NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
532337 |
2lpd   |
18255 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lpd
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 947
_Distance_constraint_stats_list.Viol_count 1001
_Distance_constraint_stats_list.Viol_total 183.158
_Distance_constraint_stats_list.Viol_max 0.143
_Distance_constraint_stats_list.Viol_rms 0.0030
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0091
_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 12 LEU 0.096 0.023 20 0 "[ . 1 . 2]"
1 13 GLU 0.177 0.045 3 0 "[ . 1 . 2]"
1 14 ALA 0.059 0.016 2 0 "[ . 1 . 2]"
1 15 GLN 0.107 0.019 17 0 "[ . 1 . 2]"
1 16 THR 0.032 0.019 17 0 "[ . 1 . 2]"
1 17 GLN 0.042 0.014 2 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 SER 0.010 0.005 20 0 "[ . 1 . 2]"
1 22 MET 0.218 0.046 10 0 "[ . 1 . 2]"
1 23 ASP 0.397 0.053 9 0 "[ . 1 . 2]"
1 24 ASP 0.308 0.053 9 0 "[ . 1 . 2]"
1 25 GLU 0.072 0.023 18 0 "[ . 1 . 2]"
1 26 LEU 0.453 0.030 7 0 "[ . 1 . 2]"
1 27 TYR 0.174 0.012 3 0 "[ . 1 . 2]"
1 28 PHE 1.007 0.035 18 0 "[ . 1 . 2]"
1 29 VAL 0.713 0.024 7 0 "[ . 1 . 2]"
1 30 VAL 0.305 0.014 16 0 "[ . 1 . 2]"
1 31 ARG 0.042 0.008 11 0 "[ . 1 . 2]"
1 32 ASN 0.066 0.012 10 0 "[ . 1 . 2]"
1 33 ASN 0.023 0.008 12 0 "[ . 1 . 2]"
1 34 GLU 0.043 0.012 10 0 "[ . 1 . 2]"
1 35 GLY 0.014 0.008 11 0 "[ . 1 . 2]"
1 36 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 TYR 0.523 0.030 3 0 "[ . 1 . 2]"
1 38 SER 0.403 0.030 3 0 "[ . 1 . 2]"
1 39 VAL 0.422 0.021 17 0 "[ . 1 . 2]"
1 40 TRP 0.487 0.020 9 0 "[ . 1 . 2]"
1 41 MET 0.052 0.011 16 0 "[ . 1 . 2]"
1 42 ASP 0.026 0.011 16 0 "[ . 1 . 2]"
1 43 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ARG 0.149 0.020 9 0 "[ . 1 . 2]"
1 45 SER 0.317 0.029 9 0 "[ . 1 . 2]"
1 46 LEU 0.874 0.029 9 0 "[ . 1 . 2]"
1 47 PRO 0.219 0.016 9 0 "[ . 1 . 2]"
1 48 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 GLY 0.005 0.003 1 0 "[ . 1 . 2]"
1 50 TRP 0.167 0.022 19 0 "[ . 1 . 2]"
1 51 GLU 0.268 0.020 20 0 "[ . 1 . 2]"
1 52 THR 0.207 0.020 20 0 "[ . 1 . 2]"
1 53 VAL 0.616 0.034 18 0 "[ . 1 . 2]"
1 54 GLY 0.102 0.009 10 0 "[ . 1 . 2]"
1 55 GLU 0.303 0.045 3 0 "[ . 1 . 2]"
1 56 PRO 0.971 0.035 18 0 "[ . 1 . 2]"
1 57 ALA 0.417 0.030 7 0 "[ . 1 . 2]"
1 58 THR 0.089 0.009 3 0 "[ . 1 . 2]"
1 59 LYS 0.101 0.011 6 0 "[ . 1 . 2]"
1 60 GLN 0.112 0.010 1 0 "[ . 1 . 2]"
1 61 GLN 0.143 0.024 1 0 "[ . 1 . 2]"
1 62 CYS 0.165 0.024 7 0 "[ . 1 . 2]"
1 63 LEU 0.247 0.029 6 0 "[ . 1 . 2]"
1 64 GLN 0.086 0.011 12 0 "[ . 1 . 2]"
1 65 ARG 0.588 0.066 15 0 "[ . 1 . 2]"
1 66 ILE 0.241 0.013 8 0 "[ . 1 . 2]"
1 67 GLU 0.188 0.028 20 0 "[ . 1 . 2]"
1 68 GLN 0.077 0.015 15 0 "[ . 1 . 2]"
1 69 LEU 0.473 0.030 12 0 "[ . 1 . 2]"
1 70 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 THR 0.079 0.017 19 0 "[ . 1 . 2]"
1 72 ASP 0.713 0.040 2 0 "[ . 1 . 2]"
1 74 VAL 0.317 0.018 16 0 "[ . 1 . 2]"
1 75 PRO 0.207 0.026 5 0 "[ . 1 . 2]"
1 76 ALA 0.075 0.013 15 0 "[ . 1 . 2]"
1 77 SER 0.127 0.016 3 0 "[ . 1 . 2]"
1 78 VAL 0.061 0.018 10 0 "[ . 1 . 2]"
1 79 ARG 0.102 0.024 19 0 "[ . 1 . 2]"
1 80 GLU 0.028 0.008 13 0 "[ . 1 . 2]"
1 81 HIS 0.100 0.025 18 0 "[ . 1 . 2]"
1 82 LEU 0.149 0.030 5 0 "[ . 1 . 2]"
1 83 ASN 0.030 0.030 5 0 "[ . 1 . 2]"
1 88 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 90 ILE 0.110 0.029 8 0 "[ . 1 . 2]"
1 91 ASP 0.162 0.029 8 0 "[ . 1 . 2]"
1 92 TYR 0.062 0.024 9 0 "[ . 1 . 2]"
1 93 ALA 0.228 0.143 12 0 "[ . 1 . 2]"
1 94 VAL 0.807 0.143 12 0 "[ . 1 . 2]"
1 95 ARG 0.679 0.065 20 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 28 PHE HB3 1 52 THR HB 4.500 . 4.540 3.173 2.652 3.636 . 0 0 "[ . 1 . 2]" 1
2 1 28 PHE HB2 1 52 THR HB 5.500 . 5.550 4.167 3.218 4.648 . 0 0 "[ . 1 . 2]" 1
3 1 28 PHE H 1 52 THR MG 5.500 . 5.550 5.203 4.823 5.518 . 0 0 "[ . 1 . 2]" 1
4 1 52 THR H 1 52 THR MG 3.460 . 3.490 2.858 2.759 3.011 . 0 0 "[ . 1 . 2]" 1
5 1 30 VAL HA 1 52 THR MG 4.530 . 4.580 3.902 3.762 4.106 . 0 0 "[ . 1 . 2]" 1
6 1 28 PHE HB3 1 52 THR MG 3.710 . 3.750 3.022 2.510 3.412 . 0 0 "[ . 1 . 2]" 1
7 1 28 PHE HB2 1 52 THR MG 3.940 . 3.980 3.465 2.994 3.986 0.006 20 0 "[ . 1 . 2]" 1
8 1 30 VAL HB 1 52 THR MG 4.230 . 4.270 3.753 3.453 4.100 . 0 0 "[ . 1 . 2]" 1
9 1 30 VAL MG1 1 52 THR MG 3.010 . 3.040 1.899 1.796 2.027 0.004 8 0 "[ . 1 . 2]" 1
10 1 12 LEU HA 1 12 LEU MD2 4.510 . 4.560 2.716 1.923 3.890 . 0 0 "[ . 1 . 2]" 1
11 1 12 LEU HA 1 12 LEU MD1 4.510 . 4.560 3.101 1.921 4.142 . 0 0 "[ . 1 . 2]" 1
12 1 13 GLU HA 1 14 ALA H 3.320 . 3.350 2.534 2.158 3.314 . 0 0 "[ . 1 . 2]" 1
13 1 14 ALA HA 1 15 GLN HG2 5.500 . 5.550 5.005 3.835 5.566 0.016 2 0 "[ . 1 . 2]" 1
14 1 14 ALA HA 1 15 GLN HG3 5.500 . 5.550 4.379 3.380 5.557 0.007 12 0 "[ . 1 . 2]" 1
15 1 14 ALA H 1 14 ALA MB 3.260 . 3.290 2.496 2.229 2.994 . 0 0 "[ . 1 . 2]" 1
16 1 16 THR HA 1 16 THR MG 3.300 . 3.330 2.590 2.226 3.233 . 0 0 "[ . 1 . 2]" 1
17 1 23 ASP HB3 1 24 ASP H 4.540 . 4.590 3.300 1.923 4.500 . 0 0 "[ . 1 . 2]" 1
18 1 23 ASP HB2 1 24 ASP H 4.540 . 4.590 3.397 1.809 4.487 . 0 0 "[ . 1 . 2]" 1
19 1 24 ASP H 1 24 ASP HB2 3.460 . 3.490 2.786 2.242 3.519 0.029 16 0 "[ . 1 . 2]" 1
20 1 25 GLU HB2 1 27 TYR HD1 5.500 . 5.550 4.249 3.237 5.157 . 0 0 "[ . 1 . 2]" 1
21 1 25 GLU HB3 1 27 TYR HD1 5.500 . 5.550 4.694 3.554 5.555 0.005 3 0 "[ . 1 . 2]" 1
22 1 25 GLU HA 1 25 GLU HG2 3.850 . 3.890 3.175 2.513 3.733 . 0 0 "[ . 1 . 2]" 1
23 1 25 GLU HA 1 25 GLU HG3 3.850 . 3.890 3.467 2.527 3.842 . 0 0 "[ . 1 . 2]" 1
24 1 26 LEU HB2 1 57 ALA H 5.210 . 5.260 5.059 3.437 5.268 0.008 11 0 "[ . 1 . 2]" 1
25 1 26 LEU HB3 1 57 ALA H 4.580 . 4.630 3.383 1.984 3.627 . 0 0 "[ . 1 . 2]" 1
26 1 26 LEU H 1 26 LEU HB3 3.980 . 4.020 3.604 3.461 3.718 . 0 0 "[ . 1 . 2]" 1
27 1 25 GLU HA 1 26 LEU HB2 5.240 . 5.290 4.662 4.321 5.036 . 0 0 "[ . 1 . 2]" 1
28 1 26 LEU HB2 1 42 ASP HB2 4.470 . 4.510 3.652 2.921 4.363 . 0 0 "[ . 1 . 2]" 1
29 1 26 LEU MD1 1 58 THR H 5.500 . 5.550 3.928 2.730 5.331 . 0 0 "[ . 1 . 2]" 1
30 1 26 LEU MD2 1 58 THR H 5.500 . 5.550 5.134 2.259 5.559 0.009 3 0 "[ . 1 . 2]" 1
31 1 26 LEU HA 1 26 LEU MD1 3.960 . 4.000 2.386 1.861 3.818 . 0 0 "[ . 1 . 2]" 1
32 1 26 LEU HA 1 26 LEU MD2 3.960 . 4.000 3.367 2.086 3.822 . 0 0 "[ . 1 . 2]" 1
33 1 26 LEU HG 1 57 ALA H 4.840 . 4.890 4.422 3.618 4.920 0.030 7 0 "[ . 1 . 2]" 1
34 1 26 LEU HG 1 27 TYR H 4.760 . 4.810 4.222 3.283 4.821 0.011 7 0 "[ . 1 . 2]" 1
35 1 26 LEU H 1 26 LEU HG 4.430 . 4.470 3.956 2.353 4.420 . 0 0 "[ . 1 . 2]" 1
36 1 26 LEU HG 1 56 PRO HB2 3.620 . 3.660 3.391 2.606 3.673 0.013 7 0 "[ . 1 . 2]" 1
37 1 27 TYR HB3 1 28 PHE H 4.460 . 4.500 2.823 2.552 2.927 . 0 0 "[ . 1 . 2]" 1
38 1 27 TYR HB3 1 39 VAL MG1 4.130 . 4.170 3.877 3.532 4.143 . 0 0 "[ . 1 . 2]" 1
39 1 27 TYR HB2 1 39 VAL MG1 5.220 . 5.270 4.634 4.228 5.063 . 0 0 "[ . 1 . 2]" 1
40 1 29 VAL HA 1 39 VAL HA 4.410 . 4.450 2.176 1.996 2.421 . 0 0 "[ . 1 . 2]" 1
41 1 29 VAL HA 1 30 VAL MG2 4.700 . 4.750 3.777 3.657 3.977 . 0 0 "[ . 1 . 2]" 1
42 1 29 VAL H 1 29 VAL HB 3.770 . 3.810 2.435 2.337 2.619 . 0 0 "[ . 1 . 2]" 1
43 1 29 VAL HB 1 54 GLY H 5.500 . 5.550 4.398 3.803 4.947 . 0 0 "[ . 1 . 2]" 1
44 1 29 VAL HB 1 39 VAL MG1 4.540 . 4.590 4.603 4.596 4.611 0.021 17 0 "[ . 1 . 2]" 1
45 1 29 VAL HB 1 53 VAL MG2 4.710 . 4.760 2.719 1.968 4.490 . 0 0 "[ . 1 . 2]" 1
46 1 29 VAL H 1 29 VAL MG1 3.950 . 3.990 3.758 3.707 3.839 . 0 0 "[ . 1 . 2]" 1
47 1 29 VAL MG1 1 30 VAL H 4.390 . 4.430 2.605 2.351 3.068 . 0 0 "[ . 1 . 2]" 1
48 1 29 VAL MG2 1 30 VAL H 4.390 . 4.430 4.015 3.825 4.245 . 0 0 "[ . 1 . 2]" 1
49 1 29 VAL H 1 29 VAL MG2 3.950 . 3.990 2.501 2.170 2.730 . 0 0 "[ . 1 . 2]" 1
50 1 30 VAL HA 1 31 ARG H 3.530 . 3.570 2.339 2.275 2.424 . 0 0 "[ . 1 . 2]" 1
51 1 30 VAL HB 1 31 ARG H 3.750 . 3.790 2.423 2.305 2.586 . 0 0 "[ . 1 . 2]" 1
52 1 30 VAL HB 1 51 GLU H 4.710 . 4.760 3.741 3.505 3.951 . 0 0 "[ . 1 . 2]" 1
53 1 30 VAL HB 1 50 TRP HB3 4.360 . 4.400 3.558 3.279 3.893 . 0 0 "[ . 1 . 2]" 1
54 1 30 VAL MG2 1 40 TRP H 4.400 . 4.440 3.561 3.241 3.878 . 0 0 "[ . 1 . 2]" 1
55 1 30 VAL MG2 1 38 SER H 4.140 . 4.180 3.682 3.420 3.884 . 0 0 "[ . 1 . 2]" 1
56 1 30 VAL H 1 30 VAL MG2 3.200 . 3.230 2.322 2.214 2.408 . 0 0 "[ . 1 . 2]" 1
57 1 30 VAL MG2 1 51 GLU H 4.890 . 4.940 4.895 4.693 4.949 0.009 6 0 "[ . 1 . 2]" 1
58 1 30 VAL MG2 1 39 VAL H 4.390 . 4.430 3.625 3.322 4.013 . 0 0 "[ . 1 . 2]" 1
59 1 30 VAL MG2 1 50 TRP HE3 4.070 . 4.110 2.673 2.453 2.977 . 0 0 "[ . 1 . 2]" 1
60 1 30 VAL MG2 1 39 VAL HA 3.860 . 3.900 2.998 2.774 3.358 . 0 0 "[ . 1 . 2]" 1
61 1 30 VAL MG2 1 38 SER HB2 4.080 . 4.120 2.717 2.189 4.120 0.000 15 0 "[ . 1 . 2]" 1
62 1 30 VAL MG2 1 38 SER HB3 4.080 . 4.120 3.514 2.626 4.129 0.009 20 0 "[ . 1 . 2]" 1
63 1 30 VAL MG2 1 50 TRP HB3 4.270 . 4.310 4.252 3.960 4.318 0.008 19 0 "[ . 1 . 2]" 1
64 1 30 VAL MG1 1 40 TRP H 4.090 . 4.130 3.389 3.055 3.793 . 0 0 "[ . 1 . 2]" 1
65 1 30 VAL MG1 1 31 ARG H 4.010 . 4.050 3.704 3.599 3.816 . 0 0 "[ . 1 . 2]" 1
66 1 30 VAL MG1 1 40 TRP HE3 4.640 . 4.690 3.925 2.494 4.701 0.011 18 0 "[ . 1 . 2]" 1
67 1 30 VAL MG1 1 50 TRP HE3 4.950 . 5.000 3.952 3.363 4.539 . 0 0 "[ . 1 . 2]" 1
68 1 30 VAL HA 1 30 VAL MG1 3.340 . 3.370 2.394 2.334 2.444 . 0 0 "[ . 1 . 2]" 1
69 1 30 VAL MG1 1 39 VAL HA 4.360 . 4.400 3.641 3.374 3.908 . 0 0 "[ . 1 . 2]" 1
70 1 30 VAL MG1 1 40 TRP HB2 3.620 . 3.660 2.443 2.070 2.753 . 0 0 "[ . 1 . 2]" 1
71 1 30 VAL MG1 1 40 TRP HB3 3.620 . 3.660 1.977 1.830 2.264 . 0 0 "[ . 1 . 2]" 1
72 1 28 PHE HB3 1 30 VAL MG1 3.670 . 3.710 2.807 2.344 3.120 . 0 0 "[ . 1 . 2]" 1
73 1 28 PHE HB2 1 30 VAL MG1 4.000 . 4.040 3.499 3.037 3.898 . 0 0 "[ . 1 . 2]" 1
74 1 31 ARG HB2 1 37 TYR HE1 5.500 . 5.550 5.318 4.299 5.556 0.006 19 0 "[ . 1 . 2]" 1
75 1 31 ARG HB2 1 37 TYR HD1 4.880 . 4.930 4.652 4.013 4.934 0.004 6 0 "[ . 1 . 2]" 1
76 1 31 ARG HB3 1 53 VAL MG2 4.870 . 4.920 4.265 3.378 4.923 0.003 15 0 "[ . 1 . 2]" 1
77 1 31 ARG H 1 31 ARG HD2 5.500 . 5.550 5.287 4.762 5.464 . 0 0 "[ . 1 . 2]" 1
78 1 31 ARG H 1 31 ARG HD3 5.500 . 5.550 5.029 4.722 5.359 . 0 0 "[ . 1 . 2]" 1
79 1 31 ARG H 1 31 ARG HG3 4.620 . 4.670 3.344 3.085 3.500 . 0 0 "[ . 1 . 2]" 1
80 1 31 ARG HG2 1 37 TYR HD1 5.200 . 5.250 3.664 2.816 4.478 . 0 0 "[ . 1 . 2]" 1
81 1 31 ARG H 1 31 ARG HG2 5.290 . 5.340 2.797 2.506 3.181 . 0 0 "[ . 1 . 2]" 1
82 1 31 ARG HG2 1 53 VAL MG2 4.520 . 4.570 3.019 2.547 3.625 . 0 0 "[ . 1 . 2]" 1
83 1 34 GLU H 1 34 GLU HG3 3.840 . 3.880 3.233 3.141 3.319 . 0 0 "[ . 1 . 2]" 1
84 1 34 GLU HG3 1 35 GLY H 4.260 . 4.300 2.773 2.597 3.048 . 0 0 "[ . 1 . 2]" 1
85 1 33 ASN H 1 34 GLU HG2 4.570 . 4.620 4.442 4.231 4.610 . 0 0 "[ . 1 . 2]" 1
86 1 34 GLU HG2 1 36 GLN H 5.010 . 5.060 3.363 2.881 3.662 . 0 0 "[ . 1 . 2]" 1
87 1 34 GLU H 1 34 GLU HG2 3.950 . 3.990 1.998 1.881 2.091 . 0 0 "[ . 1 . 2]" 1
88 1 34 GLU HA 1 34 GLU HG2 3.870 . 3.910 3.695 3.666 3.732 . 0 0 "[ . 1 . 2]" 1
89 1 33 ASN HB3 1 34 GLU H 4.630 . 4.680 4.021 3.784 4.617 . 0 0 "[ . 1 . 2]" 1
90 1 33 ASN H 1 33 ASN HB3 3.960 . 4.000 3.576 2.865 3.999 . 0 0 "[ . 1 . 2]" 1
91 1 33 ASN H 1 33 ASN HB2 3.960 . 4.000 3.020 2.692 3.897 . 0 0 "[ . 1 . 2]" 1
92 1 32 ASN HB2 1 33 ASN HB3 5.230 . 5.280 4.401 3.846 5.288 0.008 11 0 "[ . 1 . 2]" 1
93 1 32 ASN HB2 1 33 ASN HB2 5.230 . 5.280 3.883 3.591 5.288 0.008 12 0 "[ . 1 . 2]" 1
94 1 32 ASN HD21 1 34 GLU HB3 5.090 . 5.140 4.512 3.449 5.145 0.005 4 0 "[ . 1 . 2]" 1
95 1 32 ASN HD22 1 34 GLU HB3 5.090 . 5.140 4.578 4.132 4.899 . 0 0 "[ . 1 . 2]" 1
96 1 32 ASN HB3 1 33 ASN H 4.780 . 4.830 4.136 3.884 4.244 . 0 0 "[ . 1 . 2]" 1
97 1 34 GLU HG3 1 36 GLN HA 4.400 . 4.440 4.159 3.949 4.399 . 0 0 "[ . 1 . 2]" 1
98 1 37 TYR HD1 1 38 SER HA 5.500 . 5.550 5.567 5.512 5.580 0.030 3 0 "[ . 1 . 2]" 1
99 1 37 TYR HB3 1 38 SER HA 4.390 . 4.430 4.097 3.854 4.292 . 0 0 "[ . 1 . 2]" 1
100 1 37 TYR HB2 1 38 SER HA 5.480 . 5.530 4.937 4.670 5.131 . 0 0 "[ . 1 . 2]" 1
101 1 38 SER HA 1 66 ILE MD 5.060 . 5.110 3.184 2.783 3.729 . 0 0 "[ . 1 . 2]" 1
102 1 30 VAL MG2 1 38 SER HA 5.330 . 5.380 4.554 4.296 4.782 . 0 0 "[ . 1 . 2]" 1
103 1 39 VAL HB 1 40 TRP H 3.820 . 3.860 2.508 2.236 3.138 . 0 0 "[ . 1 . 2]" 1
104 1 39 VAL H 1 39 VAL HB 3.890 . 3.930 3.819 3.764 3.845 . 0 0 "[ . 1 . 2]" 1
105 1 27 TYR HD2 1 39 VAL HB 3.840 . 3.880 2.619 2.255 2.816 . 0 0 "[ . 1 . 2]" 1
106 1 27 TYR HE2 1 39 VAL HB 4.600 . 4.650 4.600 4.058 4.659 0.009 17 0 "[ . 1 . 2]" 1
107 1 27 TYR HB3 1 39 VAL HB 4.120 . 4.160 2.919 2.454 3.303 . 0 0 "[ . 1 . 2]" 1
108 1 27 TYR HB2 1 39 VAL HB 4.920 . 4.970 4.255 3.666 4.823 . 0 0 "[ . 1 . 2]" 1
109 1 39 VAL H 1 39 VAL MG2 3.210 . 3.240 2.166 2.081 2.233 . 0 0 "[ . 1 . 2]" 1
110 1 27 TYR HD2 1 39 VAL MG2 3.690 . 3.730 3.041 2.607 3.394 . 0 0 "[ . 1 . 2]" 1
111 1 27 TYR HE2 1 39 VAL MG2 3.860 . 3.900 3.623 3.203 3.904 0.004 19 0 "[ . 1 . 2]" 1
112 1 29 VAL HA 1 39 VAL MG2 5.280 . 5.330 4.770 4.721 4.879 . 0 0 "[ . 1 . 2]" 1
113 1 39 VAL MG2 1 63 LEU HA 5.500 . 5.550 4.239 3.748 4.641 . 0 0 "[ . 1 . 2]" 1
114 1 39 VAL MG1 1 40 TRP H 3.870 . 3.910 3.601 3.488 3.754 . 0 0 "[ . 1 . 2]" 1
115 1 39 VAL H 1 39 VAL MG1 3.550 . 3.590 3.011 2.805 3.127 . 0 0 "[ . 1 . 2]" 1
116 1 39 VAL MG1 1 65 ARG H 5.500 . 5.550 5.257 4.893 5.558 0.008 18 0 "[ . 1 . 2]" 1
117 1 27 TYR HD2 1 39 VAL MG1 4.180 . 4.220 4.156 3.864 4.224 0.004 4 0 "[ . 1 . 2]" 1
118 1 39 VAL HA 1 39 VAL MG1 3.380 . 3.410 2.294 2.245 2.352 . 0 0 "[ . 1 . 2]" 1
119 1 29 VAL HA 1 39 VAL MG1 4.300 . 4.340 2.602 2.458 2.858 . 0 0 "[ . 1 . 2]" 1
120 1 39 VAL MG1 1 63 LEU HA 3.650 . 3.690 2.867 2.520 3.358 . 0 0 "[ . 1 . 2]" 1
121 1 39 VAL MG1 1 62 CYS HB2 3.760 . 3.800 3.274 1.892 3.808 0.008 12 0 "[ . 1 . 2]" 1
122 1 39 VAL MG1 1 62 CYS HB3 3.760 . 3.800 2.590 1.998 3.638 . 0 0 "[ . 1 . 2]" 1
123 1 39 VAL MG1 1 63 LEU HB3 3.680 . 3.720 3.387 2.500 3.725 0.005 6 0 "[ . 1 . 2]" 1
124 1 41 MET HA 1 42 ASP H 3.530 . 3.570 2.174 2.137 2.322 . 0 0 "[ . 1 . 2]" 1
125 1 27 TYR HD1 1 41 MET HA 5.420 . 5.470 3.875 3.156 4.595 . 0 0 "[ . 1 . 2]" 1
126 1 27 TYR HD2 1 41 MET HA 5.500 . 5.550 3.550 3.288 3.846 . 0 0 "[ . 1 . 2]" 1
127 1 27 TYR HE1 1 41 MET HA 5.500 . 5.550 4.399 3.743 5.051 . 0 0 "[ . 1 . 2]" 1
128 1 27 TYR HE2 1 41 MET HA 5.500 . 5.550 4.112 3.741 4.436 . 0 0 "[ . 1 . 2]" 1
129 1 41 MET HB2 1 42 ASP H 4.690 . 4.740 4.266 4.090 4.455 . 0 0 "[ . 1 . 2]" 1
130 1 41 MET HB3 1 42 ASP H 4.690 . 4.740 4.069 3.240 4.276 . 0 0 "[ . 1 . 2]" 1
131 1 41 MET H 1 41 MET HB3 3.610 . 3.650 2.614 2.409 3.467 . 0 0 "[ . 1 . 2]" 1
132 1 41 MET H 1 41 MET HB2 3.610 . 3.650 2.550 2.168 2.745 . 0 0 "[ . 1 . 2]" 1
133 1 41 MET H 1 41 MET HG2 4.860 . 4.910 4.478 4.142 4.614 . 0 0 "[ . 1 . 2]" 1
134 1 27 TYR HE1 1 41 MET HG2 5.080 . 5.130 4.905 3.885 5.132 0.002 15 0 "[ . 1 . 2]" 1
135 1 41 MET HA 1 41 MET HG2 3.960 . 4.000 3.078 2.400 3.828 . 0 0 "[ . 1 . 2]" 1
136 1 41 MET HA 1 41 MET HG3 3.960 . 4.000 2.569 2.374 3.199 . 0 0 "[ . 1 . 2]" 1
137 1 27 TYR HE1 1 41 MET HG3 5.080 . 5.130 3.406 2.827 5.131 0.001 17 0 "[ . 1 . 2]" 1
138 1 41 MET H 1 41 MET HG3 4.860 . 4.910 4.406 3.135 4.577 . 0 0 "[ . 1 . 2]" 1
139 1 27 TYR HE1 1 41 MET ME 3.600 . 3.640 3.436 2.547 3.649 0.009 13 0 "[ . 1 . 2]" 1
140 1 42 ASP HB2 1 44 ARG H 5.500 . 5.550 5.355 4.678 5.557 0.007 17 0 "[ . 1 . 2]" 1
141 1 42 ASP HB3 1 44 ARG H 5.500 . 5.550 5.296 4.996 5.548 . 0 0 "[ . 1 . 2]" 1
142 1 26 LEU HB2 1 42 ASP HB3 4.470 . 4.510 2.713 2.103 3.314 . 0 0 "[ . 1 . 2]" 1
143 1 67 GLU HA 1 95 ARG H 5.500 . 5.550 5.243 4.257 5.578 0.028 20 0 "[ . 1 . 2]" 1
144 1 40 TRP HZ2 1 46 LEU HA 5.020 . 5.070 3.801 3.398 4.738 . 0 0 "[ . 1 . 2]" 1
145 1 46 LEU HA 1 47 PRO HD3 3.420 . 3.450 2.142 1.948 2.334 . 0 0 "[ . 1 . 2]" 1
146 1 46 LEU HA 1 47 PRO HD2 3.570 . 3.610 2.368 2.065 2.642 . 0 0 "[ . 1 . 2]" 1
147 1 46 LEU H 1 46 LEU HB3 3.680 . 3.720 3.442 2.736 3.610 . 0 0 "[ . 1 . 2]" 1
148 1 45 SER HA 1 46 LEU HB3 5.500 . 5.550 5.493 4.845 5.579 0.029 9 0 "[ . 1 . 2]" 1
149 1 46 LEU HB3 1 50 TRP HB2 4.320 . 4.360 2.077 1.781 3.240 0.019 19 0 "[ . 1 . 2]" 1
150 1 46 LEU HB3 1 47 PRO HD2 4.250 . 4.290 2.896 2.377 4.108 . 0 0 "[ . 1 . 2]" 1
151 1 46 LEU HB2 1 47 PRO HD2 4.330 . 4.370 4.194 3.936 4.386 0.016 9 0 "[ . 1 . 2]" 1
152 1 40 TRP HE1 1 46 LEU MD1 5.030 . 5.080 4.258 2.660 4.903 . 0 0 "[ . 1 . 2]" 1
153 1 31 ARG H 1 46 LEU MD1 5.500 . 5.550 4.207 3.564 5.412 . 0 0 "[ . 1 . 2]" 1
154 1 46 LEU MD1 1 50 TRP HE3 4.190 . 4.230 3.144 2.424 3.815 . 0 0 "[ . 1 . 2]" 1
155 1 40 TRP HZ2 1 46 LEU MD1 5.500 . 5.550 5.024 3.029 5.562 0.012 2 0 "[ . 1 . 2]" 1
156 1 40 TRP HD1 1 46 LEU MD1 4.670 . 4.720 3.867 2.952 4.732 0.012 14 0 "[ . 1 . 2]" 1
157 1 46 LEU HA 1 46 LEU MD1 4.010 . 4.050 3.527 1.808 3.864 . 0 0 "[ . 1 . 2]" 1
158 1 40 TRP HB2 1 46 LEU MD1 4.930 . 4.980 3.834 3.343 4.149 . 0 0 "[ . 1 . 2]" 1
159 1 40 TRP HB3 1 46 LEU MD1 4.930 . 4.980 3.666 3.210 4.205 . 0 0 "[ . 1 . 2]" 1
160 1 46 LEU MD1 1 50 TRP HB2 4.050 . 4.090 2.903 2.542 3.501 . 0 0 "[ . 1 . 2]" 1
161 1 46 LEU MD1 1 50 TRP HB3 3.760 . 3.800 2.208 1.854 3.330 . 0 0 "[ . 1 . 2]" 1
162 1 46 LEU MD1 1 47 PRO HD2 4.310 . 4.350 3.809 1.799 4.355 0.005 10 0 "[ . 1 . 2]" 1
163 1 46 LEU HB2 1 46 LEU MD1 3.330 . 3.360 2.377 2.241 3.214 . 0 0 "[ . 1 . 2]" 1
164 1 30 VAL MG1 1 46 LEU MD1 3.190 . 3.220 1.994 1.803 3.069 . 0 0 "[ . 1 . 2]" 1
165 1 45 SER HA 1 46 LEU MD1 5.500 . 5.550 5.119 4.828 5.554 0.004 14 0 "[ . 1 . 2]" 1
166 1 30 VAL HA 1 46 LEU MD1 5.500 . 5.550 4.215 3.757 5.556 0.006 20 0 "[ . 1 . 2]" 1
167 1 31 ARG H 1 46 LEU MD2 5.500 . 5.550 5.038 3.343 5.422 . 0 0 "[ . 1 . 2]" 1
168 1 46 LEU MD2 1 50 TRP HE3 4.190 . 4.230 2.788 2.354 4.128 . 0 0 "[ . 1 . 2]" 1
169 1 40 TRP HZ2 1 46 LEU MD2 5.500 . 5.550 3.569 2.948 5.562 0.012 20 0 "[ . 1 . 2]" 1
170 1 40 TRP HD1 1 46 LEU MD2 4.670 . 4.720 3.461 2.459 4.726 0.006 17 0 "[ . 1 . 2]" 1
171 1 30 VAL HA 1 46 LEU MD2 5.500 . 5.550 5.260 3.813 5.564 0.014 16 0 "[ . 1 . 2]" 1
172 1 45 SER HA 1 46 LEU MD2 5.500 . 5.550 5.043 3.403 5.570 0.020 17 0 "[ . 1 . 2]" 1
173 1 46 LEU HA 1 46 LEU MD2 4.010 . 4.050 2.178 1.815 3.794 . 0 0 "[ . 1 . 2]" 1
174 1 40 TRP HB2 1 46 LEU MD2 4.930 . 4.980 3.419 3.006 3.991 . 0 0 "[ . 1 . 2]" 1
175 1 40 TRP HB3 1 46 LEU MD2 4.930 . 4.980 3.785 2.933 4.170 . 0 0 "[ . 1 . 2]" 1
176 1 46 LEU MD2 1 50 TRP HB2 4.050 . 4.090 2.830 2.405 4.102 0.012 19 0 "[ . 1 . 2]" 1
177 1 46 LEU MD2 1 50 TRP HB3 3.760 . 3.800 2.472 2.039 3.822 0.022 19 0 "[ . 1 . 2]" 1
178 1 46 LEU MD2 1 47 PRO HD2 4.310 . 4.350 2.519 1.819 4.281 . 0 0 "[ . 1 . 2]" 1
179 1 46 LEU HB2 1 46 LEU MD2 3.330 . 3.360 3.065 2.242 3.215 . 0 0 "[ . 1 . 2]" 1
180 1 30 VAL MG1 1 46 LEU MD2 3.190 . 3.220 2.721 1.811 3.204 . 0 0 "[ . 1 . 2]" 1
181 1 46 LEU HB2 1 47 PRO HD3 5.060 . 5.110 4.822 4.596 5.087 . 0 0 "[ . 1 . 2]" 1
182 1 40 TRP HZ2 1 47 PRO HD3 5.250 . 5.300 4.419 3.415 5.316 0.016 14 0 "[ . 1 . 2]" 1
183 1 47 PRO HA 1 48 ALA MB 4.200 . 4.240 4.083 4.005 4.202 . 0 0 "[ . 1 . 2]" 1
184 1 48 ALA MB 1 50 TRP HD1 5.500 . 5.550 5.105 4.500 5.355 . 0 0 "[ . 1 . 2]" 1
185 1 49 GLY HA3 1 50 TRP HD1 4.750 . 4.800 3.582 3.108 4.001 . 0 0 "[ . 1 . 2]" 1
186 1 46 LEU HB2 1 50 TRP HB2 4.320 . 4.360 3.610 3.160 4.380 0.020 20 0 "[ . 1 . 2]" 1
187 1 46 LEU HB2 1 50 TRP HB3 4.730 . 4.780 4.214 3.806 4.786 0.006 17 0 "[ . 1 . 2]" 1
188 1 51 GLU H 1 51 GLU HB2 4.200 . 4.240 3.860 3.750 3.985 . 0 0 "[ . 1 . 2]" 1
189 1 51 GLU HB3 1 52 THR H 4.570 . 4.620 3.929 3.726 4.118 . 0 0 "[ . 1 . 2]" 1
190 1 51 GLU HG2 1 52 THR H 4.570 . 4.620 4.605 4.132 4.640 0.020 20 0 "[ . 1 . 2]" 1
191 1 31 ARG H 1 51 GLU HG2 4.970 . 5.020 3.020 2.652 3.399 . 0 0 "[ . 1 . 2]" 1
192 1 51 GLU H 1 51 GLU HG2 4.210 . 4.250 2.316 2.024 2.711 . 0 0 "[ . 1 . 2]" 1
193 1 31 ARG H 1 51 GLU HG3 4.970 . 5.020 3.423 3.085 4.911 . 0 0 "[ . 1 . 2]" 1
194 1 51 GLU H 1 51 GLU HG3 4.210 . 4.250 3.450 3.241 4.068 . 0 0 "[ . 1 . 2]" 1
195 1 51 GLU HG3 1 52 THR H 4.570 . 4.620 3.831 3.592 4.580 . 0 0 "[ . 1 . 2]" 1
196 1 51 GLU HG3 1 53 VAL MG2 5.110 . 5.160 3.242 2.132 4.619 . 0 0 "[ . 1 . 2]" 1
197 1 51 GLU HG2 1 53 VAL MG2 5.110 . 5.160 4.405 3.423 5.056 . 0 0 "[ . 1 . 2]" 1
198 1 53 VAL HB 1 54 GLY H 3.610 . 3.650 2.765 2.164 3.658 0.008 15 0 "[ . 1 . 2]" 1
199 1 53 VAL HA 1 53 VAL MG1 3.240 . 3.270 2.238 2.179 2.355 . 0 0 "[ . 1 . 2]" 1
200 1 30 VAL HA 1 53 VAL MG2 3.760 . 3.800 2.772 2.274 3.461 . 0 0 "[ . 1 . 2]" 1
201 1 37 TYR HE1 1 53 VAL MG2 3.230 . 3.260 1.892 1.793 2.136 0.007 2 0 "[ . 1 . 2]" 1
202 1 37 TYR HD1 1 53 VAL MG2 3.820 . 3.860 3.106 2.775 3.875 0.015 20 0 "[ . 1 . 2]" 1
203 1 94 VAL MG2 1 95 ARG H 4.010 . 4.050 3.100 1.954 4.090 0.040 18 0 "[ . 1 . 2]" 1
204 1 94 VAL MG1 1 95 ARG H 4.410 . 4.450 3.872 3.384 4.291 . 0 0 "[ . 1 . 2]" 1
205 1 53 VAL H 1 53 VAL MG2 3.410 . 3.440 2.625 2.447 2.986 . 0 0 "[ . 1 . 2]" 1
206 1 53 VAL MG1 1 54 GLY H 3.720 . 3.760 2.877 1.830 3.248 . 0 0 "[ . 1 . 2]" 1
207 1 31 ARG H 1 53 VAL MG2 4.270 . 4.310 3.867 3.464 4.311 0.001 8 0 "[ . 1 . 2]" 1
208 1 13 GLU HG2 1 54 GLY HA2 5.500 . 5.550 3.486 2.077 4.740 . 0 0 "[ . 1 . 2]" 1
209 1 13 GLU HG3 1 54 GLY HA2 5.500 . 5.550 3.291 1.794 4.679 0.006 20 0 "[ . 1 . 2]" 1
210 1 13 GLU HG2 1 54 GLY HA3 5.500 . 5.550 4.764 3.502 5.559 0.009 10 0 "[ . 1 . 2]" 1
211 1 13 GLU HG3 1 54 GLY HA3 5.500 . 5.550 4.578 2.610 5.554 0.004 18 0 "[ . 1 . 2]" 1
212 1 56 PRO HB3 1 57 ALA H 4.140 . 4.180 4.100 3.742 4.204 0.024 3 0 "[ . 1 . 2]" 1
213 1 28 PHE HE1 1 56 PRO HB3 5.060 . 5.110 4.240 4.099 4.412 . 0 0 "[ . 1 . 2]" 1
214 1 28 PHE HE2 1 56 PRO HB3 5.430 . 5.480 3.286 2.555 3.655 . 0 0 "[ . 1 . 2]" 1
215 1 26 LEU HB3 1 56 PRO HB3 4.060 . 4.100 3.633 3.205 4.104 0.004 14 0 "[ . 1 . 2]" 1
216 1 26 LEU HB3 1 56 PRO HB2 3.790 . 3.830 2.711 2.105 3.299 . 0 0 "[ . 1 . 2]" 1
217 1 28 PHE HE1 1 56 PRO HB2 5.500 . 5.550 5.567 5.556 5.579 0.029 14 0 "[ . 1 . 2]" 1
218 1 28 PHE HE2 1 56 PRO HB2 5.500 . 5.550 4.850 3.905 5.281 . 0 0 "[ . 1 . 2]" 1
219 1 56 PRO HB2 1 57 ALA H 4.030 . 4.070 3.728 3.255 3.906 . 0 0 "[ . 1 . 2]" 1
220 1 28 PHE HZ 1 56 PRO HG2 4.870 . 4.920 4.461 4.139 4.632 . 0 0 "[ . 1 . 2]" 1
221 1 28 PHE HE1 1 56 PRO HG2 5.500 . 5.550 5.152 5.076 5.256 . 0 0 "[ . 1 . 2]" 1
222 1 28 PHE HE2 1 56 PRO HG2 5.500 . 5.550 5.306 4.814 5.555 0.005 5 0 "[ . 1 . 2]" 1
223 1 28 PHE HE1 1 56 PRO HG3 5.500 . 5.550 4.397 3.944 4.622 . 0 0 "[ . 1 . 2]" 1
224 1 28 PHE HE2 1 56 PRO HG3 5.500 . 5.550 3.678 3.163 3.963 . 0 0 "[ . 1 . 2]" 1
225 1 28 PHE HZ 1 56 PRO HG3 4.870 . 4.920 3.028 2.437 3.316 . 0 0 "[ . 1 . 2]" 1
226 1 28 PHE HE1 1 56 PRO HD3 4.920 . 4.970 2.279 2.204 2.422 . 0 0 "[ . 1 . 2]" 1
227 1 28 PHE HE2 1 56 PRO HD3 5.140 . 5.190 3.882 3.657 4.180 . 0 0 "[ . 1 . 2]" 1
228 1 28 PHE HE1 1 56 PRO HD2 5.220 . 5.270 3.630 3.394 3.883 . 0 0 "[ . 1 . 2]" 1
229 1 28 PHE HE2 1 56 PRO HD2 5.450 . 5.500 5.445 5.289 5.535 0.035 18 0 "[ . 1 . 2]" 1
230 1 28 PHE HZ 1 56 PRO HD3 5.110 . 5.160 2.069 1.814 2.563 . 0 0 "[ . 1 . 2]" 1
231 1 57 ALA MB 1 62 CYS H 3.940 . 3.980 3.601 3.242 3.922 . 0 0 "[ . 1 . 2]" 1
232 1 57 ALA MB 1 61 GLN H 4.170 . 4.210 4.037 3.910 4.133 . 0 0 "[ . 1 . 2]" 1
233 1 56 PRO HA 1 57 ALA MB 4.870 . 4.920 4.006 3.888 4.071 . 0 0 "[ . 1 . 2]" 1
234 1 57 ALA MB 1 61 GLN HA 4.460 . 4.500 4.445 4.172 4.508 0.008 4 0 "[ . 1 . 2]" 1
235 1 57 ALA MB 1 62 CYS HA 4.410 . 4.450 3.786 2.719 4.453 0.003 1 0 "[ . 1 . 2]" 1
236 1 57 ALA MB 1 61 GLN HB3 3.640 . 3.680 2.567 2.174 2.896 . 0 0 "[ . 1 . 2]" 1
237 1 58 THR MG 1 59 LYS H 3.950 . 3.990 3.497 2.889 3.932 . 0 0 "[ . 1 . 2]" 1
238 1 58 THR MG 1 60 GLN H 4.280 . 4.320 2.707 2.157 4.327 0.007 14 0 "[ . 1 . 2]" 1
239 1 58 THR H 1 58 THR MG 2.840 . 2.870 2.093 1.798 2.396 0.002 3 0 "[ . 1 . 2]" 1
240 1 58 THR MG 1 61 GLN H 4.100 . 4.140 2.086 1.796 4.145 0.005 14 0 "[ . 1 . 2]" 1
241 1 57 ALA HA 1 58 THR MG 4.530 . 4.580 4.216 3.692 4.577 . 0 0 "[ . 1 . 2]" 1
242 1 58 THR MG 1 61 GLN HG2 4.180 . 4.220 2.690 1.931 4.149 . 0 0 "[ . 1 . 2]" 1
243 1 58 THR MG 1 61 GLN HG3 4.180 . 4.220 2.732 2.110 3.642 . 0 0 "[ . 1 . 2]" 1
244 1 59 LYS HA 1 62 CYS H 4.430 . 4.470 3.515 3.205 3.740 . 0 0 "[ . 1 . 2]" 1
245 1 27 TYR HD1 1 59 LYS HA 5.410 . 5.460 3.959 3.395 4.714 . 0 0 "[ . 1 . 2]" 1
246 1 27 TYR HD2 1 59 LYS HA 5.500 . 5.550 4.169 3.705 4.588 . 0 0 "[ . 1 . 2]" 1
247 1 27 TYR HB3 1 59 LYS HA 4.490 . 4.530 3.892 3.450 4.477 . 0 0 "[ . 1 . 2]" 1
248 1 27 TYR HB2 1 59 LYS HA 4.200 . 4.240 2.981 2.499 3.653 . 0 0 "[ . 1 . 2]" 1
249 1 39 VAL MG2 1 59 LYS HA 4.660 . 4.710 4.346 3.593 4.721 0.011 6 0 "[ . 1 . 2]" 1
250 1 27 TYR HE2 1 59 LYS HB2 5.060 . 5.110 4.468 3.568 5.113 0.003 17 0 "[ . 1 . 2]" 1
251 1 59 LYS HA 1 59 LYS HG2 4.070 . 4.110 3.676 2.954 3.898 . 0 0 "[ . 1 . 2]" 1
252 1 59 LYS H 1 59 LYS HG2 4.690 . 4.740 4.578 4.491 4.620 . 0 0 "[ . 1 . 2]" 1
253 1 59 LYS H 1 59 LYS HG3 4.690 . 4.740 4.460 4.309 4.519 . 0 0 "[ . 1 . 2]" 1
254 1 59 LYS HA 1 59 LYS HG3 4.070 . 4.110 3.050 2.571 3.266 . 0 0 "[ . 1 . 2]" 1
255 1 59 LYS H 1 59 LYS HD2 5.240 . 5.290 4.722 4.527 4.901 . 0 0 "[ . 1 . 2]" 1
256 1 59 LYS H 1 59 LYS HD3 5.240 . 5.290 4.714 4.348 5.084 . 0 0 "[ . 1 . 2]" 1
257 1 59 LYS HD3 1 60 GLN H 5.500 . 5.550 5.354 4.509 5.556 0.006 14 0 "[ . 1 . 2]" 1
258 1 59 LYS HD2 1 60 GLN H 5.500 . 5.550 5.019 4.702 5.555 0.005 1 0 "[ . 1 . 2]" 1
259 1 59 LYS HA 1 59 LYS HD2 4.870 . 4.920 2.732 2.155 4.478 . 0 0 "[ . 1 . 2]" 1
260 1 59 LYS HA 1 59 LYS HD3 4.870 . 4.920 3.349 2.687 4.723 . 0 0 "[ . 1 . 2]" 1
261 1 39 VAL MG2 1 59 LYS HD3 5.100 . 5.150 3.796 2.604 5.151 0.001 1 0 "[ . 1 . 2]" 1
262 1 39 VAL MG2 1 59 LYS HD2 5.100 . 5.150 3.174 2.280 4.690 . 0 0 "[ . 1 . 2]" 1
263 1 60 GLN HA 1 63 LEU H 4.020 . 4.060 3.989 3.806 4.067 0.007 14 0 "[ . 1 . 2]" 1
264 1 60 GLN HA 1 63 LEU MD2 3.450 . 3.480 2.378 2.145 2.571 . 0 0 "[ . 1 . 2]" 1
265 1 60 GLN HB3 1 61 GLN H 3.900 . 3.940 2.903 2.414 3.711 . 0 0 "[ . 1 . 2]" 1
266 1 60 GLN HA 1 60 GLN HG2 3.740 . 3.780 3.111 2.554 3.718 . 0 0 "[ . 1 . 2]" 1
267 1 60 GLN HA 1 60 GLN HG3 3.740 . 3.780 2.690 2.450 3.190 . 0 0 "[ . 1 . 2]" 1
268 1 61 GLN H 1 61 GLN HB3 3.910 . 3.950 3.571 3.300 3.618 . 0 0 "[ . 1 . 2]" 1
269 1 61 GLN HB2 1 62 CYS H 4.240 . 4.280 2.771 2.572 2.911 . 0 0 "[ . 1 . 2]" 1
270 1 61 GLN H 1 61 GLN HB2 3.910 . 3.950 2.380 2.017 2.597 . 0 0 "[ . 1 . 2]" 1
271 1 57 ALA MB 1 61 GLN HB2 3.640 . 3.680 2.147 1.950 2.510 . 0 0 "[ . 1 . 2]" 1
272 1 61 GLN HG2 1 62 CYS H 5.500 . 5.550 4.627 4.096 5.150 . 0 0 "[ . 1 . 2]" 1
273 1 61 GLN HG3 1 62 CYS H 5.500 . 5.550 4.884 4.271 5.186 . 0 0 "[ . 1 . 2]" 1
274 1 58 THR H 1 61 GLN HG2 5.500 . 5.550 4.392 3.383 5.555 0.005 7 0 "[ . 1 . 2]" 1
275 1 58 THR H 1 61 GLN HG3 5.500 . 5.550 3.859 3.310 4.533 . 0 0 "[ . 1 . 2]" 1
276 1 63 LEU HA 1 65 ARG H 4.270 . 4.310 4.124 3.907 4.275 . 0 0 "[ . 1 . 2]" 1
277 1 63 LEU HA 1 63 LEU MD1 3.810 . 3.850 3.696 3.606 3.799 . 0 0 "[ . 1 . 2]" 1
278 1 63 LEU HB3 1 64 GLN H 4.100 . 4.140 4.018 3.914 4.121 . 0 0 "[ . 1 . 2]" 1
279 1 63 LEU H 1 63 LEU HG 3.800 . 3.840 2.127 1.866 2.418 . 0 0 "[ . 1 . 2]" 1
280 1 60 GLN H 1 63 LEU HG 4.700 . 4.750 4.590 4.449 4.744 . 0 0 "[ . 1 . 2]" 1
281 1 63 LEU HG 1 64 GLN H 4.200 . 4.240 2.398 2.185 2.644 . 0 0 "[ . 1 . 2]" 1
282 1 60 GLN HA 1 63 LEU HG 3.280 . 3.310 2.545 2.401 2.737 . 0 0 "[ . 1 . 2]" 1
283 1 59 LYS HA 1 63 LEU HG 5.080 . 5.130 4.838 4.534 5.133 0.003 10 0 "[ . 1 . 2]" 1
284 1 63 LEU H 1 63 LEU MD1 4.150 . 4.190 3.544 3.275 3.780 . 0 0 "[ . 1 . 2]" 1
285 1 63 LEU MD1 1 64 GLN H 4.030 . 4.070 2.233 1.921 2.591 . 0 0 "[ . 1 . 2]" 1
286 1 63 LEU MD1 1 95 ARG HD2 5.330 . 5.380 3.593 2.245 5.257 . 0 0 "[ . 1 . 2]" 1
287 1 63 LEU MD1 1 95 ARG HD3 5.330 . 5.380 3.776 1.965 5.129 . 0 0 "[ . 1 . 2]" 1
288 1 63 LEU HB3 1 63 LEU MD2 3.150 . 3.180 2.199 2.182 2.217 . 0 0 "[ . 1 . 2]" 1
289 1 63 LEU HB2 1 63 LEU MD1 3.110 . 3.140 2.247 2.211 2.271 . 0 0 "[ . 1 . 2]" 1
290 1 64 GLN H 1 64 GLN HB3 3.190 . 3.220 2.528 2.379 2.646 . 0 0 "[ . 1 . 2]" 1
291 1 63 LEU H 1 64 GLN HB3 5.470 . 5.520 4.764 4.605 4.919 . 0 0 "[ . 1 . 2]" 1
292 1 63 LEU H 1 64 GLN HB2 5.470 . 5.520 4.910 4.686 5.130 . 0 0 "[ . 1 . 2]" 1
293 1 64 GLN HA 1 64 GLN HG3 3.560 . 3.600 2.630 2.554 2.792 . 0 0 "[ . 1 . 2]" 1
294 1 64 GLN HA 1 64 GLN HG2 3.490 . 3.520 3.114 2.952 3.334 . 0 0 "[ . 1 . 2]" 1
295 1 64 GLN HG2 1 65 ARG H 4.090 . 4.130 3.903 3.496 4.136 0.006 6 0 "[ . 1 . 2]" 1
296 1 65 ARG HA 1 68 GLN H 4.040 . 4.080 3.889 3.535 4.095 0.015 15 0 "[ . 1 . 2]" 1
297 1 65 ARG HA 1 68 GLN HB2 3.870 . 3.910 3.388 2.618 3.837 . 0 0 "[ . 1 . 2]" 1
298 1 65 ARG HA 1 66 ILE HG12 5.500 . 5.550 5.468 5.316 5.552 0.002 2 0 "[ . 1 . 2]" 1
299 1 65 ARG H 1 65 ARG HB3 3.360 . 3.390 2.486 2.172 2.757 . 0 0 "[ . 1 . 2]" 1
300 1 65 ARG H 1 65 ARG HB2 3.610 . 3.650 2.494 2.139 2.724 . 0 0 "[ . 1 . 2]" 1
301 1 62 CYS HA 1 65 ARG HB2 4.250 . 4.290 3.420 2.552 4.019 . 0 0 "[ . 1 . 2]" 1
302 1 65 ARG H 1 65 ARG HD2 5.500 . 5.550 4.823 4.370 5.264 . 0 0 "[ . 1 . 2]" 1
303 1 65 ARG H 1 65 ARG HD3 5.500 . 5.550 5.172 4.705 5.616 0.066 15 0 "[ . 1 . 2]" 1
304 1 65 ARG HB3 1 65 ARG HD2 4.110 . 4.150 2.895 2.198 3.293 . 0 0 "[ . 1 . 2]" 1
305 1 65 ARG HB3 1 65 ARG HD3 4.110 . 4.150 2.905 2.360 3.788 . 0 0 "[ . 1 . 2]" 1
306 1 65 ARG H 1 65 ARG HG2 4.590 . 4.640 4.416 4.167 4.588 . 0 0 "[ . 1 . 2]" 1
307 1 65 ARG H 1 65 ARG HG3 4.590 . 4.640 4.415 4.151 4.537 . 0 0 "[ . 1 . 2]" 1
308 1 65 ARG HA 1 65 ARG HG3 3.850 . 3.890 2.569 2.309 2.820 . 0 0 "[ . 1 . 2]" 1
309 1 65 ARG HA 1 65 ARG HG2 3.850 . 3.890 3.188 3.009 3.460 . 0 0 "[ . 1 . 2]" 1
310 1 65 ARG HG2 1 69 LEU HG 4.880 . 4.930 3.672 2.969 4.357 . 0 0 "[ . 1 . 2]" 1
311 1 65 ARG HG3 1 69 LEU HG 4.880 . 4.930 4.113 3.473 4.753 . 0 0 "[ . 1 . 2]" 1
312 1 67 GLU H 1 67 GLU HG2 4.170 . 4.210 2.378 2.028 3.633 . 0 0 "[ . 1 . 2]" 1
313 1 67 GLU H 1 67 GLU HG3 4.170 . 4.210 3.530 2.570 3.811 . 0 0 "[ . 1 . 2]" 1
314 1 67 GLU HG3 1 68 GLN H 5.110 . 5.160 4.305 1.834 5.165 0.005 8 0 "[ . 1 . 2]" 1
315 1 67 GLU HA 1 67 GLU HG3 3.980 . 4.020 3.683 3.044 3.877 . 0 0 "[ . 1 . 2]" 1
316 1 67 GLU HA 1 67 GLU HG2 3.980 . 4.020 3.197 2.470 3.913 . 0 0 "[ . 1 . 2]" 1
317 1 67 GLU HB2 1 95 ARG H 5.270 . 5.320 3.937 2.898 5.332 0.012 2 0 "[ . 1 . 2]" 1
318 1 67 GLU HB3 1 95 ARG H 5.270 . 5.320 3.279 1.817 4.745 . 0 0 "[ . 1 . 2]" 1
319 1 68 GLN H 1 68 GLN HB2 3.200 . 3.230 2.492 2.366 2.607 . 0 0 "[ . 1 . 2]" 1
320 1 68 GLN H 1 68 GLN HG2 4.030 . 4.070 2.853 2.170 3.767 . 0 0 "[ . 1 . 2]" 1
321 1 68 GLN H 1 68 GLN HG3 4.030 . 4.070 3.071 2.110 3.823 . 0 0 "[ . 1 . 2]" 1
322 1 69 LEU HB3 1 70 TRP H 4.580 . 4.630 3.070 2.914 3.244 . 0 0 "[ . 1 . 2]" 1
323 1 69 LEU HB2 1 70 TRP H 4.580 . 4.630 2.141 2.018 2.236 . 0 0 "[ . 1 . 2]" 1
324 1 69 LEU H 1 69 LEU HG 4.100 . 4.140 2.943 2.763 3.186 . 0 0 "[ . 1 . 2]" 1
325 1 69 LEU HG 1 70 TRP H 4.920 . 4.970 4.253 3.968 4.446 . 0 0 "[ . 1 . 2]" 1
326 1 68 GLN H 1 69 LEU HG 5.080 . 5.130 4.112 3.671 4.470 . 0 0 "[ . 1 . 2]" 1
327 1 68 GLN H 1 69 LEU MD1 5.500 . 5.550 5.137 4.935 5.379 . 0 0 "[ . 1 . 2]" 1
328 1 68 GLN H 1 69 LEU MD2 5.500 . 5.550 5.015 4.215 5.390 . 0 0 "[ . 1 . 2]" 1
329 1 69 LEU H 1 69 LEU MD1 4.890 . 4.940 4.004 3.892 4.081 . 0 0 "[ . 1 . 2]" 1
330 1 69 LEU H 1 69 LEU MD2 4.890 . 4.940 3.722 3.308 3.975 . 0 0 "[ . 1 . 2]" 1
331 1 69 LEU MD1 1 70 TRP H 4.810 . 4.860 4.139 3.981 4.218 . 0 0 "[ . 1 . 2]" 1
332 1 69 LEU MD2 1 70 TRP H 4.810 . 4.860 4.499 4.396 4.542 . 0 0 "[ . 1 . 2]" 1
333 1 70 TRP HB2 1 71 THR H 5.060 . 5.110 3.376 2.238 3.883 . 0 0 "[ . 1 . 2]" 1
334 1 71 THR H 1 71 THR HB 3.820 . 3.860 2.747 2.570 3.526 . 0 0 "[ . 1 . 2]" 1
335 1 71 THR HB 1 72 ASP H 3.980 . 4.020 3.468 3.351 4.019 . 0 0 "[ . 1 . 2]" 1
336 1 71 THR H 1 71 THR MG 3.710 . 3.750 3.685 2.751 3.767 0.017 19 0 "[ . 1 . 2]" 1
337 1 71 THR MG 1 72 ASP H 4.460 . 4.500 4.201 4.083 4.360 . 0 0 "[ . 1 . 2]" 1
338 1 71 THR HA 1 71 THR MG 3.140 . 3.170 2.281 2.201 2.356 . 0 0 "[ . 1 . 2]" 1
339 1 69 LEU H 1 72 ASP HA 4.720 . 4.770 4.778 4.617 4.800 0.030 12 0 "[ . 1 . 2]" 1
340 1 72 ASP H 1 72 ASP HB2 3.730 . 3.770 3.184 2.308 3.613 . 0 0 "[ . 1 . 2]" 1
341 1 68 GLN HA 1 72 ASP HB3 4.830 . 4.880 3.229 2.140 4.306 . 0 0 "[ . 1 . 2]" 1
342 1 68 GLN HA 1 72 ASP HB2 4.830 . 4.880 2.846 2.144 3.453 . 0 0 "[ . 1 . 2]" 1
343 1 72 ASP HB2 1 94 VAL MG1 5.500 . 5.550 5.141 4.262 5.590 0.040 2 0 "[ . 1 . 2]" 1
344 1 72 ASP HB3 1 94 VAL MG1 5.500 . 5.550 5.521 5.036 5.567 0.017 10 0 "[ . 1 . 2]" 1
345 1 75 PRO HA 1 76 ALA MB 4.590 . 4.640 4.436 4.338 4.509 . 0 0 "[ . 1 . 2]" 1
346 1 74 VAL HA 1 75 PRO HD3 3.840 . 3.880 1.943 1.812 2.471 . 0 0 "[ . 1 . 2]" 1
347 1 76 ALA MB 1 77 SER HB2 5.500 . 5.550 5.099 4.445 5.562 0.012 14 0 "[ . 1 . 2]" 1
348 1 76 ALA MB 1 77 SER HB3 5.500 . 5.550 5.049 4.496 5.563 0.013 15 0 "[ . 1 . 2]" 1
349 1 76 ALA MB 1 77 SER HA 4.200 . 4.240 3.940 3.883 4.034 . 0 0 "[ . 1 . 2]" 1
350 1 76 ALA H 1 76 ALA MB 3.350 . 3.380 2.227 2.219 2.238 . 0 0 "[ . 1 . 2]" 1
351 1 76 ALA MB 1 77 SER H 4.320 . 4.360 2.969 2.863 3.149 . 0 0 "[ . 1 . 2]" 1
352 1 78 VAL HA 1 81 HIS HB2 4.860 . 4.910 3.791 2.670 4.913 0.003 17 0 "[ . 1 . 2]" 1
353 1 78 VAL HA 1 78 VAL MG2 3.280 . 3.310 2.373 2.337 2.424 . 0 0 "[ . 1 . 2]" 1
354 1 78 VAL MG1 1 79 ARG H 4.670 . 4.720 2.079 1.798 2.305 0.002 19 0 "[ . 1 . 2]" 1
355 1 79 ARG HA 1 80 GLU H 3.500 . 3.540 3.485 3.418 3.542 0.002 11 0 "[ . 1 . 2]" 1
356 1 79 ARG HA 1 82 LEU H 3.760 . 3.800 3.343 3.006 3.805 0.005 5 0 "[ . 1 . 2]" 1
357 1 78 VAL MG1 1 79 ARG HA 3.980 . 4.020 3.270 3.098 3.496 . 0 0 "[ . 1 . 2]" 1
358 1 78 VAL MG2 1 79 ARG HA 4.530 . 4.580 3.628 3.353 3.874 . 0 0 "[ . 1 . 2]" 1
359 1 79 ARG H 1 79 ARG HB3 4.010 . 4.050 3.499 2.608 3.623 . 0 0 "[ . 1 . 2]" 1
360 1 79 ARG HB3 1 80 GLU H 4.550 . 4.600 3.807 3.470 4.144 . 0 0 "[ . 1 . 2]" 1
361 1 78 VAL MG1 1 79 ARG HG2 4.270 . 4.310 2.842 1.978 4.328 0.018 10 0 "[ . 1 . 2]" 1
362 1 78 VAL MG1 1 79 ARG HG3 4.270 . 4.310 3.027 2.022 4.316 0.006 19 0 "[ . 1 . 2]" 1
363 1 79 ARG HA 1 79 ARG HG3 3.950 . 3.990 3.355 2.452 3.825 . 0 0 "[ . 1 . 2]" 1
364 1 79 ARG HA 1 79 ARG HG2 3.950 . 3.990 2.901 2.486 3.933 . 0 0 "[ . 1 . 2]" 1
365 1 78 VAL MG1 1 79 ARG HD2 5.500 . 5.550 3.993 1.787 5.090 0.013 10 0 "[ . 1 . 2]" 1
366 1 78 VAL MG1 1 79 ARG HD3 5.500 . 5.550 4.089 2.667 5.268 . 0 0 "[ . 1 . 2]" 1
367 1 79 ARG HA 1 79 ARG HD2 5.420 . 5.470 3.909 2.122 5.494 0.024 19 0 "[ . 1 . 2]" 1
368 1 79 ARG HA 1 79 ARG HD3 5.420 . 5.470 4.106 1.927 5.485 0.015 8 0 "[ . 1 . 2]" 1
369 1 82 LEU HA 1 82 LEU MD2 4.540 . 4.590 2.675 1.883 3.855 . 0 0 "[ . 1 . 2]" 1
370 1 79 ARG HA 1 82 LEU HB2 4.820 . 4.870 3.080 2.145 4.295 . 0 0 "[ . 1 . 2]" 1
371 1 79 ARG HA 1 82 LEU HB3 4.820 . 4.870 3.802 2.389 4.877 0.007 2 0 "[ . 1 . 2]" 1
372 1 82 LEU HA 1 82 LEU MD1 4.540 . 4.590 2.929 1.873 3.894 . 0 0 "[ . 1 . 2]" 1
373 1 79 ARG HA 1 82 LEU MD1 5.500 . 5.550 3.987 1.978 5.557 0.007 17 0 "[ . 1 . 2]" 1
374 1 79 ARG HA 1 82 LEU MD2 5.500 . 5.550 4.185 2.758 5.525 . 0 0 "[ . 1 . 2]" 1
375 1 90 ILE HA 1 90 ILE HG12 4.020 . 4.060 3.117 2.518 3.770 . 0 0 "[ . 1 . 2]" 1
376 1 90 ILE HA 1 90 ILE HG13 4.020 . 4.060 3.469 3.077 3.807 . 0 0 "[ . 1 . 2]" 1
377 1 90 ILE HA 1 90 ILE MG 3.330 . 3.360 2.348 2.204 2.416 . 0 0 "[ . 1 . 2]" 1
378 1 90 ILE HB 1 91 ASP H 4.440 . 4.480 4.099 2.245 4.481 0.001 15 0 "[ . 1 . 2]" 1
379 1 90 ILE H 1 90 ILE HB 3.830 . 3.870 3.173 2.520 3.750 . 0 0 "[ . 1 . 2]" 1
380 1 90 ILE H 1 90 ILE MD 4.860 . 4.910 3.722 3.178 4.312 . 0 0 "[ . 1 . 2]" 1
381 1 90 ILE HA 1 90 ILE MD 4.250 . 4.290 3.731 2.051 4.212 . 0 0 "[ . 1 . 2]" 1
382 1 90 ILE HB 1 90 ILE MD 3.340 . 3.370 2.572 2.421 3.251 . 0 0 "[ . 1 . 2]" 1
383 1 90 ILE MG 1 91 ASP H 4.030 . 4.070 3.692 2.543 4.099 0.029 8 0 "[ . 1 . 2]" 1
384 1 90 ILE H 1 90 ILE MG 3.980 . 4.020 3.374 2.308 4.008 . 0 0 "[ . 1 . 2]" 1
385 1 90 ILE H 1 90 ILE HG13 4.230 . 4.270 2.848 2.132 4.038 . 0 0 "[ . 1 . 2]" 1
386 1 92 TYR HA 1 92 TYR HD1 4.650 . 4.700 3.302 2.189 4.313 . 0 0 "[ . 1 . 2]" 1
387 1 92 TYR HA 1 92 TYR HD2 5.060 . 5.110 4.205 3.040 4.650 . 0 0 "[ . 1 . 2]" 1
388 1 94 VAL HB 1 95 ARG H 4.490 . 4.530 4.298 3.993 4.555 0.025 1 0 "[ . 1 . 2]" 1
389 1 94 VAL HA 1 95 ARG H 2.800 . 2.830 2.376 2.110 2.895 0.065 20 0 "[ . 1 . 2]" 1
390 1 94 VAL HA 1 94 VAL MG2 3.200 . 3.230 2.384 2.315 2.458 . 0 0 "[ . 1 . 2]" 1
391 1 94 VAL HA 1 94 VAL MG1 3.700 . 3.740 3.226 3.206 3.239 . 0 0 "[ . 1 . 2]" 1
392 1 94 VAL H 1 94 VAL MG1 3.260 . 3.290 2.070 1.843 3.267 . 0 0 "[ . 1 . 2]" 1
393 1 74 VAL HB 1 94 VAL MG1 2.670 . 2.700 2.394 1.847 2.713 0.013 10 0 "[ . 1 . 2]" 1
394 1 39 VAL H 1 66 ILE MD 4.820 . 4.870 4.236 3.785 4.864 . 0 0 "[ . 1 . 2]" 1
395 1 66 ILE MD 1 67 GLU H 4.500 . 4.540 3.893 3.737 4.036 . 0 0 "[ . 1 . 2]" 1
396 1 37 TYR HD2 1 66 ILE MD 5.330 . 5.380 5.123 3.931 5.389 0.009 17 0 "[ . 1 . 2]" 1
397 1 37 TYR HD1 1 66 ILE MD 5.500 . 5.550 5.122 4.323 5.550 0.000 11 0 "[ . 1 . 2]" 1
398 1 29 VAL HA 1 66 ILE MD 4.640 . 4.690 4.571 4.098 4.696 0.006 17 0 "[ . 1 . 2]" 1
399 1 63 LEU HA 1 66 ILE MD 3.550 . 3.590 2.518 2.349 2.750 . 0 0 "[ . 1 . 2]" 1
400 1 66 ILE HA 1 66 ILE MD 4.350 . 4.390 4.193 4.175 4.204 . 0 0 "[ . 1 . 2]" 1
401 1 37 TYR HB3 1 66 ILE MD 3.590 . 3.630 3.036 2.109 3.371 . 0 0 "[ . 1 . 2]" 1
402 1 37 TYR HB2 1 66 ILE MD 3.740 . 3.780 3.487 2.692 3.785 0.005 14 0 "[ . 1 . 2]" 1
403 1 66 ILE HB 1 66 ILE MD 3.100 . 3.130 2.412 2.361 2.464 . 0 0 "[ . 1 . 2]" 1
404 1 65 ARG H 1 66 ILE MG 5.020 . 5.070 4.557 4.153 4.741 . 0 0 "[ . 1 . 2]" 1
405 1 66 ILE MG 1 67 GLU H 4.290 . 4.330 4.076 3.942 4.173 . 0 0 "[ . 1 . 2]" 1
406 1 63 LEU HA 1 66 ILE MG 4.690 . 4.740 4.042 3.354 4.553 . 0 0 "[ . 1 . 2]" 1
407 1 37 TYR HB3 1 66 ILE MG 4.320 . 4.360 2.192 1.904 3.033 . 0 0 "[ . 1 . 2]" 1
408 1 37 TYR HB2 1 66 ILE MG 4.260 . 4.300 3.071 2.590 3.388 . 0 0 "[ . 1 . 2]" 1
409 1 66 ILE HB 1 67 GLU H 4.070 . 4.110 3.728 3.642 3.843 . 0 0 "[ . 1 . 2]" 1
410 1 74 VAL HA 1 75 PRO HD2 3.840 . 3.880 2.635 2.278 2.872 . 0 0 "[ . 1 . 2]" 1
411 1 74 VAL HA 1 94 VAL HB 4.570 . 4.620 3.792 2.430 4.604 . 0 0 "[ . 1 . 2]" 1
412 1 74 VAL HB 1 75 PRO HD2 5.030 . 5.080 4.020 1.815 4.365 . 0 0 "[ . 1 . 2]" 1
413 1 74 VAL HB 1 75 PRO HD3 5.030 . 5.080 4.138 3.303 4.964 . 0 0 "[ . 1 . 2]" 1
414 1 74 VAL MG1 1 75 PRO HD3 4.590 . 4.640 4.441 3.387 4.650 0.010 20 0 "[ . 1 . 2]" 1
415 1 74 VAL MG2 1 75 PRO HD3 4.590 . 4.640 3.089 2.819 4.129 . 0 0 "[ . 1 . 2]" 1
416 1 74 VAL MG1 1 75 PRO HD2 4.590 . 4.640 4.195 1.882 4.546 . 0 0 "[ . 1 . 2]" 1
417 1 74 VAL MG2 1 75 PRO HD2 4.590 . 4.640 2.211 1.950 3.025 . 0 0 "[ . 1 . 2]" 1
418 1 74 VAL H 1 74 VAL MG1 4.420 . 4.460 1.949 1.800 3.515 . 0 0 "[ . 1 . 2]" 1
419 1 74 VAL H 1 74 VAL MG2 4.420 . 4.460 3.699 2.426 3.865 . 0 0 "[ . 1 . 2]" 1
420 1 45 SER HA 1 46 LEU HB2 4.520 . 4.570 4.237 3.965 4.334 . 0 0 "[ . 1 . 2]" 1
421 1 45 SER HA 1 46 LEU HA 4.460 . 4.500 4.343 4.268 4.430 . 0 0 "[ . 1 . 2]" 1
422 1 66 ILE HA 1 68 GLN H 5.500 . 5.550 4.307 3.860 4.758 . 0 0 "[ . 1 . 2]" 1
423 1 66 ILE HA 1 69 LEU HB2 4.360 . 4.400 2.662 2.150 2.994 . 0 0 "[ . 1 . 2]" 1
424 1 66 ILE HA 1 69 LEU HB3 4.360 . 4.400 4.190 3.803 4.406 0.006 2 0 "[ . 1 . 2]" 1
425 1 66 ILE HA 1 69 LEU HG 4.150 . 4.190 3.123 1.939 3.890 . 0 0 "[ . 1 . 2]" 1
426 1 62 CYS HA 1 65 ARG H 3.930 . 3.970 3.561 3.319 3.907 . 0 0 "[ . 1 . 2]" 1
427 1 62 CYS HA 1 65 ARG HB3 3.560 . 3.600 3.108 2.774 3.367 . 0 0 "[ . 1 . 2]" 1
428 1 39 VAL MG1 1 62 CYS HA 4.570 . 4.620 3.838 3.591 4.187 . 0 0 "[ . 1 . 2]" 1
429 1 40 TRP HZ2 1 44 ARG HD2 4.950 . 5.000 4.304 3.327 5.000 0.000 17 0 "[ . 1 . 2]" 1
430 1 40 TRP HZ2 1 44 ARG HD3 4.950 . 5.000 3.417 2.716 4.869 . 0 0 "[ . 1 . 2]" 1
431 1 44 ARG H 1 44 ARG HD3 5.500 . 5.550 4.831 3.151 5.296 . 0 0 "[ . 1 . 2]" 1
432 1 44 ARG H 1 44 ARG HD2 5.500 . 5.550 4.550 2.072 5.423 . 0 0 "[ . 1 . 2]" 1
433 1 41 MET H 1 44 ARG HD2 5.500 . 5.550 4.458 3.277 5.551 0.001 9 0 "[ . 1 . 2]" 1
434 1 41 MET H 1 44 ARG HD3 5.500 . 5.550 4.375 3.275 5.539 . 0 0 "[ . 1 . 2]" 1
435 1 40 TRP HE1 1 44 ARG HD3 4.780 . 4.830 3.353 1.890 4.832 0.002 12 0 "[ . 1 . 2]" 1
436 1 40 TRP HE1 1 44 ARG HD2 4.780 . 4.830 4.061 2.684 4.838 0.008 9 0 "[ . 1 . 2]" 1
437 1 44 ARG H 1 44 ARG HG2 5.500 . 5.550 3.802 2.016 4.555 . 0 0 "[ . 1 . 2]" 1
438 1 44 ARG H 1 44 ARG HG3 5.500 . 5.550 3.781 2.448 4.778 . 0 0 "[ . 1 . 2]" 1
439 1 44 ARG H 1 44 ARG HB2 3.920 . 3.960 2.974 2.133 3.959 . 0 0 "[ . 1 . 2]" 1
440 1 65 ARG H 1 66 ILE HG12 4.510 . 4.560 4.011 3.879 4.121 . 0 0 "[ . 1 . 2]" 1
441 1 29 VAL MG1 1 66 ILE HG12 4.870 . 4.920 4.476 3.678 4.927 0.007 9 0 "[ . 1 . 2]" 1
442 1 29 VAL MG2 1 66 ILE HG12 4.870 . 4.920 3.707 3.346 4.108 . 0 0 "[ . 1 . 2]" 1
443 1 65 ARG H 1 66 ILE HG13 5.000 . 5.050 5.056 5.046 5.063 0.013 8 0 "[ . 1 . 2]" 1
444 1 81 HIS HB2 1 82 LEU H 4.630 . 4.680 3.783 2.449 4.376 . 0 0 "[ . 1 . 2]" 1
445 1 81 HIS HB3 1 82 LEU H 4.630 . 4.680 3.190 2.422 3.867 . 0 0 "[ . 1 . 2]" 1
446 1 78 VAL HA 1 81 HIS HB3 4.860 . 4.910 3.714 2.753 4.792 . 0 0 "[ . 1 . 2]" 1
447 1 47 PRO HD2 1 50 TRP HD1 4.540 . 4.590 3.729 3.076 4.575 . 0 0 "[ . 1 . 2]" 1
448 1 47 PRO HB2 1 50 TRP HD1 4.230 . 4.270 3.011 1.874 3.885 . 0 0 "[ . 1 . 2]" 1
449 1 40 TRP HZ2 1 47 PRO HD2 5.500 . 5.550 5.206 4.408 5.563 0.013 10 0 "[ . 1 . 2]" 1
450 1 31 ARG HB3 1 37 TYR HD1 3.900 . 3.940 3.048 2.293 3.374 . 0 0 "[ . 1 . 2]" 1
451 1 37 TYR HB3 1 37 TYR HE1 5.030 . 5.080 4.828 4.759 4.913 . 0 0 "[ . 1 . 2]" 1
452 1 31 ARG HB3 1 37 TYR HE1 4.590 . 4.640 4.167 2.982 4.644 0.004 14 0 "[ . 1 . 2]" 1
453 1 45 SER HA 1 46 LEU H 2.640 . 2.670 2.181 2.072 2.339 . 0 0 "[ . 1 . 2]" 1
454 1 46 LEU H 1 47 PRO HD2 4.980 . 5.030 4.959 4.724 5.045 0.015 18 0 "[ . 1 . 2]" 1
455 1 46 LEU H 1 46 LEU HB2 2.770 . 2.800 2.293 2.162 2.666 . 0 0 "[ . 1 . 2]" 1
456 1 12 LEU H 1 12 LEU MD1 5.500 . 5.550 4.121 3.555 4.777 . 0 0 "[ . 1 . 2]" 1
457 1 12 LEU H 1 12 LEU MD2 5.500 . 5.550 3.735 1.794 4.906 0.006 10 0 "[ . 1 . 2]" 1
458 1 12 LEU MD1 1 13 GLU H 5.500 . 5.550 3.927 2.243 5.325 . 0 0 "[ . 1 . 2]" 1
459 1 12 LEU MD2 1 13 GLU H 5.500 . 5.550 3.855 2.850 4.694 . 0 0 "[ . 1 . 2]" 1
460 1 15 GLN HA 1 16 THR H 3.430 . 3.460 2.455 2.120 3.479 0.019 17 0 "[ . 1 . 2]" 1
461 1 16 THR H 1 16 THR HB 4.180 . 4.220 3.107 2.607 3.695 . 0 0 "[ . 1 . 2]" 1
462 1 15 GLN HG2 1 16 THR H 5.500 . 5.550 4.786 3.995 5.287 . 0 0 "[ . 1 . 2]" 1
463 1 15 GLN HG3 1 16 THR H 5.500 . 5.550 4.868 2.672 5.310 . 0 0 "[ . 1 . 2]" 1
464 1 15 GLN HB2 1 16 THR H 5.140 . 5.190 3.813 1.969 4.487 . 0 0 "[ . 1 . 2]" 1
465 1 15 GLN HB3 1 16 THR H 5.140 . 5.190 3.820 2.586 4.485 . 0 0 "[ . 1 . 2]" 1
466 1 16 THR H 1 16 THR MG 4.380 . 4.420 2.972 1.879 4.076 . 0 0 "[ . 1 . 2]" 1
467 1 18 GLY H 1 19 PRO HD2 5.500 . 5.550 4.609 3.152 5.178 . 0 0 "[ . 1 . 2]" 1
468 1 18 GLY H 1 19 PRO HD3 5.500 . 5.550 4.409 2.032 5.157 . 0 0 "[ . 1 . 2]" 1
469 1 16 THR HB 1 17 GLN H 4.460 . 4.500 3.932 2.312 4.513 0.013 3 0 "[ . 1 . 2]" 1
470 1 15 GLN HB2 1 17 GLN H 5.190 . 5.240 4.356 2.640 5.249 0.009 6 0 "[ . 1 . 2]" 1
471 1 15 GLN HB3 1 17 GLN H 5.190 . 5.240 4.189 2.776 4.966 . 0 0 "[ . 1 . 2]" 1
472 1 16 THR MG 1 17 GLN H 5.240 . 5.290 3.684 1.981 4.258 . 0 0 "[ . 1 . 2]" 1
473 1 20 GLY H 1 21 SER H 4.780 . 4.830 3.874 2.673 4.556 . 0 0 "[ . 1 . 2]" 1
474 1 22 MET H 1 23 ASP H 4.370 . 4.410 3.187 1.972 4.353 . 0 0 "[ . 1 . 2]" 1
475 1 21 SER HB2 1 22 MET H 5.270 . 5.320 3.807 1.843 4.651 . 0 0 "[ . 1 . 2]" 1
476 1 21 SER HB3 1 22 MET H 5.270 . 5.320 3.586 2.090 4.504 . 0 0 "[ . 1 . 2]" 1
477 1 23 ASP H 1 23 ASP HB2 3.870 . 3.910 3.058 2.471 3.920 0.010 9 0 "[ . 1 . 2]" 1
478 1 23 ASP H 1 23 ASP HB3 3.870 . 3.910 3.106 2.377 3.911 0.001 18 0 "[ . 1 . 2]" 1
479 1 22 MET HB2 1 23 ASP H 4.610 . 4.660 4.246 3.405 4.515 . 0 0 "[ . 1 . 2]" 1
480 1 22 MET HB3 1 23 ASP H 4.610 . 4.660 4.299 3.641 4.563 . 0 0 "[ . 1 . 2]" 1
481 1 21 SER HB2 1 23 ASP H 5.500 . 5.550 4.811 3.546 5.551 0.001 19 0 "[ . 1 . 2]" 1
482 1 21 SER HB3 1 23 ASP H 5.500 . 5.550 4.661 2.831 5.555 0.005 20 0 "[ . 1 . 2]" 1
483 1 22 MET HA 1 23 ASP H 3.050 . 3.080 2.635 2.108 3.106 0.026 18 0 "[ . 1 . 2]" 1
484 1 24 ASP H 1 24 ASP HB3 3.460 . 3.490 2.881 2.405 3.534 0.044 6 0 "[ . 1 . 2]" 1
485 1 25 GLU H 1 25 GLU HG2 3.700 . 3.740 2.705 1.803 3.763 0.023 18 0 "[ . 1 . 2]" 1
486 1 25 GLU H 1 25 GLU HG3 3.700 . 3.740 3.305 2.058 3.750 0.010 4 0 "[ . 1 . 2]" 1
487 1 25 GLU HA 1 26 LEU H 2.760 . 2.790 2.351 2.144 2.666 . 0 0 "[ . 1 . 2]" 1
488 1 26 LEU H 1 26 LEU HB2 3.320 . 3.350 2.386 2.159 2.578 . 0 0 "[ . 1 . 2]" 1
489 1 26 LEU H 1 27 TYR H 4.570 . 4.620 4.540 4.407 4.597 . 0 0 "[ . 1 . 2]" 1
490 1 27 TYR H 1 27 TYR HD1 4.160 . 4.200 2.994 2.683 3.253 . 0 0 "[ . 1 . 2]" 1
491 1 26 LEU HA 1 27 TYR H 2.950 . 2.980 2.214 2.076 2.415 . 0 0 "[ . 1 . 2]" 1
492 1 27 TYR H 1 27 TYR HB3 3.920 . 3.960 3.686 3.621 3.755 . 0 0 "[ . 1 . 2]" 1
493 1 27 TYR H 1 27 TYR HB2 3.670 . 3.710 2.554 2.441 2.646 . 0 0 "[ . 1 . 2]" 1
494 1 26 LEU HB2 1 27 TYR H 4.090 . 4.130 3.929 3.384 4.134 0.004 1 0 "[ . 1 . 2]" 1
495 1 27 TYR H 1 56 PRO HB2 4.870 . 4.920 4.637 4.222 4.932 0.012 3 0 "[ . 1 . 2]" 1
496 1 26 LEU HB3 1 27 TYR H 3.670 . 3.710 2.729 2.121 3.023 . 0 0 "[ . 1 . 2]" 1
497 1 27 TYR H 1 56 PRO HB3 5.320 . 5.370 5.073 4.769 5.369 . 0 0 "[ . 1 . 2]" 1
498 1 28 PHE H 1 42 ASP H 4.960 . 5.010 3.818 3.189 4.730 . 0 0 "[ . 1 . 2]" 1
499 1 28 PHE H 1 28 PHE HD1 5.490 . 5.540 4.835 4.699 5.180 . 0 0 "[ . 1 . 2]" 1
500 1 28 PHE H 1 28 PHE HD2 5.500 . 5.550 4.352 3.457 4.697 . 0 0 "[ . 1 . 2]" 1
501 1 27 TYR HA 1 28 PHE H 3.250 . 3.280 2.245 2.190 2.333 . 0 0 "[ . 1 . 2]" 1
502 1 28 PHE H 1 28 PHE HB3 4.110 . 4.150 3.426 3.246 3.618 . 0 0 "[ . 1 . 2]" 1
503 1 28 PHE H 1 28 PHE HB2 3.620 . 3.660 2.432 2.334 2.564 . 0 0 "[ . 1 . 2]" 1
504 1 27 TYR HB2 1 28 PHE H 4.260 . 4.300 4.028 3.844 4.127 . 0 0 "[ . 1 . 2]" 1
505 1 28 PHE H 1 29 VAL H 4.810 . 4.860 4.476 4.419 4.516 . 0 0 "[ . 1 . 2]" 1
506 1 28 PHE HD1 1 29 VAL H 5.500 . 5.550 2.255 1.854 2.925 . 0 0 "[ . 1 . 2]" 1
507 1 28 PHE HD2 1 29 VAL H 5.500 . 5.550 5.486 5.250 5.560 0.010 1 0 "[ . 1 . 2]" 1
508 1 28 PHE HA 1 29 VAL H 3.190 . 3.220 2.385 2.268 2.461 . 0 0 "[ . 1 . 2]" 1
509 1 28 PHE HB3 1 29 VAL H 4.090 . 4.130 2.732 2.354 3.128 . 0 0 "[ . 1 . 2]" 1
510 1 28 PHE HB2 1 29 VAL H 4.630 . 4.680 4.020 3.746 4.243 . 0 0 "[ . 1 . 2]" 1
511 1 29 VAL H 1 53 VAL HB 5.230 . 5.280 4.887 3.856 5.253 . 0 0 "[ . 1 . 2]" 1
512 1 29 VAL H 1 39 VAL MG1 5.240 . 5.290 4.550 4.344 4.761 . 0 0 "[ . 1 . 2]" 1
513 1 30 VAL H 1 39 VAL HA 4.270 . 4.310 2.730 2.535 2.938 . 0 0 "[ . 1 . 2]" 1
514 1 29 VAL HA 1 30 VAL H 3.350 . 3.380 2.259 2.188 2.338 . 0 0 "[ . 1 . 2]" 1
515 1 30 VAL H 1 39 VAL MG1 4.800 . 4.850 3.935 3.767 4.167 . 0 0 "[ . 1 . 2]" 1
516 1 33 ASN H 1 34 GLU H 4.370 . 4.410 3.081 2.988 3.224 . 0 0 "[ . 1 . 2]" 1
517 1 32 ASN HB2 1 33 ASN H 3.900 . 3.940 3.058 2.980 3.145 . 0 0 "[ . 1 . 2]" 1
518 1 34 GLU H 1 35 GLY H 3.200 . 3.230 2.033 1.981 2.110 . 0 0 "[ . 1 . 2]" 1
519 1 34 GLU H 1 36 GLN H 4.380 . 4.420 4.143 3.731 4.330 . 0 0 "[ . 1 . 2]" 1
520 1 33 ASN HB2 1 34 GLU H 4.630 . 4.680 4.415 3.859 4.592 . 0 0 "[ . 1 . 2]" 1
521 1 34 GLU H 1 34 GLU HB2 3.960 . 4.000 3.730 3.688 3.752 . 0 0 "[ . 1 . 2]" 1
522 1 31 ARG HG3 1 35 GLY H 5.500 . 5.550 4.631 4.059 5.444 . 0 0 "[ . 1 . 2]" 1
523 1 35 GLY H 1 36 GLN H 3.180 . 3.210 2.867 2.518 3.004 . 0 0 "[ . 1 . 2]" 1
524 1 30 VAL H 1 38 SER H 3.920 . 3.960 3.026 2.793 3.216 . 0 0 "[ . 1 . 2]" 1
525 1 37 TYR HD1 1 38 SER H 4.890 . 4.940 2.994 2.666 3.190 . 0 0 "[ . 1 . 2]" 1
526 1 37 TYR HB3 1 38 SER H 4.030 . 4.070 2.984 2.231 3.297 . 0 0 "[ . 1 . 2]" 1
527 1 37 TYR HB2 1 38 SER H 4.450 . 4.490 4.149 3.664 4.331 . 0 0 "[ . 1 . 2]" 1
528 1 38 SER H 1 66 ILE MD 4.390 . 4.430 4.251 3.926 4.434 0.004 16 0 "[ . 1 . 2]" 1
529 1 39 VAL H 1 40 TRP H 5.110 . 5.160 4.460 4.344 4.486 . 0 0 "[ . 1 . 2]" 1
530 1 39 VAL HA 1 40 TRP H 3.260 . 3.290 2.332 2.111 2.462 . 0 0 "[ . 1 . 2]" 1
531 1 39 VAL MG2 1 40 TRP H 4.190 . 4.230 3.596 3.428 4.072 . 0 0 "[ . 1 . 2]" 1
532 1 30 VAL H 1 40 TRP H 4.990 . 5.040 4.345 3.857 4.730 . 0 0 "[ . 1 . 2]" 1
533 1 40 TRP HB2 1 41 MET H 5.430 . 5.480 4.088 3.876 4.314 . 0 0 "[ . 1 . 2]" 1
534 1 40 TRP HB3 1 41 MET H 5.430 . 5.480 3.960 3.608 4.252 . 0 0 "[ . 1 . 2]" 1
535 1 40 TRP H 1 41 MET H 5.220 . 5.270 4.312 4.188 4.418 . 0 0 "[ . 1 . 2]" 1
536 1 27 TYR HD2 1 41 MET H 5.030 . 5.080 4.133 3.672 4.701 . 0 0 "[ . 1 . 2]" 1
537 1 27 TYR HA 1 42 ASP H 3.620 . 3.660 2.362 1.836 3.198 . 0 0 "[ . 1 . 2]" 1
538 1 42 ASP HA 1 43 GLY H 2.990 . 3.020 2.322 2.166 2.668 . 0 0 "[ . 1 . 2]" 1
539 1 43 GLY H 1 44 ARG H 3.370 . 3.400 2.529 2.154 3.049 . 0 0 "[ . 1 . 2]" 1
540 1 40 TRP HE1 1 44 ARG H 5.230 . 5.280 4.319 3.551 5.289 0.009 10 0 "[ . 1 . 2]" 1
541 1 42 ASP HA 1 44 ARG H 4.180 . 4.220 3.191 2.902 3.468 . 0 0 "[ . 1 . 2]" 1
542 1 44 ARG H 1 44 ARG HB3 3.920 . 3.960 3.078 2.406 3.725 . 0 0 "[ . 1 . 2]" 1
543 1 45 SER H 1 46 LEU HA 5.500 . 5.550 5.317 4.588 5.560 0.010 16 0 "[ . 1 . 2]" 1
544 1 47 PRO HA 1 48 ALA H 2.640 . 2.670 2.255 2.146 2.471 . 0 0 "[ . 1 . 2]" 1
545 1 47 PRO HB3 1 48 ALA H 3.930 . 3.970 3.470 3.002 3.771 . 0 0 "[ . 1 . 2]" 1
546 1 48 ALA H 1 48 ALA MB 2.590 . 2.620 2.230 2.212 2.246 . 0 0 "[ . 1 . 2]" 1
547 1 48 ALA H 1 49 GLY H 4.660 . 4.710 4.535 4.470 4.566 . 0 0 "[ . 1 . 2]" 1
548 1 49 GLY H 1 50 TRP H 3.630 . 3.670 2.701 2.562 2.847 . 0 0 "[ . 1 . 2]" 1
549 1 48 ALA HA 1 49 GLY H 2.880 . 2.910 2.148 2.124 2.177 . 0 0 "[ . 1 . 2]" 1
550 1 48 ALA MB 1 49 GLY H 3.460 . 3.490 3.089 3.005 3.259 . 0 0 "[ . 1 . 2]" 1
551 1 50 TRP H 1 50 TRP HD1 4.050 . 4.090 2.298 2.040 2.516 . 0 0 "[ . 1 . 2]" 1
552 1 48 ALA HA 1 50 TRP H 4.080 . 4.120 3.582 3.471 3.740 . 0 0 "[ . 1 . 2]" 1
553 1 50 TRP H 1 50 TRP HB2 3.360 . 3.390 2.399 2.359 2.487 . 0 0 "[ . 1 . 2]" 1
554 1 50 TRP H 1 50 TRP HB3 3.640 . 3.680 3.616 3.595 3.657 . 0 0 "[ . 1 . 2]" 1
555 1 48 ALA MB 1 50 TRP H 4.690 . 4.740 4.538 4.458 4.610 . 0 0 "[ . 1 . 2]" 1
556 1 31 ARG H 1 51 GLU H 3.760 . 3.800 2.716 2.632 2.855 . 0 0 "[ . 1 . 2]" 1
557 1 50 TRP H 1 51 GLU H 4.870 . 4.920 4.602 4.556 4.641 . 0 0 "[ . 1 . 2]" 1
558 1 50 TRP HB2 1 51 GLU H 4.150 . 4.190 3.978 3.581 4.194 0.004 18 0 "[ . 1 . 2]" 1
559 1 50 TRP HB3 1 51 GLU H 3.880 . 3.920 2.835 2.357 3.176 . 0 0 "[ . 1 . 2]" 1
560 1 51 GLU H 1 51 GLU HB3 3.980 . 4.020 3.154 2.990 3.378 . 0 0 "[ . 1 . 2]" 1
561 1 46 LEU HB3 1 51 GLU H 5.500 . 5.550 5.156 4.583 5.554 0.004 14 0 "[ . 1 . 2]" 1
562 1 30 VAL MG1 1 51 GLU H 5.130 . 5.180 4.679 4.347 4.975 . 0 0 "[ . 1 . 2]" 1
563 1 52 THR H 1 52 THR HB 4.050 . 4.090 3.659 3.615 3.708 . 0 0 "[ . 1 . 2]" 1
564 1 51 GLU HB2 1 52 THR H 3.360 . 3.390 2.699 2.509 3.029 . 0 0 "[ . 1 . 2]" 1
565 1 30 VAL MG1 1 52 THR H 4.650 . 4.700 4.326 4.176 4.518 . 0 0 "[ . 1 . 2]" 1
566 1 52 THR H 1 53 VAL H 4.800 . 4.850 4.516 4.490 4.544 . 0 0 "[ . 1 . 2]" 1
567 1 30 VAL HA 1 53 VAL H 3.810 . 3.850 3.553 3.023 3.807 . 0 0 "[ . 1 . 2]" 1
568 1 52 THR HB 1 53 VAL H 3.390 . 3.420 2.588 2.368 3.144 . 0 0 "[ . 1 . 2]" 1
569 1 28 PHE HB3 1 53 VAL H 4.520 . 4.570 3.134 2.396 3.522 . 0 0 "[ . 1 . 2]" 1
570 1 29 VAL HB 1 53 VAL H 5.500 . 5.550 3.663 3.339 4.033 . 0 0 "[ . 1 . 2]" 1
571 1 53 VAL H 1 53 VAL HB 3.900 . 3.940 3.700 3.020 3.934 . 0 0 "[ . 1 . 2]" 1
572 1 30 VAL MG1 1 53 VAL H 3.840 . 3.880 3.398 2.781 3.719 . 0 0 "[ . 1 . 2]" 1
573 1 52 THR MG 1 53 VAL H 3.780 . 3.820 3.559 3.432 3.751 . 0 0 "[ . 1 . 2]" 1
574 1 28 PHE HD1 1 53 VAL H 5.500 . 5.550 3.578 2.848 4.181 . 0 0 "[ . 1 . 2]" 1
575 1 28 PHE HD2 1 53 VAL H 5.500 . 5.550 5.564 5.558 5.584 0.034 18 0 "[ . 1 . 2]" 1
576 1 53 VAL HA 1 54 GLY H 2.730 . 2.760 2.350 2.208 2.502 . 0 0 "[ . 1 . 2]" 1
577 1 13 GLU HG2 1 54 GLY H 5.500 . 5.550 4.633 3.489 5.553 0.003 13 0 "[ . 1 . 2]" 1
578 1 13 GLU HG3 1 54 GLY H 5.500 . 5.550 4.501 3.429 5.558 0.008 6 0 "[ . 1 . 2]" 1
579 1 54 GLY H 1 55 GLU H 4.500 . 4.540 4.510 4.340 4.549 0.009 2 0 "[ . 1 . 2]" 1
580 1 54 GLY HA2 1 55 GLU H 3.240 . 3.270 2.751 2.507 3.275 0.005 3 0 "[ . 1 . 2]" 1
581 1 54 GLY HA3 1 55 GLU H 3.240 . 3.270 2.359 2.085 2.616 . 0 0 "[ . 1 . 2]" 1
582 1 55 GLU H 1 56 PRO HD3 4.980 . 5.030 4.854 4.410 5.043 0.013 4 0 "[ . 1 . 2]" 1
583 1 55 GLU H 1 55 GLU HB2 3.590 . 3.630 3.107 2.270 3.661 0.031 4 0 "[ . 1 . 2]" 1
584 1 55 GLU H 1 55 GLU HB3 3.590 . 3.630 2.772 2.292 3.652 0.022 1 0 "[ . 1 . 2]" 1
585 1 27 TYR H 1 57 ALA H 3.330 . 3.360 2.409 2.154 2.848 . 0 0 "[ . 1 . 2]" 1
586 1 57 ALA H 1 58 THR H 4.670 . 4.720 4.372 4.242 4.440 . 0 0 "[ . 1 . 2]" 1
587 1 56 PRO HA 1 57 ALA H 2.910 . 2.940 2.136 2.113 2.184 . 0 0 "[ . 1 . 2]" 1
588 1 27 TYR HB2 1 57 ALA H 4.960 . 5.010 3.885 3.549 4.179 . 0 0 "[ . 1 . 2]" 1
589 1 57 ALA H 1 57 ALA MB 3.260 . 3.290 2.751 2.603 2.888 . 0 0 "[ . 1 . 2]" 1
590 1 58 THR H 1 59 LYS H 5.050 . 5.100 4.626 4.586 4.651 . 0 0 "[ . 1 . 2]" 1
591 1 58 THR H 1 61 GLN H 4.300 . 4.340 4.209 3.934 4.344 0.004 15 0 "[ . 1 . 2]" 1
592 1 57 ALA MB 1 58 THR H 2.860 . 2.890 2.320 1.987 2.737 . 0 0 "[ . 1 . 2]" 1
593 1 27 TYR HD1 1 59 LYS H 4.660 . 4.710 3.371 2.613 4.149 . 0 0 "[ . 1 . 2]" 1
594 1 59 LYS H 1 59 LYS HB3 3.660 . 3.700 2.565 2.472 2.741 . 0 0 "[ . 1 . 2]" 1
595 1 59 LYS H 1 59 LYS HB2 3.600 . 3.640 2.454 2.278 2.584 . 0 0 "[ . 1 . 2]" 1
596 1 38 SER H 1 39 VAL H 5.150 . 5.200 4.385 4.328 4.426 . 0 0 "[ . 1 . 2]" 1
597 1 59 LYS H 1 60 GLN H 3.510 . 3.550 2.922 2.789 3.123 . 0 0 "[ . 1 . 2]" 1
598 1 60 GLN H 1 61 GLN H 3.410 . 3.440 2.815 2.692 2.912 . 0 0 "[ . 1 . 2]" 1
599 1 60 GLN H 1 60 GLN HG2 4.760 . 4.810 4.141 3.211 4.520 . 0 0 "[ . 1 . 2]" 1
600 1 60 GLN H 1 60 GLN HG3 4.760 . 4.810 3.843 1.943 4.504 . 0 0 "[ . 1 . 2]" 1
601 1 60 GLN H 1 60 GLN HB2 3.580 . 3.620 2.491 2.387 2.622 . 0 0 "[ . 1 . 2]" 1
602 1 60 GLN H 1 60 GLN HB3 3.580 . 3.620 2.908 2.340 3.613 . 0 0 "[ . 1 . 2]" 1
603 1 59 LYS HB3 1 60 GLN H 3.300 . 3.330 2.493 2.317 2.671 . 0 0 "[ . 1 . 2]" 1
604 1 59 LYS HB2 1 60 GLN H 3.900 . 3.940 3.824 3.585 3.922 . 0 0 "[ . 1 . 2]" 1
605 1 60 GLN H 1 63 LEU MD2 4.610 . 4.660 4.109 3.932 4.313 . 0 0 "[ . 1 . 2]" 1
606 1 61 GLN H 1 62 CYS H 3.250 . 3.280 2.516 2.420 2.801 . 0 0 "[ . 1 . 2]" 1
607 1 59 LYS H 1 61 GLN H 5.070 . 5.120 4.436 4.247 4.652 . 0 0 "[ . 1 . 2]" 1
608 1 59 LYS HA 1 61 GLN H 4.650 . 4.700 4.483 4.238 4.705 0.005 1 0 "[ . 1 . 2]" 1
609 1 60 GLN HB2 1 61 GLN H 3.900 . 3.940 3.419 2.187 3.939 . 0 0 "[ . 1 . 2]" 1
610 1 62 CYS H 1 62 CYS HB2 3.660 . 3.700 2.563 2.246 3.618 . 0 0 "[ . 1 . 2]" 1
611 1 62 CYS H 1 62 CYS HB3 3.660 . 3.700 2.940 2.617 3.595 . 0 0 "[ . 1 . 2]" 1
612 1 61 GLN HB3 1 62 CYS H 4.240 . 4.280 3.601 2.713 3.909 . 0 0 "[ . 1 . 2]" 1
613 1 63 LEU H 1 63 LEU MD2 3.410 . 3.440 3.254 3.160 3.308 . 0 0 "[ . 1 . 2]" 1
614 1 63 LEU H 1 63 LEU HB2 3.790 . 3.830 3.643 3.622 3.665 . 0 0 "[ . 1 . 2]" 1
615 1 63 LEU H 1 63 LEU HB3 3.310 . 3.340 2.707 2.553 2.872 . 0 0 "[ . 1 . 2]" 1
616 1 62 CYS HB3 1 63 LEU H 4.030 . 4.070 2.970 2.335 4.070 . 0 0 "[ . 1 . 2]" 1
617 1 62 CYS HB2 1 63 LEU H 4.030 . 4.070 3.380 2.556 3.732 . 0 0 "[ . 1 . 2]" 1
618 1 63 LEU H 1 64 GLN H 3.410 . 3.440 2.583 2.509 2.660 . 0 0 "[ . 1 . 2]" 1
619 1 63 LEU HB2 1 64 GLN H 4.050 . 4.090 3.771 3.557 3.942 . 0 0 "[ . 1 . 2]" 1
620 1 64 GLN H 1 64 GLN HB2 3.190 . 3.220 2.502 2.372 2.672 . 0 0 "[ . 1 . 2]" 1
621 1 65 ARG H 1 67 GLU H 4.120 . 4.160 4.096 3.851 4.169 0.009 14 0 "[ . 1 . 2]" 1
622 1 67 GLU H 1 67 GLU HB2 4.150 . 4.190 2.736 2.350 3.645 . 0 0 "[ . 1 . 2]" 1
623 1 67 GLU H 1 67 GLU HB3 4.150 . 4.190 3.344 2.564 3.613 . 0 0 "[ . 1 . 2]" 1
624 1 66 ILE HG13 1 67 GLU H 3.960 . 4.000 2.213 2.021 2.368 . 0 0 "[ . 1 . 2]" 1
625 1 64 GLN HA 1 68 GLN H 4.640 . 4.690 4.105 3.676 4.695 0.005 16 0 "[ . 1 . 2]" 1
626 1 67 GLU HG2 1 68 GLN H 5.110 . 5.160 4.017 2.260 4.894 . 0 0 "[ . 1 . 2]" 1
627 1 69 LEU H 1 69 LEU HB3 3.970 . 4.010 3.692 3.648 3.735 . 0 0 "[ . 1 . 2]" 1
628 1 69 LEU H 1 69 LEU HB2 3.970 . 4.010 2.504 2.425 2.617 . 0 0 "[ . 1 . 2]" 1
629 1 68 GLN HB2 1 69 LEU H 3.820 . 3.860 3.600 3.231 3.730 . 0 0 "[ . 1 . 2]" 1
630 1 66 ILE HA 1 69 LEU H 4.360 . 4.400 3.553 3.058 3.864 . 0 0 "[ . 1 . 2]" 1
631 1 68 GLN H 1 69 LEU H 3.450 . 3.480 2.637 2.422 2.761 . 0 0 "[ . 1 . 2]" 1
632 1 69 LEU H 1 70 TRP H 3.790 . 3.830 2.470 2.379 2.574 . 0 0 "[ . 1 . 2]" 1
633 1 70 TRP H 1 71 THR H 4.040 . 4.080 2.411 2.339 2.505 . 0 0 "[ . 1 . 2]" 1
634 1 71 THR H 1 72 ASP H 4.440 . 4.480 2.493 2.430 2.581 . 0 0 "[ . 1 . 2]" 1
635 1 70 TRP HB3 1 71 THR H 5.060 . 5.110 2.647 2.267 3.649 . 0 0 "[ . 1 . 2]" 1
636 1 72 ASP H 1 72 ASP HB3 3.730 . 3.770 2.363 2.171 2.692 . 0 0 "[ . 1 . 2]" 1
637 1 69 LEU H 1 72 ASP H 3.620 . 3.660 3.634 3.521 3.684 0.024 14 0 "[ . 1 . 2]" 1
638 1 75 PRO HA 1 76 ALA H 3.310 . 3.340 2.791 2.675 2.907 . 0 0 "[ . 1 . 2]" 1
639 1 75 PRO HB3 1 76 ALA H 4.620 . 4.670 2.770 2.468 3.243 . 0 0 "[ . 1 . 2]" 1
640 1 77 SER HB2 1 78 VAL H 5.240 . 5.290 3.749 2.783 4.317 . 0 0 "[ . 1 . 2]" 1
641 1 77 SER HB3 1 78 VAL H 5.240 . 5.290 3.756 2.867 4.286 . 0 0 "[ . 1 . 2]" 1
642 1 78 VAL H 1 78 VAL HB 3.670 . 3.710 2.549 2.462 2.623 . 0 0 "[ . 1 . 2]" 1
643 1 77 SER H 1 78 VAL H 4.860 . 4.910 2.776 2.672 2.857 . 0 0 "[ . 1 . 2]" 1
644 1 78 VAL H 1 79 ARG H 3.960 . 4.000 2.740 2.573 2.890 . 0 0 "[ . 1 . 2]" 1
645 1 79 ARG H 1 80 GLU H 4.400 . 4.440 2.529 2.422 2.755 . 0 0 "[ . 1 . 2]" 1
646 1 78 VAL HB 1 79 ARG H 4.140 . 4.180 3.944 3.845 4.051 . 0 0 "[ . 1 . 2]" 1
647 1 79 ARG H 1 79 ARG HB2 4.010 . 4.050 2.571 2.302 3.639 . 0 0 "[ . 1 . 2]" 1
648 1 79 ARG HB2 1 80 GLU H 4.550 . 4.600 2.937 2.494 4.081 . 0 0 "[ . 1 . 2]" 1
649 1 82 LEU MD1 1 83 ASN H 5.500 . 5.550 4.292 2.431 5.226 . 0 0 "[ . 1 . 2]" 1
650 1 82 LEU MD2 1 83 ASN H 5.500 . 5.550 4.356 3.305 5.580 0.030 5 0 "[ . 1 . 2]" 1
651 1 88 PRO HA 1 89 GLY H 3.530 . 3.570 2.755 2.161 3.567 . 0 0 "[ . 1 . 2]" 1
652 1 90 ILE H 1 90 ILE HG12 4.230 . 4.270 2.692 1.857 3.865 . 0 0 "[ . 1 . 2]" 1
653 1 91 ASP H 1 91 ASP HB2 3.860 . 3.900 3.221 2.386 3.912 0.012 11 0 "[ . 1 . 2]" 1
654 1 91 ASP H 1 91 ASP HB3 3.860 . 3.900 3.011 2.542 3.799 . 0 0 "[ . 1 . 2]" 1
655 1 90 ILE HA 1 91 ASP H 2.930 . 2.960 2.306 2.143 2.981 0.021 5 0 "[ . 1 . 2]" 1
656 1 90 ILE H 1 91 ASP H 4.680 . 4.730 3.869 2.503 4.558 . 0 0 "[ . 1 . 2]" 1
657 1 92 TYR HA 1 93 ALA H 3.080 . 3.110 2.410 2.137 3.078 . 0 0 "[ . 1 . 2]" 1
658 1 92 TYR HB2 1 93 ALA H 4.570 . 4.620 3.513 1.997 4.544 . 0 0 "[ . 1 . 2]" 1
659 1 92 TYR HB3 1 93 ALA H 4.570 . 4.620 3.509 1.809 4.623 0.003 8 0 "[ . 1 . 2]" 1
660 1 93 ALA H 1 93 ALA MB 3.090 . 3.120 2.477 2.212 3.025 . 0 0 "[ . 1 . 2]" 1
661 1 93 ALA HA 1 94 VAL H 3.030 . 3.060 2.723 2.162 3.203 0.143 12 0 "[ . 1 . 2]" 1
662 1 74 VAL HB 1 94 VAL H 4.160 . 4.200 3.626 3.009 4.207 0.007 20 0 "[ . 1 . 2]" 1
663 1 93 ALA MB 1 94 VAL H 3.830 . 3.870 2.131 1.794 3.590 0.006 10 0 "[ . 1 . 2]" 1
664 1 93 ALA MB 1 95 ARG H 5.430 . 5.480 4.525 2.582 5.504 0.024 12 0 "[ . 1 . 2]" 1
665 1 92 TYR H 1 92 TYR HB2 3.980 . 4.020 3.064 2.498 3.982 . 0 0 "[ . 1 . 2]" 1
666 1 92 TYR H 1 92 TYR HB3 3.980 . 4.020 3.405 2.504 3.919 . 0 0 "[ . 1 . 2]" 1
667 1 91 ASP HA 1 92 TYR H 3.140 . 3.170 2.453 2.137 3.194 0.024 9 0 "[ . 1 . 2]" 1
668 1 92 TYR H 1 92 TYR HD1 5.500 . 5.550 3.907 2.126 5.081 . 0 0 "[ . 1 . 2]" 1
669 1 92 TYR H 1 92 TYR HD2 5.500 . 5.550 3.694 2.158 4.807 . 0 0 "[ . 1 . 2]" 1
670 1 74 VAL H 1 74 VAL HB 4.120 . 4.160 2.863 2.452 3.628 . 0 0 "[ . 1 . 2]" 1
671 1 33 ASN HA 1 33 ASN HD22 5.130 . 5.180 4.488 3.773 5.157 . 0 0 "[ . 1 . 2]" 1
672 1 40 TRP HE1 1 46 LEU HA 4.040 . 4.080 3.952 3.473 4.085 0.005 8 0 "[ . 1 . 2]" 1
673 1 40 TRP HE1 1 47 PRO HD3 5.500 . 5.550 5.170 4.264 5.558 0.008 12 0 "[ . 1 . 2]" 1
674 1 40 TRP HE1 1 46 LEU MD2 5.030 . 5.080 3.212 2.761 4.812 . 0 0 "[ . 1 . 2]" 1
675 1 49 GLY HA3 1 50 TRP HE1 5.500 . 5.550 5.287 4.842 5.553 0.003 1 0 "[ . 1 . 2]" 1
676 1 50 TRP HB2 1 50 TRP HE1 5.040 . 5.090 4.870 4.818 4.946 . 0 0 "[ . 1 . 2]" 1
677 1 47 PRO HB2 1 50 TRP HE1 4.830 . 4.880 3.847 2.673 4.881 0.001 7 0 "[ . 1 . 2]" 1
678 1 12 LEU H 1 12 LEU QB 3.020 . 3.050 2.538 2.221 2.895 . 0 0 "[ . 1 . 2]" 1
679 1 12 LEU H 1 12 LEU QD 4.530 . 4.580 3.397 1.791 4.087 0.009 10 0 "[ . 1 . 2]" 1
680 1 12 LEU HA 1 12 LEU QD 3.600 . 3.640 2.103 1.890 3.397 . 0 0 "[ . 1 . 2]" 1
681 1 12 LEU QB 1 12 LEU QD 2.470 . 2.490 1.983 1.947 2.075 . 0 0 "[ . 1 . 2]" 1
682 1 12 LEU QB 1 13 GLU H 4.020 . 4.060 2.293 1.777 3.481 0.023 20 0 "[ . 1 . 2]" 1
683 1 12 LEU QD 1 53 VAL HA 3.550 . 3.590 3.150 1.965 3.605 0.015 5 0 "[ . 1 . 2]" 1
684 1 12 LEU QD 1 54 GLY H 3.530 . 3.570 2.769 1.825 3.572 0.002 5 0 "[ . 1 . 2]" 1
685 1 13 GLU H 1 13 GLU QG 4.110 . 4.150 2.955 1.906 4.035 . 0 0 "[ . 1 . 2]" 1
686 1 13 GLU QG 1 55 GLU H 3.720 . 3.760 3.449 2.651 3.805 0.045 3 0 "[ . 1 . 2]" 1
687 1 13 GLU QG 1 55 GLU QB 3.640 . 3.680 2.980 1.877 3.705 0.025 20 0 "[ . 1 . 2]" 1
688 1 14 ALA HA 1 15 GLN QB 5.220 . 5.270 4.676 4.166 5.277 0.007 18 0 "[ . 1 . 2]" 1
689 1 15 GLN HA 1 15 GLN QG 3.530 . 3.570 2.668 2.364 3.464 . 0 0 "[ . 1 . 2]" 1
690 1 15 GLN QB 1 16 THR H 4.370 . 4.410 3.271 1.959 3.917 . 0 0 "[ . 1 . 2]" 1
691 1 15 GLN QB 1 16 THR HA 5.120 . 5.170 4.392 3.992 4.857 . 0 0 "[ . 1 . 2]" 1
692 1 15 GLN QB 1 17 GLN H 4.330 . 4.370 3.643 2.442 4.384 0.014 2 0 "[ . 1 . 2]" 1
693 1 21 SER H 1 21 SER QB 3.640 . 3.680 2.683 2.238 3.381 . 0 0 "[ . 1 . 2]" 1
694 1 21 SER QB 1 22 MET H 4.480 . 4.520 3.171 1.823 4.025 . 0 0 "[ . 1 . 2]" 1
695 1 22 MET H 1 22 MET QB 3.570 . 3.610 2.744 2.266 3.382 . 0 0 "[ . 1 . 2]" 1
696 1 22 MET QB 1 23 ASP H 3.860 . 3.900 3.776 3.275 3.946 0.046 10 0 "[ . 1 . 2]" 1
697 1 23 ASP H 1 23 ASP QB 3.320 . 3.350 2.611 2.239 2.989 . 0 0 "[ . 1 . 2]" 1
698 1 23 ASP HA 1 24 ASP QB 5.020 . 5.070 4.504 3.741 5.109 0.039 16 0 "[ . 1 . 2]" 1
699 1 23 ASP QB 1 24 ASP H 3.810 . 3.850 2.754 1.802 3.903 0.053 9 0 "[ . 1 . 2]" 1
700 1 24 ASP H 1 24 ASP QB 2.870 . 2.900 2.434 2.206 2.864 . 0 0 "[ . 1 . 2]" 1
701 1 24 ASP QB 1 25 GLU H 3.690 . 3.730 2.830 1.840 3.697 . 0 0 "[ . 1 . 2]" 1
702 1 25 GLU H 1 25 GLU QB 3.580 . 3.620 2.534 2.297 3.387 . 0 0 "[ . 1 . 2]" 1
703 1 25 GLU HA 1 26 LEU QD 4.400 . 4.440 3.204 2.629 3.980 . 0 0 "[ . 1 . 2]" 1
704 1 25 GLU QB 1 27 TYR HD1 4.710 . 4.760 3.884 3.193 4.749 . 0 0 "[ . 1 . 2]" 1
705 1 25 GLU QB 1 27 TYR HE1 4.200 . 4.240 2.988 1.797 4.205 0.003 15 0 "[ . 1 . 2]" 1
706 1 25 GLU QG 1 26 LEU H 4.860 . 4.910 4.313 3.726 4.902 . 0 0 "[ . 1 . 2]" 1
707 1 26 LEU H 1 26 LEU QD 3.570 . 3.610 2.252 1.921 2.882 . 0 0 "[ . 1 . 2]" 1
708 1 26 LEU H 1 42 ASP QB 4.310 . 4.350 3.751 3.155 4.196 . 0 0 "[ . 1 . 2]" 1
709 1 26 LEU HA 1 26 LEU QD 3.380 . 3.410 2.260 1.846 2.852 . 0 0 "[ . 1 . 2]" 1
710 1 26 LEU HB3 1 26 LEU QD 2.980 . 3.010 2.335 2.147 2.593 . 0 0 "[ . 1 . 2]" 1
711 1 26 LEU HB3 1 42 ASP QB 4.420 . 4.460 3.037 2.568 4.140 . 0 0 "[ . 1 . 2]" 1
712 1 26 LEU HB3 1 56 PRO QG 5.350 . 5.400 4.524 3.967 5.063 . 0 0 "[ . 1 . 2]" 1
713 1 26 LEU QD 1 27 TYR H 4.280 . 4.320 3.548 3.012 4.069 . 0 0 "[ . 1 . 2]" 1
714 1 26 LEU QD 1 56 PRO HB2 3.090 . 3.120 2.398 1.791 3.130 0.010 4 0 "[ . 1 . 2]" 1
715 1 26 LEU QD 1 57 ALA H 3.990 . 4.030 3.581 2.971 4.045 0.015 18 0 "[ . 1 . 2]" 1
716 1 26 LEU QD 1 58 THR H 4.820 . 4.870 3.672 2.249 4.799 . 0 0 "[ . 1 . 2]" 1
717 1 27 TYR H 1 62 CYS QB 4.690 . 4.740 4.227 3.585 4.751 0.011 17 0 "[ . 1 . 2]" 1
718 1 27 TYR HB2 1 62 CYS QB 4.640 . 4.690 2.572 2.114 2.986 . 0 0 "[ . 1 . 2]" 1
719 1 27 TYR HB3 1 62 CYS QB 4.640 . 4.690 2.973 2.718 3.287 . 0 0 "[ . 1 . 2]" 1
720 1 27 TYR HE1 1 41 MET QG 4.430 . 4.470 3.305 2.802 4.389 . 0 0 "[ . 1 . 2]" 1
721 1 27 TYR HE2 1 41 MET QB 4.500 . 4.540 3.456 2.890 4.536 . 0 0 "[ . 1 . 2]" 1
722 1 27 TYR HE2 1 41 MET QG 5.340 . 5.390 4.546 2.965 5.191 . 0 0 "[ . 1 . 2]" 1
723 1 27 TYR HE2 1 59 LYS QD 4.380 . 4.420 3.142 2.723 4.029 . 0 0 "[ . 1 . 2]" 1
724 1 28 PHE H 1 40 TRP QB 4.850 . 4.900 3.590 3.212 3.842 . 0 0 "[ . 1 . 2]" 1
725 1 28 PHE HB3 1 29 VAL QG 5.440 . 5.490 4.460 4.211 4.682 . 0 0 "[ . 1 . 2]" 1
726 1 28 PHE HE1 1 56 PRO QG 4.620 . 4.670 4.161 3.820 4.322 . 0 0 "[ . 1 . 2]" 1
727 1 28 PHE HZ 1 56 PRO QG 4.110 . 4.150 2.979 2.421 3.245 . 0 0 "[ . 1 . 2]" 1
728 1 28 PHE HE2 1 56 PRO QG 4.780 . 4.830 3.613 3.123 3.881 . 0 0 "[ . 1 . 2]" 1
729 1 29 VAL H 1 29 VAL QG 3.180 . 3.210 2.464 2.158 2.664 . 0 0 "[ . 1 . 2]" 1
730 1 29 VAL HB 1 65 ARG QD 5.220 . 5.270 4.253 3.253 5.271 0.001 2 0 "[ . 1 . 2]" 1
731 1 29 VAL QG 1 30 VAL H 3.350 . 3.380 2.572 2.331 2.984 . 0 0 "[ . 1 . 2]" 1
732 1 29 VAL QG 1 30 VAL HA 4.800 . 4.850 3.594 3.452 3.922 . 0 0 "[ . 1 . 2]" 1
733 1 29 VAL QG 1 37 TYR HB2 5.000 . 5.050 3.733 3.081 4.000 . 0 0 "[ . 1 . 2]" 1
734 1 29 VAL QG 1 37 TYR HB3 3.950 . 3.990 2.438 2.087 2.672 . 0 0 "[ . 1 . 2]" 1
735 1 29 VAL QG 1 37 TYR HE1 3.730 . 3.770 3.148 2.962 3.504 . 0 0 "[ . 1 . 2]" 1
736 1 29 VAL QG 1 37 TYR HD1 3.290 . 3.320 2.146 1.812 2.519 . 0 0 "[ . 1 . 2]" 1
737 1 29 VAL QG 1 38 SER H 4.150 . 4.190 2.952 2.669 3.147 . 0 0 "[ . 1 . 2]" 1
738 1 29 VAL QG 1 38 SER QB 5.280 . 5.330 4.471 4.243 4.922 . 0 0 "[ . 1 . 2]" 1
739 1 29 VAL QG 1 39 VAL HA 4.750 . 4.800 3.293 3.098 3.586 . 0 0 "[ . 1 . 2]" 1
740 1 29 VAL QG 1 40 TRP H 5.090 . 5.140 4.534 4.337 4.782 . 0 0 "[ . 1 . 2]" 1
741 1 29 VAL QG 1 53 VAL H 4.300 . 4.340 3.977 3.849 4.265 . 0 0 "[ . 1 . 2]" 1
742 1 29 VAL QG 1 53 VAL HB 3.370 . 3.400 3.362 2.821 3.418 0.018 6 0 "[ . 1 . 2]" 1
743 1 29 VAL QG 1 62 CYS HA 3.370 . 3.400 3.284 2.864 3.424 0.024 7 0 "[ . 1 . 2]" 1
744 1 29 VAL QG 1 62 CYS QB 3.890 . 3.930 3.430 2.259 3.941 0.011 6 0 "[ . 1 . 2]" 1
745 1 29 VAL QG 1 63 LEU H 5.340 . 5.390 5.047 4.465 5.359 . 0 0 "[ . 1 . 2]" 1
746 1 29 VAL QG 1 65 ARG HB2 4.620 . 4.670 4.209 3.848 4.679 0.009 20 0 "[ . 1 . 2]" 1
747 1 29 VAL QG 1 65 ARG HB3 3.610 . 3.650 3.079 2.782 3.533 . 0 0 "[ . 1 . 2]" 1
748 1 29 VAL QG 1 65 ARG QG 3.400 . 3.430 3.346 2.566 3.443 0.013 5 0 "[ . 1 . 2]" 1
749 1 29 VAL QG 1 65 ARG QD 3.290 . 3.320 2.528 1.872 3.324 0.004 5 0 "[ . 1 . 2]" 1
750 1 29 VAL QG 1 66 ILE HA 5.320 . 5.370 3.918 3.504 4.257 . 0 0 "[ . 1 . 2]" 1
751 1 29 VAL QG 1 66 ILE HG12 4.240 . 4.280 3.527 3.125 3.869 . 0 0 "[ . 1 . 2]" 1
752 1 29 VAL QG 1 66 ILE HG13 4.830 . 4.880 4.569 4.172 4.793 . 0 0 "[ . 1 . 2]" 1
753 1 29 VAL QG 1 67 GLU H 5.440 . 5.490 5.359 5.189 5.497 0.007 9 0 "[ . 1 . 2]" 1
754 1 30 VAL HA 1 46 LEU QD 4.640 . 4.690 3.899 3.700 4.328 . 0 0 "[ . 1 . 2]" 1
755 1 30 VAL HB 1 46 LEU QD 4.680 . 4.730 2.481 2.010 3.026 . 0 0 "[ . 1 . 2]" 1
756 1 30 VAL MG1 1 40 TRP QB 3.150 . 3.180 1.876 1.792 2.029 0.008 19 0 "[ . 1 . 2]" 1
757 1 30 VAL MG1 1 46 LEU QD 2.740 . 2.770 1.829 1.789 2.129 0.011 10 0 "[ . 1 . 2]" 1
758 1 30 VAL MG2 1 38 SER QB 3.420 . 3.450 2.571 2.150 3.338 . 0 0 "[ . 1 . 2]" 1
759 1 30 VAL MG2 1 40 TRP QB 3.140 . 3.170 1.912 1.792 2.138 0.008 9 0 "[ . 1 . 2]" 1
760 1 31 ARG H 1 46 LEU QD 4.660 . 4.710 3.882 3.303 4.518 . 0 0 "[ . 1 . 2]" 1
761 1 31 ARG H 1 51 GLU QG 4.290 . 4.330 2.811 2.559 3.120 . 0 0 "[ . 1 . 2]" 1
762 1 31 ARG HB2 1 31 ARG QD 3.330 . 3.360 2.468 2.300 2.971 . 0 0 "[ . 1 . 2]" 1
763 1 31 ARG QD 1 35 GLY H 4.980 . 5.030 3.444 2.435 5.038 0.008 11 0 "[ . 1 . 2]" 1
764 1 31 ARG QD 1 37 TYR HE1 3.990 . 4.030 2.729 1.836 3.606 . 0 0 "[ . 1 . 2]" 1
765 1 32 ASN HB2 1 33 ASN QB 4.470 . 4.510 3.580 3.464 3.758 . 0 0 "[ . 1 . 2]" 1
766 1 32 ASN QD 1 34 GLU HB3 4.350 . 4.390 4.025 3.335 4.402 0.012 10 0 "[ . 1 . 2]" 1
767 1 32 ASN QD 1 34 GLU HG2 5.150 . 5.200 3.753 3.153 5.092 . 0 0 "[ . 1 . 2]" 1
768 1 33 ASN HA 1 33 ASN QD 4.500 . 4.540 3.766 2.760 4.104 . 0 0 "[ . 1 . 2]" 1
769 1 33 ASN QB 1 34 GLU H 4.040 . 4.080 3.695 3.592 4.062 . 0 0 "[ . 1 . 2]" 1
770 1 36 GLN H 1 36 GLN QB 3.210 . 3.240 2.521 2.269 2.882 . 0 0 "[ . 1 . 2]" 1
771 1 37 TYR HD2 1 69 LEU QD 4.600 . 4.650 4.258 3.242 4.658 0.008 15 0 "[ . 1 . 2]" 1
772 1 37 TYR HE2 1 69 LEU QD 4.400 . 4.440 3.966 2.974 4.458 0.018 20 0 "[ . 1 . 2]" 1
773 1 38 SER QB 1 39 VAL H 4.220 . 4.260 2.202 2.087 3.007 . 0 0 "[ . 1 . 2]" 1
774 1 38 SER QB 1 39 VAL MG2 4.420 . 4.460 3.831 3.688 4.467 0.007 15 0 "[ . 1 . 2]" 1
775 1 38 SER QB 1 66 ILE MD 5.340 . 5.390 4.658 4.189 5.031 . 0 0 "[ . 1 . 2]" 1
776 1 39 VAL HA 1 40 TRP QB 4.890 . 4.940 3.727 3.638 3.868 . 0 0 "[ . 1 . 2]" 1
777 1 39 VAL HB 1 62 CYS QB 4.580 . 4.630 3.229 2.869 3.558 . 0 0 "[ . 1 . 2]" 1
778 1 39 VAL MG1 1 62 CYS QB 3.070 . 3.100 2.339 1.878 2.595 . 0 0 "[ . 1 . 2]" 1
779 1 39 VAL MG2 1 59 LYS QD 4.220 . 4.260 3.006 2.257 4.265 0.005 15 0 "[ . 1 . 2]" 1
780 1 39 VAL MG2 1 62 CYS QB 4.520 . 4.570 3.666 3.273 4.324 . 0 0 "[ . 1 . 2]" 1
781 1 40 TRP H 1 40 TRP QB 3.520 . 3.560 2.657 2.429 2.761 . 0 0 "[ . 1 . 2]" 1
782 1 40 TRP QB 1 46 LEU QD 3.790 . 3.830 2.868 2.620 3.151 . 0 0 "[ . 1 . 2]" 1
783 1 40 TRP QB 1 50 TRP HE3 5.050 . 5.100 4.655 4.362 5.104 0.004 20 0 "[ . 1 . 2]" 1
784 1 40 TRP QB 1 52 THR MG 4.520 . 4.570 3.801 3.559 4.034 . 0 0 "[ . 1 . 2]" 1
785 1 40 TRP HD1 1 46 LEU QD 3.730 . 3.770 3.097 2.430 3.396 . 0 0 "[ . 1 . 2]" 1
786 1 40 TRP HE1 1 44 ARG QB 3.620 . 3.660 2.636 1.796 3.675 0.015 11 0 "[ . 1 . 2]" 1
787 1 40 TRP HE1 1 44 ARG QG 4.350 . 4.390 2.911 1.860 4.382 . 0 0 "[ . 1 . 2]" 1
788 1 40 TRP HE1 1 46 LEU QD 3.950 . 3.990 2.963 2.646 3.283 . 0 0 "[ . 1 . 2]" 1
789 1 40 TRP HZ2 1 44 ARG QB 4.480 . 4.520 3.223 1.783 4.459 0.017 9 0 "[ . 1 . 2]" 1
790 1 40 TRP HZ2 1 44 ARG QG 4.260 . 4.300 2.815 1.960 4.130 . 0 0 "[ . 1 . 2]" 1
791 1 40 TRP HZ2 1 44 ARG QD 4.340 . 4.380 3.223 2.662 4.387 0.007 19 0 "[ . 1 . 2]" 1
792 1 40 TRP HZ2 1 46 LEU QD 4.290 . 4.330 3.285 2.938 3.846 . 0 0 "[ . 1 . 2]" 1
793 1 40 TRP HH2 1 44 ARG QG 5.340 . 5.390 4.653 3.703 5.410 0.020 9 0 "[ . 1 . 2]" 1
794 1 41 MET H 1 41 MET QG 4.140 . 4.180 3.945 3.047 4.019 . 0 0 "[ . 1 . 2]" 1
795 1 41 MET H 1 44 ARG QD 4.660 . 4.710 3.713 3.185 4.437 . 0 0 "[ . 1 . 2]" 1
796 1 41 MET HA 1 41 MET QG 3.460 . 3.490 2.439 2.228 3.046 . 0 0 "[ . 1 . 2]" 1
797 1 41 MET QB 1 44 ARG QD 4.080 . 4.120 2.863 2.091 3.627 . 0 0 "[ . 1 . 2]" 1
798 1 41 MET QG 1 42 ASP H 3.280 . 3.310 2.810 2.361 3.321 0.011 16 0 "[ . 1 . 2]" 1
799 1 42 ASP H 1 42 ASP QB 3.380 . 3.410 2.274 2.220 2.409 . 0 0 "[ . 1 . 2]" 1
800 1 44 ARG H 1 44 ARG QB 3.430 . 3.460 2.594 2.094 3.257 . 0 0 "[ . 1 . 2]" 1
801 1 44 ARG H 1 44 ARG QG 4.690 . 4.740 3.278 1.986 4.149 . 0 0 "[ . 1 . 2]" 1
802 1 44 ARG QB 1 44 ARG QD 3.150 . 3.180 2.181 2.101 2.384 . 0 0 "[ . 1 . 2]" 1
803 1 45 SER QB 1 46 LEU H 4.210 . 4.250 2.956 2.455 3.444 . 0 0 "[ . 1 . 2]" 1
804 1 45 SER QB 1 46 LEU HB2 5.340 . 5.390 4.867 4.539 5.158 . 0 0 "[ . 1 . 2]" 1
805 1 46 LEU H 1 46 LEU QD 4.080 . 4.120 3.413 2.241 3.769 . 0 0 "[ . 1 . 2]" 1
806 1 46 LEU HA 1 46 LEU QD 3.320 . 3.350 1.934 1.805 2.083 . 0 0 "[ . 1 . 2]" 1
807 1 46 LEU HA 1 47 PRO QG 4.450 . 4.490 3.902 3.766 4.002 . 0 0 "[ . 1 . 2]" 1
808 1 46 LEU HB2 1 46 LEU QD 2.560 . 2.590 2.245 2.089 2.343 . 0 0 "[ . 1 . 2]" 1
809 1 46 LEU QD 1 47 PRO HD2 3.330 . 3.360 2.183 1.797 2.496 0.003 17 0 "[ . 1 . 2]" 1
810 1 46 LEU QD 1 47 PRO HD3 5.360 . 5.410 2.836 2.548 3.100 . 0 0 "[ . 1 . 2]" 1
811 1 46 LEU QD 1 50 TRP H 5.440 . 5.490 4.272 4.086 4.392 . 0 0 "[ . 1 . 2]" 1
812 1 46 LEU QD 1 50 TRP HB2 3.420 . 3.450 2.511 2.302 2.621 . 0 0 "[ . 1 . 2]" 1
813 1 46 LEU QD 1 50 TRP HB3 3.190 . 3.220 1.989 1.796 2.526 0.004 8 0 "[ . 1 . 2]" 1
814 1 46 LEU QD 1 50 TRP HD1 5.440 . 5.490 4.218 3.844 4.562 . 0 0 "[ . 1 . 2]" 1
815 1 46 LEU QD 1 50 TRP HH2 5.440 . 5.490 4.979 4.658 5.493 0.003 3 0 "[ . 1 . 2]" 1
816 1 46 LEU QD 1 51 GLU H 4.000 . 4.040 3.359 2.937 4.050 0.010 19 0 "[ . 1 . 2]" 1
817 1 46 LEU QD 1 52 THR H 4.110 . 4.150 3.819 3.323 4.148 . 0 0 "[ . 1 . 2]" 1
818 1 47 PRO QG 1 48 ALA H 4.710 . 4.760 4.457 3.931 4.711 . 0 0 "[ . 1 . 2]" 1
819 1 47 PRO QG 1 50 TRP HD1 4.420 . 4.460 3.023 2.194 4.071 . 0 0 "[ . 1 . 2]" 1
820 1 47 PRO QG 1 50 TRP HE1 4.910 . 4.960 3.121 2.676 3.861 . 0 0 "[ . 1 . 2]" 1
821 1 51 GLU H 1 51 GLU QG 3.630 . 3.670 2.280 2.005 2.674 . 0 0 "[ . 1 . 2]" 1
822 1 51 GLU QG 1 53 VAL MG2 4.340 . 4.380 3.129 2.112 3.679 . 0 0 "[ . 1 . 2]" 1
823 1 54 GLY QA 1 55 GLU H 2.670 . 2.700 2.205 2.049 2.292 . 0 0 "[ . 1 . 2]" 1
824 1 55 GLU H 1 55 GLU QB 2.900 . 2.930 2.504 2.173 2.926 . 0 0 "[ . 1 . 2]" 1
825 1 55 GLU QB 1 56 PRO HD2 3.830 . 3.870 3.250 2.255 3.871 0.001 3 0 "[ . 1 . 2]" 1
826 1 57 ALA H 1 62 CYS QB 4.660 . 4.710 4.168 3.573 4.719 0.009 10 0 "[ . 1 . 2]" 1
827 1 57 ALA MB 1 61 GLN QB 2.980 . 3.010 2.026 1.833 2.106 . 0 0 "[ . 1 . 2]" 1
828 1 57 ALA MB 1 61 GLN QG 4.240 . 4.280 2.826 2.157 3.631 . 0 0 "[ . 1 . 2]" 1
829 1 58 THR H 1 61 GLN QB 3.210 . 3.240 3.113 2.897 3.244 0.004 5 0 "[ . 1 . 2]" 1
830 1 58 THR H 1 61 GLN QG 4.780 . 4.830 3.603 2.980 4.342 . 0 0 "[ . 1 . 2]" 1
831 1 58 THR MG 1 60 GLN QE 4.110 . 4.150 3.603 2.766 4.159 0.009 1 0 "[ . 1 . 2]" 1
832 1 58 THR MG 1 61 GLN QG 3.520 . 3.560 2.254 1.894 3.129 . 0 0 "[ . 1 . 2]" 1
833 1 58 THR MG 1 61 GLN QE 5.340 . 5.390 3.842 1.793 5.074 0.007 7 0 "[ . 1 . 2]" 1
834 1 59 LYS H 1 59 LYS QD 4.380 . 4.420 4.199 3.948 4.397 . 0 0 "[ . 1 . 2]" 1
835 1 59 LYS HA 1 59 LYS QG 3.540 . 3.580 2.907 2.457 3.098 . 0 0 "[ . 1 . 2]" 1
836 1 59 LYS HA 1 62 CYS QB 3.910 . 3.950 2.785 2.261 3.954 0.004 16 0 "[ . 1 . 2]" 1
837 1 59 LYS HB3 1 59 LYS QD 3.590 . 3.630 3.132 2.333 3.342 . 0 0 "[ . 1 . 2]" 1
838 1 59 LYS QG 1 60 GLN H 4.580 . 4.630 3.485 3.101 3.804 . 0 0 "[ . 1 . 2]" 1
839 1 59 LYS QG 1 60 GLN HA 4.660 . 4.710 3.563 3.220 3.974 . 0 0 "[ . 1 . 2]" 1
840 1 59 LYS QD 1 60 GLN H 4.830 . 4.880 4.556 4.266 4.882 0.002 16 0 "[ . 1 . 2]" 1
841 1 59 LYS QD 1 63 LEU MD2 4.430 . 4.470 3.162 2.536 4.049 . 0 0 "[ . 1 . 2]" 1
842 1 60 GLN H 1 60 GLN QB 2.880 . 2.910 2.309 2.186 2.547 . 0 0 "[ . 1 . 2]" 1
843 1 60 GLN H 1 60 GLN QG 4.060 . 4.100 3.486 1.928 3.992 . 0 0 "[ . 1 . 2]" 1
844 1 60 GLN HA 1 60 GLN QG 3.110 . 3.140 2.481 2.404 2.617 . 0 0 "[ . 1 . 2]" 1
845 1 60 GLN QB 1 61 GLN H 3.370 . 3.400 2.519 2.161 2.714 . 0 0 "[ . 1 . 2]" 1
846 1 60 GLN QB 1 61 GLN HA 4.480 . 4.520 4.070 3.833 4.274 . 0 0 "[ . 1 . 2]" 1
847 1 60 GLN QB 1 63 LEU MD1 5.340 . 5.390 4.277 3.685 4.819 . 0 0 "[ . 1 . 2]" 1
848 1 60 GLN QB 1 63 LEU MD2 4.360 . 4.400 4.022 3.797 4.331 . 0 0 "[ . 1 . 2]" 1
849 1 60 GLN QG 1 63 LEU HG 4.660 . 4.710 4.320 3.973 4.720 0.010 1 0 "[ . 1 . 2]" 1
850 1 60 GLN QG 1 63 LEU MD2 3.980 . 4.020 3.683 3.289 4.023 0.003 5 0 "[ . 1 . 2]" 1
851 1 61 GLN H 1 61 GLN QB 3.430 . 3.460 2.346 2.000 2.542 . 0 0 "[ . 1 . 2]" 1
852 1 61 GLN H 1 61 GLN QG 3.130 . 3.160 2.502 2.067 3.184 0.024 1 0 "[ . 1 . 2]" 1
853 1 61 GLN HA 1 61 GLN QG 3.610 . 3.650 2.727 2.341 3.042 . 0 0 "[ . 1 . 2]" 1
854 1 61 GLN QB 1 62 CYS H 3.640 . 3.680 2.673 2.488 2.836 . 0 0 "[ . 1 . 2]" 1
855 1 61 GLN QG 1 62 CYS H 4.760 . 4.810 4.177 3.888 4.399 . 0 0 "[ . 1 . 2]" 1
856 1 61 GLN QG 1 64 GLN QE 4.720 . 4.770 4.241 3.644 4.774 0.004 14 0 "[ . 1 . 2]" 1
857 1 62 CYS H 1 62 CYS QB 3.000 . 3.030 2.327 2.155 2.629 . 0 0 "[ . 1 . 2]" 1
858 1 62 CYS HA 1 65 ARG QD 3.930 . 3.970 3.680 3.028 3.974 0.004 1 0 "[ . 1 . 2]" 1
859 1 62 CYS QB 1 63 LEU H 3.490 . 3.520 2.577 2.310 3.382 . 0 0 "[ . 1 . 2]" 1
860 1 63 LEU H 1 64 GLN QB 4.640 . 4.690 4.300 4.202 4.379 . 0 0 "[ . 1 . 2]" 1
861 1 63 LEU HB2 1 95 ARG QB 3.860 . 3.900 3.808 2.578 3.929 0.029 6 0 "[ . 1 . 2]" 1
862 1 63 LEU MD1 1 64 GLN QB 3.810 . 3.850 2.685 2.383 3.070 . 0 0 "[ . 1 . 2]" 1
863 1 63 LEU MD1 1 67 GLU QG 4.150 . 4.190 3.250 2.593 3.763 . 0 0 "[ . 1 . 2]" 1
864 1 63 LEU MD1 1 95 ARG QB 2.840 . 2.870 2.559 1.934 2.878 0.008 1 0 "[ . 1 . 2]" 1
865 1 63 LEU MD1 1 95 ARG QD 4.570 . 4.620 3.104 1.943 4.624 0.004 8 0 "[ . 1 . 2]" 1
866 1 64 GLN H 1 64 GLN QB 2.790 . 2.820 2.233 2.197 2.263 . 0 0 "[ . 1 . 2]" 1
867 1 64 GLN HA 1 68 GLN QG 3.980 . 4.020 3.539 3.025 4.031 0.011 2 0 "[ . 1 . 2]" 1
868 1 64 GLN QB 1 64 GLN QE 3.490 . 3.520 2.324 1.789 2.735 0.011 12 0 "[ . 1 . 2]" 1
869 1 64 GLN QB 1 65 ARG H 3.640 . 3.680 2.669 2.478 2.808 . 0 0 "[ . 1 . 2]" 1
870 1 64 GLN HG2 1 68 GLN QE 4.020 . 4.060 3.387 1.985 4.066 0.006 6 0 "[ . 1 . 2]" 1
871 1 64 GLN HG3 1 68 GLN QE 3.710 . 3.750 3.158 2.349 3.758 0.008 8 0 "[ . 1 . 2]" 1
872 1 65 ARG H 1 65 ARG QG 4.020 . 4.060 3.927 3.809 3.994 . 0 0 "[ . 1 . 2]" 1
873 1 65 ARG H 1 65 ARG QD 4.720 . 4.770 4.392 4.175 4.592 . 0 0 "[ . 1 . 2]" 1
874 1 65 ARG H 1 68 GLN QG 5.340 . 5.390 4.937 4.480 5.296 . 0 0 "[ . 1 . 2]" 1
875 1 65 ARG HA 1 65 ARG QD 4.840 . 4.890 4.048 3.813 4.246 . 0 0 "[ . 1 . 2]" 1
876 1 67 GLU H 1 67 GLU QB 3.490 . 3.520 2.437 2.319 2.580 . 0 0 "[ . 1 . 2]" 1
877 1 67 GLU H 1 67 GLU QG 3.350 . 3.380 2.295 2.015 2.520 . 0 0 "[ . 1 . 2]" 1
878 1 67 GLU HA 1 67 GLU QG 3.410 . 3.440 2.986 2.369 3.356 . 0 0 "[ . 1 . 2]" 1
879 1 67 GLU QB 1 95 ARG H 4.620 . 4.670 3.053 1.800 4.320 0.000 11 0 "[ . 1 . 2]" 1
880 1 67 GLU QG 1 68 GLN H 4.310 . 4.350 3.625 1.808 4.296 . 0 0 "[ . 1 . 2]" 1
881 1 68 GLN H 1 68 GLN QG 3.350 . 3.380 2.311 2.081 2.623 . 0 0 "[ . 1 . 2]" 1
882 1 68 GLN HA 1 68 GLN QG 3.560 . 3.600 2.707 2.364 3.082 . 0 0 "[ . 1 . 2]" 1
883 1 68 GLN HA 1 72 ASP QB 4.150 . 4.190 2.516 2.039 3.015 . 0 0 "[ . 1 . 2]" 1
884 1 68 GLN QG 1 69 LEU H 5.340 . 5.390 4.404 4.234 4.617 . 0 0 "[ . 1 . 2]" 1
885 1 69 LEU H 1 69 LEU QB 3.340 . 3.370 2.465 2.392 2.569 . 0 0 "[ . 1 . 2]" 1
886 1 69 LEU H 1 69 LEU QD 4.200 . 4.240 3.420 3.173 3.565 . 0 0 "[ . 1 . 2]" 1
887 1 69 LEU H 1 72 ASP QB 4.040 . 4.080 3.479 3.312 3.701 . 0 0 "[ . 1 . 2]" 1
888 1 69 LEU HA 1 69 LEU QD 3.010 . 3.040 1.980 1.917 2.072 . 0 0 "[ . 1 . 2]" 1
889 1 69 LEU HA 1 72 ASP QB 5.220 . 5.270 3.310 3.014 3.680 . 0 0 "[ . 1 . 2]" 1
890 1 69 LEU QB 1 69 LEU QD 2.780 . 2.810 1.966 1.951 1.990 . 0 0 "[ . 1 . 2]" 1
891 1 69 LEU QB 1 70 TRP H 3.990 . 4.030 2.101 1.991 2.183 . 0 0 "[ . 1 . 2]" 1
892 1 69 LEU QD 1 70 TRP H 4.100 . 4.140 3.824 3.728 3.883 . 0 0 "[ . 1 . 2]" 1
893 1 69 LEU QD 1 72 ASP QB 4.800 . 4.850 4.329 4.121 4.638 . 0 0 "[ . 1 . 2]" 1
894 1 70 TRP H 1 70 TRP QB 3.680 . 3.720 2.321 2.248 2.488 . 0 0 "[ . 1 . 2]" 1
895 1 70 TRP QB 1 71 THR H 4.400 . 4.440 2.351 2.209 2.538 . 0 0 "[ . 1 . 2]" 1
896 1 70 TRP QB 1 71 THR MG 5.040 . 5.090 4.640 2.924 4.958 . 0 0 "[ . 1 . 2]" 1
897 1 72 ASP QB 1 74 VAL QG 4.850 . 4.900 4.753 3.874 4.918 0.018 16 0 "[ . 1 . 2]" 1
898 1 74 VAL H 1 74 VAL QG 3.840 . 3.880 1.919 1.797 3.065 0.003 12 0 "[ . 1 . 2]" 1
899 1 74 VAL HA 1 75 PRO QD 3.340 . 3.370 1.866 1.793 2.194 0.007 1 0 "[ . 1 . 2]" 1
900 1 74 VAL HB 1 75 PRO QD 4.190 . 4.230 3.586 1.807 3.826 . 0 0 "[ . 1 . 2]" 1
901 1 74 VAL QG 1 75 PRO HA 4.330 . 4.370 3.853 3.663 4.017 . 0 0 "[ . 1 . 2]" 1
902 1 74 VAL QG 1 75 PRO HB2 4.690 . 4.740 4.201 3.883 4.653 . 0 0 "[ . 1 . 2]" 1
903 1 74 VAL QG 1 75 PRO HB3 4.990 . 5.040 4.753 4.448 4.924 . 0 0 "[ . 1 . 2]" 1
904 1 74 VAL QG 1 75 PRO QG 3.800 . 3.840 3.641 2.802 3.845 0.005 1 0 "[ . 1 . 2]" 1
905 1 74 VAL QG 1 75 PRO QD 3.230 . 3.260 2.119 1.794 2.756 0.006 5 0 "[ . 1 . 2]" 1
906 1 74 VAL QG 1 76 ALA H 5.000 . 5.050 4.659 4.543 4.792 . 0 0 "[ . 1 . 2]" 1
907 1 74 VAL QG 1 77 SER HA 4.700 . 4.750 4.547 4.214 4.766 0.016 3 0 "[ . 1 . 2]" 1
908 1 74 VAL QG 1 77 SER QB 4.530 . 4.580 2.885 2.001 3.729 . 0 0 "[ . 1 . 2]" 1
909 1 74 VAL QG 1 78 VAL H 3.540 . 3.580 2.402 2.266 2.520 . 0 0 "[ . 1 . 2]" 1
910 1 74 VAL QG 1 78 VAL HA 2.970 . 3.000 2.731 2.264 3.008 0.008 5 0 "[ . 1 . 2]" 1
911 1 74 VAL QG 1 78 VAL HB 2.860 . 2.890 1.907 1.796 2.219 0.004 11 0 "[ . 1 . 2]" 1
912 1 74 VAL QG 1 79 ARG H 4.780 . 4.830 4.383 4.217 4.621 . 0 0 "[ . 1 . 2]" 1
913 1 74 VAL QG 1 80 GLU H 5.440 . 5.490 5.334 4.833 5.498 0.008 13 0 "[ . 1 . 2]" 1
914 1 74 VAL QG 1 94 VAL H 3.900 . 3.940 3.114 2.155 3.944 0.004 1 0 "[ . 1 . 2]" 1
915 1 75 PRO HB2 1 77 SER QB 4.210 . 4.250 3.863 3.257 4.255 0.005 20 0 "[ . 1 . 2]" 1
916 1 75 PRO QG 1 76 ALA H 4.730 . 4.780 3.858 3.175 4.173 . 0 0 "[ . 1 . 2]" 1
917 1 75 PRO QG 1 77 SER QB 4.120 . 4.160 3.612 2.294 4.166 0.006 12 0 "[ . 1 . 2]" 1
918 1 75 PRO QD 1 94 VAL HB 4.680 . 4.730 4.180 2.134 4.756 0.026 5 0 "[ . 1 . 2]" 1
919 1 76 ALA HA 1 79 ARG QB 4.850 . 4.900 4.246 3.473 4.852 . 0 0 "[ . 1 . 2]" 1
920 1 76 ALA MB 1 77 SER QB 4.790 . 4.840 4.442 4.161 4.777 . 0 0 "[ . 1 . 2]" 1
921 1 77 SER H 1 77 SER QB 3.660 . 3.700 2.430 2.219 2.614 . 0 0 "[ . 1 . 2]" 1
922 1 77 SER HA 1 80 GLU QB 4.270 . 4.310 2.693 1.925 3.797 . 0 0 "[ . 1 . 2]" 1
923 1 77 SER QB 1 78 VAL H 4.460 . 4.500 3.200 2.728 3.717 . 0 0 "[ . 1 . 2]" 1
924 1 78 VAL H 1 80 GLU QB 5.340 . 5.390 4.920 4.585 5.393 0.003 9 0 "[ . 1 . 2]" 1
925 1 78 VAL HA 1 81 HIS QB 4.130 . 4.170 3.210 2.470 4.048 . 0 0 "[ . 1 . 2]" 1
926 1 78 VAL MG1 1 79 ARG QG 3.610 . 3.650 2.335 1.968 3.568 . 0 0 "[ . 1 . 2]" 1
927 1 79 ARG H 1 79 ARG QB 3.380 . 3.410 2.430 2.275 2.585 . 0 0 "[ . 1 . 2]" 1
928 1 79 ARG H 1 79 ARG QG 3.900 . 3.940 2.348 2.091 3.459 . 0 0 "[ . 1 . 2]" 1
929 1 79 ARG HA 1 79 ARG QD 4.650 . 4.700 3.401 1.907 4.529 . 0 0 "[ . 1 . 2]" 1
930 1 79 ARG HA 1 82 LEU QB 4.110 . 4.150 2.821 2.085 3.476 . 0 0 "[ . 1 . 2]" 1
931 1 79 ARG HA 1 82 LEU QD 4.770 . 4.820 3.321 1.970 4.314 . 0 0 "[ . 1 . 2]" 1
932 1 79 ARG QB 1 79 ARG QD 3.310 . 3.340 2.395 2.118 2.857 . 0 0 "[ . 1 . 2]" 1
933 1 79 ARG QB 1 80 GLU H 3.820 . 3.860 2.829 2.448 3.663 . 0 0 "[ . 1 . 2]" 1
934 1 79 ARG QG 1 80 GLU H 4.920 . 4.970 3.962 2.206 4.576 . 0 0 "[ . 1 . 2]" 1
935 1 80 GLU H 1 80 GLU QB 3.270 . 3.300 2.319 2.100 2.528 . 0 0 "[ . 1 . 2]" 1
936 1 81 HIS QB 1 82 LEU QD 4.280 . 4.320 3.617 1.796 4.345 0.025 18 0 "[ . 1 . 2]" 1
937 1 82 LEU H 1 82 LEU QB 3.460 . 3.490 2.350 2.150 2.587 . 0 0 "[ . 1 . 2]" 1
938 1 82 LEU H 1 82 LEU QD 4.640 . 4.690 3.227 2.204 3.794 . 0 0 "[ . 1 . 2]" 1
939 1 82 LEU HA 1 82 LEU QD 3.100 . 3.130 2.058 1.853 2.782 . 0 0 "[ . 1 . 2]" 1
940 1 82 LEU QB 1 82 LEU QD 2.820 . 2.850 1.990 1.907 2.074 . 0 0 "[ . 1 . 2]" 1
941 1 89 GLY QA 1 90 ILE QG 4.760 . 4.810 3.769 3.270 4.204 . 0 0 "[ . 1 . 2]" 1
942 1 90 ILE H 1 90 ILE QG 3.720 . 3.760 2.204 1.834 2.695 . 0 0 "[ . 1 . 2]" 1
943 1 91 ASP H 1 91 ASP QB 3.190 . 3.220 2.672 2.245 3.177 . 0 0 "[ . 1 . 2]" 1
944 1 91 ASP QB 1 92 TYR H 4.330 . 4.370 3.136 2.123 3.947 . 0 0 "[ . 1 . 2]" 1
945 1 92 TYR H 1 92 TYR QB 3.470 . 3.500 2.708 2.414 3.316 . 0 0 "[ . 1 . 2]" 1
946 1 92 TYR QB 1 93 ALA H 3.940 . 3.980 2.922 1.798 3.995 0.015 3 0 "[ . 1 . 2]" 1
947 1 95 ARG H 1 95 ARG QB 3.520 . 3.560 2.517 2.240 3.461 . 0 0 "[ . 1 . 2]" 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 28
_Distance_constraint_stats_list.Viol_count 188
_Distance_constraint_stats_list.Viol_total 51.732
_Distance_constraint_stats_list.Viol_max 0.041
_Distance_constraint_stats_list.Viol_rms 0.0089
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0138
_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 27 TYR 0.326 0.022 14 0 "[ . 1 . 2]"
1 28 PHE 0.010 0.004 16 0 "[ . 1 . 2]"
1 29 VAL 1.013 0.041 19 0 "[ . 1 . 2]"
1 30 VAL 0.108 0.013 17 0 "[ . 1 . 2]"
1 31 ARG 0.616 0.039 16 0 "[ . 1 . 2]"
1 38 SER 0.108 0.013 17 0 "[ . 1 . 2]"
1 40 TRP 0.010 0.004 16 0 "[ . 1 . 2]"
1 47 PRO 0.309 0.022 20 0 "[ . 1 . 2]"
1 50 TRP 0.309 0.022 20 0 "[ . 1 . 2]"
1 51 GLU 0.616 0.039 16 0 "[ . 1 . 2]"
1 53 VAL 1.013 0.041 19 0 "[ . 1 . 2]"
1 57 ALA 0.326 0.022 14 0 "[ . 1 . 2]"
1 58 THR 0.031 0.012 18 0 "[ . 1 . 2]"
1 59 LYS 0.068 0.012 15 0 "[ . 1 . 2]"
1 61 GLN 0.106 0.013 14 0 "[ . 1 . 2]"
1 62 CYS 0.031 0.012 18 0 "[ . 1 . 2]"
1 63 LEU 0.068 0.012 15 0 "[ . 1 . 2]"
1 65 ARG 0.106 0.013 14 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 27 TYR H 1 57 ALA O 2.000 . 2.000 1.833 1.795 1.897 0.005 17 0 "[ . 1 . 2]" 2
2 1 27 TYR N 1 57 ALA O 3.000 2.700 3.000 2.699 2.680 2.736 0.020 14 0 "[ . 1 . 2]" 2
3 1 28 PHE H 1 40 TRP O 2.000 . 2.000 1.847 1.804 1.928 . 0 0 "[ . 1 . 2]" 2
4 1 28 PHE N 1 40 TRP O 3.000 2.700 3.000 2.777 2.707 2.842 . 0 0 "[ . 1 . 2]" 2
5 1 29 VAL H 1 53 VAL O 2.000 . 2.000 2.021 1.999 2.041 0.041 19 0 "[ . 1 . 2]" 2
6 1 29 VAL N 1 53 VAL O 3.000 2.700 3.000 2.872 2.809 2.955 . 0 0 "[ . 1 . 2]" 2
7 1 30 VAL H 1 38 SER O 2.000 . 2.000 1.823 1.796 1.866 0.004 17 0 "[ . 1 . 2]" 2
8 1 30 VAL N 1 38 SER O 3.000 2.700 3.000 2.746 2.692 2.805 0.008 16 0 "[ . 1 . 2]" 2
9 1 31 ARG H 1 51 GLU O 2.000 . 2.000 2.030 2.019 2.039 0.039 16 0 "[ . 1 . 2]" 2
10 1 31 ARG N 1 51 GLU O 3.000 2.700 3.000 2.959 2.936 2.988 . 0 0 "[ . 1 . 2]" 2
11 1 30 VAL O 1 38 SER H 2.000 . 2.000 1.981 1.916 2.013 0.013 17 0 "[ . 1 . 2]" 2
12 1 30 VAL O 1 38 SER N 3.000 2.700 3.000 2.844 2.694 2.945 0.006 18 0 "[ . 1 . 2]" 2
13 1 29 VAL O 1 53 VAL H 2.000 . 2.000 1.981 1.875 2.020 0.020 18 0 "[ . 1 . 2]" 2
14 1 29 VAL O 1 53 VAL N 3.000 2.700 3.000 2.675 2.659 2.696 0.041 16 0 "[ . 1 . 2]" 2
15 1 28 PHE O 1 40 TRP H 2.000 . 2.000 1.920 1.833 2.004 0.004 16 0 "[ . 1 . 2]" 2
16 1 28 PHE O 1 40 TRP N 3.000 2.700 3.000 2.798 2.703 2.899 . 0 0 "[ . 1 . 2]" 2
17 1 31 ARG O 1 51 GLU H 2.000 . 2.000 1.917 1.815 2.008 0.008 11 0 "[ . 1 . 2]" 2
18 1 31 ARG O 1 51 GLU N 3.000 2.700 3.000 2.838 2.714 2.978 . 0 0 "[ . 1 . 2]" 2
19 1 27 TYR O 1 57 ALA H 2.000 . 2.000 2.008 1.985 2.022 0.022 14 0 "[ . 1 . 2]" 2
20 1 27 TYR O 1 57 ALA N 3.000 2.700 3.000 2.951 2.901 2.994 . 0 0 "[ . 1 . 2]" 2
21 1 47 PRO O 1 50 TRP H 2.000 . 2.000 2.015 2.007 2.022 0.022 20 0 "[ . 1 . 2]" 2
22 1 47 PRO O 1 50 TRP N 3.000 2.700 3.000 2.976 2.941 2.997 . 0 0 "[ . 1 . 2]" 2
23 1 58 THR O 1 62 CYS H 2.000 . 2.000 1.945 1.819 2.012 0.012 18 0 "[ . 1 . 2]" 2
24 1 58 THR O 1 62 CYS N 3.000 2.700 3.000 2.879 2.751 2.981 . 0 0 "[ . 1 . 2]" 2
25 1 59 LYS O 1 63 LEU H 2.000 . 2.000 1.977 1.804 2.012 0.012 15 0 "[ . 1 . 2]" 2
26 1 59 LYS O 1 63 LEU N 3.000 2.700 3.000 2.954 2.769 2.996 . 0 0 "[ . 1 . 2]" 2
27 1 61 GLN O 1 65 ARG H 2.000 . 2.000 2.000 1.946 2.013 0.013 14 0 "[ . 1 . 2]" 2
28 1 61 GLN O 1 65 ARG N 3.000 2.700 3.000 2.822 2.697 2.894 0.003 10 0 "[ . 1 . 2]" 2
stop_
save_
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