NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
497635 |
2kv4   |
16768 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kv4
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 339
_Distance_constraint_stats_list.Viol_count 318
_Distance_constraint_stats_list.Viol_total 421.769
_Distance_constraint_stats_list.Viol_max 0.675
_Distance_constraint_stats_list.Viol_rms 0.0562
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0124
_Distance_constraint_stats_list.Viol_average_violations_only 0.1326
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 0.017 0.017 1 0 "[ . 1]"
1 3 ASP 2.676 0.474 3 0 "[ . 1]"
1 4 SER 0.244 0.244 5 0 "[ . 1]"
1 7 PRO 0.562 0.551 2 1 "[ + . 1]"
1 8 LEU 2.126 0.517 2 4 "[ +- .* *]"
1 9 SER 1.967 0.551 2 1 "[ + . 1]"
1 10 HIS 1.620 0.197 3 0 "[ . 1]"
1 11 ASP 0.000 0.000 . 0 "[ . 1]"
1 12 GLY 0.734 0.347 9 0 "[ . 1]"
1 13 TYR 0.421 0.151 6 0 "[ . 1]"
1 14 CYS 0.990 0.347 9 0 "[ . 1]"
1 15 LEU 1.815 0.480 1 0 "[ . 1]"
1 16 HIS 2.233 0.215 6 0 "[ . 1]"
1 17 ASP 0.553 0.104 5 0 "[ . 1]"
1 18 GLY 1.572 0.312 9 0 "[ . 1]"
1 19 VAL 0.976 0.504 4 1 "[ +. 1]"
1 20 CYS 0.058 0.049 2 0 "[ . 1]"
1 21 MET 2.063 0.396 3 0 "[ . 1]"
1 22 TYR 6.647 0.655 6 2 "[ -+ 1]"
1 23 ILE 2.499 0.314 8 0 "[ . 1]"
1 24 GLU 1.823 0.209 1 0 "[ . 1]"
1 25 ALA 0.000 0.000 . 0 "[ . 1]"
1 26 LEU 1.618 0.392 8 0 "[ . 1]"
1 27 ASP 0.000 0.000 . 0 "[ . 1]"
1 28 LYS 3.514 0.655 6 1 "[ .+ 1]"
1 29 TYR 0.797 0.615 5 1 "[ + 1]"
1 30 ALA 0.318 0.167 2 0 "[ . 1]"
1 31 CYS 0.129 0.049 2 0 "[ . 1]"
1 32 ASN 1.362 0.504 4 1 "[ +. 1]"
1 33 CYS 2.209 0.206 4 0 "[ . 1]"
1 34 VAL 0.794 0.139 8 0 "[ . 1]"
1 35 VAL 2.708 0.219 7 0 "[ . 1]"
1 36 GLY 0.000 0.000 . 0 "[ . 1]"
1 37 TYR 1.839 0.211 10 0 "[ . 1]"
1 38 ILE 0.451 0.107 3 0 "[ . 1]"
1 39 GLY 0.000 0.000 . 0 "[ . 1]"
1 40 GLU 2.106 0.390 2 0 "[ . 1]"
1 41 ARG 1.969 0.243 2 0 "[ . 1]"
1 42 CYS 5.450 0.480 1 0 "[ . 1]"
1 43 GLN 1.331 0.243 2 0 "[ . 1]"
1 44 TYR 0.271 0.084 10 0 "[ . 1]"
1 45 ARG 1.404 0.211 10 0 "[ . 1]"
1 46 ASP 0.025 0.020 4 0 "[ . 1]"
1 47 LEU 1.124 0.477 2 0 "[ . 1]"
1 48 LYS 5.354 0.548 10 1 "[ . +]"
1 49 TRP 2.616 0.675 7 2 "[ . + -]"
1 50 TRP 0.000 0.000 . 0 "[ . 1]"
1 51 GLU 3.873 0.379 7 0 "[ . 1]"
1 52 LEU 0.812 0.116 3 0 "[ . 1]"
1 53 ARG 0.812 0.116 3 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 2 SER HA 1 3 ASP H 2.000 . 2.500 2.301 2.099 2.517 0.017 1 0 "[ . 1]" 1
2 1 3 ASP H 1 3 ASP HA 2.300 . 3.000 2.521 2.262 2.949 . 0 0 "[ . 1]" 1
3 1 3 ASP H 1 3 ASP HB3 2.700 . 3.600 3.330 2.435 4.074 0.474 3 0 "[ . 1]" 1
4 1 3 ASP H 1 22 TYR HA 3.500 . 6.000 4.740 2.503 6.007 0.007 5 0 "[ . 1]" 1
5 1 3 ASP H 1 23 ILE QG 3.200 . 4.500 3.969 2.388 4.814 0.314 8 0 "[ . 1]" 1
6 1 3 ASP H 1 24 GLU QG 2.300 . 3.000 2.625 1.424 3.137 0.176 5 0 "[ . 1]" 1
7 1 3 ASP HA 1 4 SER H 2.400 . 3.100 2.614 2.134 3.344 0.244 5 0 "[ . 1]" 1
8 1 3 ASP HB3 1 4 SER H 3.400 . 4.900 3.909 2.298 4.468 . 0 0 "[ . 1]" 1
9 1 7 PRO HA 1 8 LEU H 2.800 . 3.800 2.634 2.229 3.570 . 0 0 "[ . 1]" 1
10 1 7 PRO HB3 1 9 SER H 3.400 . 4.800 4.193 3.484 5.351 0.551 2 1 "[ + . 1]" 1
11 1 8 LEU H 1 8 LEU HB3 3.000 . 4.100 2.980 2.400 3.585 . 0 0 "[ . 1]" 1
12 1 8 LEU H 1 9 SER H 3.600 . 5.200 2.799 2.549 2.986 . 0 0 "[ . 1]" 1
13 1 8 LEU HA 1 8 LEU HB3 2.000 . 2.500 2.690 2.365 3.017 0.517 2 4 "[ +- .* *]" 1
14 1 8 LEU HA 1 9 SER H 3.300 . 4.700 3.299 3.181 3.426 . 0 0 "[ . 1]" 1
15 1 8 LEU HB3 1 9 SER H 3.300 . 4.600 3.843 3.114 4.415 . 0 0 "[ . 1]" 1
16 1 9 SER H 1 10 HIS HA 3.400 . 4.800 4.929 4.742 4.997 0.197 3 0 "[ . 1]" 1
17 1 9 SER H 1 11 ASP QB 3.100 . 6.000 5.135 4.432 5.778 . 0 0 "[ . 1]" 1
18 1 9 SER H 1 12 GLY HA3 3.900 . 5.800 5.468 4.263 5.831 0.031 6 0 "[ . 1]" 1
19 1 10 HIS HA 1 10 HIS HB3 2.700 . 3.600 2.612 2.432 3.024 . 0 0 "[ . 1]" 1
20 1 10 HIS HA 1 13 TYR HB2 2.500 . 3.300 3.014 2.210 3.451 0.151 6 0 "[ . 1]" 1
21 1 11 ASP HA 1 11 ASP QB 3.900 . 5.800 2.287 2.174 2.396 . 0 0 "[ . 1]" 1
22 1 11 ASP QB 1 19 VAL H 2.900 . 6.000 4.921 3.570 5.915 . 0 0 "[ . 1]" 1
23 1 12 GLY H 1 12 GLY HA3 3.000 . 4.100 2.316 2.290 2.378 . 0 0 "[ . 1]" 1
24 1 12 GLY H 1 13 TYR H 3.200 . 4.500 2.432 2.121 2.647 . 0 0 "[ . 1]" 1
25 1 12 GLY H 1 14 CYS HB2 3.500 . 5.100 5.157 5.036 5.447 0.347 9 0 "[ . 1]" 1
26 1 12 GLY HA3 1 13 TYR H 3.500 . 5.000 2.963 2.748 3.073 . 0 0 "[ . 1]" 1
27 1 13 TYR H 1 13 TYR HB2 2.500 . 3.300 2.479 2.208 2.641 . 0 0 "[ . 1]" 1
28 1 13 TYR H 1 14 CYS H 3.100 . 4.300 2.508 2.185 2.691 . 0 0 "[ . 1]" 1
29 1 13 TYR H 1 14 CYS HB2 3.700 . 5.400 4.583 4.374 4.763 . 0 0 "[ . 1]" 1
30 1 13 TYR HA 1 13 TYR HB2 2.200 . 2.800 2.561 2.447 2.950 0.150 1 0 "[ . 1]" 1
31 1 13 TYR HA 1 14 CYS H 2.100 . 6.000 3.436 3.371 3.482 . 0 0 "[ . 1]" 1
32 1 13 TYR HB2 1 14 CYS H 6.000 . 6.000 3.919 3.126 4.159 . 0 0 "[ . 1]" 1
33 1 14 CYS H 1 14 CYS HA 2.700 . 3.600 2.872 2.800 2.930 . 0 0 "[ . 1]" 1
34 1 14 CYS H 1 14 CYS HB2 2.800 . 3.800 2.399 2.165 2.593 . 0 0 "[ . 1]" 1
35 1 14 CYS HA 1 14 CYS HB2 2.400 . 3.100 2.915 2.448 3.037 . 0 0 "[ . 1]" 1
36 1 14 CYS HA 1 15 LEU H 3.000 . 4.200 2.830 2.414 3.081 . 0 0 "[ . 1]" 1
37 1 14 CYS HB2 1 15 LEU H 4.100 . 6.000 3.319 2.840 3.811 . 0 0 "[ . 1]" 1
38 1 14 CYS HB2 1 18 GLY H 3.300 . 4.700 4.017 3.624 5.012 0.312 9 0 "[ . 1]" 1
39 1 15 LEU H 1 15 LEU HA 2.900 . 3.900 2.929 2.909 2.941 . 0 0 "[ . 1]" 1
40 1 15 LEU H 1 15 LEU HB2 2.600 . 3.400 2.632 2.525 2.739 . 0 0 "[ . 1]" 1
41 1 15 LEU H 1 15 LEU HG 2.700 . 3.600 2.663 2.362 2.821 . 0 0 "[ . 1]" 1
42 1 15 LEU H 1 16 HIS HB2 3.600 . 5.200 5.149 4.732 5.415 0.215 6 0 "[ . 1]" 1
43 1 15 LEU H 1 17 ASP H 3.400 . 4.800 3.642 3.469 4.272 . 0 0 "[ . 1]" 1
44 1 15 LEU H 1 42 CYS HB3 3.600 . 5.200 4.099 2.260 5.680 0.480 1 0 "[ . 1]" 1
45 1 15 LEU HA 1 16 HIS H 2.500 . 6.000 3.574 3.539 3.603 . 0 0 "[ . 1]" 1
46 1 15 LEU HB2 1 16 HIS H 2.100 . 2.600 1.988 1.705 2.324 . 0 0 "[ . 1]" 1
47 1 15 LEU HB2 1 17 ASP H 3.600 . 5.300 4.372 4.110 4.689 . 0 0 "[ . 1]" 1
48 1 15 LEU HB2 1 18 GLY H 3.800 . 5.600 4.990 4.729 5.590 . 0 0 "[ . 1]" 1
49 1 16 HIS H 1 16 HIS HA 2.300 . 3.000 2.940 2.905 2.958 . 0 0 "[ . 1]" 1
50 1 16 HIS H 1 16 HIS HB2 2.300 . 2.900 2.464 2.357 2.590 . 0 0 "[ . 1]" 1
51 1 16 HIS H 1 17 ASP H 3.400 . 4.900 2.674 2.480 3.367 . 0 0 "[ . 1]" 1
52 1 16 HIS H 1 17 ASP HA 2.200 . 6.000 5.125 4.984 5.505 . 0 0 "[ . 1]" 1
53 1 16 HIS H 1 33 CYS H 2.100 . 6.000 5.883 5.473 6.206 0.206 4 0 "[ . 1]" 1
54 1 16 HIS H 1 33 CYS HA 2.300 . 6.000 4.624 4.394 4.957 . 0 0 "[ . 1]" 1
55 1 16 HIS H 1 34 VAL HB 6.000 . 6.000 5.494 4.765 6.011 0.011 3 0 "[ . 1]" 1
56 1 16 HIS HA 1 16 HIS HB2 3.000 . 4.100 2.861 2.621 3.018 . 0 0 "[ . 1]" 1
57 1 16 HIS HA 1 17 ASP H 2.200 . 2.800 2.831 2.552 2.904 0.104 5 0 "[ . 1]" 1
58 1 16 HIS HA 1 18 GLY H 6.000 . 6.000 4.922 4.276 5.139 . 0 0 "[ . 1]" 1
59 1 16 HIS HA 1 34 VAL HB 2.700 . 6.000 5.518 4.907 6.053 0.053 1 0 "[ . 1]" 1
60 1 16 HIS HB2 1 17 ASP H 4.100 . 6.000 4.222 4.015 4.403 . 0 0 "[ . 1]" 1
61 1 16 HIS HB2 1 18 GLY H 2.900 . 6.000 5.272 4.639 5.747 . 0 0 "[ . 1]" 1
62 1 17 ASP H 1 17 ASP HA 2.500 . 3.300 2.666 2.294 2.744 . 0 0 "[ . 1]" 1
63 1 17 ASP H 1 17 ASP HB3 3.000 . 4.100 3.449 3.293 3.719 . 0 0 "[ . 1]" 1
64 1 17 ASP H 1 18 GLY H 2.800 . 3.800 2.337 2.175 2.567 . 0 0 "[ . 1]" 1
65 1 17 ASP H 1 33 CYS HA 4.000 . 6.000 4.081 3.827 4.394 . 0 0 "[ . 1]" 1
66 1 17 ASP H 1 34 VAL HB 3.800 . 5.600 5.326 4.835 5.558 . 0 0 "[ . 1]" 1
67 1 17 ASP HA 1 17 ASP HB3 2.700 . 3.600 3.022 3.012 3.032 . 0 0 "[ . 1]" 1
68 1 17 ASP HA 1 18 GLY H 2.900 . 3.900 3.483 3.115 3.550 . 0 0 "[ . 1]" 1
69 1 17 ASP HB3 1 18 GLY H 3.000 . 4.200 2.476 2.125 3.812 . 0 0 "[ . 1]" 1
70 1 17 ASP HB3 1 34 VAL H 2.300 . 6.000 4.038 3.520 4.227 . 0 0 "[ . 1]" 1
71 1 18 GLY H 1 19 VAL H 4.300 . 6.000 3.948 3.653 4.457 . 0 0 "[ . 1]" 1
72 1 18 GLY H 1 32 ASN HA 3.000 . 6.000 5.951 5.685 6.213 0.213 3 0 "[ . 1]" 1
73 1 18 GLY H 1 33 CYS HA 3.600 . 5.200 2.096 1.937 2.447 0.063 5 0 "[ . 1]" 1
74 1 18 GLY HA2 1 19 VAL H 2.800 . 3.800 2.125 2.042 2.389 . 0 0 "[ . 1]" 1
75 1 18 GLY HA2 1 33 CYS H 3.200 . 4.500 4.444 3.198 4.629 0.129 2 0 "[ . 1]" 1
76 1 19 VAL H 1 19 VAL HA 3.000 . 4.100 2.906 2.837 2.946 . 0 0 "[ . 1]" 1
77 1 19 VAL H 1 19 VAL HB 3.000 . 4.100 2.859 2.694 3.050 . 0 0 "[ . 1]" 1
78 1 19 VAL H 1 20 CYS H 3.300 . 4.600 4.229 3.933 4.447 . 0 0 "[ . 1]" 1
79 1 19 VAL H 1 32 ASN H 3.000 . 4.100 2.381 2.004 2.968 . 0 0 "[ . 1]" 1
80 1 19 VAL H 1 32 ASN HB3 3.800 . 5.600 4.323 3.925 5.174 . 0 0 "[ . 1]" 1
81 1 19 VAL HA 1 20 CYS H 2.600 . 3.500 2.290 2.206 2.424 . 0 0 "[ . 1]" 1
82 1 19 VAL HB 1 20 CYS H 3.900 . 5.800 4.157 3.949 4.391 . 0 0 "[ . 1]" 1
83 1 19 VAL HB 1 32 ASN H 3.200 . 4.500 2.523 2.010 3.165 . 0 0 "[ . 1]" 1
84 1 19 VAL HB 1 32 ASN HB3 3.700 . 5.400 2.420 1.496 4.246 0.504 4 1 "[ +. 1]" 1
85 1 19 VAL HB 1 33 CYS H 2.700 . 6.000 5.186 4.772 5.877 . 0 0 "[ . 1]" 1
86 1 20 CYS H 1 20 CYS HB3 3.100 . 4.300 3.026 2.349 3.474 . 0 0 "[ . 1]" 1
87 1 20 CYS H 1 21 MET H 4.400 . 6.000 4.322 4.220 4.421 . 0 0 "[ . 1]" 1
88 1 20 CYS HA 1 21 MET H 3.100 . 4.300 2.130 2.049 2.174 . 0 0 "[ . 1]" 1
89 1 20 CYS HA 1 31 CYS H 1.700 . 6.000 5.159 4.366 6.049 0.049 2 0 "[ . 1]" 1
90 1 21 MET H 1 21 MET HB3 3.400 . 4.800 3.559 3.421 3.879 . 0 0 "[ . 1]" 1
91 1 21 MET H 1 21 MET QG 2.400 . 3.100 2.694 2.444 3.013 . 0 0 "[ . 1]" 1
92 1 21 MET HA 1 21 MET HB3 2.400 . 3.100 2.425 2.353 2.488 . 0 0 "[ . 1]" 1
93 1 21 MET HA 1 22 TYR H 2.500 . 3.300 2.215 2.106 2.351 . 0 0 "[ . 1]" 1
94 1 21 MET HB3 1 22 TYR H 3.000 . 4.100 4.157 3.226 4.496 0.396 3 0 "[ . 1]" 1
95 1 21 MET HB3 1 30 ALA H 3.300 . 6.000 5.654 5.020 6.024 0.024 5 0 "[ . 1]" 1
96 1 22 TYR H 1 22 TYR QB 2.600 . 3.500 3.015 2.758 3.319 . 0 0 "[ . 1]" 1
97 1 22 TYR H 1 23 ILE H 3.200 . 4.500 2.333 1.867 3.567 0.033 1 0 "[ . 1]" 1
98 1 22 TYR H 1 23 ILE HA 3.900 . 5.800 4.531 4.209 4.992 . 0 0 "[ . 1]" 1
99 1 22 TYR H 1 23 ILE QG 3.800 . 5.600 3.079 1.968 4.386 0.032 6 0 "[ . 1]" 1
100 1 22 TYR H 1 28 LYS HB2 3.000 . 4.200 4.335 4.007 4.855 0.655 6 1 "[ .+ 1]" 1
101 1 22 TYR HA 1 22 TYR QB 2.300 . 3.000 2.366 2.083 2.514 . 0 0 "[ . 1]" 1
102 1 22 TYR HA 1 23 ILE H 2.500 . 3.300 3.317 2.084 3.498 0.198 9 0 "[ . 1]" 1
103 1 22 TYR HA 1 24 GLU HB2 3.100 . 6.000 5.415 4.266 6.119 0.119 7 0 "[ . 1]" 1
104 1 22 TYR HA 1 24 GLU QG 3.200 . 4.500 3.553 2.882 4.201 . 0 0 "[ . 1]" 1
105 1 22 TYR HA 1 30 ALA H 3.300 . 4.700 4.019 3.173 4.867 0.167 2 0 "[ . 1]" 1
106 1 22 TYR QB 1 23 ILE H 3.100 . 4.300 2.760 2.060 3.498 . 0 0 "[ . 1]" 1
107 1 22 TYR QB 1 28 LYS H 4.200 . 6.000 4.269 3.743 4.902 . 0 0 "[ . 1]" 1
108 1 22 TYR QB 1 29 TYR H 2.900 . 4.000 3.092 2.460 3.921 . 0 0 "[ . 1]" 1
109 1 22 TYR QB 1 29 TYR HA 2.900 . 3.900 2.338 1.285 2.887 0.615 5 1 "[ + 1]" 1
110 1 23 ILE H 1 23 ILE QG 2.200 . 2.800 2.107 1.684 2.713 . 0 0 "[ . 1]" 1
111 1 23 ILE HA 1 24 GLU H 2.500 . 3.300 2.498 2.081 3.398 0.098 8 0 "[ . 1]" 1
112 1 23 ILE HB 1 28 LYS H 6.000 . 6.000 4.694 3.003 6.118 0.118 9 0 "[ . 1]" 1
113 1 24 GLU H 1 24 GLU HA 3.000 . 4.100 2.791 2.240 2.951 . 0 0 "[ . 1]" 1
114 1 24 GLU H 1 24 GLU HB2 2.600 . 3.500 2.542 2.238 3.302 . 0 0 "[ . 1]" 1
115 1 24 GLU H 1 24 GLU QG 2.400 . 3.100 2.722 2.345 3.004 . 0 0 "[ . 1]" 1
116 1 24 GLU H 1 25 ALA H 3.300 . 4.600 2.514 2.013 3.513 . 0 0 "[ . 1]" 1
117 1 24 GLU H 1 26 LEU H 3.800 . 5.600 2.954 2.364 3.540 . 0 0 "[ . 1]" 1
118 1 24 GLU H 1 27 ASP H 3.700 . 5.400 3.446 2.671 4.430 . 0 0 "[ . 1]" 1
119 1 24 GLU H 1 28 LYS H 3.000 . 4.100 3.000 2.192 4.309 0.209 1 0 "[ . 1]" 1
120 1 24 GLU HA 1 24 GLU HB2 3.000 . 4.100 2.994 2.951 3.022 . 0 0 "[ . 1]" 1
121 1 24 GLU HA 1 24 GLU QG 3.100 . 4.300 2.450 2.253 2.701 . 0 0 "[ . 1]" 1
122 1 24 GLU HA 1 25 ALA H 3.600 . 5.200 3.133 2.756 3.566 . 0 0 "[ . 1]" 1
123 1 24 GLU HA 1 26 LEU H 3.400 . 4.800 3.865 3.150 4.113 . 0 0 "[ . 1]" 1
124 1 24 GLU HA 1 27 ASP H 4.100 . 6.000 4.815 2.747 5.543 . 0 0 "[ . 1]" 1
125 1 24 GLU HA 1 28 LYS H 3.000 . 6.000 4.943 2.141 5.988 . 0 0 "[ . 1]" 1
126 1 24 GLU HB2 1 25 ALA H 6.000 . 6.000 3.595 2.691 4.032 . 0 0 "[ . 1]" 1
127 1 24 GLU HB2 1 26 LEU H 3.100 . 4.300 3.056 2.141 4.475 0.175 10 0 "[ . 1]" 1
128 1 24 GLU HB2 1 28 LYS H 3.900 . 5.800 4.175 3.051 5.034 . 0 0 "[ . 1]" 1
129 1 24 GLU QG 1 25 ALA H 3.700 . 5.400 4.389 4.125 4.561 . 0 0 "[ . 1]" 1
130 1 24 GLU QG 1 26 LEU H 3.000 . 6.000 4.494 4.062 5.009 . 0 0 "[ . 1]" 1
131 1 24 GLU QG 1 27 ASP H 3.800 . 6.000 5.188 4.518 5.714 . 0 0 "[ . 1]" 1
132 1 24 GLU QG 1 28 LYS H 3.800 . 5.600 4.378 3.444 5.258 . 0 0 "[ . 1]" 1
133 1 25 ALA H 1 25 ALA HA 2.500 . 3.300 2.390 2.262 2.893 . 0 0 "[ . 1]" 1
134 1 25 ALA H 1 26 LEU H 3.000 . 4.100 2.455 2.190 2.888 . 0 0 "[ . 1]" 1
135 1 25 ALA H 1 26 LEU HA 4.700 . 6.000 5.078 4.861 5.322 . 0 0 "[ . 1]" 1
136 1 25 ALA H 1 27 ASP H 4.100 . 6.000 3.167 2.982 3.465 . 0 0 "[ . 1]" 1
137 1 26 LEU H 1 26 LEU HA 3.000 . 4.100 2.914 2.883 2.931 . 0 0 "[ . 1]" 1
138 1 26 LEU H 1 26 LEU HB2 2.900 . 4.000 2.542 2.346 2.621 . 0 0 "[ . 1]" 1
139 1 26 LEU H 1 27 ASP H 2.400 . 3.100 1.898 1.773 1.970 . 0 0 "[ . 1]" 1
140 1 26 LEU H 1 27 ASP HB3 4.300 . 6.000 5.309 4.872 5.905 . 0 0 "[ . 1]" 1
141 1 26 LEU H 1 28 LYS H 3.900 . 5.800 3.428 3.041 3.984 . 0 0 "[ . 1]" 1
142 1 26 LEU H 1 28 LYS QG 2.600 . 3.500 3.431 2.939 3.604 0.104 1 0 "[ . 1]" 1
143 1 26 LEU HA 1 26 LEU HG 2.600 . 3.400 3.108 2.540 3.272 . 0 0 "[ . 1]" 1
144 1 26 LEU HA 1 27 ASP H 3.000 . 4.200 3.173 3.052 3.303 . 0 0 "[ . 1]" 1
145 1 26 LEU HA 1 28 LYS H 3.600 . 5.200 5.022 4.484 5.441 0.241 5 0 "[ . 1]" 1
146 1 26 LEU HA 1 28 LYS QG 3.700 . 5.400 4.237 3.887 4.659 . 0 0 "[ . 1]" 1
147 1 26 LEU HB2 1 27 ASP H 3.100 . 4.300 3.452 3.026 3.824 . 0 0 "[ . 1]" 1
148 1 26 LEU HB2 1 28 LYS QG 2.000 . 2.500 2.125 1.728 2.892 0.392 8 0 "[ . 1]" 1
149 1 27 ASP H 1 27 ASP HA 2.300 . 3.000 2.259 2.220 2.277 . 0 0 "[ . 1]" 1
150 1 27 ASP H 1 27 ASP HB3 3.200 . 4.500 3.684 2.935 4.054 . 0 0 "[ . 1]" 1
151 1 27 ASP H 1 28 LYS H 2.900 . 4.000 2.538 2.353 2.664 . 0 0 "[ . 1]" 1
152 1 27 ASP H 1 28 LYS HA 4.200 . 6.000 5.013 4.801 5.295 . 0 0 "[ . 1]" 1
153 1 27 ASP H 1 28 LYS QG 2.900 . 4.000 3.490 3.079 3.808 . 0 0 "[ . 1]" 1
154 1 27 ASP HA 1 27 ASP HB3 2.700 . 3.600 2.927 2.425 3.027 . 0 0 "[ . 1]" 1
155 1 27 ASP HA 1 28 LYS H 2.900 . 4.000 2.552 2.306 2.771 . 0 0 "[ . 1]" 1
156 1 27 ASP HB3 1 28 LYS H 3.700 . 5.400 4.305 4.139 4.465 . 0 0 "[ . 1]" 1
157 1 28 LYS H 1 28 LYS HB2 2.700 . 3.600 2.554 2.281 2.684 . 0 0 "[ . 1]" 1
158 1 28 LYS H 1 28 LYS QG 2.400 . 3.100 2.451 2.161 2.887 . 0 0 "[ . 1]" 1
159 1 28 LYS H 1 29 TYR H 3.600 . 5.200 4.503 4.438 4.568 . 0 0 "[ . 1]" 1
160 1 28 LYS H 1 29 TYR HA 3.800 . 5.600 5.208 5.111 5.313 . 0 0 "[ . 1]" 1
161 1 28 LYS HA 1 28 LYS HB2 3.100 . 4.300 2.873 2.549 2.974 . 0 0 "[ . 1]" 1
162 1 28 LYS HA 1 28 LYS QG 3.100 . 4.300 2.893 2.337 3.119 . 0 0 "[ . 1]" 1
163 1 28 LYS HA 1 29 TYR H 2.700 . 3.600 2.392 2.216 2.607 . 0 0 "[ . 1]" 1
164 1 28 LYS HB2 1 28 LYS QG 2.300 . 3.000 2.187 2.149 2.357 . 0 0 "[ . 1]" 1
165 1 28 LYS HB2 1 29 TYR H 4.200 . 6.000 3.530 3.163 4.108 . 0 0 "[ . 1]" 1
166 1 28 LYS HD3 1 28 LYS QG 2.300 . 3.000 2.257 2.168 2.437 . 0 0 "[ . 1]" 1
167 1 28 LYS QG 1 29 TYR H 3.500 . 5.100 4.298 3.551 4.625 . 0 0 "[ . 1]" 1
168 1 29 TYR H 1 29 TYR QB 2.200 . 6.000 3.060 2.665 3.411 . 0 0 "[ . 1]" 1
169 1 29 TYR H 1 30 ALA H 3.600 . 5.200 3.716 3.487 4.008 . 0 0 "[ . 1]" 1
170 1 29 TYR HA 1 29 TYR QB 2.400 . 3.100 2.298 2.174 2.534 . 0 0 "[ . 1]" 1
171 1 29 TYR HA 1 30 ALA H 2.000 . 2.500 2.167 2.093 2.230 . 0 0 "[ . 1]" 1
172 1 29 TYR QB 1 41 ARG QB 2.300 . 6.000 5.352 4.895 5.656 . 0 0 "[ . 1]" 1
173 1 30 ALA H 1 30 ALA HA 2.400 . 3.100 2.918 2.861 2.949 . 0 0 "[ . 1]" 1
174 1 30 ALA H 1 31 CYS H 4.100 . 6.000 4.341 4.161 4.449 . 0 0 "[ . 1]" 1
175 1 30 ALA HA 1 31 CYS H 2.500 . 3.300 2.236 2.145 2.428 . 0 0 "[ . 1]" 1
176 1 31 CYS H 1 31 CYS HA 2.900 . 4.000 2.916 2.877 2.937 . 0 0 "[ . 1]" 1
177 1 31 CYS H 1 31 CYS HB3 3.300 . 4.600 2.872 2.507 3.729 . 0 0 "[ . 1]" 1
178 1 31 CYS H 1 32 ASN H 4.100 . 6.000 4.271 4.096 4.444 . 0 0 "[ . 1]" 1
179 1 31 CYS H 1 38 ILE HG12 2.900 . 6.000 5.650 5.209 6.028 0.028 2 0 "[ . 1]" 1
180 1 31 CYS HA 1 32 ASN H 2.400 . 3.100 2.152 2.032 2.253 . 0 0 "[ . 1]" 1
181 1 32 ASN H 1 32 ASN HA 3.000 . 4.100 2.930 2.919 2.946 . 0 0 "[ . 1]" 1
182 1 32 ASN H 1 32 ASN HB3 3.100 . 4.300 2.675 2.402 3.132 . 0 0 "[ . 1]" 1
183 1 32 ASN H 1 33 CYS H 3.900 . 5.800 4.006 3.916 4.121 . 0 0 "[ . 1]" 1
184 1 32 ASN H 1 33 CYS QB 3.400 . 6.000 5.299 4.802 5.701 . 0 0 "[ . 1]" 1
185 1 32 ASN HA 1 32 ASN HB3 2.800 . 3.800 2.961 2.437 3.032 . 0 0 "[ . 1]" 1
186 1 32 ASN HA 1 33 CYS H 2.300 . 3.000 2.109 2.072 2.177 . 0 0 "[ . 1]" 1
187 1 32 ASN HB3 1 33 CYS H 4.200 . 6.000 4.359 4.277 4.492 . 0 0 "[ . 1]" 1
188 1 33 CYS H 1 33 CYS QB 2.900 . 3.900 2.213 2.089 2.336 . 0 0 "[ . 1]" 1
189 1 33 CYS H 1 34 VAL H 3.600 . 5.200 3.251 2.904 3.841 . 0 0 "[ . 1]" 1
190 1 33 CYS H 1 38 ILE HG12 3.100 . 4.300 3.415 2.190 4.286 . 0 0 "[ . 1]" 1
191 1 33 CYS H 1 48 LYS QE 2.800 . 6.000 3.393 2.209 4.134 . 0 0 "[ . 1]" 1
192 1 33 CYS HA 1 33 CYS QB 3.000 . 4.100 2.402 2.319 2.451 . 0 0 "[ . 1]" 1
193 1 33 CYS HA 1 34 VAL H 3.200 . 4.500 3.492 3.266 3.572 . 0 0 "[ . 1]" 1
194 1 33 CYS QB 1 34 VAL H 3.500 . 5.000 1.948 1.861 2.029 0.139 8 0 "[ . 1]" 1
195 1 33 CYS QB 1 37 TYR H 3.300 . 4.700 4.307 4.046 4.536 . 0 0 "[ . 1]" 1
196 1 34 VAL H 1 34 VAL HA 3.000 . 4.100 2.922 2.890 2.946 . 0 0 "[ . 1]" 1
197 1 34 VAL H 1 34 VAL HB 3.000 . 4.200 3.132 3.006 3.178 . 0 0 "[ . 1]" 1
198 1 34 VAL H 1 35 VAL H 1.900 . 6.000 4.368 4.302 4.460 . 0 0 "[ . 1]" 1
199 1 34 VAL HA 1 34 VAL HB 2.700 . 3.600 2.526 2.488 2.603 . 0 0 "[ . 1]" 1
200 1 34 VAL HA 1 35 VAL H 2.400 . 3.100 2.321 2.246 2.400 . 0 0 "[ . 1]" 1
201 1 34 VAL HA 1 35 VAL HA 3.800 . 5.600 4.307 4.255 4.354 . 0 0 "[ . 1]" 1
202 1 34 VAL HA 1 35 VAL HB 3.900 . 5.800 5.607 4.818 5.871 0.071 1 0 "[ . 1]" 1
203 1 34 VAL HB 1 35 VAL H 3.900 . 5.800 4.067 3.977 4.145 . 0 0 "[ . 1]" 1
204 1 34 VAL HB 1 37 TYR H 3.400 . 6.000 5.022 4.785 5.322 . 0 0 "[ . 1]" 1
205 1 35 VAL H 1 35 VAL HA 2.800 . 3.700 2.826 2.803 2.852 . 0 0 "[ . 1]" 1
206 1 35 VAL H 1 35 VAL HB 3.100 . 4.300 3.468 2.787 3.669 . 0 0 "[ . 1]" 1
207 1 35 VAL HA 1 35 VAL HB 2.700 . 3.600 2.414 2.325 2.477 . 0 0 "[ . 1]" 1
208 1 35 VAL HA 1 36 GLY H 2.600 . 3.500 2.350 2.105 2.876 . 0 0 "[ . 1]" 1
209 1 35 VAL HA 1 37 TYR H 4.200 . 6.000 3.652 3.505 3.862 . 0 0 "[ . 1]" 1
210 1 35 VAL HB 1 36 GLY H 3.800 . 5.600 4.209 3.889 4.408 . 0 0 "[ . 1]" 1
211 1 35 VAL HB 1 37 TYR H 3.800 . 5.600 5.672 5.623 5.755 0.155 4 0 "[ . 1]" 1
212 1 35 VAL HB 1 48 LYS H 3.300 . 4.600 4.735 4.397 4.819 0.219 7 0 "[ . 1]" 1
213 1 35 VAL HB 1 48 LYS HA 3.100 . 6.000 5.942 5.561 6.090 0.090 2 0 "[ . 1]" 1
214 1 35 VAL HB 1 49 TRP H 2.200 . 2.800 2.676 2.364 2.849 0.049 1 0 "[ . 1]" 1
215 1 35 VAL HB 1 50 TRP H 2.800 . 3.700 3.606 3.332 3.674 . 0 0 "[ . 1]" 1
216 1 36 GLY HA2 1 37 TYR H 3.300 . 4.700 3.375 3.185 3.477 . 0 0 "[ . 1]" 1
217 1 37 TYR H 1 38 ILE H 3.200 . 4.500 3.776 3.505 3.957 . 0 0 "[ . 1]" 1
218 1 37 TYR H 1 45 ARG HA 4.000 . 6.000 5.993 5.527 6.211 0.211 10 0 "[ . 1]" 1
219 1 37 TYR HA 1 38 ILE H 2.600 . 3.400 2.243 2.191 2.287 . 0 0 "[ . 1]" 1
220 1 37 TYR HA 1 45 ARG HA 3.400 . 4.800 4.618 3.939 4.988 0.188 10 0 "[ . 1]" 1
221 1 37 TYR HA 1 46 ASP H 3.200 . 6.000 5.716 5.298 6.020 0.020 4 0 "[ . 1]" 1
222 1 37 TYR HB3 1 38 ILE H 3.900 . 5.800 3.872 3.726 3.940 . 0 0 "[ . 1]" 1
223 1 37 TYR HB3 1 42 CYS H 4.600 . 6.000 5.688 5.240 6.040 0.040 9 0 "[ . 1]" 1
224 1 38 ILE H 1 38 ILE HA 3.000 . 4.100 2.896 2.883 2.911 . 0 0 "[ . 1]" 1
225 1 38 ILE H 1 38 ILE HB 2.900 . 3.900 3.020 2.823 3.083 . 0 0 "[ . 1]" 1
226 1 38 ILE H 1 38 ILE HG12 3.600 . 5.200 4.601 4.466 4.774 . 0 0 "[ . 1]" 1
227 1 38 ILE H 1 39 GLY H 3.900 . 5.800 4.085 3.953 4.234 . 0 0 "[ . 1]" 1
228 1 38 ILE H 1 42 CYS HA 4.500 . 6.000 3.830 3.504 4.323 . 0 0 "[ . 1]" 1
229 1 38 ILE H 1 44 TYR H 2.400 . 3.100 2.010 1.851 2.266 . 0 0 "[ . 1]" 1
230 1 38 ILE H 1 44 TYR HB2 2.300 . 6.000 4.069 3.655 4.974 . 0 0 "[ . 1]" 1
231 1 38 ILE H 1 45 ARG HA 3.500 . 5.000 4.779 4.468 5.004 0.004 9 0 "[ . 1]" 1
232 1 38 ILE H 1 48 LYS QE 3.200 . 4.500 4.032 3.685 4.482 . 0 0 "[ . 1]" 1
233 1 38 ILE HA 1 38 ILE HB 2.500 . 3.300 2.677 2.538 2.777 . 0 0 "[ . 1]" 1
234 1 38 ILE HA 1 39 GLY H 2.300 . 3.000 2.126 2.072 2.204 . 0 0 "[ . 1]" 1
235 1 38 ILE HA 1 42 CYS HA 1.600 . 2.200 1.316 1.193 1.556 0.107 3 0 "[ . 1]" 1
236 1 38 ILE HB 1 38 ILE HG12 2.600 . 3.400 2.614 2.423 3.014 . 0 0 "[ . 1]" 1
237 1 38 ILE HB 1 39 GLY H 3.600 . 5.200 4.450 4.333 4.526 . 0 0 "[ . 1]" 1
238 1 38 ILE HG12 1 39 GLY H 3.300 . 4.700 3.422 2.429 3.867 . 0 0 "[ . 1]" 1
239 1 38 ILE HG12 1 42 CYS H 3.600 . 5.300 4.132 3.401 4.722 . 0 0 "[ . 1]" 1
240 1 38 ILE HG12 1 43 GLN H 3.800 . 5.600 4.567 3.876 4.889 . 0 0 "[ . 1]" 1
241 1 38 ILE HG12 1 44 TYR H 4.200 . 6.000 5.317 4.805 5.518 . 0 0 "[ . 1]" 1
242 1 39 GLY H 1 40 GLU H 3.400 . 4.900 3.647 3.595 3.759 . 0 0 "[ . 1]" 1
243 1 39 GLY H 1 41 ARG H 3.900 . 5.900 2.875 2.635 3.069 . 0 0 "[ . 1]" 1
244 1 39 GLY H 1 42 CYS H 2.500 . 3.300 1.984 1.748 2.133 . 0 0 "[ . 1]" 1
245 1 39 GLY H 1 42 CYS HA 2.700 . 3.600 2.140 1.852 2.428 . 0 0 "[ . 1]" 1
246 1 39 GLY H 1 42 CYS HB3 4.800 . 6.000 4.303 3.948 4.770 . 0 0 "[ . 1]" 1
247 1 39 GLY H 1 43 GLN H 2.800 . 3.800 2.126 1.850 2.344 . 0 0 "[ . 1]" 1
248 1 39 GLY H 1 44 TYR H 2.900 . 3.900 3.345 2.939 3.566 . 0 0 "[ . 1]" 1
249 1 39 GLY H 1 44 TYR HB2 4.000 . 6.000 4.312 3.898 4.594 . 0 0 "[ . 1]" 1
250 1 39 GLY HA2 1 40 GLU H 3.700 . 5.400 2.144 2.097 2.199 . 0 0 "[ . 1]" 1
251 1 39 GLY HA2 1 42 CYS H 4.300 . 6.000 4.305 4.120 4.510 . 0 0 "[ . 1]" 1
252 1 39 GLY HA2 1 42 CYS HA 3.300 . 6.000 4.894 4.580 5.199 . 0 0 "[ . 1]" 1
253 1 39 GLY HA2 1 43 GLN H 4.500 . 6.000 3.995 3.723 4.294 . 0 0 "[ . 1]" 1
254 1 39 GLY HA2 1 44 TYR H 2.000 . 6.000 4.182 3.869 4.500 . 0 0 "[ . 1]" 1
255 1 40 GLU H 1 40 GLU HB3 2.900 . 4.000 3.611 3.551 3.660 . 0 0 "[ . 1]" 1
256 1 40 GLU H 1 40 GLU QG 3.900 . 5.800 4.312 4.180 4.535 . 0 0 "[ . 1]" 1
257 1 40 GLU H 1 41 ARG QB 3.000 . 6.000 5.689 5.642 5.746 . 0 0 "[ . 1]" 1
258 1 40 GLU H 1 42 CYS HA 4.100 . 6.000 5.668 5.271 6.029 0.029 9 0 "[ . 1]" 1
259 1 40 GLU HA 1 40 GLU HB3 2.600 . 3.400 3.023 3.015 3.031 . 0 0 "[ . 1]" 1
260 1 40 GLU HA 1 40 GLU QG 3.800 . 5.600 2.646 2.409 3.057 . 0 0 "[ . 1]" 1
261 1 40 GLU HA 1 41 ARG H 3.400 . 4.900 3.482 3.453 3.523 . 0 0 "[ . 1]" 1
262 1 40 GLU HA 1 41 ARG QB 2.500 . 6.000 4.864 4.699 5.009 . 0 0 "[ . 1]" 1
263 1 40 GLU HA 1 42 CYS H 3.400 . 4.900 5.066 4.748 5.290 0.390 2 0 "[ . 1]" 1
264 1 40 GLU HB3 1 40 GLU QG 2.500 . 3.300 2.306 2.163 2.393 . 0 0 "[ . 1]" 1
265 1 40 GLU QG 1 41 ARG H 3.100 . 4.300 3.391 3.149 3.622 . 0 0 "[ . 1]" 1
266 1 40 GLU QG 1 41 ARG QB 2.500 . 3.300 3.151 2.834 3.237 . 0 0 "[ . 1]" 1
267 1 40 GLU QG 1 42 CYS H 2.500 . 6.000 5.026 4.586 5.336 . 0 0 "[ . 1]" 1
268 1 41 ARG H 1 41 ARG QB 3.000 . 4.200 3.166 2.841 3.277 . 0 0 "[ . 1]" 1
269 1 41 ARG H 1 41 ARG HD2 3.700 . 5.400 2.853 1.992 3.849 0.008 7 0 "[ . 1]" 1
270 1 41 ARG H 1 42 CYS H 2.900 . 3.900 1.996 1.775 2.392 0.125 8 0 "[ . 1]" 1
271 1 41 ARG H 1 42 CYS HA 4.100 . 6.000 4.209 3.996 4.362 . 0 0 "[ . 1]" 1
272 1 41 ARG H 1 43 GLN H 4.400 . 6.000 4.403 4.053 4.665 . 0 0 "[ . 1]" 1
273 1 41 ARG HA 1 41 ARG QB 3.300 . 4.600 2.156 2.107 2.187 . 0 0 "[ . 1]" 1
274 1 41 ARG HA 1 42 CYS H 3.400 . 4.800 3.249 2.598 3.559 . 0 0 "[ . 1]" 1
275 1 41 ARG HA 1 43 GLN H 3.200 . 6.000 6.097 5.862 6.243 0.243 2 0 "[ . 1]" 1
276 1 41 ARG QB 1 41 ARG HG3 2.400 . 3.100 2.371 2.143 2.516 . 0 0 "[ . 1]" 1
277 1 41 ARG QB 1 42 CYS H 3.200 . 4.500 3.598 3.238 3.974 . 0 0 "[ . 1]" 1
278 1 41 ARG HD2 1 42 CYS H 3.000 . 4.100 3.004 1.942 4.151 0.051 6 0 "[ . 1]" 1
279 1 41 ARG HG3 1 42 CYS HA 2.600 . 6.000 5.664 4.955 6.068 0.068 1 0 "[ . 1]" 1
280 1 42 CYS H 1 42 CYS HA 2.800 . 3.700 2.544 2.205 2.759 . 0 0 "[ . 1]" 1
281 1 42 CYS H 1 42 CYS HB3 4.100 . 6.000 3.334 3.046 3.723 . 0 0 "[ . 1]" 1
282 1 42 CYS H 1 43 GLN H 3.600 . 5.300 3.192 2.659 3.483 . 0 0 "[ . 1]" 1
283 1 42 CYS H 1 43 GLN HB3 4.400 . 6.000 4.742 3.966 6.030 0.030 9 0 "[ . 1]" 1
284 1 42 CYS H 1 44 TYR H 5.000 . 6.000 4.812 4.367 5.129 . 0 0 "[ . 1]" 1
285 1 42 CYS H 1 44 TYR HB2 4.100 . 6.000 5.849 5.524 6.025 0.025 3 0 "[ . 1]" 1
286 1 42 CYS HA 1 42 CYS HB3 2.200 . 2.800 2.731 2.339 3.032 0.232 2 0 "[ . 1]" 1
287 1 42 CYS HA 1 43 GLN H 2.700 . 3.600 2.325 2.124 2.627 . 0 0 "[ . 1]" 1
288 1 42 CYS HA 1 44 TYR H 3.000 . 4.100 3.664 3.416 4.021 . 0 0 "[ . 1]" 1
289 1 43 GLN H 1 43 GLN HA 3.000 . 4.200 2.785 2.557 2.903 . 0 0 "[ . 1]" 1
290 1 43 GLN H 1 43 GLN HB3 3.300 . 4.700 3.613 3.458 4.157 . 0 0 "[ . 1]" 1
291 1 43 GLN H 1 44 TYR H 2.500 . 3.300 1.745 1.669 1.977 0.031 3 0 "[ . 1]" 1
292 1 43 GLN H 1 44 TYR HB2 3.800 . 5.600 3.743 3.614 3.856 . 0 0 "[ . 1]" 1
293 1 44 TYR H 1 48 LYS QE 4.000 . 6.000 5.549 5.186 5.696 . 0 0 "[ . 1]" 1
294 1 44 TYR HA 1 45 ARG H 1.900 . 2.300 2.194 2.104 2.384 0.084 10 0 "[ . 1]" 1
295 1 45 ARG H 1 45 ARG HA 1.900 . 2.300 2.285 2.249 2.387 0.087 10 0 "[ . 1]" 1
296 1 45 ARG H 1 45 ARG HG3 4.000 . 6.000 3.004 1.825 4.077 0.175 10 0 "[ . 1]" 1
297 1 45 ARG HA 1 45 ARG HB3 2.600 . 3.400 2.485 2.371 2.598 . 0 0 "[ . 1]" 1
298 1 45 ARG HA 1 45 ARG HG3 3.300 . 4.700 2.485 2.341 2.639 . 0 0 "[ . 1]" 1
299 1 45 ARG HA 1 46 ASP H 2.500 . 3.300 2.466 2.070 2.844 . 0 0 "[ . 1]" 1
300 1 45 ARG HD3 1 45 ARG HG3 2.400 . 3.100 2.724 2.453 3.018 . 0 0 "[ . 1]" 1
301 1 46 ASP H 1 51 GLU HG3 2.200 . 2.800 2.184 1.903 2.528 . 0 0 "[ . 1]" 1
302 1 46 ASP HA 1 47 LEU H 2.600 . 3.400 2.695 2.403 2.867 . 0 0 "[ . 1]" 1
303 1 46 ASP HA 1 48 LYS H 3.400 . 4.900 3.349 2.995 3.852 . 0 0 "[ . 1]" 1
304 1 47 LEU H 1 47 LEU HB2 2.400 . 3.100 2.789 2.541 3.577 0.477 2 0 "[ . 1]" 1
305 1 47 LEU H 1 47 LEU HB2 2.600 . 3.400 2.152 1.880 3.183 . 0 0 "[ . 1]" 1
306 1 47 LEU H 1 47 LEU HG 2.600 . 3.400 2.322 1.923 3.598 0.198 9 0 "[ . 1]" 1
307 1 47 LEU HA 1 52 LEU HB2 2.300 . 6.000 3.557 3.447 3.830 . 0 0 "[ . 1]" 1
308 1 47 LEU HB2 1 48 LYS H 4.300 . 6.000 3.127 2.449 4.329 . 0 0 "[ . 1]" 1
309 1 48 LYS H 1 48 LYS HA 2.800 . 3.800 2.843 2.771 2.911 . 0 0 "[ . 1]" 1
310 1 48 LYS H 1 48 LYS QG 2.400 . 3.100 1.880 1.572 2.240 0.128 10 0 "[ . 1]" 1
311 1 48 LYS H 1 49 TRP H 3.300 . 4.700 2.755 2.445 2.982 . 0 0 "[ . 1]" 1
312 1 48 LYS H 1 49 TRP HB3 5.000 . 6.000 5.407 4.863 6.548 0.548 10 1 "[ . +]" 1
313 1 48 LYS H 1 51 GLU HB2 3.500 . 5.000 4.371 4.108 4.616 . 0 0 "[ . 1]" 1
314 1 48 LYS H 1 51 GLU HG3 3.800 . 5.600 5.727 5.207 5.930 0.330 4 0 "[ . 1]" 1
315 1 48 LYS HA 1 48 LYS HD3 3.300 . 4.700 4.491 3.761 5.109 0.409 1 0 "[ . 1]" 1
316 1 48 LYS HA 1 48 LYS QG 3.600 . 5.300 3.321 3.046 3.454 . 0 0 "[ . 1]" 1
317 1 48 LYS HA 1 53 ARG H 2.800 . 6.000 4.318 3.994 4.809 . 0 0 "[ . 1]" 1
318 1 48 LYS QG 1 49 TRP H 1.800 . 2.200 1.902 1.692 2.241 0.041 9 0 "[ . 1]" 1
319 1 48 LYS QG 1 51 GLU H 2.800 . 6.000 4.969 4.806 5.282 . 0 0 "[ . 1]" 1
320 1 48 LYS QG 1 53 ARG H 2.200 . 6.000 5.613 5.422 5.915 . 0 0 "[ . 1]" 1
321 1 49 TRP H 1 49 TRP HA 2.500 . 3.300 2.919 2.911 2.931 . 0 0 "[ . 1]" 1
322 1 49 TRP H 1 49 TRP HB3 2.300 . 3.000 2.748 2.446 3.675 0.675 7 2 "[ . + -]" 1
323 1 49 TRP HA 1 49 TRP HB3 2.400 . 3.100 2.918 2.440 3.024 . 0 0 "[ . 1]" 1
324 1 49 TRP HB3 1 50 TRP H 3.200 . 4.500 2.883 2.445 3.915 . 0 0 "[ . 1]" 1
325 1 49 TRP HB3 1 50 TRP HA 3.200 . 4.500 4.235 3.983 4.411 . 0 0 "[ . 1]" 1
326 1 49 TRP HB3 1 51 GLU H 2.500 . 6.000 5.215 4.768 6.219 0.219 7 0 "[ . 1]" 1
327 1 50 TRP H 1 50 TRP HA 3.000 . 4.100 2.925 2.915 2.931 . 0 0 "[ . 1]" 1
328 1 50 TRP HA 1 50 TRP HB3 2.500 . 3.300 2.956 2.483 3.019 . 0 0 "[ . 1]" 1
329 1 50 TRP HA 1 51 GLU H 3.200 . 4.500 3.566 3.550 3.584 . 0 0 "[ . 1]" 1
330 1 51 GLU H 1 51 GLU HB2 2.400 . 3.100 2.329 2.269 2.375 . 0 0 "[ . 1]" 1
331 1 51 GLU H 1 51 GLU HG3 2.700 . 3.600 3.623 2.668 3.979 0.379 7 0 "[ . 1]" 1
332 1 51 GLU HA 1 51 GLU HB2 2.200 . 6.000 3.008 2.998 3.020 . 0 0 "[ . 1]" 1
333 1 51 GLU HA 1 51 GLU HG3 3.000 . 4.100 3.602 3.225 3.712 . 0 0 "[ . 1]" 1
334 1 51 GLU HB2 1 52 LEU H 2.600 . 3.400 2.482 2.272 2.682 . 0 0 "[ . 1]" 1
335 1 51 GLU HG3 1 52 LEU H 4.000 . 6.000 4.728 4.355 5.013 . 0 0 "[ . 1]" 1
336 1 52 LEU H 1 52 LEU HB2 2.400 . 3.100 2.589 2.553 2.641 . 0 0 "[ . 1]" 1
337 1 52 LEU HA 1 52 LEU HB2 2.600 . 3.400 3.004 2.999 3.010 . 0 0 "[ . 1]" 1
338 1 52 LEU HA 1 53 ARG H 2.600 . 3.400 3.481 3.456 3.516 0.116 3 0 "[ . 1]" 1
339 1 52 LEU HB2 1 53 ARG H 2.300 . 3.000 2.588 2.374 2.705 . 0 0 "[ . 1]" 1
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