4.390 3.634 1.957 4.435 0.045 7 0 "[ . 1 . 2]" 1
123 1 12 THR MG 1 29 TRP HB3 . . 4.180 2.869 1.957 3.472 . 0 0 "[ . 1 . 2]" 1
124 1 12 THR MG 1 30 GLU HG2 . . 4.590 3.435 1.875 4.533 . 0 0 "[ . 1 . 2]" 1
125 1 12 THR MG 1 30 GLU HG3 . . 4.490 3.787 2.593 4.648 0.158 19 0 "[ . 1 . 2]" 1
126 1 13 TYR H 1 13 TYR QB . . 3.460 2.289 2.114 2.518 . 0 0 "[ . 1 . 2]" 1
127 1 13 TYR H 1 13 TYR QD . . 4.630 4.172 3.789 4.354 . 0 0 "[ . 1 . 2]" 1
128 1 13 TYR HA 1 13 TYR QD . . 4.510 2.604 2.073 3.067 . 0 0 "[ . 1 . 2]" 1
129 1 13 TYR HA 1 25 LYS HB2 . . 5.500 5.014 4.643 5.266 . 0 0 "[ . 1 . 2]" 1
130 1 13 TYR HA 1 25 LYS HB3 . . 4.480 4.371 4.003 4.692 0.212 14 0 "[ . 1 . 2]" 1
131 1 13 TYR HA 1 25 LYS QG . . 3.590 2.689 2.184 3.264 . 0 0 "[ . 1 . 2]" 1
132 1 13 TYR QB 1 25 LYS QG . . 4.040 3.526 3.051 3.895 . 0 0 "[ . 1 . 2]" 1
133 1 13 TYR QB 1 47 CYS H . . 5.130 4.518 3.861 4.848 . 0 0 "[ . 1 . 2]" 1
134 1 13 TYR QB 1 47 CYS HB2 . . 4.240 3.390 2.948 3.706 . 0 0 "[ . 1 . 2]" 1
135 1 13 TYR QB 1 47 CYS HB3 . . 4.430 3.338 2.524 4.070 . 0 0 "[ . 1 . 2]" 1
136 1 13 TYR QD 1 14 SER H . . 5.500 3.180 2.231 4.815 . 0 0 "[ . 1 . 2]" 1
137 1 13 TYR QD 1 15 GLY H . . 5.450 4.630 2.535 5.494 0.044 18 0 "[ . 1 . 2]" 1
138 1 13 TYR QD 1 22 CYS HA . . 3.990 3.219 2.909 3.643 . 0 0 "[ . 1 . 2]" 1
139 1 13 TYR QD 1 25 LYS H . . 4.770 4.749 4.506 4.921 0.151 17 0 "[ . 1 . 2]" 1
140 1 13 TYR QD 1 47 CYS H . . 5.420 4.796 3.525 5.492 0.072 19 0 "[ . 1 . 2]" 1
141 1 13 TYR QE 1 17 CYS HA . . 3.450 2.201 1.902 2.698 . 0 0 "[ . 1 . 2]" 1
142 1 13 TYR QE 1 17 CYS HB2 . . 4.950 3.461 3.008 3.965 . 0 0 "[ . 1 . 2]" 1
143 1 13 TYR QE 1 17 CYS HB3 . . 5.230 4.486 4.104 4.972 . 0 0 "[ . 1 . 2]" 1
144 1 13 TYR QE 1 18 ASP H . . 4.180 3.509 2.262 4.189 0.009 3 0 "[ . 1 . 2]" 1
145 1 13 TYR QE 1 18 ASP HB3 . . 5.250 5.242 4.585 5.656 0.406 12 0 "[ . 1 . 2]" 1
146 1 13 TYR QE 1 21 LYS H . . 5.500 5.480 5.087 5.634 0.134 12 0 "[ . 1 . 2]" 1
147 1 13 TYR QE 1 21 LYS HA . . 4.830 4.421 4.045 4.669 . 0 0 "[ . 1 . 2]" 1
148 1 13 TYR QE 1 22 CYS H . . 4.360 3.800 3.635 3.987 . 0 0 "[ . 1 . 2]" 1
149 1 13 TYR QE 1 22 CYS HA . . 3.670 2.352 1.980 2.981 . 0 0 "[ . 1 . 2]" 1
150 1 13 TYR QE 1 22 CYS QB . . 4.950 3.569 2.373 4.148 . 0 0 "[ . 1 . 2]" 1
151 1 14 SER HA 1 14 SER HB3 . . 2.980 2.723 2.281 3.022 0.042 2 0 "[ . 1 . 2]" 1
152 1 14 SER HA 1 15 GLY H . . 3.360 2.470 2.142 3.554 0.194 13 0 "[ . 1 . 2]" 1
153 1 14 SER HB2 1 15 GLY H . . 4.290 3.828 2.591 4.670 0.380 10 0 "[ . 1 . 2]" 1
154 1 14 SER HB3 1 15 GLY H . . 4.690 3.120 2.039 4.214 . 0 0 "[ . 1 . 2]" 1
155 1 15 GLY HA2 1 16 LYS H . . 3.400 2.631 2.149 3.206 . 0 0 "[ . 1 . 2]" 1
156 1 15 GLY HA2 1 16 LYS HB3 . . 5.010 4.934 4.252 5.988 0.978 18 4 "[* . * 1 - . + 2]" 1
157 1 15 GLY HA3 1 16 LYS H . . 3.290 2.594 2.139 3.462 0.172 14 0 "[ . 1 . 2]" 1
158 1 15 GLY HA3 1 16 LYS QG . . 5.470 4.300 3.504 5.910 0.440 1 0 "[ . 1 . 2]" 1
159 1 16 LYS H 1 16 LYS HB3 . . 3.260 2.837 2.311 4.041 0.781 7 2 "[ . + 1 - . 2]" 1
160 1 16 LYS H 1 16 LYS QG . . 4.770 2.793 2.005 3.874 . 0 0 "[ . 1 . 2]" 1
161 1 16 LYS HA 1 16 LYS HB2 . . 2.990 2.516 2.344 2.861 . 0 0 "[ . 1 . 2]" 1
162 1 16 LYS HA 1 16 LYS HB3 . . 2.970 2.544 2.377 2.868 . 0 0 "[ . 1 . 2]" 1
163 1 16 LYS HA 1 17 CYS HB2 . . 5.320 4.339 3.846 4.808 . 0 0 "[ . 1 . 2]" 1
164 1 16 LYS QG 1 17 CYS HA . . 5.500 4.288 3.036 5.334 . 0 0 "[ . 1 . 2]" 1
165 1 17 CYS HA 1 18 ASP H . . 3.110 2.243 2.141 2.410 . 0 0 "[ . 1 . 2]" 1
166 1 17 CYS HA 1 18 ASP HB2 . . 5.110 4.099 3.911 4.400 . 0 0 "[ . 1 . 2]" 1
167 1 17 CYS HA 1 21 LYS HB2 . . 5.190 4.867 4.472 5.274 0.084 16 0 "[ . 1 . 2]" 1
168 1 17 CYS HA 1 22 CYS QB . . 4.950 4.432 3.666 4.950 . 0 0 "[ . 1 . 2]" 1
169 1 17 CYS HB2 1 18 ASP H . . 5.260 4.182 3.958 4.599 . 0 0 "[ . 1 . 2]" 1
170 1 17 CYS HB2 1 45 GLU HB3 . . 3.870 2.512 1.982 3.382 . 0 0 "[ . 1 . 2]" 1
171 1 17 CYS HB3 1 18 ASP H . . 4.600 3.869 3.190 4.519 . 0 0 "[ . 1 . 2]" 1
172 1 17 CYS HB3 1 45 GLU HB2 . . 4.230 3.506 2.827 4.380 0.150 18 0 "[ . 1 . 2]" 1
173 1 17 CYS HB3 1 45 GLU HB3 . . 4.260 3.127 1.976 3.878 . 0 0 "[ . 1 . 2]" 1
174 1 18 ASP H 1 18 ASP HB2 . . 3.980 2.911 2.466 3.196 . 0 0 "[ . 1 . 2]" 1
175 1 18 ASP H 1 18 ASP HB3 . . 3.370 3.378 3.063 3.637 0.267 17 0 "[ . 1 . 2]" 1
176 1 18 ASP H 1 21 LYS QB . . 4.400 3.449 2.909 3.865 . 0 0 "[ . 1 . 2]" 1
177 1 18 ASP H 1 21 LYS HB3 . . 4.520 4.701 3.947 5.205 0.685 17 2 "[ . 1 . + -2]" 1
178 1 18 ASP H 1 22 CYS H . . 4.830 3.738 3.452 4.017 . 0 0 "[ . 1 . 2]" 1
179 1 18 ASP H 1 22 CYS QB . . 5.070 3.095 2.568 3.691 . 0 0 "[ . 1 . 2]" 1
180 1 18 ASP HB2 1 21 LYS H . . 4.500 3.939 3.618 4.107 . 0 0 "[ . 1 . 2]" 1
181 1 18 ASP HB2 1 21 LYS HB2 . . 3.710 2.340 2.038 2.474 . 0 0 "[ . 1 . 2]" 1
182 1 18 ASP HB2 1 21 LYS HB3 . . 3.690 3.626 3.241 3.784 0.094 14 0 "[ . 1 . 2]" 1
183 1 18 ASP HB2 1 21 LYS HG2 . . 4.080 3.390 3.150 3.669 . 0 0 "[ . 1 . 2]" 1
184 1 18 ASP HB3 1 21 LYS H . . 3.720 2.426 2.195 2.578 . 0 0 "[ . 1 . 2]" 1
185 1 18 ASP HB3 1 21 LYS HB2 . . 3.680 1.993 1.934 2.123 . 0 0 "[ . 1 . 2]" 1
186 1 18 ASP HB3 1 21 LYS HB3 . . 3.650 3.703 3.649 3.788 0.138 17 0 "[ . 1 . 2]" 1
187 1 18 ASP HB3 1 21 LYS HG2 . . 4.040 2.815 2.459 3.892 . 0 0 "[ . 1 . 2]" 1
188 1 18 ASP HB3 1 22 CYS H . . 5.090 3.247 3.094 3.512 . 0 0 "[ . 1 . 2]" 1
189 1 19 ASN HA 1 22 CYS H . . 4.160 3.956 3.757 4.096 . 0 0 "[ . 1 . 2]" 1
190 1 19 ASN HA 1 22 CYS QB . . 3.310 3.299 3.079 3.429 0.119 19 0 "[ . 1 . 2]" 1
191 1 19 ASN HA 1 76 SER HA . . 4.220 4.005 3.487 4.225 0.005 7 0 "[ . 1 . 2]" 1
192 1 19 ASN QB 1 20 LYS H . . 3.520 2.180 1.923 2.696 . 0 0 "[ . 1 . 2]" 1
193 1 19 ASN QB 1 76 SER HA . . 4.400 2.656 2.119 3.680 . 0 0 "[ . 1 . 2]" 1
194 1 19 ASN QB 1 77 PRO QG . . 5.200 4.366 2.672 5.040 . 0 0 "[ . 1 . 2]" 1
195 1 20 LYS H 1 20 LYS HG3 . . 4.180 4.363 4.251 4.597 0.417 19 0 "[ . 1 . 2]" 1
196 1 20 LYS H 1 21 LYS QE . . 4.340 4.308 4.092 4.363 0.023 20 0 "[ . 1 . 2]" 1
197 1 20 LYS H 1 22 CYS H . . 4.270 4.244 4.052 4.320 0.050 1 0 "[ . 1 . 2]" 1
198 1 20 LYS HA 1 20 LYS QD . . 4.280 3.708 3.434 4.280 0.000 19 0 "[ . 1 . 2]" 1
199 1 20 LYS HA 1 20 LYS HG2 . . 3.790 2.291 2.145 3.236 . 0 0 "[ . 1 . 2]" 1
200 1 20 LYS HA 1 21 LYS HA . . 5.000 4.818 4.793 4.841 . 0 0 "[ . 1 . 2]" 1
201 1 20 LYS HA 1 22 CYS H . . 5.110 4.322 4.033 4.452 . 0 0 "[ . 1 . 2]" 1
202 1 20 LYS HA 1 23 ASP H . . 4.200 3.595 3.442 3.693 . 0 0 "[ . 1 . 2]" 1
203 1 20 LYS HA 1 23 ASP HB2 . . 3.980 3.552 3.354 3.823 . 0 0 "[ . 1 . 2]" 1
204 1 20 LYS HA 1 23 ASP HB3 . . 3.360 3.103 2.878 3.373 0.013 5 0 "[ . 1 . 2]" 1
205 1 20 LYS HA 1 24 LYS H . . 4.560 3.651 3.488 3.987 . 0 0 "[ . 1 . 2]" 1
206 1 20 LYS HB3 1 20 LYS QE . . 4.600 3.483 2.631 3.991 . 0 0 "[ . 1 . 2]" 1
207 1 20 LYS HB3 1 21 LYS H . . 3.300 2.752 2.656 2.832 . 0 0 "[ . 1 . 2]" 1
208 1 20 LYS HB3 1 21 LYS QE . . 3.210 2.503 2.205 2.997 . 0 0 "[ . 1 . 2]" 1
209 1 20 LYS QD 1 21 LYS H . . 3.970 4.024 3.996 4.118 0.148 19 0 "[ . 1 . 2]" 1
210 1 20 LYS QE 1 21 LYS QE . . 5.320 3.879 2.941 4.920 . 0 0 "[ . 1 . 2]" 1
211 1 20 LYS QE 1 24 LYS QD . . 4.370 3.313 2.011 4.219 . 0 0 "[ . 1 . 2]" 1
212 1 20 LYS HG2 1 24 LYS H . . 4.080 4.087 3.870 4.131 0.051 11 0 "[ . 1 . 2]" 1
213 1 20 LYS HG3 1 21 LYS QE . . 5.040 4.664 3.761 5.109 0.069 11 0 "[ . 1 . 2]" 1
214 1 21 LYS H 1 21 LYS HB2 . . 3.470 2.448 2.320 2.517 . 0 0 "[ . 1 . 2]" 1
215 1 21 LYS H 1 21 LYS QB . . 3.030 2.409 2.291 2.470 . 0 0 "[ . 1 . 2]" 1
216 1 21 LYS H 1 21 LYS HB3 . . 3.450 3.583 3.558 3.590 0.140 1 0 "[ . 1 . 2]" 1
217 1 21 LYS H 1 21 LYS HG2 . . 3.240 2.436 2.168 4.038 0.798 20 2 "[ . 1- . +]" 1
218 1 21 LYS H 1 21 LYS HG3 . . 3.860 3.652 3.322 3.735 . 0 0 "[ . 1 . 2]" 1
219 1 21 LYS H 1 22 CYS H . . 3.380 2.709 2.658 2.766 . 0 0 "[ . 1 . 2]" 1
220 1 21 LYS H 1 22 CYS QB . . 4.560 4.422 4.351 4.493 . 0 0 "[ . 1 . 2]" 1
221 1 21 LYS H 1 24 LYS H . . 5.320 4.759 4.673 4.944 . 0 0 "[ . 1 . 2]" 1
222 1 21 LYS HA 1 21 LYS QD . . 4.590 2.354 2.134 3.386 . 0 0 "[ . 1 . 2]" 1
223 1 21 LYS HA 1 21 LYS QE . . 4.880 2.355 2.140 3.727 . 0 0 "[ . 1 . 2]" 1
224 1 21 LYS HA 1 21 LYS HG2 . . 3.500 3.120 3.051 3.496 . 0 0 "[ . 1 . 2]" 1
225 1 21 LYS HA 1 21 LYS HG3 . . 3.750 3.568 2.239 3.750 . 0 0 "[ . 1 . 2]" 1
226 1 21 LYS HA 1 24 LYS H . . 3.980 3.892 3.703 4.064 0.084 20 0 "[ . 1 . 2]" 1
227 1 21 LYS HA 1 24 LYS HB3 . . 3.340 2.823 2.583 3.019 . 0 0 "[ . 1 . 2]" 1
228 1 21 LYS HA 1 24 LYS QD . . 4.250 3.552 3.287 3.902 . 0 0 "[ . 1 . 2]" 1
229 1 21 LYS QB 1 22 CYS H . . 3.500 2.565 2.516 2.776 . 0 0 "[ . 1 . 2]" 1
230 1 21 LYS HB2 1 22 CYS H . . 4.370 2.628 2.570 2.857 . 0 0 "[ . 1 . 2]" 1
231 1 21 LYS HB3 1 22 CYS H . . 3.590 3.591 3.398 3.774 0.184 15 0 "[ . 1 . 2]" 1
232 1 22 CYS H 1 22 CYS QB . . 2.940 2.140 2.044 2.271 . 0 0 "[ . 1 . 2]" 1
233 1 22 CYS H 1 23 ASP H . . 3.500 2.739 2.626 2.807 . 0 0 "[ . 1 . 2]" 1
234 1 22 CYS H 1 23 ASP HB2 . . 5.280 4.843 4.594 5.117 . 0 0 "[ . 1 . 2]" 1
235 1 22 CYS H 1 24 LYS H . . 5.180 4.160 3.761 4.397 . 0 0 "[ . 1 . 2]" 1
236 1 22 CYS H 1 25 LYS H . . 5.000 4.605 4.517 4.691 . 0 0 "[ . 1 . 2]" 1
237 1 22 CYS HA 1 25 LYS H . . 5.000 3.720 3.552 4.026 . 0 0 "[ . 1 . 2]" 1
238 1 22 CYS HA 1 25 LYS HB2 . . 3.960 3.679 3.144 3.987 0.027 14 0 "[ . 1 . 2]" 1
239 1 22 CYS HA 1 25 LYS HB3 . . 3.750 2.969 2.629 3.576 . 0 0 "[ . 1 . 2]" 1
240 1 22 CYS QB 1 23 ASP H . . 3.360 2.387 2.178 2.575 . 0 0 "[ . 1 . 2]" 1
241 1 23 ASP H 1 23 ASP HB2 . . 3.080 2.276 2.177 2.505 . 0 0 "[ . 1 . 2]" 1
242 1 23 ASP H 1 23 ASP HB3 . . 3.150 2.830 2.582 2.962 . 0 0 "[ . 1 . 2]" 1
243 1 23 ASP H 1 24 LYS H . . 3.220 2.810 2.689 2.908 . 0 0 "[ . 1 . 2]" 1
244 1 23 ASP H 1 35 GLY H . . 5.120 5.114 4.800 5.208 0.088 9 0 "[ . 1 . 2]" 1
245 1 23 ASP HA 1 26 CYS H . . 4.730 3.558 3.467 3.634 . 0 0 "[ . 1 . 2]" 1
246 1 23 ASP HA 1 26 CYS HB2 . . 4.320 2.621 2.444 2.856 . 0 0 "[ . 1 . 2]" 1
247 1 23 ASP HA 1 26 CYS HB3 . . 4.410 4.108 3.930 4.303 . 0 0 "[ . 1 . 2]" 1
248 1 23 ASP HA 1 27 ILE H . . 5.000 4.394 4.121 4.519 . 0 0 "[ . 1 . 2]" 1
249 1 23 ASP HA 1 27 ILE MD . . 4.450 3.437 3.027 3.637 . 0 0 "[ . 1 . 2]" 1
250 1 23 ASP HA 1 34 HIS HA . . 4.650 4.504 4.380 4.657 0.007 8 0 "[ . 1 . 2]" 1
251 1 23 ASP HA 1 35 GLY H . . 3.220 3.145 2.905 3.285 0.065 13 0 "[ . 1 . 2]" 1
252 1 23 ASP HA 1 36 ALA H . . 5.110 4.815 4.470 5.152 0.042 6 0 "[ . 1 . 2]" 1
253 1 23 ASP HB2 1 24 LYS H . . 3.570 3.579 3.389 3.660 0.090 1 0 "[ . 1 . 2]" 1
254 1 23 ASP HB2 1 35 GLY H . . 3.680 3.564 3.188 3.716 0.036 4 0 "[ . 1 . 2]" 1
255 1 23 ASP HB3 1 24 LYS H . . 3.260 2.438 2.246 2.745 . 0 0 "[ . 1 . 2]" 1
256 1 23 ASP HB3 1 35 GLY H . . 4.590 4.515 4.355 4.654 0.064 5 0 "[ . 1 . 2]" 1
257 1 24 LYS H 1 24 LYS HB2 . . 3.400 2.652 2.529 2.711 . 0 0 "[ . 1 . 2]" 1
258 1 24 LYS H 1 24 LYS HG3 . . 5.220 4.510 4.462 4.529 . 0 0 "[ . 1 . 2]" 1
259 1 24 LYS H 1 25 LYS H . . 3.140 2.758 2.681 2.868 . 0 0 "[ . 1 . 2]" 1
260 1 24 LYS H 1 26 CYS H . . 5.290 3.920 3.804 4.212 . 0 0 "[ . 1 . 2]" 1
261 1 24 LYS H 1 27 ILE H . . 5.000 4.965 4.695 5.090 0.090 15 0 "[ . 1 . 2]" 1
262 1 24 LYS HA 1 24 LYS QD . . 3.990 4.016 3.992 4.031 0.041 5 0 "[ . 1 . 2]" 1
263 1 24 LYS HA 1 24 LYS HG3 . . 4.030 2.666 2.625 2.731 . 0 0 "[ . 1 . 2]" 1
264 1 24 LYS HA 1 25 LYS H . . 5.000 3.556 3.548 3.561 . 0 0 "[ . 1 . 2]" 1
265 1 24 LYS HA 1 27 ILE HB . . 3.970 3.502 3.119 3.746 . 0 0 "[ . 1 . 2]" 1
266 1 24 LYS HA 1 27 ILE MD . . 3.820 2.418 2.113 2.650 . 0 0 "[ . 1 . 2]" 1
267 1 24 LYS HA 1 27 ILE QG . . 5.440 4.470 4.091 4.695 . 0 0 "[ . 1 . 2]" 1
268 1 24 LYS HA 1 27 ILE MG . . 5.500 4.920 4.591 5.141 . 0 0 "[ . 1 . 2]" 1
269 1 24 LYS HA 1 28 GLU H . . 4.360 4.148 3.984 4.305 . 0 0 "[ . 1 . 2]" 1
270 1 24 LYS HB2 1 24 LYS QD . . 3.190 2.401 2.306 2.449 . 0 0 "[ . 1 . 2]" 1
271 1 24 LYS HG2 1 28 GLU H . . 4.400 4.552 4.504 4.607 0.207 7 0 "[ . 1 . 2]" 1
272 1 24 LYS HG3 1 27 ILE H . . 5.390 5.508 5.456 5.565 0.175 17 0 "[ . 1 . 2]" 1
273 1 24 LYS HG3 1 28 GLU HG2 . . 5.270 3.372 3.109 3.911 . 0 0 "[ . 1 . 2]" 1
274 1 25 LYS H 1 25 LYS HB2 . . 2.730 2.377 2.106 2.749 0.019 10 0 "[ . 1 . 2]" 1
275 1 25 LYS H 1 25 LYS HB3 . . 3.570 2.692 2.313 3.068 . 0 0 "[ . 1 . 2]" 1
276 1 25 LYS H 1 25 LYS QG . . 5.020 3.942 3.654 4.037 . 0 0 "[ . 1 . 2]" 1
277 1 25 LYS H 1 26 CYS H . . 3.110 2.649 2.625 2.734 . 0 0 "[ . 1 . 2]" 1
278 1 25 LYS HA 1 25 LYS QG . . 3.790 2.326 2.068 2.583 . 0 0 "[ . 1 . 2]" 1
279 1 25 LYS HA 1 28 GLU H . . 4.490 3.392 3.203 3.578 . 0 0 "[ . 1 . 2]" 1
280 1 25 LYS HA 1 29 TRP H . . 3.940 3.527 3.290 3.844 . 0 0 "[ . 1 . 2]" 1
281 1 25 LYS HA 1 29 TRP HB2 . . 4.410 4.217 4.009 4.409 . 0 0 "[ . 1 . 2]" 1
282 1 25 LYS HA 1 29 TRP HD1 . . 4.120 3.565 2.614 4.174 0.054 19 0 "[ . 1 . 2]" 1
283 1 25 LYS HB2 1 26 CYS H . . 4.200 3.942 3.655 4.216 0.016 10 0 "[ . 1 . 2]" 1
284 1 25 LYS HB3 1 26 CYS H . . 3.570 2.981 2.570 3.143 . 0 0 "[ . 1 . 2]" 1
285 1 25 LYS HB3 1 29 TRP HB2 . . 5.260 5.013 4.366 5.371 0.111 13 0 "[ . 1 . 2]" 1
286 1 25 LYS QG 1 29 TRP HB2 . . 4.800 3.234 2.617 3.980 . 0 0 "[ . 1 . 2]" 1
287 1 25 LYS QG 1 29 TRP HB3 . . 5.280 4.487 3.951 5.136 . 0 0 "[ . 1 . 2]" 1
288 1 26 CYS H 1 26 CYS HB2 . . 3.270 2.259 2.173 2.423 . 0 0 "[ . 1 . 2]" 1
289 1 26 CYS H 1 26 CYS HB3 . . 3.630 3.530 3.483 3.581 . 0 0 "[ . 1 . 2]" 1
290 1 26 CYS H 1 27 ILE H . . 3.950 2.639 2.395 2.837 . 0 0 "[ . 1 . 2]" 1
291 1 26 CYS H 1 28 GLU H . . 4.770 3.592 3.507 3.767 . 0 0 "[ . 1 . 2]" 1
292 1 26 CYS H 1 32 ALA MB . . 5.200 5.126 4.887 5.283 0.083 2 0 "[ . 1 . 2]" 1
293 1 26 CYS HA 1 27 ILE H . . 5.000 3.557 3.541 3.565 . 0 0 "[ . 1 . 2]" 1
294 1 26 CYS HA 1 27 ILE HA . . 4.710 4.679 4.667 4.694 . 0 0 "[ . 1 . 2]" 1
295 1 26 CYS HA 1 27 ILE MD . . 5.360 5.319 5.238 5.423 0.063 13 0 "[ . 1 . 2]" 1
296 1 26 CYS HA 1 29 TRP H . . 5.000 3.792 3.578 3.890 . 0 0 "[ . 1 . 2]" 1
297 1 26 CYS HA 1 30 GLU H . . 3.620 2.885 2.792 2.939 . 0 0 "[ . 1 . 2]" 1
298 1 26 CYS HA 1 30 GLU HA . . 5.280 5.066 4.955 5.281 0.001 1 0 "[ . 1 . 2]" 1
299 1 26 CYS HA 1 30 GLU HB2 . . 3.320 2.748 2.222 3.150 . 0 0 "[ . 1 . 2]" 1
300 1 26 CYS HA 1 30 GLU HG2 . . 5.030 3.651 2.029 5.061 0.031 1 0 "[ . 1 . 2]" 1
301 1 26 CYS HA 1 30 GLU HG3 . . 4.930 3.049 1.994 4.971 0.041 6 0 "[ . 1 . 2]" 1
302 1 26 CYS HA 1 32 ALA MB . . 4.380 3.890 3.637 4.139 . 0 0 "[ . 1 . 2]" 1
303 1 26 CYS HB2 1 27 ILE H . . 3.950 2.576 2.381 2.787 . 0 0 "[ . 1 . 2]" 1
304 1 26 CYS HB2 1 27 ILE HA . . 4.650 4.662 4.466 4.806 0.156 19 0 "[ . 1 . 2]" 1
305 1 26 CYS HB2 1 32 ALA MB . . 3.670 3.540 3.070 3.728 0.058 19 0 "[ . 1 . 2]" 1
306 1 26 CYS HB3 1 27 ILE H . . 4.180 3.214 3.072 3.393 . 0 0 "[ . 1 . 2]" 1
307 1 26 CYS HB3 1 27 ILE HA . . 4.770 4.139 4.041 4.290 . 0 0 "[ . 1 . 2]" 1
308 1 26 CYS HB3 1 32 ALA MB . . 3.550 2.210 1.968 2.360 . 0 0 "[ . 1 . 2]" 1
309 1 27 ILE H 1 27 ILE HB . . 3.320 2.646 2.632 2.671 . 0 0 "[ . 1 . 2]" 1
310 1 27 ILE H 1 27 ILE MD . . 4.090 2.512 2.462 2.649 . 0 0 "[ . 1 . 2]" 1
311 1 27 ILE H 1 27 ILE QG . . 3.640 2.275 2.168 2.325 . 0 0 "[ . 1 . 2]" 1
312 1 27 ILE H 1 27 ILE MG . . 4.620 3.784 3.780 3.788 . 0 0 "[ . 1 . 2]" 1
313 1 27 ILE H 1 28 GLU H . . 3.520 2.424 2.391 2.455 . 0 0 "[ . 1 . 2]" 1
314 1 27 ILE H 1 29 TRP H . . 5.500 4.241 3.967 4.341 . 0 0 "[ . 1 . 2]" 1
315 1 27 ILE H 1 32 ALA H . . 4.970 3.911 3.788 4.021 . 0 0 "[ . 1 . 2]" 1
316 1 27 ILE HA 1 27 ILE MD . . 3.900 3.824 3.803 3.868 . 0 0 "[ . 1 . 2]" 1
317 1 27 ILE HA 1 27 ILE QG . . 4.000 2.488 2.475 2.525 . 0 0 "[ . 1 . 2]" 1
318 1 27 ILE HA 1 27 ILE MG . . 3.710 2.200 2.172 2.286 . 0 0 "[ . 1 . 2]" 1
319 1 27 ILE HA 1 28 GLU H . . 5.000 3.409 3.401 3.426 . 0 0 "[ . 1 . 2]" 1
320 1 27 ILE HA 1 30 GLU H . . 4.820 4.368 4.117 4.511 . 0 0 "[ . 1 . 2]" 1
321 1 27 ILE HA 1 31 LYS H . . 4.950 2.978 2.875 3.066 . 0 0 "[ . 1 . 2]" 1
322 1 27 ILE HA 1 31 LYS HA . . 4.070 2.154 2.053 2.245 . 0 0 "[ . 1 . 2]" 1
323 1 27 ILE HA 1 32 ALA H . . 3.460 1.946 1.908 1.994 . 0 0 "[ . 1 . 2]" 1
324 1 27 ILE HA 1 32 ALA MB . . 4.480 3.449 3.379 3.503 . 0 0 "[ . 1 . 2]" 1
325 1 27 ILE HB 1 27 ILE MD . . 3.190 2.079 2.012 2.122 . 0 0 "[ . 1 . 2]" 1
326 1 27 ILE HB 1 28 GLU H . . 3.260 3.176 3.120 3.203 . 0 0 "[ . 1 . 2]" 1
327 1 27 ILE HB 1 28 GLU HA . . 4.770 4.275 4.251 4.308 . 0 0 "[ . 1 . 2]" 1
328 1 27 ILE HB 1 28 GLU HG2 . . 4.860 3.920 3.759 4.189 . 0 0 "[ . 1 . 2]" 1
329 1 27 ILE HB 1 31 LYS HA . . 4.200 4.393 4.244 4.469 0.269 14 0 "[ . 1 . 2]" 1
330 1 27 ILE HB 1 31 LYS QE . . 4.900 4.936 4.875 5.042 0.142 12 0 "[ . 1 . 2]" 1
331 1 27 ILE HB 1 32 ALA H . . 5.380 4.859 4.806 4.900 . 0 0 "[ . 1 . 2]" 1
332 1 27 ILE MD 1 27 ILE MG . . 3.890 2.811 2.744 2.871 . 0 0 "[ . 1 . 2]" 1
333 1 27 ILE MD 1 28 GLU H . . 3.950 4.015 3.972 4.074 0.124 13 0 "[ . 1 . 2]" 1
334 1 27 ILE MD 1 28 GLU HG2 . . 4.810 4.910 4.817 5.165 0.355 9 0 "[ . 1 . 2]" 1
335 1 27 ILE MD 1 28 GLU HG3 . . 5.130 5.069 4.800 5.171 0.041 20 0 "[ . 1 . 2]" 1
336 1 27 ILE MD 1 32 ALA H . . 5.500 4.868 4.788 4.937 . 0 0 "[ . 1 . 2]" 1
337 1 27 ILE MD 1 32 ALA MB . . 5.500 4.129 3.969 4.370 . 0 0 "[ . 1 . 2]" 1
338 1 27 ILE MD 1 33 GLN HA . . 4.520 4.049 3.808 4.371 . 0 0 "[ . 1 . 2]" 1
339 1 27 ILE MD 1 34 HIS HA . . 5.500 3.335 3.017 3.942 . 0 0 "[ . 1 . 2]" 1
340 1 27 ILE MD 1 35 GLY H . . 5.500 4.034 3.634 4.377 . 0 0 "[ . 1 . 2]" 1
341 1 27 ILE QG 1 28 GLU H . . 4.290 4.175 4.115 4.202 . 0 0 "[ . 1 . 2]" 1
342 1 27 ILE QG 1 32 ALA H . . 5.000 3.312 3.232 3.359 . 0 0 "[ . 1 . 2]" 1
343 1 27 ILE QG 1 32 ALA MB . . 5.330 2.946 2.807 3.132 . 0 0 "[ . 1 . 2]" 1
344 1 27 ILE QG 1 33 GLN HA . . 4.270 2.856 2.639 3.198 . 0 0 "[ . 1 . 2]" 1
345 1 27 ILE QG 1 34 HIS HA . . 4.850 4.079 3.822 4.497 . 0 0 "[ . 1 . 2]" 1
346 1 27 ILE QG 1 35 GLY H . . 5.470 5.103 4.699 5.416 . 0 0 "[ . 1 . 2]" 1
347 1 28 GLU H 1 28 GLU HB2 . . 3.120 2.255 2.242 2.273 . 0 0 "[ . 1 . 2]" 1
348 1 28 GLU H 1 28 GLU HB3 . . 3.480 3.538 3.528 3.549 0.069 1 0 "[ . 1 . 2]" 1
349 1 28 GLU H 1 28 GLU HG2 . . 3.470 3.242 3.144 3.466 . 0 0 "[ . 1 . 2]" 1
350 1 28 GLU H 1 28 GLU HG3 . . 4.240 3.441 3.227 3.545 . 0 0 "[ . 1 . 2]" 1
351 1 28 GLU HA 1 28 GLU HG2 . . 3.960 2.269 2.172 2.317 . 0 0 "[ . 1 . 2]" 1
352 1 28 GLU HA 1 28 GLU HG3 . . 3.820 3.541 3.400 3.593 . 0 0 "[ . 1 . 2]" 1
353 1 28 GLU HA 1 31 LYS QD . . 3.300 3.277 3.108 3.624 0.324 12 0 "[ . 1 . 2]" 1
354 1 28 GLU HA 1 31 LYS QE . . 4.580 3.202 1.936 4.045 . 0 0 "[ . 1 . 2]" 1
355 1 28 GLU HB2 1 29 TRP H . . 3.850 2.729 2.639 2.987 . 0 0 "[ . 1 . 2]" 1
356 1 28 GLU HB3 1 29 TRP H . . 4.240 3.383 3.282 3.647 . 0 0 "[ . 1 . 2]" 1
357 1 28 GLU HG2 1 29 TRP H . . 4.940 4.751 4.710 4.864 . 0 0 "[ . 1 . 2]" 1
358 1 29 TRP H 1 29 TRP HB2 . . 3.430 2.385 2.290 2.452 . 0 0 "[ . 1 . 2]" 1
359 1 29 TRP H 1 29 TRP HB3 . . 3.790 3.614 3.503 3.665 . 0 0 "[ . 1 . 2]" 1
360 1 29 TRP H 1 30 GLU H . . 3.150 2.269 2.235 2.291 . 0 0 "[ . 1 . 2]" 1
361 1 29 TRP H 1 31 LYS H . . 4.640 3.111 3.010 3.144 . 0 0 "[ . 1 . 2]" 1
362 1 29 TRP HB2 1 30 GLU H . . 3.940 2.515 2.426 2.671 . 0 0 "[ . 1 . 2]" 1
363 1 29 TRP HB2 1 30 GLU HG2 . . 4.870 3.969 3.033 5.676 0.806 20 1 "[ . 1 . +]" 1
364 1 29 TRP HB3 1 30 GLU H . . 4.210 3.272 3.017 3.440 . 0 0 "[ . 1 . 2]" 1
365 1 29 TRP HB3 1 30 GLU HG2 . . 5.080 4.105 3.272 5.114 0.034 20 0 "[ . 1 . 2]" 1
366 1 29 TRP HB3 1 30 GLU HG3 . . 5.070 4.273 3.402 5.200 0.130 9 0 "[ . 1 . 2]" 1
367 1 30 GLU H 1 30 GLU HB2 . . 3.880 2.619 2.252 2.813 . 0 0 "[ . 1 . 2]" 1
368 1 30 GLU H 1 30 GLU HB3 . . 3.950 3.611 3.429 3.672 . 0 0 "[ . 1 . 2]" 1
369 1 30 GLU H 1 30 GLU HG2 . . 4.090 3.030 2.008 4.147 0.057 20 0 "[ . 1 . 2]" 1
370 1 30 GLU H 1 30 GLU HG3 . . 4.490 2.832 1.933 4.155 . 0 0 "[ . 1 . 2]" 1
371 1 30 GLU H 1 31 LYS H . . 3.230 2.429 2.299 2.494 . 0 0 "[ . 1 . 2]" 1
372 1 30 GLU H 1 31 LYS HG2 . . 5.250 4.594 4.402 4.692 . 0 0 "[ . 1 . 2]" 1
373 1 30 GLU H 1 32 ALA H . . 4.250 3.903 3.738 3.979 . 0 0 "[ . 1 . 2]" 1
374 1 30 GLU HA 1 30 GLU HG2 . . 3.790 2.962 2.246 3.692 . 0 0 "[ . 1 . 2]" 1
375 1 30 GLU HA 1 30 GLU HG3 . . 3.570 3.350 2.558 3.868 0.298 13 0 "[ . 1 . 2]" 1
376 1 30 GLU HA 1 31 LYS H . . 5.000 3.275 3.229 3.300 . 0 0 "[ . 1 . 2]" 1
377 1 30 GLU HA 1 31 LYS HG2 . . 4.900 3.815 3.665 4.198 . 0 0 "[ . 1 . 2]" 1
378 1 30 GLU HA 1 32 ALA H . . 4.890 4.483 4.442 4.584 . 0 0 "[ . 1 . 2]" 1
379 1 30 GLU HB2 1 32 ALA H . . 5.230 2.907 2.718 3.674 . 0 0 "[ . 1 . 2]" 1
380 1 30 GLU HB2 1 32 ALA MB . . 5.500 2.679 2.457 3.335 . 0 0 "[ . 1 . 2]" 1
381 1 30 GLU HB3 1 32 ALA H . . 5.130 3.898 3.310 4.177 . 0 0 "[ . 1 . 2]" 1
382 1 30 GLU HB3 1 32 ALA MB . . 5.500 3.169 2.653 3.443 . 0 0 "[ . 1 . 2]" 1
383 1 31 LYS H 1 31 LYS HA . . 2.920 2.291 2.289 2.293 . 0 0 "[ . 1 . 2]" 1
384 1 31 LYS H 1 31 LYS QD . . 4.220 2.439 2.110 3.552 . 0 0 "[ . 1 . 2]" 1
385 1 31 LYS H 1 31 LYS QE . . 4.580 3.646 2.912 3.793 . 0 0 "[ . 1 . 2]" 1
386 1 31 LYS H 1 31 LYS HG2 . . 3.840 2.739 2.479 2.818 . 0 0 "[ . 1 . 2]" 1
387 1 31 LYS H 1 32 ALA H . . 3.470 2.879 2.857 2.913 . 0 0 "[ . 1 . 2]" 1
388 1 31 LYS HA 1 31 LYS QD . . 3.420 2.186 2.110 2.219 . 0 0 "[ . 1 . 2]" 1
389 1 31 LYS HA 1 31 LYS QE . . 4.610 2.424 2.144 3.272 . 0 0 "[ . 1 . 2]" 1
390 1 31 LYS HA 1 31 LYS HG2 . . 3.560 3.281 2.923 3.389 . 0 0 "[ . 1 . 2]" 1
391 1 31 LYS HA 1 32 ALA H . . 3.280 2.858 2.812 2.877 . 0 0 "[ . 1 . 2]" 1
392 1 31 LYS QD 1 32 ALA H . . 5.000 4.483 4.372 4.854 . 0 0 "[ . 1 . 2]" 1
393 1 31 LYS QE 1 31 LYS HG2 . . 3.610 3.147 1.984 3.525 . 0 0 "[ . 1 . 2]" 1
394 1 32 ALA H 1 32 ALA MB . . 3.500 2.230 2.105 2.268 . 0 0 "[ . 1 . 2]" 1
395 1 32 ALA H 1 33 GLN H . . 5.500 4.447 4.421 4.488 . 0 0 "[ . 1 . 2]" 1
396 1 32 ALA HA 1 49 CYS QB . . 5.290 4.727 4.581 4.843 . 0 0 "[ . 1 . 2]" 1
397 1 32 ALA HA 1 51 PHE HA . . 4.240 4.224 3.711 4.346 0.106 14 0 "[ . 1 . 2]" 1
398 1 32 ALA HA 1 51 PHE QD . . 4.630 3.032 2.566 3.305 . 0 0 "[ . 1 . 2]" 1
399 1 32 ALA HA 1 52 ASP H . . 5.500 5.341 4.769 5.546 0.046 4 0 "[ . 1 . 2]" 1
400 1 32 ALA MB 1 33 GLN H . . 3.640 1.984 1.904 2.104 . 0 0 "[ . 1 . 2]" 1
401 1 32 ALA MB 1 33 GLN HA . . 4.560 4.048 3.928 4.105 . 0 0 "[ . 1 . 2]" 1
402 1 32 ALA MB 1 33 GLN HB3 . . 5.500 4.729 4.221 5.120 . 0 0 "[ . 1 . 2]" 1
403 1 32 ALA MB 1 34 HIS H . . 3.690 3.006 2.734 3.108 . 0 0 "[ . 1 . 2]" 1
404 1 32 ALA MB 1 49 CYS HA . . 4.480 4.162 3.906 4.365 . 0 0 "[ . 1 . 2]" 1
405 1 32 ALA MB 1 49 CYS QB . . 3.650 2.288 2.158 2.379 . 0 0 "[ . 1 . 2]" 1
406 1 32 ALA MB 1 50 TYR H . . 4.270 3.407 3.072 3.768 . 0 0 "[ . 1 . 2]" 1
407 1 32 ALA MB 1 51 PHE HA . . 5.500 3.955 3.527 4.148 . 0 0 "[ . 1 . 2]" 1
408 1 33 GLN H 1 33 GLN HB3 . . 3.490 3.260 2.707 3.696 0.206 20 0 "[ . 1 . 2]" 1
409 1 33 GLN H 1 33 GLN QG . . 3.890 3.665 2.843 4.038 0.148 19 0 "[ . 1 . 2]" 1
410 1 33 GLN H 1 34 HIS H . . 3.120 2.178 2.039 2.303 . 0 0 "[ . 1 . 2]" 1
411 1 33 GLN H 1 51 PHE HA . . 4.040 3.025 2.617 3.310 . 0 0 "[ . 1 . 2]" 1
412 1 33 GLN H 1 51 PHE HB2 . . 5.340 2.633 1.916 3.554 . 0 0 "[ . 1 . 2]" 1
413 1 33 GLN H 1 52 ASP H . . 5.140 4.918 4.572 5.132 . 0 0 "[ . 1 . 2]" 1
414 1 33 GLN HA 1 33 GLN QG . . 3.680 2.179 2.000 2.739 . 0 0 "[ . 1 . 2]" 1
415 1 33 GLN HA 1 34 HIS HA . . 4.640 4.551 4.534 4.568 . 0 0 "[ . 1 . 2]" 1
416 1 33 GLN HB3 1 34 HIS H . . 3.740 2.866 2.596 3.471 . 0 0 "[ . 1 . 2]" 1
417 1 33 GLN HB3 1 50 TYR H . . 5.500 5.233 4.507 6.081 0.581 20 2 "[ . 1 - +]" 1
418 1 33 GLN QG 1 51 PHE HA . . 4.750 3.297 1.984 3.979 . 0 0 "[ . 1 . 2]" 1
419 1 33 GLN QG 1 52 ASP H . . 4.600 3.341 2.212 4.236 . 0 0 "[ . 1 . 2]" 1
420 1 34 HIS H 1 35 GLY H . . 5.390 4.383 4.275 4.463 . 0 0 "[ . 1 . 2]" 1
421 1 34 HIS H 1 49 CYS HA . . 5.070 4.497 4.290 4.716 . 0 0 "[ . 1 . 2]" 1
422 1 34 HIS H 1 49 CYS QB . . 4.620 3.759 3.522 4.102 . 0 0 "[ . 1 . 2]" 1
423 1 34 HIS H 1 50 TYR H . . 4.220 2.852 2.707 3.131 . 0 0 "[ . 1 . 2]" 1
424 1 34 HIS H 1 50 TYR QB . . 5.110 4.084 3.366 4.755 . 0 0 "[ . 1 . 2]" 1
425 1 34 HIS H 1 51 PHE HA . . 5.000 4.112 3.992 4.181 . 0 0 "[ . 1 . 2]" 1
426 1 34 HIS HA 1 35 GLY H . . 3.360 2.271 2.182 2.375 . 0 0 "[ . 1 . 2]" 1
427 1 34 HIS QB 1 35 GLY H . . 3.930 3.189 2.634 3.548 . 0 0 "[ . 1 . 2]" 1
428 1 34 HIS QB 1 50 TYR QB . . 5.300 3.616 2.877 4.607 . 0 0 "[ . 1 . 2]" 1
429 1 34 HIS QB 1 50 TYR QE . . 5.430 4.116 1.945 5.273 . 0 0 "[ . 1 . 2]" 1
430 1 35 GLY H 1 36 ALA H . . 5.500 4.420 4.346 4.496 . 0 0 "[ . 1 . 2]" 1
431 1 35 GLY HA2 1 36 ALA HA . . 4.510 4.471 4.422 4.541 0.031 20 0 "[ . 1 . 2]" 1
432 1 35 GLY HA2 1 36 ALA MB . . 5.500 3.784 3.739 3.831 . 0 0 "[ . 1 . 2]" 1
433 1 35 GLY HA3 1 49 CYS HA . . 5.000 3.467 2.954 4.030 . 0 0 "[ . 1 . 2]" 1
434 1 35 GLY HA3 1 50 TYR H . . 5.000 4.882 4.500 5.400 0.400 19 0 "[ . 1 . 2]" 1
435 1 36 ALA H 1 37 CYS H . . 5.090 4.405 4.367 4.446 . 0 0 "[ . 1 . 2]" 1
436 1 36 ALA H 1 48 PHE H . . 3.960 3.016 2.804 3.169 . 0 0 "[ . 1 . 2]" 1
437 1 36 ALA H 1 48 PHE HB2 . . 4.860 4.763 4.182 4.919 0.059 13 0 "[ . 1 . 2]" 1
438 1 36 ALA H 1 48 PHE HB3 . . 5.390 5.293 4.449 5.495 0.105 2 0 "[ . 1 . 2]" 1
439 1 36 ALA H 1 49 CYS HA . . 4.460 3.542 3.263 3.828 . 0 0 "[ . 1 . 2]" 1
440 1 36 ALA HA 1 37 CYS H . . 2.880 2.377 2.339 2.405 . 0 0 "[ . 1 . 2]" 1
441 1 36 ALA HA 1 37 CYS HB2 . . 4.280 4.239 3.993 4.632 0.352 14 0 "[ . 1 . 2]" 1
442 1 36 ALA MB 1 37 CYS H . . 3.470 2.533 2.467 2.594 . 0 0 "[ . 1 . 2]" 1
443 1 36 ALA MB 1 37 CYS HA . . 5.500 3.964 3.941 3.980 . 0 0 "[ . 1 . 2]" 1
444 1 36 ALA MB 1 37 CYS HB3 . . 4.970 4.864 4.700 5.093 0.123 20 0 "[ . 1 . 2]" 1
445 1 36 ALA MB 1 38 HIS H . . 5.500 5.116 5.030 5.219 . 0 0 "[ . 1 . 2]" 1
446 1 36 ALA MB 1 38 HIS HB2 . . 5.010 4.406 4.252 4.506 . 0 0 "[ . 1 . 2]" 1
447 1 36 ALA MB 1 48 PHE H . . 5.500 3.550 2.678 3.848 . 0 0 "[ . 1 . 2]" 1
448 1 36 ALA MB 1 48 PHE HB2 . . 4.740 4.348 2.446 4.880 0.140 9 0 "[ . 1 . 2]" 1
449 1 36 ALA MB 1 48 PHE QD . . 3.890 3.232 2.872 4.021 0.131 19 0 "[ . 1 . 2]" 1
450 1 37 CYS H 1 37 CYS HB2 . . 3.010 2.963 2.708 3.306 0.296 14 0 "[ . 1 . 2]" 1
451 1 37 CYS H 1 37 CYS HB3 . . 3.480 2.780 2.492 3.099 . 0 0 "[ . 1 . 2]" 1
452 1 37 CYS H 1 38 HIS H . . 5.140 4.442 4.360 4.475 . 0 0 "[ . 1 . 2]" 1
453 1 37 CYS HA 1 38 HIS H . . 3.080 2.237 2.193 2.281 . 0 0 "[ . 1 . 2]" 1
454 1 37 CYS HA 1 45 GLU HB3 . . 4.900 5.054 4.963 5.258 0.358 16 0 "[ . 1 . 2]" 1
455 1 37 CYS HA 1 46 SER H . . 4.820 4.784 4.490 4.973 0.153 7 0 "[ . 1 . 2]" 1
456 1 37 CYS HA 1 47 CYS HA . . 3.380 2.319 2.066 2.562 . 0 0 "[ . 1 . 2]" 1
457 1 37 CYS HA 1 47 CYS HB2 . . 4.710 4.163 3.844 4.395 . 0 0 "[ . 1 . 2]" 1
458 1 37 CYS HA 1 48 PHE H . . 4.000 3.524 3.365 3.763 . 0 0 "[ . 1 . 2]" 1
459 1 37 CYS HB2 1 38 HIS H . . 4.160 4.108 3.899 4.310 0.150 20 0 "[ . 1 . 2]" 1
460 1 37 CYS HB2 1 47 CYS HB2 . . 5.120 4.710 3.342 5.225 0.105 19 0 "[ . 1 . 2]" 1
461 1 38 HIS H 1 45 GLU HA . . 4.180 4.203 4.036 4.272 0.092 11 0 "[ . 1 . 2]" 1
462 1 38 HIS H 1 45 GLU HB3 . . 4.380 4.001 3.816 4.243 . 0 0 "[ . 1 . 2]" 1
463 1 38 HIS H 1 46 SER H . . 3.840 3.007 2.819 3.135 . 0 0 "[ . 1 . 2]" 1
464 1 38 HIS H 1 47 CYS HA . . 4.540 3.645 3.449 3.816 . 0 0 "[ . 1 . 2]" 1
465 1 38 HIS H 1 47 CYS HB2 . . 5.270 5.315 5.124 5.465 0.195 6 0 "[ . 1 . 2]" 1
466 1 38 HIS HB2 1 48 PHE QE . . 5.190 2.672 1.983 5.204 0.014 5 0 "[ . 1 . 2]" 1
467 1 38 HIS HB3 1 46 SER QB . . 5.150 4.125 3.357 4.854 . 0 0 "[ . 1 . 2]" 1
468 1 38 HIS HB3 1 48 PHE QE . . 5.390 3.026 2.089 5.399 0.009 5 0 "[ . 1 . 2]" 1
469 1 39 LYS HA 1 39 LYS HG2 . . 3.900 3.462 2.261 4.212 0.312 1 0 "[ . 1 . 2]" 1
470 1 39 LYS HA 1 39 LYS HG3 . . 4.210 3.552 3.347 3.617 . 0 0 "[ . 1 . 2]" 1
471 1 39 LYS HA 1 45 GLU HA . . 5.000 2.112 1.952 2.349 . 0 0 "[ . 1 . 2]" 1
472 1 39 LYS HA 1 46 SER H . . 5.000 3.469 3.270 3.665 . 0 0 "[ . 1 . 2]" 1
473 1 39 LYS QD 1 40 ARG HA . . 3.470 3.172 2.808 3.473 0.003 19 0 "[ . 1 . 2]" 1
474 1 40 ARG H 1 40 ARG QB . . 3.750 2.788 2.461 2.986 . 0 0 "[ . 1 . 2]" 1
475 1 40 ARG H 1 44 LYS H . . 5.000 3.489 3.187 3.821 . 0 0 "[ . 1 . 2]" 1
476 1 40 ARG HA 1 40 ARG QD . . 3.030 2.751 2.069 3.035 0.005 18 0 "[ . 1 . 2]" 1
477 1 40 ARG HA 1 41 GLU H . . 3.090 2.555 2.437 2.778 . 0 0 "[ . 1 . 2]" 1
478 1 41 GLU H 1 41 GLU QB . . 3.880 3.206 2.264 3.437 . 0 0 "[ . 1 . 2]" 1
479 1 41 GLU H 1 41 GLU QG . . 4.330 2.895 2.425 3.700 . 0 0 "[ . 1 . 2]" 1
480 1 41 GLU HA 1 41 GLU QB . . 2.800 2.379 2.173 2.538 . 0 0 "[ . 1 . 2]" 1
481 1 41 GLU HA 1 41 GLU QG . . 3.690 2.580 2.092 3.319 . 0 0 "[ . 1 . 2]" 1
482 1 41 GLU HA 1 42 ALA H . . 3.200 2.423 2.189 2.781 . 0 0 "[ . 1 . 2]" 1
483 1 41 GLU HA 1 43 GLY H . . 5.000 4.345 3.147 5.009 0.009 13 0 "[ . 1 . 2]" 1
484 1 41 GLU QB 1 42 ALA H . . 3.910 3.059 1.918 3.798 . 0 0 "[ . 1 . 2]" 1
485 1 41 GLU QB 1 42 ALA MB . . 4.810 3.375 2.992 3.541 . 0 0 "[ . 1 . 2]" 1
486 1 41 GLU HB3 1 42 ALA H . . 3.990 3.251 1.940 4.499 0.509 15 1 "[ . 1 + 2]" 1
487 1 41 GLU QG 1 42 ALA H . . 4.500 4.084 3.141 4.455 . 0 0 "[ . 1 . 2]" 1
488 1 41 GLU QG 1 42 ALA MB . . 5.080 4.783 3.909 5.083 0.003 2 0 "[ . 1 . 2]" 1
489 1 42 ALA H 1 43 GLY H . . 5.500 3.135 2.678 4.072 . 0 0 "[ . 1 . 2]" 1
490 1 42 ALA H 1 44 LYS QE . . 4.100 3.878 2.708 4.631 0.531 15 1 "[ . 1 + 2]" 1
491 1 42 ALA HA 1 44 LYS QE . . 5.450 4.645 4.134 5.442 . 0 0 "[ . 1 . 2]" 1
492 1 42 ALA MB 1 43 GLY H . . 5.460 2.810 1.865 3.607 . 0 0 "[ . 1 . 2]" 1
493 1 42 ALA MB 1 43 GLY HA3 . . 5.330 3.966 3.538 4.529 . 0 0 "[ . 1 . 2]" 1
494 1 42 ALA MB 1 44 LYS H . . 4.830 3.893 3.506 4.423 . 0 0 "[ . 1 . 2]" 1
495 1 42 ALA MB 1 44 LYS QD . . 4.710 3.698 1.859 4.723 0.013 6 0 "[ . 1 . 2]" 1
496 1 43 GLY H 1 44 LYS H . . 4.350 2.222 1.868 2.749 . 0 0 "[ . 1 . 2]" 1
497 1 43 GLY H 1 44 LYS HB2 . . 5.500 4.611 3.717 6.115 0.615 19 1 "[ . 1 . +2]" 1
498 1 43 GLY H 1 44 LYS QE . . 5.420 3.395 1.865 4.686 . 0 0 "[ . 1 . 2]" 1
499 1 43 GLY HA2 1 44 LYS QG . . 5.160 4.756 4.392 5.303 0.143 11 0 "[ . 1 . 2]" 1
500 1 43 GLY HA3 1 44 LYS QG . . 5.460 4.626 4.150 5.481 0.021 19 0 "[ . 1 . 2]" 1
501 1 44 LYS H 1 44 LYS HB2 . . 3.030 2.857 2.379 3.739 0.709 10 5 "[ .* *+ -. *2]" 1
502 1 44 LYS H 1 44 LYS HB3 . . 3.900 3.480 2.756 3.741 . 0 0 "[ . 1 . 2]" 1
503 1 44 LYS H 1 44 LYS QD . . 4.130 3.569 2.182 4.251 0.121 19 0 "[ . 1 . 2]" 1
504 1 44 LYS H 1 44 LYS QE . . 5.500 3.447 2.623 4.155 . 0 0 "[ . 1 . 2]" 1
505 1 44 LYS H 1 44 LYS QG . . 3.590 2.519 1.964 3.547 . 0 0 "[ . 1 . 2]" 1
506 1 44 LYS HA 1 44 LYS QE . . 5.090 4.416 3.940 4.848 . 0 0 "[ . 1 . 2]" 1
507 1 44 LYS HA 1 44 LYS QG . . 3.780 2.746 2.162 3.343 . 0 0 "[ . 1 . 2]" 1
508 1 44 LYS HA 1 45 GLU H . . 3.340 2.162 2.141 2.246 . 0 0 "[ . 1 . 2]" 1
509 1 45 GLU H 1 45 GLU HA . . 2.810 2.906 2.885 2.927 0.117 15 0 "[ . 1 . 2]" 1
510 1 45 GLU H 1 45 GLU HB3 . . 3.240 3.442 3.345 3.567 0.327 18 0 "[ . 1 . 2]" 1
511 1 45 GLU HA 1 45 GLU HG3 . . 2.800 2.335 2.126 2.645 . 0 0 "[ . 1 . 2]" 1
512 1 45 GLU HA 1 46 SER H . . 2.750 2.155 2.147 2.190 . 0 0 "[ . 1 . 2]" 1
513 1 45 GLU HB3 1 46 SER H . . 3.590 3.399 3.206 3.497 . 0 0 "[ . 1 . 2]" 1
514 1 45 GLU HG3 1 46 SER H . . 5.500 4.128 3.459 4.495 . 0 0 "[ . 1 . 2]" 1
515 1 46 SER H 1 46 SER QB . . 3.790 2.871 2.439 3.134 . 0 0 "[ . 1 . 2]" 1
516 1 46 SER H 1 47 CYS H . . 5.450 4.485 4.380 4.540 . 0 0 "[ . 1 . 2]" 1
517 1 46 SER HA 1 47 CYS H . . 3.030 2.231 2.151 2.290 . 0 0 "[ . 1 . 2]" 1
518 1 46 SER QB 1 47 CYS H . . 3.610 3.013 2.808 3.430 . 0 0 "[ . 1 . 2]" 1
519 1 46 SER QB 1 48 PHE H . . 5.500 4.845 4.669 5.297 . 0 0 "[ . 1 . 2]" 1
520 1 47 CYS H 1 47 CYS HB2 . . 3.400 2.630 2.344 3.054 . 0 0 "[ . 1 . 2]" 1
521 1 47 CYS H 1 47 CYS HB3 . . 3.630 2.983 2.508 3.428 . 0 0 "[ . 1 . 2]" 1
522 1 47 CYS HA 1 48 PHE H . . 3.020 2.141 2.138 2.151 . 0 0 "[ . 1 . 2]" 1
523 1 47 CYS HB3 1 48 PHE H . . 4.910 3.962 3.485 4.341 . 0 0 "[ . 1 . 2]" 1
524 1 48 PHE H 1 48 PHE HB2 . . 3.880 3.372 2.262 3.677 . 0 0 "[ . 1 . 2]" 1
525 1 48 PHE H 1 48 PHE QD . . 5.280 2.842 2.452 3.913 . 0 0 "[ . 1 . 2]" 1
526 1 48 PHE HA 1 49 CYS H . . 3.220 2.157 2.141 2.219 . 0 0 "[ . 1 . 2]" 1
527 1 48 PHE HB2 1 49 CYS H . . 4.860 3.527 2.985 4.505 . 0 0 "[ . 1 . 2]" 1
528 1 48 PHE HB3 1 49 CYS H . . 4.360 3.930 3.491 4.148 . 0 0 "[ . 1 . 2]" 1
529 1 48 PHE QD 1 49 CYS HA . . 4.960 4.350 3.947 5.070 0.110 12 0 "[ . 1 . 2]" 1
530 1 49 CYS HA 1 50 TYR H . . 3.200 2.277 2.254 2.367 . 0 0 "[ . 1 . 2]" 1
531 1 49 CYS QB 1 50 TYR H . . 4.370 2.766 2.558 2.822 . 0 0 "[ . 1 . 2]" 1
532 1 50 TYR H 1 51 PHE H . . 5.130 4.379 4.300 4.439 . 0 0 "[ . 1 . 2]" 1
533 1 50 TYR HA 1 51 PHE H . . 3.060 2.184 2.167 2.216 . 0 0 "[ . 1 . 2]" 1
534 1 50 TYR QB 1 51 PHE H . . 5.190 3.064 2.951 3.600 . 0 0 "[ . 1 . 2]" 1
535 1 51 PHE H 1 51 PHE HB3 . . 3.940 3.064 2.787 3.501 . 0 0 "[ . 1 . 2]" 1
536 1 51 PHE H 1 51 PHE QD . . 4.210 3.598 2.293 4.438 0.228 2 0 "[ . 1 . 2]" 1
537 1 51 PHE HA 1 52 ASP H . . 3.400 2.275 2.196 2.332 . 0 0 "[ . 1 . 2]" 1
538 1 51 PHE HB2 1 52 ASP H . . 3.870 3.362 2.631 3.940 0.070 10 0 "[ . 1 . 2]" 1
539 1 51 PHE HB3 1 52 ASP H . . 4.550 3.961 3.709 4.219 . 0 0 "[ . 1 . 2]" 1
540 1 51 PHE QD 1 52 ASP H . . 4.960 3.131 2.376 4.038 . 0 0 "[ . 1 . 2]" 1
541 1 52 ASP H 1 52 ASP QB . . 3.360 2.731 2.243 2.889 . 0 0 "[ . 1 . 2]" 1
542 1 52 ASP HA 1 53 CYS H . . 2.980 2.153 2.139 2.193 . 0 0 "[ . 1 . 2]" 1
543 1 52 ASP HA 1 53 CYS QB . . 4.540 4.166 3.976 4.483 . 0 0 "[ . 1 . 2]" 1
544 1 52 ASP HA 1 56 SER QB . . 2.580 2.541 2.394 2.729 0.149 4 0 "[ . 1 . 2]" 1
545 1 52 ASP QB 1 53 CYS H . . 5.300 3.210 2.975 3.729 . 0 0 "[ . 1 . 2]" 1
546 1 52 ASP QB 1 53 CYS HA . . 4.780 4.385 4.243 4.655 . 0 0 "[ . 1 . 2]" 1
547 1 52 ASP QB 1 56 SER QB . . 4.890 2.124 1.820 3.189 . 0 0 "[ . 1 . 2]" 1
548 1 53 CYS H 1 53 CYS QB . . 3.890 2.530 2.313 2.984 . 0 0 "[ . 1 . 2]" 1
549 1 54 SER HA 1 54 SER QB . . 2.760 2.411 2.180 2.540 . 0 0 "[ . 1 . 2]" 1
550 1 54 SER HA 1 55 LYS HB2 . . 4.560 4.314 3.829 4.718 0.158 9 0 "[ . 1 . 2]" 1
551 1 54 SER HA 1 55 LYS QE . . 4.900 3.999 2.043 4.996 0.096 15 0 "[ . 1 . 2]" 1
552 1 54 SER QB 1 55 LYS H . . 5.410 3.105 1.864 4.016 . 0 0 "[ . 1 . 2]" 1
553 1 54 SER QB 1 55 LYS QE . . 5.030 4.304 2.029 5.181 0.151 15 0 "[ . 1 . 2]" 1
554 1 55 LYS H 1 55 LYS HB2 . . 4.050 3.211 2.735 3.738 . 0 0 "[ . 1 . 2]" 1
555 1 55 LYS H 1 55 LYS QD . . 4.550 3.932 2.506 4.617 0.067 14 0 "[ . 1 . 2]" 1
556 1 55 LYS H 1 56 SER QB . . 5.500 4.132 3.392 4.685 . 0 0 "[ . 1 . 2]" 1
557 1 55 LYS HA 1 55 LYS QE . . 4.390 3.552 2.063 4.425 0.035 16 0 "[ . 1 . 2]" 1
558 1 55 LYS HA 1 55 LYS QG . . 3.930 2.288 2.020 2.587 . 0 0 "[ . 1 . 2]" 1
559 1 55 LYS HA 1 56 SER H . . 3.500 2.920 2.263 3.569 0.069 8 0 "[ . 1 . 2]" 1
560 1 55 LYS HB2 1 56 SER H . . 4.650 4.000 2.466 4.655 0.005 15 0 "[ . 1 . 2]" 1
561 1 55 LYS HB2 1 56 SER HA . . 5.500 5.260 4.378 5.806 0.306 15 0 "[ . 1 . 2]" 1
562 1 55 LYS HB3 1 56 SER H . . 5.500 3.789 2.381 4.445 . 0 0 "[ . 1 . 2]" 1
563 1 56 SER HA 1 57 PRO HD2 . . 5.000 2.278 1.951 2.518 . 0 0 "[ . 1 . 2]" 1
564 1 57 PRO HA 1 58 PRO HD2 . . 5.000 2.555 2.500 2.612 . 0 0 "[ . 1 . 2]" 1
565 1 58 PRO HA 1 59 GLY H . . 5.000 2.675 2.157 3.391 . 0 0 "[ . 1 . 2]" 1
566 1 58 PRO HA 1 59 GLY HA2 . . 4.540 4.434 4.312 4.693 0.153 17 0 "[ . 1 . 2]" 1
567 1 58 PRO HB2 1 59 GLY HA3 . . 4.970 4.720 4.318 5.319 0.349 9 0 "[ . 1 . 2]" 1
568 1 59 GLY HA3 1 60 ALA H . . 5.000 2.651 2.136 3.409 . 0 0 "[ . 1 . 2]" 1
569 1 62 PRO HA 1 63 ALA H . . 2.910 2.412 2.157 2.645 . 0 0 "[ . 1 . 2]" 1
570 1 62 PRO HA 1 63 ALA MB . . 4.770 4.023 3.899 4.208 . 0 0 "[ . 1 . 2]" 1
571 1 62 PRO HB3 1 63 ALA H . . 4.520 3.570 3.204 4.431 . 0 0 "[ . 1 . 2]" 1
572 1 63 ALA H 1 63 ALA MB . . 3.640 2.631 2.293 2.913 . 0 0 "[ . 1 . 2]" 1
573 1 63 ALA H 1 64 PRO HD2 . . 5.500 4.302 3.245 4.791 . 0 0 "[ . 1 . 2]" 1
574 1 63 ALA HA 1 64 PRO HD2 . . 2.960 2.276 2.052 2.512 . 0 0 "[ . 1 . 2]" 1
575 1 63 ALA MB 1 64 PRO HD2 . . 4.020 2.961 1.939 3.802 . 0 0 "[ . 1 . 2]" 1
576 1 63 ALA MB 1 64 PRO HD3 . . 4.550 3.690 3.076 4.160 . 0 0 "[ . 1 . 2]" 1
577 1 64 PRO HA 1 65 PRO HD2 . . 5.000 2.527 2.412 2.541 . 0 0 "[ . 1 . 2]" 1
578 1 65 PRO HA 1 66 GLY H . . 5.000 2.834 2.155 3.573 . 0 0 "[ . 1 . 2]" 1
579 1 65 PRO HA 1 67 ALA H . . 5.020 4.367 3.469 5.056 0.036 20 0 "[ . 1 . 2]" 1
580 1 66 GLY H 1 67 ALA MB . . 4.760 4.348 3.700 4.859 0.099 20 0 "[ . 1 . 2]" 1
581 1 66 GLY QA 1 68 ALA H . . 5.500 4.867 3.765 5.503 0.003 9 0 "[ . 1 . 2]" 1
582 1 66 GLY HA2 1 67 ALA H . . 5.000 3.222 2.749 3.565 . 0 0 "[ . 1 . 2]" 1
583 1 67 ALA H 1 68 ALA H . . 4.200 3.338 1.893 4.208 0.008 5 0 "[ . 1 . 2]" 1
584 1 67 ALA HA 1 68 ALA H . . 3.470 2.438 2.141 3.512 0.042 15 0 "[ . 1 . 2]" 1
585 1 67 ALA HA 1 69 PRO HD3 . . 4.270 3.782 3.143 4.503 0.233 13 0 "[ . 1 . 2]" 1
586 1 67 ALA MB 1 68 ALA H . . 4.930 3.423 2.805 3.719 . 0 0 "[ . 1 . 2]" 1
587 1 67 ALA MB 1 69 PRO HD3 . . 4.850 3.605 2.271 4.872 0.022 4 0 "[ . 1 . 2]" 1
588 1 68 ALA H 1 69 PRO HD3 . . 4.420 2.986 2.559 3.398 . 0 0 "[ . 1 . 2]" 1
589 1 68 ALA HA 1 69 PRO HB3 . . 5.240 5.254 5.236 5.374 0.134 13 0 "[ . 1 . 2]" 1
590 1 68 ALA HA 1 69 PRO HD2 . . 3.410 2.077 2.058 2.214 . 0 0 "[ . 1 . 2]" 1
591 1 68 ALA HA 1 69 PRO HD3 . . 5.000 2.910 2.882 3.089 . 0 0 "[ . 1 . 2]" 1
592 1 69 PRO HB2 1 70 PRO HD2 . . 3.280 2.080 2.053 2.106 . 0 0 "[ . 1 . 2]" 1
593 1 70 PRO HA 1 71 PRO HD2 . . 5.000 2.533 2.513 2.535 . 0 0 "[ . 1 . 2]" 1
594 1 71 PRO HA 1 72 ALA H . . 5.000 2.837 2.247 3.569 . 0 0 "[ . 1 . 2]" 1
595 1 72 ALA HA 1 73 ALA H . . 3.440 2.740 2.143 3.554 0.114 13 0 "[ . 1 . 2]" 1
596 1 72 ALA MB 1 73 ALA H . . 4.290 2.837 2.002 3.720 . 0 0 "[ . 1 . 2]" 1
597 1 76 SER H 1 76 SER HA . . 2.520 2.278 2.274 2.285 . 0 0 "[ . 1 . 2]" 1
598 1 76 SER HA 1 77 PRO HD2 . . 5.000 2.188 2.056 2.508 . 0 0 "[ . 1 . 2]" 1
599 1 77 PRO HA 1 78 SER H . . 3.440 2.712 2.150 3.515 0.075 9 0 "[ . 1 . 2]" 1
600 1 77 PRO HB2 1 78 SER H . . 5.000 3.541 2.253 4.224 . 0 0 "[ . 1 . 2]" 1
601 1 77 PRO HB3 1 78 SER H . . 5.000 4.123 3.283 4.522 . 0 0 "[ . 1 . 2]" 1
602 1 80 PRO HA 1 81 ALA H . . 3.070 2.433 2.159 2.639 . 0 0 "[ . 1 . 2]" 1
603 1 80 PRO HB2 1 81 ALA H . . 4.620 3.184 2.072 4.259 . 0 0 "[ . 1 . 2]" 1
604 1 80 PRO HB3 1 81 ALA H . . 4.430 3.861 3.209 4.554 0.124 14 0 "[ . 1 . 2]" 1
605 1 80 PRO HD3 1 81 ALA H . . 5.500 5.357 5.126 5.502 0.002 17 0 "[ . 1 . 2]" 1
606 1 81 ALA HA 1 82 ASP H . . 3.200 2.561 2.144 2.991 . 0 0 "[ . 1 . 2]" 1
607 1 81 ALA MB 1 82 ASP H . . 5.500 3.162 1.926 3.717 . 0 0 "[ . 1 . 2]" 1
608 1 82 ASP H 1 82 ASP QB . . 3.700 2.841 2.147 3.382 . 0 0 "[ . 1 . 2]" 1
609 1 82 ASP HA 1 83 GLY H . . 5.000 2.898 2.143 3.574 . 0 0 "[ . 1 . 2]" 1
610 1 82 ASP QB 1 83 GLY H . . 4.170 3.049 1.917 4.041 . 0 0 "[ . 1 . 2]" 1
611 1 85 SER H 1 86 PRO HG3 . . 4.920 4.789 4.604 4.899 . 0 0 "[ . 1 . 2]" 1
612 1 85 SER HA 1 106 SER H . . 5.000 4.748 4.204 4.998 . 0 0 "[ . 1 . 2]" 1
613 1 86 PRO HA 1 87 PRO HD2 . . 5.000 2.534 2.533 2.535 . 0 0 "[ . 1 . 2]" 1
614 1 87 PRO HA 1 88 PRO HD2 . . 3.110 2.534 2.533 2.535 . 0 0 "[ . 1 . 2]" 1
615 1 88 PRO HA 1 89 PRO HD2 . . 5.000 2.534 2.533 2.534 . 0 0 "[ . 1 . 2]" 1
616 1 88 PRO HA 1 89 PRO HD3 . . 5.000 2.367 2.366 2.367 . 0 0 "[ . 1 . 2]" 1
617 1 89 PRO HA 1 90 ALA H . . 5.000 2.814 2.160 3.569 . 0 0 "[ . 1 . 2]" 1
618 1 90 ALA HA 1 91 ASP H . . 5.000 2.818 2.150 3.556 . 0 0 "[ . 1 . 2]" 1
619 1 94 SER H 1 95 PRO HB3 . . 5.370 5.521 5.433 5.702 0.332 16 0 "[ . 1 . 2]" 1
620 1 94 SER HA 1 95 PRO HA . . 5.000 1.915 1.915 1.916 . 0 0 "[ . 1 . 2]" 1
621 1 94 SER HA 1 95 PRO HB2 . . 4.420 4.440 4.440 4.441 0.021 11 0 "[ . 1 . 2]" 1
622 1 94 SER QB 1 95 PRO HA . . 4.660 3.871 3.671 4.076 . 0 0 "[ . 1 . 2]" 1
623 1 95 PRO HA 1 96 PRO HD2 . . 3.660 2.441 2.440 2.442 . 0 0 "[ . 1 . 2]" 1
624 1 95 PRO HA 1 96 PRO HD3 . . 4.050 2.322 2.322 2.323 . 0 0 "[ . 1 . 2]" 1
625 1 96 PRO HA 1 97 VAL H . . 3.090 2.325 2.153 2.539 . 0 0 "[ . 1 . 2]" 1
626 1 97 VAL H 1 97 VAL HB . . 3.990 3.396 2.569 3.885 . 0 0 "[ . 1 . 2]" 1
627 1 97 VAL HA 1 98 ASP H . . 5.000 2.548 2.144 3.535 . 0 0 "[ . 1 . 2]" 1
628 1 97 VAL HA 1 98 ASP HA . . 5.030 4.496 4.308 4.795 . 0 0 "[ . 1 . 2]" 1
629 1 97 VAL HB 1 98 ASP H . . 4.930 3.646 2.457 4.430 . 0 0 "[ . 1 . 2]" 1
630 1 97 VAL QG 1 98 ASP H . . 5.370 2.840 1.991 3.504 . 0 0 "[ . 1 . 2]" 1
631 1 97 VAL QG 1 98 ASP HA . . 5.070 3.876 3.198 4.678 . 0 0 "[ . 1 . 2]" 1
632 1 98 ASP QB 1 99 GLY H . . 4.960 2.565 1.918 3.652 . 0 0 "[ . 1 . 2]" 1
633 1 98 ASP QB 1 99 GLY QA . . 3.830 3.676 3.463 3.866 0.036 15 0 "[ . 1 . 2]" 1
634 1 100 GLY QA 1 101 SER H . . 3.160 2.387 2.110 2.867 . 0 0 "[ . 1 . 2]" 1
635 1 101 SER H 1 101 SER HA . . 2.400 2.275 2.274 2.278 . 0 0 "[ . 1 . 2]" 1
636 1 101 SER H 1 101 SER HB2 . . 3.870 3.367 3.048 3.923 0.053 17 0 "[ . 1 . 2]" 1
637 1 103 PRO HA 1 104 PRO HD2 . . 5.000 2.534 2.532 2.535 . 0 0 "[ . 1 . 2]" 1
638 1 105 PRO HA 1 106 SER H . . 5.000 2.743 2.153 3.569 . 0 0 "[ . 1 . 2]" 1
639 1 105 PRO HB2 1 106 SER QB . . 4.010 3.800 3.250 4.435 0.425 5 0 "[ . 1 . 2]" 1
640 1 107 THR HA 1 108 HIS H . . 5.000 2.769 2.141 3.572 . 0 0 "[ . 1 . 2]" 1
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