NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444533 |
2khr   |
16253 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2khr
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 585
_Distance_constraint_stats_list.Viol_count 403
_Distance_constraint_stats_list.Viol_total 89.458
_Distance_constraint_stats_list.Viol_max 0.266
_Distance_constraint_stats_list.Viol_rms 0.0060
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0111
_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 6 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ASN 0.003 0.002 19 0 "[ . 1 . 2]"
1 8 PRO 0.003 0.002 19 0 "[ . 1 . 2]"
1 9 PHE 1.586 0.266 16 0 "[ . 1 . 2]"
1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLY 0.186 0.029 5 0 "[ . 1 . 2]"
1 15 ALA 0.249 0.029 5 0 "[ . 1 . 2]"
1 16 PHE 0.529 0.021 19 0 "[ . 1 . 2]"
1 17 PHE 0.290 0.021 19 0 "[ . 1 . 2]"
1 18 VAL 0.018 0.006 17 0 "[ . 1 . 2]"
1 19 LEU 0.223 0.013 9 0 "[ . 1 . 2]"
1 20 VAL 0.010 0.007 1 0 "[ . 1 . 2]"
1 21 ASN 0.071 0.012 19 0 "[ . 1 . 2]"
1 22 ASP 0.026 0.009 5 0 "[ . 1 . 2]"
1 23 GLU 0.023 0.009 5 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLN 0.019 0.010 11 0 "[ . 1 . 2]"
1 26 HIS 0.013 0.007 1 0 "[ . 1 . 2]"
1 27 SER 0.004 0.004 1 0 "[ . 1 . 2]"
1 28 LEU 0.209 0.012 17 0 "[ . 1 . 2]"
1 29 TRP 0.122 0.013 9 0 "[ . 1 . 2]"
1 30 PRO 0.013 0.007 7 0 "[ . 1 . 2]"
1 31 VAL 0.214 0.018 3 0 "[ . 1 . 2]"
1 33 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ASP 0.009 0.009 13 0 "[ . 1 . 2]"
1 35 ILE 0.100 0.016 17 0 "[ . 1 . 2]"
1 36 PRO 0.249 0.021 17 0 "[ . 1 . 2]"
1 37 ALA 0.212 0.021 17 0 "[ . 1 . 2]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 TRP 0.134 0.014 9 0 "[ . 1 . 2]"
1 40 ARG 0.004 0.004 20 0 "[ . 1 . 2]"
1 41 VAL 0.104 0.016 17 0 "[ . 1 . 2]"
1 42 VAL 0.074 0.012 19 0 "[ . 1 . 2]"
1 43 HIS 0.035 0.007 6 0 "[ . 1 . 2]"
1 44 GLY 0.139 0.010 16 0 "[ . 1 . 2]"
1 45 GLU 0.870 0.041 7 0 "[ . 1 . 2]"
1 46 ALA 0.514 0.041 7 0 "[ . 1 . 2]"
1 47 SER 0.006 0.004 4 0 "[ . 1 . 2]"
1 48 ARG 0.283 0.016 14 0 "[ . 1 . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ALA 0.006 0.004 4 0 "[ . 1 . 2]"
1 51 CYS 0.053 0.010 11 0 "[ . 1 . 2]"
1 52 LEU 0.174 0.012 17 0 "[ . 1 . 2]"
1 53 ASP 0.000 0.000 12 0 "[ . 1 . 2]"
1 54 TYR 0.014 0.008 1 0 "[ . 1 . 2]"
1 55 VAL 0.131 0.021 10 0 "[ . 1 . 2]"
1 56 GLU 0.173 0.021 10 0 "[ . 1 . 2]"
1 57 LYS 0.021 0.008 19 0 "[ . 1 . 2]"
1 58 ASN 0.008 0.008 1 0 "[ . 1 . 2]"
1 59 TRP 0.001 0.001 9 0 "[ . 1 . 2]"
1 64 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 THR HA 1 6 THR MG 3.280 . 3.610 2.466 2.168 3.221 . 0 0 "[ . 1 . 2]" 1
2 1 7 ASN HA 1 8 PRO HD2 3.590 . 3.950 2.415 1.894 2.709 . 0 0 "[ . 1 . 2]" 1
3 1 7 ASN HA 1 8 PRO HD3 3.590 . 3.950 2.104 1.825 2.530 . 0 0 "[ . 1 . 2]" 1
4 1 9 PHE HA 1 9 PHE HD1 4.610 . 5.070 2.864 2.324 4.232 . 0 0 "[ . 1 . 2]" 1
5 1 15 ALA MB 1 31 VAL MG2 3.270 . 3.600 2.164 1.809 3.604 0.004 14 0 "[ . 1 . 2]" 1
6 1 15 ALA MB 1 31 VAL MG1 3.270 . 3.600 2.763 1.802 3.599 . 0 0 "[ . 1 . 2]" 1
7 1 15 ALA MB 1 45 GLU HB3 3.150 . 3.470 2.332 1.938 2.814 . 0 0 "[ . 1 . 2]" 1
8 1 15 ALA MB 1 45 GLU HG3 3.780 . 4.160 3.822 3.277 4.171 0.011 11 0 "[ . 1 . 2]" 1
9 1 14 GLY HA3 1 15 ALA MB 4.570 . 5.030 4.469 3.825 4.985 . 0 0 "[ . 1 . 2]" 1
10 1 14 GLY HA2 1 15 ALA MB 4.570 . 5.030 4.190 3.968 4.583 . 0 0 "[ . 1 . 2]" 1
11 1 15 ALA MB 1 16 PHE HA 4.520 . 4.970 4.066 3.888 4.370 . 0 0 "[ . 1 . 2]" 1
12 1 15 ALA MB 1 31 VAL H 4.190 . 4.610 3.524 3.271 3.773 . 0 0 "[ . 1 . 2]" 1
13 1 15 ALA MB 1 16 PHE H 3.680 . 4.050 2.582 2.119 3.349 . 0 0 "[ . 1 . 2]" 1
14 1 16 PHE HB2 1 28 LEU MD1 4.940 . 5.430 2.496 2.037 3.027 . 0 0 "[ . 1 . 2]" 1
15 1 16 PHE HB2 1 28 LEU HG 5.260 . 5.790 4.677 4.196 5.520 . 0 0 "[ . 1 . 2]" 1
16 1 16 PHE HB2 1 48 ARG HB2 5.500 . 6.050 5.399 4.517 5.773 . 0 0 "[ . 1 . 2]" 1
17 1 16 PHE HB2 1 48 ARG HA 4.700 . 5.170 5.071 4.863 5.176 0.006 18 0 "[ . 1 . 2]" 1
18 1 16 PHE HB3 1 16 PHE HD2 3.690 . 4.060 2.303 2.285 2.332 . 0 0 "[ . 1 . 2]" 1
19 1 16 PHE HB3 1 48 ARG HA 5.500 . 6.050 5.986 5.642 6.063 0.013 9 0 "[ . 1 . 2]" 1
20 1 16 PHE HB3 1 48 ARG HB2 5.230 . 5.750 5.570 4.919 5.758 0.008 1 0 "[ . 1 . 2]" 1
21 1 17 PHE HB3 1 19 LEU MD1 3.880 . 4.270 3.925 3.555 4.273 0.003 19 0 "[ . 1 . 2]" 1
22 1 17 PHE HB3 1 19 LEU HB2 5.100 . 5.610 3.772 3.231 4.424 . 0 0 "[ . 1 . 2]" 1
23 1 17 PHE HB2 1 18 VAL H 5.220 . 5.740 3.944 3.666 4.133 . 0 0 "[ . 1 . 2]" 1
24 1 17 PHE HB2 1 19 LEU HB2 5.500 . 6.050 3.921 3.538 4.326 . 0 0 "[ . 1 . 2]" 1
25 1 17 PHE HB2 1 35 ILE MD 4.120 . 4.530 4.121 3.326 4.536 0.006 19 0 "[ . 1 . 2]" 1
26 1 17 PHE HB2 1 41 VAL MG2 4.730 . 5.200 4.326 3.586 5.004 . 0 0 "[ . 1 . 2]" 1
27 1 16 PHE HB2 1 17 PHE HA 4.780 . 5.260 4.369 4.279 4.496 . 0 0 "[ . 1 . 2]" 1
28 1 17 PHE HA 1 28 LEU MD1 4.480 . 4.930 4.146 3.811 4.766 . 0 0 "[ . 1 . 2]" 1
29 1 17 PHE HA 1 44 GLY HA2 3.780 . 4.160 3.466 3.233 3.709 . 0 0 "[ . 1 . 2]" 1
30 1 17 PHE HA 1 17 PHE HD1 3.550 . 3.900 2.518 1.994 2.888 . 0 0 "[ . 1 . 2]" 1
31 1 16 PHE HE1 1 17 PHE HA 5.500 . 6.050 6.060 6.044 6.071 0.021 19 0 "[ . 1 . 2]" 1
32 1 18 VAL MG1 1 19 LEU H 5.300 . 5.830 3.262 3.140 3.320 . 0 0 "[ . 1 . 2]" 1
33 1 18 VAL MG2 1 19 LEU H 5.300 . 5.830 4.225 4.109 4.318 . 0 0 "[ . 1 . 2]" 1
34 1 19 LEU HA 1 41 VAL HA 3.400 . 3.740 2.611 2.329 2.838 . 0 0 "[ . 1 . 2]" 1
35 1 19 LEU HA 1 19 LEU HG 3.780 . 4.160 2.917 2.769 3.076 . 0 0 "[ . 1 . 2]" 1
36 1 19 LEU HA 1 19 LEU MD1 3.100 . 3.410 2.048 1.974 2.112 . 0 0 "[ . 1 . 2]" 1
37 1 19 LEU HA 1 19 LEU MD2 4.290 . 4.720 3.862 3.828 3.886 . 0 0 "[ . 1 . 2]" 1
38 1 19 LEU HB3 1 29 TRP HD1 5.070 . 5.580 5.135 4.787 5.375 . 0 0 "[ . 1 . 2]" 1
39 1 19 LEU HB2 1 29 TRP HD1 4.220 . 4.640 4.290 4.008 4.603 . 0 0 "[ . 1 . 2]" 1
40 1 17 PHE HB2 1 41 VAL MG1 4.830 . 5.310 4.202 3.595 4.823 . 0 0 "[ . 1 . 2]" 1
41 1 17 PHE HB3 1 41 VAL MG1 3.600 . 3.960 2.819 2.201 3.490 . 0 0 "[ . 1 . 2]" 1
42 1 41 VAL HA 1 41 VAL MG1 3.250 . 3.580 2.420 2.377 2.450 . 0 0 "[ . 1 . 2]" 1
43 1 41 VAL MG1 1 42 VAL HA 4.100 . 4.510 4.001 3.811 4.197 . 0 0 "[ . 1 . 2]" 1
44 1 17 PHE HA 1 41 VAL MG1 4.530 . 4.980 4.441 3.914 4.972 . 0 0 "[ . 1 . 2]" 1
45 1 17 PHE HD2 1 41 VAL MG1 3.420 . 3.760 2.229 1.845 2.783 . 0 0 "[ . 1 . 2]" 1
46 1 41 VAL MG1 1 44 GLY H 4.320 . 4.750 3.987 3.450 4.200 . 0 0 "[ . 1 . 2]" 1
47 1 19 LEU MD2 1 35 ILE MG 3.110 . 3.420 2.401 1.837 3.419 . 0 0 "[ . 1 . 2]" 1
48 1 19 LEU MD2 1 39 TRP HB2 4.060 . 4.470 2.977 2.494 3.485 . 0 0 "[ . 1 . 2]" 1
49 1 19 LEU MD2 1 29 TRP HB2 3.690 . 4.060 2.628 2.359 2.919 . 0 0 "[ . 1 . 2]" 1
50 1 19 LEU MD2 1 29 TRP HB3 3.930 . 4.320 2.666 2.359 2.947 . 0 0 "[ . 1 . 2]" 1
51 1 19 LEU MD1 1 41 VAL H 5.070 . 5.580 3.647 3.162 4.012 . 0 0 "[ . 1 . 2]" 1
52 1 19 LEU MD1 1 41 VAL HA 3.100 . 3.410 2.631 2.164 3.076 . 0 0 "[ . 1 . 2]" 1
53 1 19 LEU HB2 1 19 LEU MD1 3.180 . 3.500 2.303 2.253 2.369 . 0 0 "[ . 1 . 2]" 1
54 1 19 LEU HG 1 29 TRP HB2 4.780 . 5.260 4.664 4.318 4.986 . 0 0 "[ . 1 . 2]" 1
55 1 19 LEU HG 1 29 TRP HD1 5.400 . 5.940 5.934 5.766 5.953 0.013 9 0 "[ . 1 . 2]" 1
56 1 20 VAL HA 1 26 HIS HA 4.180 . 4.600 3.239 2.511 3.975 . 0 0 "[ . 1 . 2]" 1
57 1 20 VAL HB 1 21 ASN H 5.460 . 6.010 4.087 3.929 4.213 . 0 0 "[ . 1 . 2]" 1
58 1 23 GLU H 1 23 GLU HG2 4.690 . 5.160 3.153 1.888 3.794 . 0 0 "[ . 1 . 2]" 1
59 1 23 GLU H 1 23 GLU HG3 4.690 . 5.160 3.098 2.325 4.108 . 0 0 "[ . 1 . 2]" 1
60 1 16 PHE HA 1 31 VAL MG2 5.030 . 5.530 3.736 2.192 5.522 . 0 0 "[ . 1 . 2]" 1
61 1 16 PHE HA 1 31 VAL MG1 5.030 . 5.530 3.769 2.838 5.301 . 0 0 "[ . 1 . 2]" 1
62 1 31 VAL H 1 31 VAL MG1 3.970 . 4.370 2.605 2.048 3.798 . 0 0 "[ . 1 . 2]" 1
63 1 31 VAL HA 1 31 VAL MG1 3.540 . 3.890 2.446 2.310 3.219 . 0 0 "[ . 1 . 2]" 1
64 1 31 VAL HA 1 31 VAL MG2 3.540 . 3.890 2.933 2.316 3.217 . 0 0 "[ . 1 . 2]" 1
65 1 36 PRO HA 1 37 ALA MB 4.280 . 4.710 4.101 3.978 4.216 . 0 0 "[ . 1 . 2]" 1
66 1 36 PRO HA 1 37 ALA H 3.430 . 3.770 3.013 2.481 3.479 . 0 0 "[ . 1 . 2]" 1
67 1 35 ILE HA 1 36 PRO HG2 4.770 . 5.250 4.310 4.180 4.447 . 0 0 "[ . 1 . 2]" 1
68 1 19 LEU MD2 1 36 PRO HG2 4.360 . 4.800 3.910 3.152 4.505 . 0 0 "[ . 1 . 2]" 1
69 1 19 LEU MD2 1 36 PRO HG3 4.360 . 4.800 4.477 3.693 4.809 0.009 15 0 "[ . 1 . 2]" 1
70 1 35 ILE HA 1 36 PRO HG3 4.770 . 5.250 4.336 4.222 4.472 . 0 0 "[ . 1 . 2]" 1
71 1 19 LEU MD2 1 36 PRO HD2 3.870 . 4.260 3.042 2.600 3.335 . 0 0 "[ . 1 . 2]" 1
72 1 35 ILE HB 1 36 PRO HD2 4.190 . 4.610 4.271 3.967 4.612 0.002 13 0 "[ . 1 . 2]" 1
73 1 35 ILE HA 1 36 PRO HD2 3.060 . 3.370 2.158 1.982 2.413 . 0 0 "[ . 1 . 2]" 1
74 1 29 TRP HE1 1 36 PRO HD2 5.500 . 6.050 4.271 3.607 5.016 . 0 0 "[ . 1 . 2]" 1
75 1 35 ILE HA 1 36 PRO HD3 3.130 . 3.440 2.252 1.990 2.539 . 0 0 "[ . 1 . 2]" 1
76 1 19 LEU MD2 1 36 PRO HD3 4.130 . 4.540 4.212 3.827 4.512 . 0 0 "[ . 1 . 2]" 1
77 1 35 ILE HA 1 35 ILE MG 3.190 . 3.510 2.379 2.293 2.513 . 0 0 "[ . 1 . 2]" 1
78 1 19 LEU MD2 1 35 ILE HA 4.340 . 4.770 3.860 3.405 4.220 . 0 0 "[ . 1 . 2]" 1
79 1 35 ILE HA 1 35 ILE HG13 4.120 . 4.530 3.135 3.028 3.696 . 0 0 "[ . 1 . 2]" 1
80 1 35 ILE HA 1 35 ILE HG12 4.120 . 4.530 2.574 2.492 2.815 . 0 0 "[ . 1 . 2]" 1
81 1 29 TRP HD1 1 35 ILE HA 4.830 . 5.310 4.165 3.546 4.903 . 0 0 "[ . 1 . 2]" 1
82 1 29 TRP HE1 1 35 ILE HA 4.880 . 5.370 2.760 2.196 3.223 . 0 0 "[ . 1 . 2]" 1
83 1 19 LEU MD2 1 35 ILE HB 5.360 . 5.900 4.931 4.270 5.643 . 0 0 "[ . 1 . 2]" 1
84 1 34 ASP HA 1 35 ILE HB 4.730 . 5.200 4.677 4.511 4.846 . 0 0 "[ . 1 . 2]" 1
85 1 35 ILE H 1 35 ILE HB 4.100 . 4.510 2.566 2.410 2.671 . 0 0 "[ . 1 . 2]" 1
86 1 29 TRP HD1 1 35 ILE MG 4.460 . 4.910 3.844 3.363 4.419 . 0 0 "[ . 1 . 2]" 1
87 1 35 ILE MG 1 36 PRO HD2 3.630 . 3.990 2.222 1.899 2.639 . 0 0 "[ . 1 . 2]" 1
88 1 35 ILE MG 1 36 PRO HD3 3.480 . 3.830 3.474 3.225 3.757 . 0 0 "[ . 1 . 2]" 1
89 1 35 ILE HA 1 35 ILE MD 3.920 . 4.310 3.753 2.025 3.888 . 0 0 "[ . 1 . 2]" 1
90 1 29 TRP HD1 1 35 ILE MD 3.710 . 4.080 3.030 1.877 3.495 . 0 0 "[ . 1 . 2]" 1
91 1 35 ILE H 1 35 ILE MD 4.250 . 4.680 3.752 3.544 4.051 . 0 0 "[ . 1 . 2]" 1
92 1 29 TRP HE1 1 35 ILE MD 5.500 . 6.050 3.962 3.123 4.338 . 0 0 "[ . 1 . 2]" 1
93 1 35 ILE MD 1 36 PRO HD2 4.450 . 4.890 4.593 2.910 4.896 0.006 15 0 "[ . 1 . 2]" 1
94 1 35 ILE MD 1 36 PRO HD3 5.500 . 6.050 5.468 3.478 5.722 . 0 0 "[ . 1 . 2]" 1
95 1 35 ILE HB 1 35 ILE MD 3.200 . 3.520 2.488 2.411 3.232 . 0 0 "[ . 1 . 2]" 1
96 1 35 ILE MD 1 41 VAL MG2 3.270 . 3.600 3.263 2.736 3.602 0.002 13 0 "[ . 1 . 2]" 1
97 1 35 ILE HG12 1 35 ILE MG 3.300 . 3.630 2.436 2.371 3.198 . 0 0 "[ . 1 . 2]" 1
98 1 35 ILE HG12 1 41 VAL MG2 5.500 . 6.050 5.319 4.741 6.062 0.012 13 0 "[ . 1 . 2]" 1
99 1 34 ASP HA 1 35 ILE HG12 5.120 . 5.630 4.801 4.141 5.260 . 0 0 "[ . 1 . 2]" 1
100 1 35 ILE H 1 35 ILE HG12 4.560 . 5.020 3.481 2.772 3.886 . 0 0 "[ . 1 . 2]" 1
101 1 35 ILE H 1 35 ILE HG13 4.560 . 5.020 2.413 1.971 3.928 . 0 0 "[ . 1 . 2]" 1
102 1 34 ASP HA 1 35 ILE HG13 5.120 . 5.630 3.706 3.385 5.639 0.009 13 0 "[ . 1 . 2]" 1
103 1 35 ILE HG13 1 35 ILE MG 3.300 . 3.630 3.162 2.437 3.208 . 0 0 "[ . 1 . 2]" 1
104 1 35 ILE HG13 1 41 VAL MG2 5.500 . 6.050 5.875 5.057 6.066 0.016 17 0 "[ . 1 . 2]" 1
105 1 37 ALA HA 1 39 TRP H 5.500 . 6.050 3.434 3.179 3.605 . 0 0 "[ . 1 . 2]" 1
106 1 37 ALA MB 1 38 GLY HA2 4.630 . 5.090 4.056 3.947 4.160 . 0 0 "[ . 1 . 2]" 1
107 1 37 ALA MB 1 38 GLY HA3 4.630 . 5.090 3.891 3.802 4.084 . 0 0 "[ . 1 . 2]" 1
108 1 19 LEU HG 1 39 TRP HB2 3.880 . 4.270 3.059 2.327 3.658 . 0 0 "[ . 1 . 2]" 1
109 1 35 ILE MG 1 39 TRP HB2 4.020 . 4.420 3.372 2.533 4.384 . 0 0 "[ . 1 . 2]" 1
110 1 19 LEU MD2 1 39 TRP HB3 4.060 . 4.470 2.942 2.529 3.341 . 0 0 "[ . 1 . 2]" 1
111 1 35 ILE MG 1 39 TRP HB3 4.020 . 4.420 3.244 2.421 4.336 . 0 0 "[ . 1 . 2]" 1
112 1 19 LEU HG 1 39 TRP HB3 3.880 . 4.270 3.672 1.896 4.273 0.003 16 0 "[ . 1 . 2]" 1
113 1 40 ARG HB2 1 41 VAL H 5.200 . 5.720 4.373 4.208 4.581 . 0 0 "[ . 1 . 2]" 1
114 1 40 ARG HB3 1 41 VAL H 5.200 . 5.720 4.033 3.266 4.440 . 0 0 "[ . 1 . 2]" 1
115 1 40 ARG H 1 40 ARG HD2 5.500 . 6.050 4.798 2.807 5.950 . 0 0 "[ . 1 . 2]" 1
116 1 40 ARG H 1 40 ARG HD3 5.500 . 6.050 4.874 3.328 5.543 . 0 0 "[ . 1 . 2]" 1
117 1 40 ARG H 1 40 ARG HG2 5.240 . 5.760 4.625 3.548 5.111 . 0 0 "[ . 1 . 2]" 1
118 1 40 ARG H 1 40 ARG HG3 5.240 . 5.760 4.576 4.156 5.094 . 0 0 "[ . 1 . 2]" 1
119 1 19 LEU MD1 1 41 VAL MG2 2.560 . 2.820 2.099 1.923 2.444 . 0 0 "[ . 1 . 2]" 1
120 1 17 PHE HB3 1 41 VAL MG2 3.750 . 4.130 3.532 2.925 4.136 0.006 14 0 "[ . 1 . 2]" 1
121 1 41 VAL HA 1 41 VAL MG2 3.060 . 3.370 2.375 2.335 2.414 . 0 0 "[ . 1 . 2]" 1
122 1 19 LEU HA 1 41 VAL MG2 4.400 . 4.840 3.501 3.129 3.904 . 0 0 "[ . 1 . 2]" 1
123 1 17 PHE HD2 1 41 VAL MG2 3.900 . 4.290 2.698 1.943 3.353 . 0 0 "[ . 1 . 2]" 1
124 1 40 ARG H 1 41 VAL MG2 4.860 . 5.350 4.456 4.127 4.984 . 0 0 "[ . 1 . 2]" 1
125 1 42 VAL MG1 1 43 HIS H 5.110 . 5.620 3.689 3.413 4.367 . 0 0 "[ . 1 . 2]" 1
126 1 42 VAL MG2 1 43 HIS H 5.110 . 5.620 3.742 3.052 3.868 . 0 0 "[ . 1 . 2]" 1
127 1 17 PHE HA 1 44 GLY HA3 4.740 . 5.210 4.767 4.581 5.077 . 0 0 "[ . 1 . 2]" 1
128 1 17 PHE HD1 1 44 GLY HA3 4.670 . 5.140 4.929 4.317 5.148 0.008 9 0 "[ . 1 . 2]" 1
129 1 44 GLY HA2 1 45 GLU HA 4.940 . 5.430 4.283 4.225 4.349 . 0 0 "[ . 1 . 2]" 1
130 1 15 ALA MB 1 45 GLU HA 4.540 . 4.990 4.245 3.778 4.783 . 0 0 "[ . 1 . 2]" 1
131 1 17 PHE HA 1 45 GLU HA 4.090 . 4.500 3.174 2.753 3.507 . 0 0 "[ . 1 . 2]" 1
132 1 17 PHE HD1 1 45 GLU HA 3.980 . 4.380 3.371 2.676 4.079 . 0 0 "[ . 1 . 2]" 1
133 1 16 PHE HE1 1 45 GLU HA 4.340 . 4.770 4.092 3.769 4.597 . 0 0 "[ . 1 . 2]" 1
134 1 45 GLU HA 1 46 ALA H 3.460 . 3.810 2.067 2.006 2.133 . 0 0 "[ . 1 . 2]" 1
135 1 31 VAL MG2 1 45 GLU HB3 4.460 . 4.910 4.232 2.645 4.918 0.008 16 0 "[ . 1 . 2]" 1
136 1 31 VAL MG1 1 45 GLU HB3 4.460 . 4.910 4.227 3.720 4.918 0.008 4 0 "[ . 1 . 2]" 1
137 1 44 GLY HA2 1 45 GLU HB3 4.960 . 5.460 5.163 4.819 5.470 0.010 16 0 "[ . 1 . 2]" 1
138 1 17 PHE HD1 1 45 GLU HB3 4.770 . 5.250 2.954 2.449 3.804 . 0 0 "[ . 1 . 2]" 1
139 1 16 PHE HE1 1 45 GLU HB2 4.330 . 4.760 4.681 4.308 4.770 0.010 7 0 "[ . 1 . 2]" 1
140 1 45 GLU HB2 1 46 ALA H 4.980 . 5.480 3.905 3.833 4.067 . 0 0 "[ . 1 . 2]" 1
141 1 45 GLU HB3 1 46 ALA H 5.450 . 6.000 4.165 4.021 4.349 . 0 0 "[ . 1 . 2]" 1
142 1 31 VAL MG2 1 45 GLU HG2 4.680 . 5.150 4.278 3.390 4.874 . 0 0 "[ . 1 . 2]" 1
143 1 31 VAL MG1 1 45 GLU HG2 4.680 . 5.150 4.190 3.005 4.945 . 0 0 "[ . 1 . 2]" 1
144 1 15 ALA MB 1 45 GLU HG2 3.990 . 4.390 2.833 2.044 4.081 . 0 0 "[ . 1 . 2]" 1
145 1 31 VAL MG1 1 45 GLU HG3 5.450 . 6.000 4.701 3.344 6.012 0.012 18 0 "[ . 1 . 2]" 1
146 1 31 VAL MG2 1 45 GLU HG3 5.450 . 6.000 5.056 3.490 5.901 . 0 0 "[ . 1 . 2]" 1
147 1 45 GLU HA 1 46 ALA MB 4.740 . 5.210 4.115 4.041 4.183 . 0 0 "[ . 1 . 2]" 1
148 1 48 ARG HA 1 48 ARG HG3 3.960 . 4.360 3.297 2.886 3.677 . 0 0 "[ . 1 . 2]" 1
149 1 48 ARG HA 1 48 ARG HG2 3.960 . 4.360 3.044 2.241 3.903 . 0 0 "[ . 1 . 2]" 1
150 1 48 ARG HA 1 48 ARG HD3 4.210 . 4.630 3.660 2.118 4.636 0.006 11 0 "[ . 1 . 2]" 1
151 1 48 ARG HA 1 48 ARG HD2 4.210 . 4.630 3.214 2.254 4.476 . 0 0 "[ . 1 . 2]" 1
152 1 48 ARG HA 1 51 CYS HB2 3.490 . 3.840 2.734 2.398 2.980 . 0 0 "[ . 1 . 2]" 1
153 1 16 PHE HD1 1 48 ARG HA 3.820 . 4.200 3.948 3.665 4.203 0.003 7 0 "[ . 1 . 2]" 1
154 1 47 SER HA 1 48 ARG HB3 4.930 . 5.420 4.702 4.485 5.095 . 0 0 "[ . 1 . 2]" 1
155 1 16 PHE HD2 1 48 ARG HB3 5.500 . 6.050 5.790 5.276 5.964 . 0 0 "[ . 1 . 2]" 1
156 1 48 ARG HB3 1 49 ALA H 5.020 . 5.520 2.536 2.237 2.734 . 0 0 "[ . 1 . 2]" 1
157 1 48 ARG HB2 1 49 ALA H 4.900 . 5.390 3.795 3.557 3.935 . 0 0 "[ . 1 . 2]" 1
158 1 49 ALA HA 1 52 LEU HB2 3.420 . 3.760 2.792 2.525 3.227 . 0 0 "[ . 1 . 2]" 1
159 1 50 ALA H 1 50 ALA MB 3.480 . 3.830 2.244 2.232 2.259 . 0 0 "[ . 1 . 2]" 1
160 1 28 LEU MD2 1 51 CYS HA 4.830 . 5.310 4.415 3.577 5.074 . 0 0 "[ . 1 . 2]" 1
161 1 50 ALA MB 1 51 CYS HA 4.500 . 4.950 3.872 3.827 3.931 . 0 0 "[ . 1 . 2]" 1
162 1 51 CYS HA 1 54 TYR HB2 4.100 . 4.510 3.403 2.910 3.910 . 0 0 "[ . 1 . 2]" 1
163 1 28 LEU HG 1 51 CYS HB2 3.670 . 4.040 3.625 3.065 4.043 0.003 17 0 "[ . 1 . 2]" 1
164 1 48 ARG HA 1 51 CYS HB3 4.470 . 4.920 4.319 3.983 4.574 . 0 0 "[ . 1 . 2]" 1
165 1 28 LEU HG 1 51 CYS HB3 3.950 . 4.350 3.969 3.578 4.354 0.004 2 0 "[ . 1 . 2]" 1
166 1 28 LEU MD1 1 51 CYS HB3 3.930 . 4.320 2.150 1.797 3.422 0.003 18 0 "[ . 1 . 2]" 1
167 1 52 LEU HA 1 55 VAL MG2 3.590 . 3.950 1.986 1.814 2.125 . 0 0 "[ . 1 . 2]" 1
168 1 52 LEU HA 1 55 VAL MG1 3.590 . 3.950 3.671 3.429 3.954 0.004 5 0 "[ . 1 . 2]" 1
169 1 28 LEU MD1 1 52 LEU HA 4.790 . 5.270 4.637 3.965 5.231 . 0 0 "[ . 1 . 2]" 1
170 1 52 LEU HA 1 56 GLU HG3 4.020 . 4.420 3.998 3.268 4.432 0.012 17 0 "[ . 1 . 2]" 1
171 1 52 LEU HA 1 52 LEU HG 3.860 . 4.250 3.011 2.393 3.674 . 0 0 "[ . 1 . 2]" 1
172 1 52 LEU H 1 52 LEU HG 5.210 . 5.730 3.369 2.202 4.446 . 0 0 "[ . 1 . 2]" 1
173 1 28 LEU HG 1 52 LEU HG 4.050 . 4.460 3.930 3.064 4.472 0.012 17 0 "[ . 1 . 2]" 1
174 1 52 LEU HB3 1 53 ASP HA 4.780 . 5.260 4.124 3.826 4.457 . 0 0 "[ . 1 . 2]" 1
175 1 53 ASP HA 1 56 GLU HB2 3.480 . 3.830 3.014 2.421 3.403 . 0 0 "[ . 1 . 2]" 1
176 1 54 TYR HA 1 57 LYS HB2 3.510 . 3.860 3.123 2.712 3.419 . 0 0 "[ . 1 . 2]" 1
177 1 54 TYR HA 1 54 TYR QD 3.500 . 3.850 2.683 2.269 3.045 . 0 0 "[ . 1 . 2]" 1
178 1 51 CYS HA 1 54 TYR HB3 4.100 . 4.510 2.724 2.440 2.912 . 0 0 "[ . 1 . 2]" 1
179 1 54 TYR QD 1 55 VAL HA 4.730 . 5.200 3.478 3.000 4.299 . 0 0 "[ . 1 . 2]" 1
180 1 55 VAL MG1 1 56 GLU H 5.020 . 5.520 3.946 3.864 4.058 . 0 0 "[ . 1 . 2]" 1
181 1 55 VAL MG2 1 56 GLU HA 5.500 . 6.050 3.266 3.144 3.462 . 0 0 "[ . 1 . 2]" 1
182 1 55 VAL MG1 1 56 GLU HA 5.500 . 6.050 5.411 5.367 5.475 . 0 0 "[ . 1 . 2]" 1
183 1 56 GLU H 1 56 GLU HB2 3.920 . 4.310 2.429 2.318 2.538 . 0 0 "[ . 1 . 2]" 1
184 1 56 GLU HA 1 56 GLU HG2 3.680 . 4.050 2.665 2.386 3.138 . 0 0 "[ . 1 . 2]" 1
185 1 55 VAL MG2 1 56 GLU HG2 5.500 . 6.050 2.474 1.917 3.369 . 0 0 "[ . 1 . 2]" 1
186 1 55 VAL MG2 1 56 GLU HG3 5.500 . 6.050 3.064 2.248 3.582 . 0 0 "[ . 1 . 2]" 1
187 1 55 VAL MG1 1 56 GLU HG3 5.500 . 6.050 5.660 4.965 6.071 0.021 10 0 "[ . 1 . 2]" 1
188 1 55 VAL MG1 1 56 GLU HG2 5.500 . 6.050 5.175 4.625 6.047 . 0 0 "[ . 1 . 2]" 1
189 1 56 GLU HA 1 56 GLU HG3 3.660 . 4.030 3.489 2.933 3.769 . 0 0 "[ . 1 . 2]" 1
190 1 53 ASP HA 1 56 GLU HG3 4.560 . 5.020 4.129 3.459 4.597 . 0 0 "[ . 1 . 2]" 1
191 1 53 ASP HA 1 56 GLU HG2 5.210 . 5.730 4.898 4.006 5.730 0.000 12 0 "[ . 1 . 2]" 1
192 1 56 GLU H 1 56 GLU HG2 4.500 . 4.950 2.773 2.117 3.697 . 0 0 "[ . 1 . 2]" 1
193 1 57 LYS HA 1 57 LYS HG2 3.800 . 4.180 2.563 2.388 2.775 . 0 0 "[ . 1 . 2]" 1
194 1 56 GLU HB2 1 57 LYS HG2 5.500 . 6.050 5.282 4.916 5.702 . 0 0 "[ . 1 . 2]" 1
195 1 56 GLU HB3 1 57 LYS HG2 5.500 . 6.050 5.761 5.213 6.058 0.008 19 0 "[ . 1 . 2]" 1
196 1 56 GLU HB2 1 57 LYS HG3 5.500 . 6.050 3.814 3.427 4.286 . 0 0 "[ . 1 . 2]" 1
197 1 56 GLU HB3 1 57 LYS HG3 5.500 . 6.050 4.620 3.912 5.235 . 0 0 "[ . 1 . 2]" 1
198 1 57 LYS HA 1 57 LYS HG3 3.800 . 4.180 2.739 2.376 3.072 . 0 0 "[ . 1 . 2]" 1
199 1 57 LYS HA 1 57 LYS HD2 5.400 . 5.940 4.673 4.572 4.911 . 0 0 "[ . 1 . 2]" 1
200 1 57 LYS HA 1 57 LYS HD3 5.400 . 5.940 4.402 4.282 4.596 . 0 0 "[ . 1 . 2]" 1
201 1 20 VAL MG1 1 26 HIS HB2 5.500 . 6.050 5.459 4.847 6.053 0.003 2 0 "[ . 1 . 2]" 1
202 1 20 VAL MG2 1 26 HIS HB2 5.500 . 6.050 4.114 3.323 5.095 . 0 0 "[ . 1 . 2]" 1
203 1 20 VAL MG1 1 26 HIS HB3 5.500 . 6.050 4.818 4.020 5.741 . 0 0 "[ . 1 . 2]" 1
204 1 20 VAL MG2 1 26 HIS HB3 5.500 . 6.050 3.673 3.031 4.493 . 0 0 "[ . 1 . 2]" 1
205 1 20 VAL HB 1 26 HIS HA 5.390 . 5.930 4.913 2.906 5.897 . 0 0 "[ . 1 . 2]" 1
206 1 20 VAL MG1 1 26 HIS HA 4.710 . 5.180 3.515 2.935 4.444 . 0 0 "[ . 1 . 2]" 1
207 1 20 VAL MG2 1 26 HIS HA 4.710 . 5.180 2.392 1.805 3.178 . 0 0 "[ . 1 . 2]" 1
208 1 28 LEU MD2 1 51 CYS HB3 3.790 . 4.170 2.701 1.796 3.368 0.004 12 0 "[ . 1 . 2]" 1
209 1 28 LEU MD2 1 51 CYS HB2 3.750 . 4.130 3.258 2.616 3.947 . 0 0 "[ . 1 . 2]" 1
210 1 28 LEU MD2 1 52 LEU HA 4.150 . 4.570 3.014 2.644 3.478 . 0 0 "[ . 1 . 2]" 1
211 1 28 LEU HA 1 28 LEU MD2 3.970 . 4.370 2.309 1.799 2.595 0.001 12 0 "[ . 1 . 2]" 1
212 1 16 PHE HD1 1 28 LEU MD2 5.500 . 6.050 5.708 4.513 6.059 0.009 17 0 "[ . 1 . 2]" 1
213 1 16 PHE HB3 1 28 LEU MD1 4.820 . 5.300 3.807 2.780 4.347 . 0 0 "[ . 1 . 2]" 1
214 1 28 LEU MD1 1 51 CYS HB2 3.720 . 4.090 2.417 2.141 3.319 . 0 0 "[ . 1 . 2]" 1
215 1 28 LEU MD1 1 48 ARG HA 4.300 . 4.730 3.491 2.819 4.229 . 0 0 "[ . 1 . 2]" 1
216 1 16 PHE HD1 1 28 LEU MD1 4.420 . 4.860 3.269 2.738 3.554 . 0 0 "[ . 1 . 2]" 1
217 1 18 VAL H 1 28 LEU MD1 5.120 . 5.630 4.132 3.592 5.272 . 0 0 "[ . 1 . 2]" 1
218 1 28 LEU MD1 1 52 LEU H 5.370 . 5.910 4.087 3.650 4.691 . 0 0 "[ . 1 . 2]" 1
219 1 18 VAL MG1 1 28 LEU HA 4.970 . 5.470 4.406 4.030 4.743 . 0 0 "[ . 1 . 2]" 1
220 1 18 VAL MG2 1 28 LEU HA 4.970 . 5.470 4.256 3.819 4.969 . 0 0 "[ . 1 . 2]" 1
221 1 28 LEU HA 1 28 LEU MD1 4.270 . 4.700 2.018 1.852 2.583 . 0 0 "[ . 1 . 2]" 1
222 1 28 LEU HA 1 51 CYS HB2 5.500 . 6.050 5.874 5.544 6.057 0.007 7 0 "[ . 1 . 2]" 1
223 1 29 TRP HA 1 30 PRO HD3 4.020 . 4.420 2.019 1.825 2.407 . 0 0 "[ . 1 . 2]" 1
224 1 29 TRP HA 1 30 PRO HD2 4.020 . 4.420 2.384 1.966 2.621 . 0 0 "[ . 1 . 2]" 1
225 1 17 PHE HB2 1 29 TRP HB3 4.420 . 4.860 3.550 3.225 4.020 . 0 0 "[ . 1 . 2]" 1
226 1 19 LEU HB2 1 29 TRP HB3 4.090 . 4.500 2.574 2.410 2.854 . 0 0 "[ . 1 . 2]" 1
227 1 19 LEU MD1 1 29 TRP HB3 4.760 . 5.240 3.847 3.438 4.217 . 0 0 "[ . 1 . 2]" 1
228 1 29 TRP HB3 1 35 ILE MD 5.310 . 5.840 4.517 3.303 5.086 . 0 0 "[ . 1 . 2]" 1
229 1 19 LEU MD1 1 29 TRP HB2 4.480 . 4.930 4.484 4.000 4.915 . 0 0 "[ . 1 . 2]" 1
230 1 19 LEU HB2 1 29 TRP HB2 3.860 . 4.250 3.150 2.575 3.619 . 0 0 "[ . 1 . 2]" 1
231 1 19 LEU HB2 1 27 SER HB3 5.500 . 6.050 5.387 4.498 6.054 0.004 1 0 "[ . 1 . 2]" 1
232 1 19 LEU HB2 1 27 SER HB2 5.500 . 6.050 4.495 3.890 5.389 . 0 0 "[ . 1 . 2]" 1
233 1 37 ALA HA 1 38 GLY H 3.330 . 3.660 2.400 2.251 2.581 . 0 0 "[ . 1 . 2]" 1
234 1 37 ALA MB 1 38 GLY H 3.700 . 4.070 2.455 2.144 2.808 . 0 0 "[ . 1 . 2]" 1
235 1 43 HIS HB2 1 44 GLY H 4.510 . 4.960 4.084 3.811 4.303 . 0 0 "[ . 1 . 2]" 1
236 1 43 HIS HB3 1 44 GLY H 4.510 . 4.960 3.444 2.485 3.979 . 0 0 "[ . 1 . 2]" 1
237 1 44 GLY H 1 46 ALA MB 4.510 . 4.960 4.685 4.271 4.959 . 0 0 "[ . 1 . 2]" 1
238 1 46 ALA MB 1 47 SER H 2.710 . 2.980 2.349 2.268 2.593 . 0 0 "[ . 1 . 2]" 1
239 1 47 SER H 1 50 ALA MB 3.520 . 3.870 3.632 3.276 3.874 0.004 4 0 "[ . 1 . 2]" 1
240 1 47 SER H 1 50 ALA H 4.950 . 5.440 5.059 4.806 5.326 . 0 0 "[ . 1 . 2]" 1
241 1 47 SER H 1 48 ARG H 4.440 . 4.880 4.548 4.494 4.577 . 0 0 "[ . 1 . 2]" 1
242 1 20 VAL H 1 41 VAL HA 4.100 . 4.510 3.567 3.249 3.835 . 0 0 "[ . 1 . 2]" 1
243 1 19 LEU HG 1 20 VAL H 3.270 . 3.600 2.858 2.065 3.139 . 0 0 "[ . 1 . 2]" 1
244 1 19 LEU MD1 1 20 VAL H 3.530 . 3.880 2.767 2.263 3.198 . 0 0 "[ . 1 . 2]" 1
245 1 19 LEU MD2 1 20 VAL H 4.760 . 5.240 4.398 3.786 4.584 . 0 0 "[ . 1 . 2]" 1
246 1 16 PHE HB2 1 17 PHE H 4.590 . 5.050 2.974 2.898 3.033 . 0 0 "[ . 1 . 2]" 1
247 1 19 LEU HA 1 40 ARG H 4.440 . 4.880 4.266 3.846 4.636 . 0 0 "[ . 1 . 2]" 1
248 1 39 TRP HA 1 40 ARG H 3.100 . 3.410 2.302 2.118 2.497 . 0 0 "[ . 1 . 2]" 1
249 1 40 ARG H 1 40 ARG HB2 4.150 . 4.570 3.033 2.475 3.438 . 0 0 "[ . 1 . 2]" 1
250 1 40 ARG H 1 40 ARG HB3 4.150 . 4.570 3.066 2.494 3.811 . 0 0 "[ . 1 . 2]" 1
251 1 18 VAL H 1 42 VAL H 4.970 . 5.470 4.567 4.234 4.827 . 0 0 "[ . 1 . 2]" 1
252 1 41 VAL H 1 42 VAL H 5.380 . 5.920 4.370 4.247 4.470 . 0 0 "[ . 1 . 2]" 1
253 1 19 LEU HA 1 42 VAL H 3.690 . 4.060 3.328 2.785 3.721 . 0 0 "[ . 1 . 2]" 1
254 1 41 VAL HA 1 42 VAL H 2.650 . 2.920 2.138 2.116 2.156 . 0 0 "[ . 1 . 2]" 1
255 1 42 VAL H 1 42 VAL HB 4.070 . 4.480 2.616 2.490 3.646 . 0 0 "[ . 1 . 2]" 1
256 1 20 VAL HB 1 42 VAL H 5.000 . 5.500 4.936 4.523 5.261 . 0 0 "[ . 1 . 2]" 1
257 1 41 VAL HB 1 42 VAL H 4.650 . 5.120 4.329 4.253 4.439 . 0 0 "[ . 1 . 2]" 1
258 1 41 VAL MG1 1 42 VAL H 3.160 . 3.480 2.961 2.742 3.246 . 0 0 "[ . 1 . 2]" 1
259 1 41 VAL MG2 1 42 VAL H 4.350 . 4.790 4.092 3.980 4.165 . 0 0 "[ . 1 . 2]" 1
260 1 16 PHE H 1 16 PHE HD1 4.690 . 5.160 2.947 2.661 3.188 . 0 0 "[ . 1 . 2]" 1
261 1 16 PHE H 1 16 PHE HD2 4.900 . 5.390 3.844 3.291 4.240 . 0 0 "[ . 1 . 2]" 1
262 1 15 ALA HA 1 16 PHE H 3.330 . 3.660 2.331 2.073 2.544 . 0 0 "[ . 1 . 2]" 1
263 1 16 PHE H 1 16 PHE HB3 4.060 . 4.470 3.485 3.148 3.685 . 0 0 "[ . 1 . 2]" 1
264 1 16 PHE H 1 45 GLU HB3 4.930 . 5.420 2.823 2.127 3.528 . 0 0 "[ . 1 . 2]" 1
265 1 38 GLY H 1 39 TRP H 4.410 . 4.850 2.406 1.989 2.628 . 0 0 "[ . 1 . 2]" 1
266 1 39 TRP H 1 39 TRP HD1 3.940 . 4.330 2.712 2.320 3.297 . 0 0 "[ . 1 . 2]" 1
267 1 39 TRP H 1 40 ARG H 4.760 . 5.240 4.495 4.412 4.581 . 0 0 "[ . 1 . 2]" 1
268 1 37 ALA MB 1 39 TRP H 5.500 . 6.050 4.324 4.069 4.557 . 0 0 "[ . 1 . 2]" 1
269 1 35 ILE MG 1 39 TRP H 5.430 . 5.970 4.766 4.372 5.296 . 0 0 "[ . 1 . 2]" 1
270 1 19 LEU MD2 1 39 TRP H 5.500 . 6.050 5.549 4.604 5.885 . 0 0 "[ . 1 . 2]" 1
271 1 17 PHE HD2 1 18 VAL H 4.400 . 4.840 4.322 3.686 4.844 0.004 13 0 "[ . 1 . 2]" 1
272 1 17 PHE H 1 18 VAL H 5.160 . 5.680 4.490 4.468 4.540 . 0 0 "[ . 1 . 2]" 1
273 1 17 PHE HA 1 18 VAL H 3.270 . 3.600 2.348 2.298 2.422 . 0 0 "[ . 1 . 2]" 1
274 1 18 VAL H 1 44 GLY HA2 4.550 . 5.010 3.734 3.493 3.941 . 0 0 "[ . 1 . 2]" 1
275 1 17 PHE HB3 1 18 VAL H 3.700 . 4.070 2.629 2.314 2.887 . 0 0 "[ . 1 . 2]" 1
276 1 18 VAL H 1 18 VAL HB 3.540 . 3.890 2.556 2.464 2.654 . 0 0 "[ . 1 . 2]" 1
277 1 18 VAL H 1 18 VAL MG1 4.490 . 4.940 3.804 3.772 3.825 . 0 0 "[ . 1 . 2]" 1
278 1 18 VAL H 1 18 VAL MG2 4.490 . 4.940 2.326 2.107 2.592 . 0 0 "[ . 1 . 2]" 1
279 1 18 VAL H 1 41 VAL MG1 4.110 . 4.520 3.413 2.796 3.934 . 0 0 "[ . 1 . 2]" 1
280 1 48 ARG H 1 49 ALA H 3.350 . 3.690 2.790 2.619 2.974 . 0 0 "[ . 1 . 2]" 1
281 1 48 ARG HD2 1 49 ALA H 5.490 . 6.040 4.445 3.324 5.639 . 0 0 "[ . 1 . 2]" 1
282 1 48 ARG HD3 1 49 ALA H 5.490 . 6.040 5.180 3.388 5.831 . 0 0 "[ . 1 . 2]" 1
283 1 49 ALA H 1 49 ALA MB 2.550 . 2.800 2.234 2.222 2.244 . 0 0 "[ . 1 . 2]" 1
284 1 48 ARG HA 1 51 CYS H 3.930 . 4.320 3.452 3.194 3.601 . 0 0 "[ . 1 . 2]" 1
285 1 51 CYS H 1 51 CYS HB2 2.970 . 3.270 2.479 2.428 2.543 . 0 0 "[ . 1 . 2]" 1
286 1 51 CYS H 1 51 CYS HB3 3.700 . 4.070 3.590 3.577 3.610 . 0 0 "[ . 1 . 2]" 1
287 1 50 ALA MB 1 51 CYS H 2.960 . 3.260 2.583 2.501 2.732 . 0 0 "[ . 1 . 2]" 1
288 1 49 ALA MB 1 51 CYS H 4.770 . 5.250 4.519 4.410 4.639 . 0 0 "[ . 1 . 2]" 1
289 1 28 LEU MD2 1 51 CYS H 5.210 . 5.730 5.181 4.603 5.677 . 0 0 "[ . 1 . 2]" 1
290 1 49 ALA HA 1 51 CYS H 4.650 . 5.120 4.441 4.268 4.588 . 0 0 "[ . 1 . 2]" 1
291 1 51 CYS H 1 52 LEU H 3.010 . 3.310 2.725 2.647 2.799 . 0 0 "[ . 1 . 2]" 1
292 1 48 ARG HA 1 52 LEU H 4.730 . 5.200 4.009 3.780 4.182 . 0 0 "[ . 1 . 2]" 1
293 1 51 CYS HB2 1 52 LEU H 3.600 . 3.960 2.470 2.307 2.659 . 0 0 "[ . 1 . 2]" 1
294 1 51 CYS HB3 1 52 LEU H 3.880 . 4.270 3.510 3.391 3.655 . 0 0 "[ . 1 . 2]" 1
295 1 52 LEU H 1 52 LEU HB2 3.150 . 3.470 2.310 2.082 2.518 . 0 0 "[ . 1 . 2]" 1
296 1 28 LEU HG 1 52 LEU H 3.920 . 4.310 4.310 4.254 4.321 0.011 5 0 "[ . 1 . 2]" 1
297 1 52 LEU H 1 52 LEU HB3 3.690 . 4.060 3.502 3.068 3.607 . 0 0 "[ . 1 . 2]" 1
298 1 52 LEU H 1 53 ASP H 3.140 . 3.450 2.768 2.648 2.940 . 0 0 "[ . 1 . 2]" 1
299 1 53 ASP H 1 54 TYR H 3.320 . 3.650 2.767 2.672 2.858 . 0 0 "[ . 1 . 2]" 1
300 1 50 ALA HA 1 53 ASP H 3.720 . 4.090 3.458 3.293 3.625 . 0 0 "[ . 1 . 2]" 1
301 1 51 CYS HB2 1 53 ASP H 5.380 . 5.920 5.008 4.828 5.241 . 0 0 "[ . 1 . 2]" 1
302 1 51 CYS HB3 1 53 ASP H 5.500 . 6.050 5.666 5.524 5.825 . 0 0 "[ . 1 . 2]" 1
303 1 52 LEU HB2 1 53 ASP H 3.310 . 3.640 2.668 2.339 3.302 . 0 0 "[ . 1 . 2]" 1
304 1 50 ALA MB 1 53 ASP H 4.940 . 5.430 4.635 4.521 4.740 . 0 0 "[ . 1 . 2]" 1
305 1 52 LEU HB3 1 53 ASP H 3.540 . 3.890 3.209 2.586 3.565 . 0 0 "[ . 1 . 2]" 1
306 1 54 TYR H 1 54 TYR QD 5.350 . 5.890 4.163 4.079 4.209 . 0 0 "[ . 1 . 2]" 1
307 1 51 CYS HA 1 54 TYR H 4.060 . 4.470 3.467 3.279 3.625 . 0 0 "[ . 1 . 2]" 1
308 1 54 TYR H 1 54 TYR HB2 3.430 . 3.770 2.488 2.298 2.769 . 0 0 "[ . 1 . 2]" 1
309 1 54 TYR H 1 54 TYR HB3 3.430 . 3.770 2.530 2.280 2.732 . 0 0 "[ . 1 . 2]" 1
310 1 54 TYR H 1 55 VAL H 3.700 . 4.070 2.835 2.780 2.923 . 0 0 "[ . 1 . 2]" 1
311 1 54 TYR QD 1 55 VAL H 4.220 . 4.640 3.438 3.071 4.069 . 0 0 "[ . 1 . 2]" 1
312 1 52 LEU HA 1 55 VAL H 3.960 . 4.360 3.555 3.399 3.775 . 0 0 "[ . 1 . 2]" 1
313 1 54 TYR HB2 1 55 VAL H 4.010 . 4.410 3.814 3.659 3.980 . 0 0 "[ . 1 . 2]" 1
314 1 54 TYR HB3 1 55 VAL H 4.010 . 4.410 2.469 2.372 2.621 . 0 0 "[ . 1 . 2]" 1
315 1 55 VAL H 1 56 GLU HB2 4.790 . 5.270 4.804 4.674 5.023 . 0 0 "[ . 1 . 2]" 1
316 1 55 VAL H 1 56 GLU H 3.550 . 3.900 2.616 2.548 2.697 . 0 0 "[ . 1 . 2]" 1
317 1 56 GLU H 1 56 GLU HG3 3.930 . 4.320 3.079 2.363 3.612 . 0 0 "[ . 1 . 2]" 1
318 1 55 VAL MG2 1 56 GLU H 5.020 . 5.520 2.197 2.101 2.302 . 0 0 "[ . 1 . 2]" 1
319 1 56 GLU H 1 57 LYS H 3.590 . 3.950 2.572 2.512 2.643 . 0 0 "[ . 1 . 2]" 1
320 1 53 ASP HA 1 57 LYS H 4.900 . 5.390 3.963 3.810 4.083 . 0 0 "[ . 1 . 2]" 1
321 1 54 TYR HA 1 57 LYS H 4.650 . 5.120 3.840 3.580 4.057 . 0 0 "[ . 1 . 2]" 1
322 1 56 GLU HB2 1 57 LYS H 3.510 . 3.860 2.793 2.523 2.959 . 0 0 "[ . 1 . 2]" 1
323 1 57 LYS H 1 57 LYS HB2 3.000 . 3.300 2.312 2.240 2.535 . 0 0 "[ . 1 . 2]" 1
324 1 56 GLU HG3 1 57 LYS H 4.870 . 5.360 4.757 4.403 5.128 . 0 0 "[ . 1 . 2]" 1
325 1 58 ASN H 1 59 TRP H 3.040 . 3.340 2.461 2.284 2.613 . 0 0 "[ . 1 . 2]" 1
326 1 57 LYS H 1 58 ASN H 3.080 . 3.390 2.554 2.439 2.765 . 0 0 "[ . 1 . 2]" 1
327 1 54 TYR HA 1 58 ASN H 4.860 . 5.350 4.484 4.072 4.991 . 0 0 "[ . 1 . 2]" 1
328 1 56 GLU HB2 1 58 ASN H 5.500 . 6.050 4.968 4.763 5.284 . 0 0 "[ . 1 . 2]" 1
329 1 56 GLU HB3 1 58 ASN H 5.500 . 6.050 5.409 5.201 5.796 . 0 0 "[ . 1 . 2]" 1
330 1 57 LYS HB2 1 58 ASN H 3.250 . 3.580 3.108 2.429 3.494 . 0 0 "[ . 1 . 2]" 1
331 1 54 TYR HA 1 58 ASN HD21 4.910 . 5.400 3.946 3.115 5.408 0.008 1 0 "[ . 1 . 2]" 1
332 1 57 LYS HB3 1 58 ASN HD21 5.500 . 6.050 3.958 2.901 4.817 . 0 0 "[ . 1 . 2]" 1
333 1 57 LYS HB3 1 58 ASN HD22 5.500 . 6.050 4.869 3.900 5.526 . 0 0 "[ . 1 . 2]" 1
334 1 54 TYR HA 1 58 ASN HD22 4.910 . 5.400 4.334 3.805 4.924 . 0 0 "[ . 1 . 2]" 1
335 1 59 TRP H 1 59 TRP HB2 4.160 . 4.580 3.097 2.472 3.984 . 0 0 "[ . 1 . 2]" 1
336 1 59 TRP H 1 59 TRP HB3 4.160 . 4.580 3.242 2.242 4.070 . 0 0 "[ . 1 . 2]" 1
337 1 58 ASN HB2 1 59 TRP H 5.500 . 6.050 3.188 2.581 4.026 . 0 0 "[ . 1 . 2]" 1
338 1 58 ASN HB3 1 59 TRP H 5.500 . 6.050 3.736 3.193 4.297 . 0 0 "[ . 1 . 2]" 1
339 1 57 LYS HB2 1 59 TRP H 5.500 . 6.050 5.149 4.641 5.606 . 0 0 "[ . 1 . 2]" 1
340 1 57 LYS HB3 1 59 TRP H 5.500 . 6.050 5.372 4.878 6.051 0.001 9 0 "[ . 1 . 2]" 1
341 1 6 THR MG 1 7 ASN H 5.070 . 5.580 3.502 1.839 4.271 . 0 0 "[ . 1 . 2]" 1
342 1 9 PHE H 1 9 PHE HD1 3.960 . 4.360 4.154 2.550 4.626 0.266 16 0 "[ . 1 . 2]" 1
343 1 9 PHE H 1 9 PHE HD2 4.200 . 4.620 3.367 2.663 4.335 . 0 0 "[ . 1 . 2]" 1
344 1 7 ASN HA 1 9 PHE H 4.630 . 5.090 3.646 3.049 4.212 . 0 0 "[ . 1 . 2]" 1
345 1 8 PRO HA 1 9 PHE H 3.460 . 3.810 3.269 2.900 3.578 . 0 0 "[ . 1 . 2]" 1
346 1 13 ASN H 1 14 GLY H 4.610 . 5.070 3.522 2.103 4.575 . 0 0 "[ . 1 . 2]" 1
347 1 15 ALA H 1 16 PHE H 4.780 . 5.260 4.498 4.261 4.608 . 0 0 "[ . 1 . 2]" 1
348 1 14 GLY H 1 15 ALA H 4.700 . 5.170 4.041 2.787 4.603 . 0 0 "[ . 1 . 2]" 1
349 1 15 ALA H 1 31 VAL H 4.740 . 5.210 4.021 3.205 4.473 . 0 0 "[ . 1 . 2]" 1
350 1 14 GLY HA2 1 15 ALA H 3.110 . 3.420 2.634 2.131 3.445 0.025 20 0 "[ . 1 . 2]" 1
351 1 14 GLY HA3 1 15 ALA H 3.110 . 3.420 2.763 2.158 3.449 0.029 5 0 "[ . 1 . 2]" 1
352 1 18 VAL HB 1 19 LEU H 4.910 . 5.400 4.398 4.344 4.457 . 0 0 "[ . 1 . 2]" 1
353 1 19 LEU H 1 19 LEU HG 4.940 . 5.430 4.549 4.455 4.599 . 0 0 "[ . 1 . 2]" 1
354 1 22 ASP H 1 23 GLU H 3.540 . 3.890 2.669 2.382 2.952 . 0 0 "[ . 1 . 2]" 1
355 1 22 ASP H 1 22 ASP HB2 3.310 . 3.640 2.647 2.388 3.604 . 0 0 "[ . 1 . 2]" 1
356 1 22 ASP H 1 22 ASP HB3 3.310 . 3.640 2.530 2.390 2.610 . 0 0 "[ . 1 . 2]" 1
357 1 22 ASP H 1 23 GLU HG2 5.500 . 6.050 5.226 3.805 6.052 0.002 18 0 "[ . 1 . 2]" 1
358 1 22 ASP H 1 23 GLU HG3 5.500 . 6.050 5.143 3.883 6.059 0.009 5 0 "[ . 1 . 2]" 1
359 1 19 LEU HA 1 20 VAL H 2.700 . 2.970 2.186 2.127 2.387 . 0 0 "[ . 1 . 2]" 1
360 1 23 GLU H 1 24 ASP H 3.800 . 4.180 2.441 2.058 2.736 . 0 0 "[ . 1 . 2]" 1
361 1 24 ASP H 1 25 GLN H 4.220 . 4.640 4.413 4.260 4.526 . 0 0 "[ . 1 . 2]" 1
362 1 24 ASP HA 1 25 GLN H 3.340 . 3.670 2.431 2.113 2.833 . 0 0 "[ . 1 . 2]" 1
363 1 24 ASP HB3 1 25 GLN H 4.830 . 5.310 3.489 2.583 4.064 . 0 0 "[ . 1 . 2]" 1
364 1 24 ASP HB2 1 25 GLN H 4.830 . 5.310 3.886 3.605 4.384 . 0 0 "[ . 1 . 2]" 1
365 1 25 GLN H 1 25 GLN HG2 3.730 . 4.100 3.132 1.970 4.110 0.010 11 0 "[ . 1 . 2]" 1
366 1 25 GLN H 1 25 GLN HG3 3.730 . 4.100 2.919 1.799 3.995 0.001 7 0 "[ . 1 . 2]" 1
367 1 25 GLN H 1 25 GLN HB2 3.860 . 4.250 2.752 2.331 3.845 . 0 0 "[ . 1 . 2]" 1
368 1 25 GLN H 1 25 GLN HB3 3.860 . 4.250 3.580 3.126 3.822 . 0 0 "[ . 1 . 2]" 1
369 1 33 ALA MB 1 34 ASP H 4.380 . 4.820 2.617 2.353 3.080 . 0 0 "[ . 1 . 2]" 1
370 1 34 ASP HA 1 35 ILE H 2.880 . 3.170 2.178 2.113 2.228 . 0 0 "[ . 1 . 2]" 1
371 1 34 ASP HB2 1 35 ILE H 5.070 . 5.580 3.921 2.882 4.323 . 0 0 "[ . 1 . 2]" 1
372 1 34 ASP HB3 1 35 ILE H 5.070 . 5.580 3.725 2.923 4.307 . 0 0 "[ . 1 . 2]" 1
373 1 35 ILE H 1 35 ILE MG 3.900 . 4.290 3.797 3.737 3.862 . 0 0 "[ . 1 . 2]" 1
374 1 37 ALA H 1 37 ALA MB 2.420 . 2.660 2.503 2.321 2.679 0.019 10 0 "[ . 1 . 2]" 1
375 1 40 ARG H 1 41 VAL H 3.970 . 4.370 4.133 3.955 4.315 . 0 0 "[ . 1 . 2]" 1
376 1 41 VAL H 1 43 HIS H 5.500 . 6.050 5.940 5.617 6.053 0.003 3 0 "[ . 1 . 2]" 1
377 1 19 LEU HA 1 41 VAL H 4.740 . 5.210 4.935 4.537 5.161 . 0 0 "[ . 1 . 2]" 1
378 1 41 VAL H 1 41 VAL HB 2.510 . 2.760 2.509 2.457 2.542 . 0 0 "[ . 1 . 2]" 1
379 1 41 VAL H 1 41 VAL MG1 3.790 . 4.170 3.791 3.772 3.810 . 0 0 "[ . 1 . 2]" 1
380 1 41 VAL H 1 41 VAL MG2 2.690 . 2.960 2.396 2.147 2.554 . 0 0 "[ . 1 . 2]" 1
381 1 15 ALA H 1 45 GLU HB3 5.500 . 6.050 5.816 5.436 6.051 0.001 12 0 "[ . 1 . 2]" 1
382 1 15 ALA H 1 15 ALA MB 2.840 . 3.120 2.342 2.234 2.753 . 0 0 "[ . 1 . 2]" 1
383 1 15 ALA H 1 31 VAL MG1 4.800 . 5.280 4.371 2.484 5.284 0.004 18 0 "[ . 1 . 2]" 1
384 1 15 ALA H 1 31 VAL MG2 4.800 . 5.280 3.247 1.921 5.107 . 0 0 "[ . 1 . 2]" 1
385 1 41 VAL MG2 1 43 HIS H 4.390 . 4.830 4.759 4.467 4.837 0.007 6 0 "[ . 1 . 2]" 1
386 1 41 VAL MG1 1 43 HIS H 2.710 . 2.980 2.569 2.126 2.744 . 0 0 "[ . 1 . 2]" 1
387 1 18 VAL MG1 1 43 HIS H 4.480 . 4.930 3.412 3.007 3.827 . 0 0 "[ . 1 . 2]" 1
388 1 18 VAL MG2 1 43 HIS H 4.480 . 4.930 3.587 3.236 4.331 . 0 0 "[ . 1 . 2]" 1
389 1 41 VAL HB 1 43 HIS H 4.520 . 4.970 4.883 4.406 4.976 0.006 5 0 "[ . 1 . 2]" 1
390 1 43 HIS H 1 43 HIS HB3 3.880 . 4.270 3.285 2.849 3.881 . 0 0 "[ . 1 . 2]" 1
391 1 43 HIS H 1 43 HIS HB2 3.880 . 4.270 3.145 2.705 3.466 . 0 0 "[ . 1 . 2]" 1
392 1 42 VAL HB 1 43 HIS H 3.900 . 4.290 2.816 2.445 4.118 . 0 0 "[ . 1 . 2]" 1
393 1 17 PHE HB3 1 43 HIS H 5.500 . 6.050 4.711 4.308 5.250 . 0 0 "[ . 1 . 2]" 1
394 1 41 VAL HA 1 43 HIS H 3.600 . 3.960 3.691 3.522 3.879 . 0 0 "[ . 1 . 2]" 1
395 1 42 VAL HA 1 43 HIS H 3.530 . 3.880 3.490 3.274 3.531 . 0 0 "[ . 1 . 2]" 1
396 1 17 PHE HA 1 43 HIS H 5.500 . 6.050 5.421 5.108 5.712 . 0 0 "[ . 1 . 2]" 1
397 1 19 LEU HA 1 43 HIS H 5.320 . 5.850 4.903 4.444 5.262 . 0 0 "[ . 1 . 2]" 1
398 1 18 VAL H 1 43 HIS H 3.540 . 3.890 3.309 3.003 3.670 . 0 0 "[ . 1 . 2]" 1
399 1 42 VAL H 1 43 HIS H 2.550 . 2.800 2.315 2.111 2.537 . 0 0 "[ . 1 . 2]" 1
400 1 43 HIS HA 1 44 GLY H 2.880 . 3.170 2.292 2.219 2.506 . 0 0 "[ . 1 . 2]" 1
401 1 17 PHE HD1 1 45 GLU H 4.190 . 4.610 3.907 3.203 4.465 . 0 0 "[ . 1 . 2]" 1
402 1 45 GLU H 1 45 GLU HG2 3.560 . 3.920 3.112 1.896 3.440 . 0 0 "[ . 1 . 2]" 1
403 1 45 GLU H 1 45 GLU HG3 3.550 . 3.900 1.925 1.780 2.678 0.020 19 0 "[ . 1 . 2]" 1
404 1 45 GLU H 1 45 GLU HB3 3.230 . 3.550 3.208 2.922 3.473 . 0 0 "[ . 1 . 2]" 1
405 1 15 ALA MB 1 45 GLU H 5.240 . 5.760 4.932 4.603 5.358 . 0 0 "[ . 1 . 2]" 1
406 1 45 GLU H 1 46 ALA H 4.090 . 4.500 4.079 3.997 4.156 . 0 0 "[ . 1 . 2]" 1
407 1 46 ALA H 1 47 SER H 4.590 . 5.050 4.442 4.371 4.494 . 0 0 "[ . 1 . 2]" 1
408 1 17 PHE HA 1 46 ALA H 5.500 . 6.050 4.278 3.568 4.723 . 0 0 "[ . 1 . 2]" 1
409 1 44 GLY HA3 1 46 ALA H 3.740 . 5.110 5.110 5.084 5.119 0.009 15 0 "[ . 1 . 2]" 1
410 1 45 GLU HG3 1 46 ALA H 4.540 . 4.990 4.984 4.784 5.031 0.041 7 0 "[ . 1 . 2]" 1
411 1 46 ALA H 1 46 ALA MB 2.760 . 3.040 2.510 2.383 2.672 . 0 0 "[ . 1 . 2]" 1
412 1 47 SER HA 1 48 ARG H 2.960 . 3.260 2.146 2.099 2.174 . 0 0 "[ . 1 . 2]" 1
413 1 48 ARG H 1 49 ALA MB 4.680 . 5.150 4.435 4.284 4.603 . 0 0 "[ . 1 . 2]" 1
414 1 48 ARG H 1 48 ARG HG2 4.670 . 5.140 4.448 4.101 4.598 . 0 0 "[ . 1 . 2]" 1
415 1 48 ARG H 1 48 ARG HG3 4.670 . 5.140 4.470 4.385 4.559 . 0 0 "[ . 1 . 2]" 1
416 1 48 ARG H 1 50 ALA H 4.610 . 5.070 4.200 4.034 4.411 . 0 0 "[ . 1 . 2]" 1
417 1 49 ALA H 1 50 ALA H 3.060 . 3.370 2.708 2.602 2.785 . 0 0 "[ . 1 . 2]" 1
418 1 50 ALA H 1 51 CYS H 2.960 . 3.260 2.595 2.495 2.730 . 0 0 "[ . 1 . 2]" 1
419 1 48 ARG HA 1 50 ALA H 4.900 . 5.390 4.394 4.179 4.609 . 0 0 "[ . 1 . 2]" 1
420 1 50 ALA H 1 51 CYS HB2 5.140 . 5.650 4.759 4.646 4.945 . 0 0 "[ . 1 . 2]" 1
421 1 49 ALA MB 1 50 ALA H 2.850 . 3.130 2.548 2.352 2.701 . 0 0 "[ . 1 . 2]" 1
422 1 16 PHE HA 1 31 VAL H 4.360 . 4.800 2.721 2.245 3.171 . 0 0 "[ . 1 . 2]" 1
423 1 31 VAL H 1 31 VAL MG2 3.970 . 4.370 2.196 1.873 3.787 . 0 0 "[ . 1 . 2]" 1
424 1 64 PRO HA 1 65 LYS H 2.580 . 2.840 2.211 2.109 2.447 . 0 0 "[ . 1 . 2]" 1
425 1 42 VAL HB 1 54 TYR QD 4.500 . 4.950 4.757 4.213 4.929 . 0 0 "[ . 1 . 2]" 1
426 1 42 VAL HB 1 54 TYR QE 4.270 . 4.700 3.896 3.070 4.429 . 0 0 "[ . 1 . 2]" 1
427 1 16 PHE HD2 1 48 ARG HB2 3.860 . 4.250 4.215 3.834 4.266 0.016 14 0 "[ . 1 . 2]" 1
428 1 17 PHE HD2 1 44 GLY HA2 4.770 . 5.250 3.328 2.582 4.834 . 0 0 "[ . 1 . 2]" 1
429 1 17 PHE HD1 1 44 GLY HA2 5.060 . 5.570 3.917 3.201 4.328 . 0 0 "[ . 1 . 2]" 1
430 1 16 PHE HE1 1 46 ALA MB 5.350 . 5.890 4.442 4.324 4.596 . 0 0 "[ . 1 . 2]" 1
431 1 16 PHE HE1 1 28 LEU MD1 4.500 . 4.950 4.627 4.162 4.954 0.004 12 0 "[ . 1 . 2]" 1
432 1 7 ASN HA 1 8 PRO QD 2.990 . 3.290 1.941 1.798 2.105 0.002 19 0 "[ . 1 . 2]" 1
433 1 7 ASN QB 1 8 PRO HA 5.030 . 5.530 4.759 4.376 5.176 . 0 0 "[ . 1 . 2]" 1
434 1 7 ASN QB 1 8 PRO QD 4.560 . 5.020 3.259 2.108 3.790 . 0 0 "[ . 1 . 2]" 1
435 1 7 ASN QB 1 9 PHE H 4.680 . 5.150 3.405 2.570 5.146 . 0 0 "[ . 1 . 2]" 1
436 1 8 PRO QB 1 9 PHE H 4.060 . 4.470 3.546 2.528 3.994 . 0 0 "[ . 1 . 2]" 1
437 1 8 PRO QG 1 9 PHE H 3.990 . 4.390 3.541 2.227 4.080 . 0 0 "[ . 1 . 2]" 1
438 1 9 PHE H 1 9 PHE QB 3.010 . 3.310 2.717 2.357 3.313 0.003 12 0 "[ . 1 . 2]" 1
439 1 14 GLY QA 1 15 ALA H 2.680 . 2.950 2.190 2.101 2.283 . 0 0 "[ . 1 . 2]" 1
440 1 15 ALA H 1 31 VAL QG 3.990 . 4.390 2.912 1.916 4.052 . 0 0 "[ . 1 . 2]" 1
441 1 15 ALA HA 1 31 VAL QG 4.760 . 5.240 3.799 3.504 4.135 . 0 0 "[ . 1 . 2]" 1
442 1 15 ALA MB 1 31 VAL QG 2.850 . 3.130 1.948 1.791 2.338 0.009 8 0 "[ . 1 . 2]" 1
443 1 16 PHE H 1 31 VAL QG 5.440 . 5.980 3.615 2.801 4.291 . 0 0 "[ . 1 . 2]" 1
444 1 16 PHE HA 1 31 VAL QG 3.780 . 4.160 2.983 2.189 4.024 . 0 0 "[ . 1 . 2]" 1
445 1 16 PHE HD1 1 48 ARG QG 5.340 . 5.870 5.039 3.250 5.883 0.013 8 0 "[ . 1 . 2]" 1
446 1 16 PHE HD2 1 48 ARG QG 5.340 . 5.870 4.333 3.411 5.210 . 0 0 "[ . 1 . 2]" 1
447 1 17 PHE HA 1 18 VAL QG 5.160 . 5.680 3.531 3.416 3.758 . 0 0 "[ . 1 . 2]" 1
448 1 18 VAL H 1 18 VAL QG 3.920 . 4.310 2.305 2.097 2.549 . 0 0 "[ . 1 . 2]" 1
449 1 18 VAL H 1 43 HIS QB 4.500 . 4.950 3.570 2.948 4.003 . 0 0 "[ . 1 . 2]" 1
450 1 18 VAL QG 1 19 LEU H 4.410 . 4.850 3.159 3.047 3.215 . 0 0 "[ . 1 . 2]" 1
451 1 18 VAL QG 1 28 LEU HA 4.350 . 4.790 3.848 3.506 4.294 . 0 0 "[ . 1 . 2]" 1
452 1 18 VAL QG 1 28 LEU HG 4.430 . 4.870 4.477 4.069 4.874 0.004 14 0 "[ . 1 . 2]" 1
453 1 18 VAL QG 1 28 LEU MD1 3.600 . 3.960 2.573 1.980 3.941 . 0 0 "[ . 1 . 2]" 1
454 1 18 VAL QG 1 28 LEU MD2 2.900 . 3.190 2.750 2.146 3.191 0.001 19 0 "[ . 1 . 2]" 1
455 1 18 VAL QG 1 42 VAL H 4.430 . 4.870 3.187 2.896 3.420 . 0 0 "[ . 1 . 2]" 1
456 1 18 VAL QG 1 42 VAL HB 3.350 . 3.690 2.189 1.811 3.696 0.006 17 0 "[ . 1 . 2]" 1
457 1 18 VAL QG 1 43 HIS H 3.700 . 4.070 3.100 2.860 3.587 . 0 0 "[ . 1 . 2]" 1
458 1 18 VAL QG 1 51 CYS HA 3.300 . 3.630 3.081 2.815 3.395 . 0 0 "[ . 1 . 2]" 1
459 1 18 VAL QG 1 51 CYS HB2 3.590 . 3.950 3.504 3.128 3.776 . 0 0 "[ . 1 . 2]" 1
460 1 18 VAL QG 1 51 CYS HB3 3.390 . 3.730 2.146 1.798 2.470 0.002 5 0 "[ . 1 . 2]" 1
461 1 18 VAL QG 1 54 TYR H 5.440 . 5.980 5.206 4.893 5.579 . 0 0 "[ . 1 . 2]" 1
462 1 18 VAL QG 1 54 TYR QB 4.820 . 5.300 3.560 3.073 4.131 . 0 0 "[ . 1 . 2]" 1
463 1 18 VAL QG 1 54 TYR QD 4.290 . 4.720 2.872 2.413 3.473 . 0 0 "[ . 1 . 2]" 1
464 1 19 LEU HA 1 39 TRP QB 4.700 . 5.170 4.579 4.110 5.005 . 0 0 "[ . 1 . 2]" 1
465 1 19 LEU HA 1 42 VAL QG 4.240 . 4.660 3.813 3.246 4.223 . 0 0 "[ . 1 . 2]" 1
466 1 19 LEU HB2 1 27 SER QB 4.790 . 5.270 4.277 3.670 5.038 . 0 0 "[ . 1 . 2]" 1
467 1 19 LEU HB2 1 39 TRP QB 4.910 . 5.400 4.907 4.493 5.160 . 0 0 "[ . 1 . 2]" 1
468 1 19 LEU HB3 1 27 SER QB 4.830 . 5.310 2.738 2.101 3.571 . 0 0 "[ . 1 . 2]" 1
469 1 19 LEU HB3 1 39 TRP QB 5.100 . 5.610 4.972 4.187 5.448 . 0 0 "[ . 1 . 2]" 1
470 1 19 LEU MD1 1 39 TRP QB 3.500 . 3.850 1.815 1.792 2.103 0.008 20 0 "[ . 1 . 2]" 1
471 1 19 LEU MD2 1 36 PRO QG 3.830 . 4.210 3.673 2.989 4.131 . 0 0 "[ . 1 . 2]" 1
472 1 19 LEU MD2 1 39 TRP QB 3.400 . 3.740 2.631 2.246 3.036 . 0 0 "[ . 1 . 2]" 1
473 1 20 VAL H 1 39 TRP QB 4.800 . 5.280 4.193 3.364 4.683 . 0 0 "[ . 1 . 2]" 1
474 1 20 VAL H 1 42 VAL QG 3.380 . 3.720 3.417 3.087 3.648 . 0 0 "[ . 1 . 2]" 1
475 1 20 VAL HA 1 42 VAL QG 4.810 . 5.290 4.531 4.393 4.664 . 0 0 "[ . 1 . 2]" 1
476 1 20 VAL HB 1 42 VAL QG 3.160 . 3.480 2.944 2.558 3.306 . 0 0 "[ . 1 . 2]" 1
477 1 20 VAL QG 1 21 ASN H 4.710 . 5.180 2.474 2.242 2.640 . 0 0 "[ . 1 . 2]" 1
478 1 20 VAL QG 1 24 ASP H 4.820 . 5.300 4.035 3.530 4.490 . 0 0 "[ . 1 . 2]" 1
479 1 20 VAL QG 1 24 ASP QB 4.310 . 4.740 3.590 2.259 4.595 . 0 0 "[ . 1 . 2]" 1
480 1 20 VAL QG 1 26 HIS HA 4.020 . 4.420 2.345 1.793 3.071 0.007 1 0 "[ . 1 . 2]" 1
481 1 21 ASN H 1 42 VAL QG 5.440 . 5.980 5.929 5.764 5.992 0.012 19 0 "[ . 1 . 2]" 1
482 1 21 ASN HA 1 22 ASP QB 4.820 . 5.300 4.256 4.076 4.582 . 0 0 "[ . 1 . 2]" 1
483 1 21 ASN QB 1 22 ASP H 4.430 . 4.870 2.955 1.797 3.521 0.003 18 0 "[ . 1 . 2]" 1
484 1 21 ASN QB 1 23 GLU H 4.780 . 5.260 3.107 2.531 3.521 . 0 0 "[ . 1 . 2]" 1
485 1 22 ASP H 1 22 ASP QB 2.830 . 3.110 2.275 2.211 2.511 . 0 0 "[ . 1 . 2]" 1
486 1 22 ASP H 1 23 GLU QB 5.000 . 5.500 4.883 4.519 5.371 . 0 0 "[ . 1 . 2]" 1
487 1 23 GLU H 1 23 GLU QB 3.650 . 4.020 2.578 2.365 2.925 . 0 0 "[ . 1 . 2]" 1
488 1 23 GLU H 1 23 GLU QG 3.970 . 4.370 2.560 1.868 3.116 . 0 0 "[ . 1 . 2]" 1
489 1 23 GLU HA 1 23 GLU QG 3.610 . 3.970 2.783 2.276 3.514 . 0 0 "[ . 1 . 2]" 1
490 1 25 GLN H 1 25 GLN QB 3.060 . 3.370 2.598 2.302 3.219 . 0 0 "[ . 1 . 2]" 1
491 1 25 GLN H 1 25 GLN QG 3.200 . 3.520 2.377 1.792 3.500 0.008 7 0 "[ . 1 . 2]" 1
492 1 26 HIS H 1 55 VAL QG 5.440 . 5.980 5.237 4.806 5.617 . 0 0 "[ . 1 . 2]" 1
493 1 26 HIS HA 1 55 VAL QG 4.280 . 4.710 3.919 3.287 4.371 . 0 0 "[ . 1 . 2]" 1
494 1 26 HIS QB 1 55 VAL QG 3.760 . 4.140 2.309 1.797 2.810 0.003 15 0 "[ . 1 . 2]" 1
495 1 28 LEU HG 1 52 LEU QD 3.400 . 3.740 2.294 1.789 3.507 0.011 12 0 "[ . 1 . 2]" 1
496 1 28 LEU MD1 1 48 ARG QD 4.390 . 4.830 3.550 2.133 4.840 0.010 12 0 "[ . 1 . 2]" 1
497 1 29 TRP HA 1 30 PRO QD 3.210 . 3.530 1.848 1.793 1.956 0.007 7 0 "[ . 1 . 2]" 1
498 1 29 TRP HD1 1 35 ILE QG 4.780 . 5.260 2.356 1.933 3.267 . 0 0 "[ . 1 . 2]" 1
499 1 29 TRP HE1 1 35 ILE QG 4.640 . 5.100 2.472 1.902 3.858 . 0 0 "[ . 1 . 2]" 1
500 1 31 VAL HA 1 31 VAL QG 2.990 . 3.290 2.261 2.133 2.348 . 0 0 "[ . 1 . 2]" 1
501 1 31 VAL QG 1 45 GLU H 5.280 . 5.810 4.909 4.238 5.348 . 0 0 "[ . 1 . 2]" 1
502 1 31 VAL QG 1 45 GLU HA 5.110 . 5.620 4.817 4.120 5.249 . 0 0 "[ . 1 . 2]" 1
503 1 31 VAL QG 1 45 GLU HB3 3.460 . 3.810 3.566 2.626 3.828 0.018 3 0 "[ . 1 . 2]" 1
504 1 31 VAL QG 1 45 GLU HG2 4.080 . 4.490 3.670 2.933 4.081 . 0 0 "[ . 1 . 2]" 1
505 1 31 VAL QG 1 45 GLU HG3 4.430 . 4.870 4.162 3.299 4.885 0.015 5 0 "[ . 1 . 2]" 1
506 1 34 ASP HA 1 35 ILE QG 4.390 . 4.830 3.537 3.310 4.042 . 0 0 "[ . 1 . 2]" 1
507 1 34 ASP QB 1 35 ILE H 4.390 . 4.830 3.285 2.824 3.839 . 0 0 "[ . 1 . 2]" 1
508 1 35 ILE HA 1 35 ILE QG 3.600 . 3.960 2.461 2.382 2.733 . 0 0 "[ . 1 . 2]" 1
509 1 35 ILE HA 1 36 PRO QG 4.190 . 4.610 3.848 3.788 3.904 . 0 0 "[ . 1 . 2]" 1
510 1 36 PRO QB 1 37 ALA H 3.280 . 3.610 1.838 1.779 2.359 0.021 17 0 "[ . 1 . 2]" 1
511 1 36 PRO QB 1 39 TRP HD1 4.130 . 4.540 4.263 3.423 4.554 0.014 9 0 "[ . 1 . 2]" 1
512 1 36 PRO QG 1 37 ALA H 4.440 . 4.880 2.980 1.898 3.959 . 0 0 "[ . 1 . 2]" 1
513 1 36 PRO QG 1 39 TRP HD1 4.020 . 4.420 3.568 2.613 4.413 . 0 0 "[ . 1 . 2]" 1
514 1 37 ALA MB 1 38 GLY QA 4.050 . 4.460 3.533 3.459 3.660 . 0 0 "[ . 1 . 2]" 1
515 1 38 GLY QA 1 39 TRP HD1 4.550 . 5.010 4.323 3.367 4.771 . 0 0 "[ . 1 . 2]" 1
516 1 39 TRP QB 1 40 ARG H 3.580 . 3.940 2.557 2.080 2.970 . 0 0 "[ . 1 . 2]" 1
517 1 40 ARG H 1 40 ARG QB 3.600 . 3.960 2.608 2.411 2.751 . 0 0 "[ . 1 . 2]" 1
518 1 40 ARG H 1 40 ARG QG 4.400 . 4.840 4.044 3.441 4.386 . 0 0 "[ . 1 . 2]" 1
519 1 40 ARG H 1 42 VAL QG 5.370 . 5.910 5.029 4.570 5.554 . 0 0 "[ . 1 . 2]" 1
520 1 40 ARG QB 1 40 ARG QD 2.660 . 2.930 2.332 2.119 2.855 . 0 0 "[ . 1 . 2]" 1
521 1 40 ARG QB 1 41 VAL H 4.450 . 4.890 3.692 3.172 3.909 . 0 0 "[ . 1 . 2]" 1
522 1 40 ARG QG 1 41 VAL H 4.190 . 4.610 3.499 2.722 4.507 . 0 0 "[ . 1 . 2]" 1
523 1 40 ARG QD 1 41 VAL H 4.650 . 5.120 3.429 2.335 5.124 0.004 20 0 "[ . 1 . 2]" 1
524 1 41 VAL HA 1 42 VAL QG 3.930 . 4.320 3.547 3.253 3.632 . 0 0 "[ . 1 . 2]" 1
525 1 42 VAL H 1 42 VAL QG 3.620 . 3.980 2.170 1.871 2.404 . 0 0 "[ . 1 . 2]" 1
526 1 42 VAL H 1 43 HIS QB 5.190 . 5.710 4.580 4.112 4.956 . 0 0 "[ . 1 . 2]" 1
527 1 42 VAL QG 1 43 HIS H 4.400 . 4.840 3.290 2.997 3.437 . 0 0 "[ . 1 . 2]" 1
528 1 43 HIS H 1 43 HIS QB 3.090 . 3.400 2.791 2.639 2.895 . 0 0 "[ . 1 . 2]" 1
529 1 43 HIS QB 1 44 GLY H 3.930 . 4.320 3.229 2.455 3.625 . 0 0 "[ . 1 . 2]" 1
530 1 47 SER H 1 47 SER QB 3.490 . 3.840 2.625 2.145 2.715 . 0 0 "[ . 1 . 2]" 1
531 1 47 SER QB 1 48 ARG H 3.900 . 4.290 3.151 3.091 3.652 . 0 0 "[ . 1 . 2]" 1
532 1 47 SER QB 1 49 ALA H 4.000 . 4.400 3.294 3.109 3.625 . 0 0 "[ . 1 . 2]" 1
533 1 47 SER QB 1 50 ALA MB 4.580 . 5.040 2.205 1.846 3.254 . 0 0 "[ . 1 . 2]" 1
534 1 48 ARG H 1 48 ARG QD 4.750 . 5.220 4.405 3.995 4.804 . 0 0 "[ . 1 . 2]" 1
535 1 48 ARG HA 1 48 ARG QG 3.120 . 3.430 2.610 2.206 3.034 . 0 0 "[ . 1 . 2]" 1
536 1 48 ARG HA 1 48 ARG QD 3.690 . 4.060 2.885 2.095 3.930 . 0 0 "[ . 1 . 2]" 1
537 1 48 ARG HB3 1 48 ARG QD 3.670 . 4.040 2.902 2.125 3.469 . 0 0 "[ . 1 . 2]" 1
538 1 48 ARG QG 1 49 ALA H 4.490 . 4.940 3.876 3.182 4.526 . 0 0 "[ . 1 . 2]" 1
539 1 48 ARG QG 1 51 CYS H 5.200 . 5.720 5.070 4.488 5.222 . 0 0 "[ . 1 . 2]" 1
540 1 48 ARG QG 1 52 LEU H 4.490 . 4.940 4.328 3.630 4.941 0.001 17 0 "[ . 1 . 2]" 1
541 1 48 ARG QD 1 49 ALA H 4.790 . 5.270 4.117 3.145 4.809 . 0 0 "[ . 1 . 2]" 1
542 1 48 ARG QD 1 51 CYS HB2 4.380 . 4.820 3.953 2.992 4.830 0.010 11 0 "[ . 1 . 2]" 1
543 1 48 ARG QD 1 52 LEU H 4.230 . 4.650 4.066 3.206 4.657 0.007 11 0 "[ . 1 . 2]" 1
544 1 48 ARG QD 1 52 LEU HG 4.710 . 5.180 3.722 2.030 5.058 . 0 0 "[ . 1 . 2]" 1
545 1 49 ALA H 1 52 LEU QD 4.660 . 5.130 4.467 4.124 5.070 . 0 0 "[ . 1 . 2]" 1
546 1 49 ALA HA 1 52 LEU QD 3.890 . 4.280 3.029 2.097 3.898 . 0 0 "[ . 1 . 2]" 1
547 1 50 ALA H 1 52 LEU QD 5.440 . 5.980 5.174 4.802 5.793 . 0 0 "[ . 1 . 2]" 1
548 1 50 ALA H 1 53 ASP QB 4.840 . 5.320 4.598 4.337 4.881 . 0 0 "[ . 1 . 2]" 1
549 1 50 ALA HA 1 53 ASP QB 3.300 . 3.630 2.441 2.045 2.710 . 0 0 "[ . 1 . 2]" 1
550 1 50 ALA MB 1 53 ASP QB 4.270 . 4.700 3.762 3.438 4.017 . 0 0 "[ . 1 . 2]" 1
551 1 51 CYS H 1 52 LEU QD 5.440 . 5.980 4.500 4.022 5.119 . 0 0 "[ . 1 . 2]" 1
552 1 51 CYS HA 1 54 TYR QB 3.490 . 3.840 2.608 2.400 2.799 . 0 0 "[ . 1 . 2]" 1
553 1 51 CYS HB2 1 52 LEU QD 4.600 . 5.060 3.439 2.637 4.126 . 0 0 "[ . 1 . 2]" 1
554 1 52 LEU H 1 52 LEU QD 3.630 . 3.990 2.690 2.162 3.237 . 0 0 "[ . 1 . 2]" 1
555 1 52 LEU HA 1 52 LEU QD 3.320 . 3.650 2.058 1.800 2.451 0.000 12 0 "[ . 1 . 2]" 1
556 1 52 LEU HA 1 55 VAL QG 3.040 . 3.340 1.977 1.809 2.117 . 0 0 "[ . 1 . 2]" 1
557 1 52 LEU QD 1 53 ASP H 4.390 . 4.830 3.951 3.861 4.076 . 0 0 "[ . 1 . 2]" 1
558 1 52 LEU QD 1 56 GLU HG3 4.760 . 5.240 3.779 3.096 4.409 . 0 0 "[ . 1 . 2]" 1
559 1 53 ASP H 1 53 ASP QB 2.820 . 3.100 2.236 2.205 2.309 . 0 0 "[ . 1 . 2]" 1
560 1 53 ASP H 1 54 TYR QB 5.340 . 5.870 4.456 4.355 4.544 . 0 0 "[ . 1 . 2]" 1
561 1 53 ASP QB 1 54 TYR H 3.650 . 4.020 2.422 2.278 2.617 . 0 0 "[ . 1 . 2]" 1
562 1 54 TYR H 1 55 VAL QG 4.910 . 5.400 3.747 3.704 3.814 . 0 0 "[ . 1 . 2]" 1
563 1 54 TYR HA 1 55 VAL QG 5.180 . 5.700 4.475 4.427 4.505 . 0 0 "[ . 1 . 2]" 1
564 1 54 TYR HA 1 57 LYS QD 3.670 . 4.040 3.570 2.097 4.046 0.006 16 0 "[ . 1 . 2]" 1
565 1 54 TYR HA 1 58 ASN QD 4.300 . 4.730 3.636 2.983 4.480 . 0 0 "[ . 1 . 2]" 1
566 1 54 TYR QB 1 55 VAL H 3.360 . 3.700 2.440 2.345 2.587 . 0 0 "[ . 1 . 2]" 1
567 1 54 TYR QB 1 55 VAL QG 4.160 . 4.580 2.900 2.762 3.070 . 0 0 "[ . 1 . 2]" 1
568 1 54 TYR QD 1 55 VAL QG 4.360 . 4.800 2.601 2.202 3.273 . 0 0 "[ . 1 . 2]" 1
569 1 55 VAL H 1 55 VAL QG 3.950 . 4.350 1.908 1.834 1.934 . 0 0 "[ . 1 . 2]" 1
570 1 55 VAL QG 1 56 GLU H 3.840 . 4.220 2.186 2.092 2.288 . 0 0 "[ . 1 . 2]" 1
571 1 55 VAL QG 1 56 GLU HA 4.080 . 4.490 3.240 3.123 3.425 . 0 0 "[ . 1 . 2]" 1
572 1 55 VAL QG 1 56 GLU HG2 4.760 . 5.240 2.468 1.916 3.352 . 0 0 "[ . 1 . 2]" 1
573 1 55 VAL QG 1 56 GLU HG3 4.710 . 5.180 3.049 2.245 3.557 . 0 0 "[ . 1 . 2]" 1
574 1 56 GLU HB2 1 57 LYS QG 4.720 . 5.190 3.727 3.369 4.149 . 0 0 "[ . 1 . 2]" 1
575 1 57 LYS H 1 57 LYS QG 3.580 . 3.940 2.683 2.217 2.931 . 0 0 "[ . 1 . 2]" 1
576 1 57 LYS HA 1 57 LYS QG 3.170 . 3.490 2.322 2.248 2.495 . 0 0 "[ . 1 . 2]" 1
577 1 57 LYS HA 1 57 LYS QD 4.600 . 5.060 4.029 3.947 4.212 . 0 0 "[ . 1 . 2]" 1
578 1 57 LYS HB2 1 58 ASN QD 4.460 . 4.910 3.375 2.472 4.007 . 0 0 "[ . 1 . 2]" 1
579 1 57 LYS HB3 1 58 ASN QD 4.830 . 5.310 3.772 2.827 4.534 . 0 0 "[ . 1 . 2]" 1
580 1 57 LYS QG 1 58 ASN H 4.810 . 5.290 4.394 4.033 4.551 . 0 0 "[ . 1 . 2]" 1
581 1 58 ASN H 1 58 ASN QB 3.030 . 3.330 2.281 2.189 2.447 . 0 0 "[ . 1 . 2]" 1
582 1 58 ASN H 1 58 ASN QD 3.470 . 3.820 2.589 2.179 3.077 . 0 0 "[ . 1 . 2]" 1
583 1 59 TRP H 1 59 TRP QB 3.560 . 3.920 2.738 2.218 3.346 . 0 0 "[ . 1 . 2]" 1
584 1 64 PRO QB 1 65 LYS H 3.640 . 4.000 3.324 2.542 3.839 . 0 0 "[ . 1 . 2]" 1
585 1 65 LYS H 1 65 LYS QB 3.530 . 3.880 2.592 2.153 3.288 . 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 26
_Distance_constraint_stats_list.Viol_count 87
_Distance_constraint_stats_list.Viol_total 9.613
_Distance_constraint_stats_list.Viol_max 0.015
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0055
_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 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 VAL 0.071 0.011 2 0 "[ . 1 . 2]"
1 19 LEU 0.045 0.010 3 0 "[ . 1 . 2]"
1 20 VAL 0.011 0.006 17 0 "[ . 1 . 2]"
1 27 SER 0.045 0.010 3 0 "[ . 1 . 2]"
1 29 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ARG 0.011 0.006 17 0 "[ . 1 . 2]"
1 42 VAL 0.029 0.010 6 0 "[ . 1 . 2]"
1 43 HIS 0.042 0.011 2 0 "[ . 1 . 2]"
1 47 SER 0.020 0.006 20 0 "[ . 1 . 2]"
1 48 ARG 0.050 0.015 16 0 "[ . 1 . 2]"
1 49 ALA 0.021 0.008 18 0 "[ . 1 . 2]"
1 50 ALA 0.015 0.008 4 0 "[ . 1 . 2]"
1 51 CYS 0.118 0.015 10 0 "[ . 1 . 2]"
1 52 LEU 0.071 0.015 16 0 "[ . 1 . 2]"
1 53 ASP 0.150 0.015 9 0 "[ . 1 . 2]"
1 54 TYR 0.015 0.008 4 0 "[ . 1 . 2]"
1 55 VAL 0.098 0.015 10 0 "[ . 1 . 2]"
1 56 GLU 0.021 0.005 2 0 "[ . 1 . 2]"
1 57 LYS 0.129 0.015 9 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 20 VAL H 1 40 ARG O 2.000 . 2.000 1.907 1.749 2.006 0.006 17 0 "[ . 1 . 2]" 2
2 1 20 VAL N 1 40 ARG O 3.000 . 3.000 2.846 2.718 2.971 . 0 0 "[ . 1 . 2]" 2
3 1 18 VAL O 1 42 VAL H 2.000 . 2.000 1.956 1.811 2.010 0.010 6 0 "[ . 1 . 2]" 2
4 1 18 VAL O 1 42 VAL N 3.000 . 3.000 2.880 2.705 2.950 . 0 0 "[ . 1 . 2]" 2
5 1 17 PHE H 1 29 TRP O 2.000 . 2.000 1.766 1.702 1.852 . 0 0 "[ . 1 . 2]" 2
6 1 17 PHE N 1 29 TRP O 3.000 . 3.000 2.735 2.679 2.786 . 0 0 "[ . 1 . 2]" 2
7 1 19 LEU H 1 27 SER O 2.000 . 2.000 1.970 1.847 2.010 0.010 3 0 "[ . 1 . 2]" 2
8 1 19 LEU N 1 27 SER O 3.000 . 3.000 2.853 2.762 2.923 . 0 0 "[ . 1 . 2]" 2
9 1 15 ALA O 1 31 VAL H 2.000 . 2.000 1.767 1.666 1.958 . 0 0 "[ . 1 . 2]" 2
10 1 15 ALA O 1 31 VAL N 3.200 . 3.200 2.721 2.605 2.921 . 0 0 "[ . 1 . 2]" 2
11 1 18 VAL H 1 43 HIS O 2.000 . 2.000 1.950 1.830 2.011 0.011 2 0 "[ . 1 . 2]" 2
12 1 18 VAL N 1 43 HIS O 3.000 . 3.000 2.887 2.786 2.974 . 0 0 "[ . 1 . 2]" 2
13 1 53 ASP O 1 57 LYS H 2.000 . 2.000 1.991 1.774 2.015 0.015 9 0 "[ . 1 . 2]" 2
14 1 53 ASP O 1 57 LYS N 3.000 . 3.000 2.908 2.708 2.979 . 0 0 "[ . 1 . 2]" 2
15 1 52 LEU O 1 56 GLU H 2.000 . 2.000 1.952 1.795 2.005 0.005 2 0 "[ . 1 . 2]" 2
16 1 52 LEU O 1 56 GLU N 3.000 . 3.000 2.894 2.738 2.966 . 0 0 "[ . 1 . 2]" 2
17 1 51 CYS O 1 55 VAL H 2.000 . 2.000 1.983 1.832 2.015 0.015 10 0 "[ . 1 . 2]" 2
18 1 51 CYS O 1 55 VAL N 3.000 . 3.000 2.943 2.780 2.989 . 0 0 "[ . 1 . 2]" 2
19 1 50 ALA O 1 54 TYR H 2.000 . 2.000 1.913 1.805 2.008 0.008 4 0 "[ . 1 . 2]" 2
20 1 50 ALA O 1 54 TYR N 3.000 . 3.000 2.837 2.727 2.980 . 0 0 "[ . 1 . 2]" 2
21 1 49 ALA O 1 53 ASP H 2.000 . 2.000 1.910 1.793 2.008 0.008 18 0 "[ . 1 . 2]" 2
22 1 49 ALA O 1 53 ASP N 3.000 . 3.000 2.855 2.739 2.980 . 0 0 "[ . 1 . 2]" 2
23 1 48 ARG O 1 52 LEU H 2.000 . 2.000 1.934 1.763 2.015 0.015 16 0 "[ . 1 . 2]" 2
24 1 48 ARG O 1 52 LEU N 3.000 . 3.000 2.907 2.740 3.001 0.001 16 0 "[ . 1 . 2]" 2
25 1 47 SER O 1 51 CYS H 2.000 . 2.000 1.950 1.854 2.006 0.006 20 0 "[ . 1 . 2]" 2
26 1 47 SER O 1 51 CYS N 3.000 . 3.000 2.878 2.760 2.960 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Monday, May 13, 2024 9:43:32 PM GMT (wattos1)