NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633043 |
6bl9   |
30372 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bl9
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 577
_Distance_constraint_stats_list.Viol_count 615
_Distance_constraint_stats_list.Viol_total 431.264
_Distance_constraint_stats_list.Viol_max 0.154
_Distance_constraint_stats_list.Viol_rms 0.0106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0351
_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 1 GLU 0.754 0.140 9 0 "[ . 1 . 2]"
1 2 GLU 0.943 0.140 9 0 "[ . 1 . 2]"
1 3 THR 0.478 0.072 18 0 "[ . 1 . 2]"
1 4 GLU 0.531 0.072 18 0 "[ . 1 . 2]"
1 5 GLU 0.448 0.053 4 0 "[ . 1 . 2]"
1 6 PRO 0.544 0.046 11 0 "[ . 1 . 2]"
1 7 ILE 6.491 0.140 18 0 "[ . 1 . 2]"
1 8 ARG 1.028 0.100 18 0 "[ . 1 . 2]"
1 9 HIS 0.386 0.040 6 0 "[ . 1 . 2]"
1 10 ALA 0.491 0.090 5 0 "[ . 1 . 2]"
1 11 LYS 1.158 0.102 8 0 "[ . 1 . 2]"
1 12 LYS 0.119 0.105 4 0 "[ . 1 . 2]"
1 13 ASN 1.266 0.105 4 0 "[ . 1 . 2]"
1 14 PRO 0.453 0.040 6 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLU 0.144 0.055 18 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLU 0.050 0.033 20 0 "[ . 1 . 2]"
1 19 CYS 1.056 0.106 16 0 "[ . 1 . 2]"
1 20 LYS 0.919 0.106 16 0 "[ . 1 . 2]"
1 21 LYS 0.174 0.043 15 0 "[ . 1 . 2]"
1 22 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 CYS 0.226 0.055 16 0 "[ . 1 . 2]"
1 24 ALA 0.050 0.029 17 0 "[ . 1 . 2]"
1 25 ASP 0.031 0.031 20 0 "[ . 1 . 2]"
1 26 ALA 0.021 0.021 3 0 "[ . 1 . 2]"
1 27 PHE 5.492 0.154 19 0 "[ . 1 . 2]"
1 28 ALA 0.021 0.021 3 0 "[ . 1 . 2]"
1 29 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ASP 0.043 0.031 20 0 "[ . 1 . 2]"
1 32 GLN 0.466 0.043 15 0 "[ . 1 . 2]"
1 33 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LYS 0.215 0.052 16 0 "[ . 1 . 2]"
1 35 ILE 0.490 0.053 16 0 "[ . 1 . 2]"
1 36 ALA 0.056 0.023 8 0 "[ . 1 . 2]"
1 37 LYS 0.188 0.064 18 0 "[ . 1 . 2]"
1 38 ALA 0.887 0.085 16 0 "[ . 1 . 2]"
1 39 GLU 0.280 0.054 4 0 "[ . 1 . 2]"
1 40 ASN 0.524 0.041 11 0 "[ . 1 . 2]"
1 41 PHE 0.615 0.066 8 0 "[ . 1 . 2]"
1 42 LYS 0.612 0.066 8 0 "[ . 1 . 2]"
1 43 ASP 0.256 0.043 4 0 "[ . 1 . 2]"
1 44 TYR 0.670 0.090 5 0 "[ . 1 . 2]"
1 45 TYR 2.547 0.100 18 0 "[ . 1 . 2]"
1 46 CYS 0.489 0.065 20 0 "[ . 1 . 2]"
1 47 ASN 0.317 0.053 4 0 "[ . 1 . 2]"
1 48 CYS 1.609 0.096 19 0 "[ . 1 . 2]"
1 49 HIS 3.584 0.126 3 0 "[ . 1 . 2]"
1 50 ILE 2.581 0.126 3 0 "[ . 1 . 2]"
1 51 ILE 0.137 0.080 19 0 "[ . 1 . 2]"
1 52 ILE 0.050 0.020 16 0 "[ . 1 . 2]"
1 53 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 THR HA 1 4 GLU H 2.420 . 3.040 2.170 2.085 2.304 . 0 0 "[ . 1 . 2]" 1
2 1 4 GLU HA 1 5 GLU H 2.370 . 2.940 2.106 1.998 2.212 . 0 0 "[ . 1 . 2]" 1
3 1 5 GLU HA 1 6 PRO HD2 2.505 . 3.210 2.572 2.271 2.694 . 0 0 "[ . 1 . 2]" 1
4 1 5 GLU HA 1 6 PRO HD3 2.505 . 3.210 2.041 1.938 2.213 . 0 0 "[ . 1 . 2]" 1
5 1 6 PRO HA 1 7 ILE H 2.450 . 3.100 2.106 2.062 2.140 . 0 0 "[ . 1 . 2]" 1
6 1 8 ARG H 1 9 HIS H 3.265 . 4.730 4.478 4.363 4.549 . 0 0 "[ . 1 . 2]" 1
7 1 9 HIS HA 1 10 ALA H 2.390 . 2.980 2.307 2.165 2.480 . 0 0 "[ . 1 . 2]" 1
8 1 37 LYS HA 1 38 ALA H 2.350 . 2.900 2.404 2.258 2.557 . 0 0 "[ . 1 . 2]" 1
9 1 35 ILE HA 1 36 ALA H 2.440 . 3.080 2.151 2.101 2.198 . 0 0 "[ . 1 . 2]" 1
10 1 34 LYS H 1 35 ILE H 2.605 . 3.410 2.474 2.250 2.618 . 0 0 "[ . 1 . 2]" 1
11 1 33 SER H 1 34 LYS H 2.625 . 3.450 2.297 2.088 2.702 . 0 0 "[ . 1 . 2]" 1
12 1 32 GLN H 1 33 SER H 2.710 . 3.620 2.506 2.372 2.691 . 0 0 "[ . 1 . 2]" 1
13 1 31 ASP H 1 32 GLN H 3.225 . 4.650 4.478 4.379 4.564 . 0 0 "[ . 1 . 2]" 1
14 1 31 ASP HA 1 32 GLN H 2.380 . 2.960 2.107 2.068 2.158 . 0 0 "[ . 1 . 2]" 1
15 1 30 GLY H 1 31 ASP H 2.715 . 3.630 2.324 2.095 2.526 . 0 0 "[ . 1 . 2]" 1
16 1 29 ASN H 1 30 GLY H 2.750 . 3.700 2.717 2.648 2.800 . 0 0 "[ . 1 . 2]" 1
17 1 28 ALA H 1 29 ASN H 2.780 . 3.760 2.240 2.064 2.473 . 0 0 "[ . 1 . 2]" 1
18 1 26 ALA H 1 27 PHE H 2.615 . 3.430 2.603 2.490 2.678 . 0 0 "[ . 1 . 2]" 1
19 1 25 ASP H 1 26 ALA H 2.700 . 3.600 2.812 2.728 2.921 . 0 0 "[ . 1 . 2]" 1
20 1 24 ALA H 1 25 ASP H 2.715 . 3.630 2.710 2.497 2.909 . 0 0 "[ . 1 . 2]" 1
21 1 22 ALA H 1 23 CYS H 2.640 . 3.480 2.688 2.589 2.762 . 0 0 "[ . 1 . 2]" 1
22 1 19 CYS H 1 20 LYS H 2.825 . 3.850 2.827 2.716 2.945 . 0 0 "[ . 1 . 2]" 1
23 1 11 LYS HA 1 12 LYS H 2.400 . 3.000 2.200 2.067 2.324 . 0 0 "[ . 1 . 2]" 1
24 1 11 LYS H 1 12 LYS H 3.405 . 5.010 4.130 3.883 4.394 . 0 0 "[ . 1 . 2]" 1
25 1 38 ALA HA 1 39 GLU H 2.410 . 3.020 2.180 2.060 2.377 . 0 0 "[ . 1 . 2]" 1
26 1 39 GLU HA 1 40 ASN H 2.595 . 3.390 2.382 2.231 2.508 . 0 0 "[ . 1 . 2]" 1
27 1 2 GLU HA 1 3 THR H 2.410 . 3.020 2.260 2.071 2.464 . 0 0 "[ . 1 . 2]" 1
28 1 1 GLU HA 1 2 GLU H 2.545 . 3.290 2.345 1.905 3.358 0.068 16 0 "[ . 1 . 2]" 1
29 1 52 ILE H 1 53 HIS H 2.685 . 3.570 2.391 2.041 2.872 . 0 0 "[ . 1 . 2]" 1
30 1 50 ILE HA 1 51 ILE H 2.415 . 3.030 2.152 2.075 2.206 . 0 0 "[ . 1 . 2]" 1
31 1 50 ILE H 1 51 ILE H 3.425 . 5.050 4.418 4.282 4.504 . 0 0 "[ . 1 . 2]" 1
32 1 49 HIS HA 1 50 ILE H 2.415 . 3.030 2.119 2.058 2.192 . 0 0 "[ . 1 . 2]" 1
33 1 47 ASN HA 1 48 CYS H 2.420 . 3.040 2.098 2.049 2.147 . 0 0 "[ . 1 . 2]" 1
34 1 46 CYS HA 1 47 ASN H 2.470 . 3.140 2.167 2.023 2.234 . 0 0 "[ . 1 . 2]" 1
35 1 45 TYR HA 1 46 CYS H 2.420 . 3.040 2.103 2.042 2.206 . 0 0 "[ . 1 . 2]" 1
36 1 43 ASP HA 1 44 TYR H 2.425 . 3.050 2.096 2.049 2.133 . 0 0 "[ . 1 . 2]" 1
37 1 42 LYS HA 1 43 ASP H 2.365 . 2.930 2.563 2.462 2.679 . 0 0 "[ . 1 . 2]" 1
38 1 13 ASN HA 1 14 PRO HD2 2.695 . 3.590 2.538 2.001 2.860 . 0 0 "[ . 1 . 2]" 1
39 1 13 ASN HA 1 14 PRO HD3 2.695 . 3.590 2.123 1.926 2.821 . 0 0 "[ . 1 . 2]" 1
40 1 16 GLU H 1 17 GLY H 2.840 . 3.880 2.777 2.551 3.030 . 0 0 "[ . 1 . 2]" 1
41 1 9 HIS HB2 1 9 HIS HD2 2.750 . 3.700 2.790 2.681 2.915 . 0 0 "[ . 1 . 2]" 1
42 1 13 ASN HA 1 13 ASN HD21 2.950 . 4.100 2.773 1.892 3.038 . 0 0 "[ . 1 . 2]" 1
43 1 38 ALA HA 1 47 ASN H 3.340 . 4.880 4.594 4.386 4.806 . 0 0 "[ . 1 . 2]" 1
44 1 20 LYS HA 1 24 ALA H 3.180 . 4.560 3.865 3.619 4.228 . 0 0 "[ . 1 . 2]" 1
45 1 18 GLU HA 1 21 LYS H 3.055 . 4.310 3.769 3.493 4.132 . 0 0 "[ . 1 . 2]" 1
46 1 20 LYS HA 1 22 ALA H 3.565 . 5.330 4.480 4.278 4.669 . 0 0 "[ . 1 . 2]" 1
47 1 24 ALA HA 1 28 ALA H 2.880 . 3.960 3.078 2.845 3.460 . 0 0 "[ . 1 . 2]" 1
48 1 24 ALA HA 1 27 PHE H 3.135 . 4.470 3.654 3.581 3.747 . 0 0 "[ . 1 . 2]" 1
49 1 6 PRO HA 1 47 ASN H 3.650 . 5.500 4.372 4.058 4.612 . 0 0 "[ . 1 . 2]" 1
50 1 40 ASN HA 1 41 PHE H 2.540 . 3.280 2.096 2.030 2.151 . 0 0 "[ . 1 . 2]" 1
51 1 38 ALA HA 1 49 HIS H 3.010 . 4.220 3.193 2.932 3.480 . 0 0 "[ . 1 . 2]" 1
52 1 13 ASN HA 1 44 TYR H 3.555 . 5.310 3.884 3.475 4.139 . 0 0 "[ . 1 . 2]" 1
53 1 23 CYS HA 1 27 PHE H 3.310 . 4.820 4.471 4.081 4.807 . 0 0 "[ . 1 . 2]" 1
54 1 9 HIS H 1 44 TYR HA 3.340 . 4.880 3.607 3.253 3.966 . 0 0 "[ . 1 . 2]" 1
55 1 44 TYR HA 1 44 TYR QD 2.615 . 3.430 2.915 2.741 3.072 . 0 0 "[ . 1 . 2]" 1
56 1 49 HIS HB2 1 49 HIS HD2 2.865 . 3.930 3.007 2.834 3.114 . 0 0 "[ . 1 . 2]" 1
57 1 40 ASN HA 1 40 ASN HD22 2.910 . 4.020 3.809 3.540 4.004 . 0 0 "[ . 1 . 2]" 1
58 1 13 ASN HA 1 40 ASN HD22 2.960 . 4.120 2.908 2.521 3.542 . 0 0 "[ . 1 . 2]" 1
59 1 40 ASN HD22 1 43 ASP HA 2.975 . 4.150 3.111 2.698 3.460 . 0 0 "[ . 1 . 2]" 1
60 1 40 ASN HD22 1 44 TYR H 3.105 . 4.410 3.511 2.905 4.074 . 0 0 "[ . 1 . 2]" 1
61 1 13 ASN HD21 1 40 ASN HD22 3.375 . 4.950 3.471 2.541 4.372 . 0 0 "[ . 1 . 2]" 1
62 1 40 ASN HD22 1 41 PHE H 3.395 . 4.990 3.960 3.457 4.287 . 0 0 "[ . 1 . 2]" 1
63 1 40 ASN HD22 1 42 LYS H 3.080 . 4.360 3.306 2.878 3.729 . 0 0 "[ . 1 . 2]" 1
64 1 39 GLU H 1 47 ASN H 2.770 . 3.740 2.939 2.775 3.106 . 0 0 "[ . 1 . 2]" 1
65 1 12 LYS HG2 1 44 TYR H 3.440 . 5.080 4.226 3.701 4.723 . 0 0 "[ . 1 . 2]" 1
66 1 12 LYS HA 1 44 TYR H 2.590 . 3.380 2.578 2.121 3.052 . 0 0 "[ . 1 . 2]" 1
67 1 43 ASP HB3 1 44 TYR H 2.975 . 4.150 3.399 3.036 3.567 . 0 0 "[ . 1 . 2]" 1
68 1 43 ASP HB2 1 44 TYR H 3.150 . 4.500 4.229 4.083 4.357 . 0 0 "[ . 1 . 2]" 1
69 1 18 GLU H 1 19 CYS H 2.720 . 3.640 2.709 2.548 2.845 . 0 0 "[ . 1 . 2]" 1
70 1 16 GLU HA 1 19 CYS H 2.920 . 4.040 3.509 2.982 3.755 . 0 0 "[ . 1 . 2]" 1
71 1 25 ASP H 1 27 PHE H 3.455 . 5.110 4.126 4.030 4.225 . 0 0 "[ . 1 . 2]" 1
72 1 27 PHE H 1 29 ASN H 3.625 . 5.450 2.990 2.628 3.401 . 0 0 "[ . 1 . 2]" 1
73 1 27 PHE HB3 1 28 ALA H 3.275 . 4.750 3.455 3.135 3.954 . 0 0 "[ . 1 . 2]" 1
74 1 27 PHE HB2 1 28 ALA H 3.275 . 4.750 2.792 2.453 3.345 . 0 0 "[ . 1 . 2]" 1
75 1 26 ALA MB 1 27 PHE H 2.575 . 3.350 3.168 2.978 3.347 . 0 0 "[ . 1 . 2]" 1
76 1 9 HIS HD2 1 22 ALA MB 2.345 . 2.890 2.028 1.871 2.273 . 0 0 "[ . 1 . 2]" 1
77 1 40 ASN HA 1 40 ASN HD21 2.555 . 3.310 2.574 1.959 2.955 . 0 0 "[ . 1 . 2]" 1
78 1 46 CYS H 1 46 CYS HB2 2.680 . 3.560 2.673 2.574 3.011 . 0 0 "[ . 1 . 2]" 1
79 1 10 ALA MB 1 11 LYS H 2.775 . 3.750 3.513 2.906 3.703 . 0 0 "[ . 1 . 2]" 1
80 1 45 TYR QD 1 46 CYS H 2.680 . 3.560 3.577 3.523 3.625 0.065 20 0 "[ . 1 . 2]" 1
81 1 6 PRO HA 1 47 ASN HA 2.550 . 3.300 2.200 1.981 2.475 . 0 0 "[ . 1 . 2]" 1
82 1 4 GLU HA 1 49 HIS HA 2.760 . 3.720 2.709 2.312 2.983 . 0 0 "[ . 1 . 2]" 1
83 1 38 ALA HA 1 48 CYS HA 2.775 . 3.750 2.605 2.224 2.830 . 0 0 "[ . 1 . 2]" 1
84 1 2 GLU HA 1 51 ILE HA 2.650 . 3.500 2.652 2.235 3.463 . 0 0 "[ . 1 . 2]" 1
85 1 8 ARG HA 1 45 TYR HA 2.600 . 3.400 2.703 2.369 3.005 . 0 0 "[ . 1 . 2]" 1
86 1 7 ILE HA 1 8 ARG H 2.360 . 2.920 2.371 2.270 2.443 . 0 0 "[ . 1 . 2]" 1
87 1 48 CYS HA 1 49 HIS H 2.450 . 3.100 2.178 2.143 2.236 . 0 0 "[ . 1 . 2]" 1
88 1 4 GLU HA 1 50 ILE H 3.010 . 4.220 3.574 3.000 3.943 . 0 0 "[ . 1 . 2]" 1
89 1 7 ILE H 1 47 ASN HA 2.995 . 4.190 3.436 3.198 3.646 . 0 0 "[ . 1 . 2]" 1
90 1 8 ARG HA 1 46 CYS H 2.985 . 4.170 3.931 3.579 4.171 0.001 17 0 "[ . 1 . 2]" 1
91 1 33 SER H 1 33 SER HB3 2.795 . 3.790 3.370 2.483 3.636 . 0 0 "[ . 1 . 2]" 1
92 1 23 CYS HB2 1 24 ALA H 2.680 . 3.560 2.604 2.426 3.022 . 0 0 "[ . 1 . 2]" 1
93 1 19 CYS HB3 1 20 LYS H 2.980 . 4.160 3.546 3.347 3.779 . 0 0 "[ . 1 . 2]" 1
94 1 19 CYS HB2 1 20 LYS H 2.770 . 3.740 2.666 2.387 3.045 . 0 0 "[ . 1 . 2]" 1
95 1 19 CYS HB3 1 38 ALA HA 3.210 . 4.620 4.358 4.071 4.670 0.050 16 0 "[ . 1 . 2]" 1
96 1 19 CYS HB2 1 38 ALA HA 3.585 . 5.370 4.877 4.663 5.226 . 0 0 "[ . 1 . 2]" 1
97 1 8 ARG HB2 1 9 HIS H 3.005 . 4.210 4.013 3.820 4.213 0.003 15 0 "[ . 1 . 2]" 1
98 1 47 ASN H 1 47 ASN HB3 2.710 . 3.620 2.513 2.413 2.579 . 0 0 "[ . 1 . 2]" 1
99 1 47 ASN H 1 47 ASN HB2 2.805 . 3.810 2.768 2.664 2.919 . 0 0 "[ . 1 . 2]" 1
100 1 40 ASN H 1 40 ASN HB2 2.885 . 3.970 2.676 2.556 2.840 . 0 0 "[ . 1 . 2]" 1
101 1 19 CYS H 1 19 CYS HB3 2.785 . 3.770 3.586 3.541 3.630 . 0 0 "[ . 1 . 2]" 1
102 1 19 CYS H 1 19 CYS HB2 2.565 . 3.330 2.448 2.299 2.536 . 0 0 "[ . 1 . 2]" 1
103 1 21 LYS HA 1 32 GLN HE22 3.115 . 4.430 3.253 2.784 3.797 . 0 0 "[ . 1 . 2]" 1
104 1 10 ALA HA 1 44 TYR QD 3.050 . 4.300 2.512 2.095 2.845 . 0 0 "[ . 1 . 2]" 1
105 1 49 HIS H 1 49 HIS HB3 2.885 . 3.970 3.663 3.628 3.693 . 0 0 "[ . 1 . 2]" 1
106 1 49 HIS H 1 49 HIS HB2 2.695 . 3.590 2.501 2.449 2.569 . 0 0 "[ . 1 . 2]" 1
107 1 27 PHE H 1 27 PHE HB2 2.855 . 3.910 2.620 2.499 2.732 . 0 0 "[ . 1 . 2]" 1
108 1 27 PHE H 1 27 PHE HB3 2.855 . 3.910 3.765 3.685 3.844 . 0 0 "[ . 1 . 2]" 1
109 1 23 CYS HA 1 27 PHE QD 2.930 . 4.060 2.643 2.289 3.071 . 0 0 "[ . 1 . 2]" 1
110 1 23 CYS HA 1 27 PHE QE 3.000 . 4.200 3.596 3.291 3.986 . 0 0 "[ . 1 . 2]" 1
111 1 27 PHE QE 1 50 ILE MD 2.840 . 3.880 2.921 1.915 3.275 . 0 0 "[ . 1 . 2]" 1
112 1 27 PHE QE 1 48 CYS HB2 2.715 . 3.630 3.668 3.605 3.726 0.096 19 0 "[ . 1 . 2]" 1
113 1 27 PHE HA 1 27 PHE QD 2.485 . 3.170 2.635 2.487 3.028 . 0 0 "[ . 1 . 2]" 1
114 1 27 PHE HA 1 27 PHE QE 3.055 . 4.310 4.369 4.328 4.464 0.154 19 0 "[ . 1 . 2]" 1
115 1 41 PHE H 1 41 PHE HB3 2.905 . 4.010 2.422 2.327 2.483 . 0 0 "[ . 1 . 2]" 1
116 1 41 PHE H 1 41 PHE HB2 2.905 . 4.010 2.786 2.691 2.900 . 0 0 "[ . 1 . 2]" 1
117 1 45 TYR H 1 45 TYR HB2 2.880 . 3.960 2.723 2.685 2.780 . 0 0 "[ . 1 . 2]" 1
118 1 45 TYR H 1 45 TYR HB3 2.880 . 3.960 3.814 3.788 3.854 . 0 0 "[ . 1 . 2]" 1
119 1 41 PHE QE 1 42 LYS HG3 3.550 . 5.300 5.277 5.037 5.366 0.066 8 0 "[ . 1 . 2]" 1
120 1 32 GLN H 1 32 GLN HB3 2.825 . 3.850 3.653 3.615 3.703 . 0 0 "[ . 1 . 2]" 1
121 1 32 GLN H 1 32 GLN HG3 2.700 . 3.600 2.455 2.278 2.791 . 0 0 "[ . 1 . 2]" 1
122 1 32 GLN H 1 32 GLN HB2 2.825 . 3.850 2.541 2.455 2.692 . 0 0 "[ . 1 . 2]" 1
123 1 32 GLN H 1 32 GLN HG2 2.700 . 3.600 3.518 3.080 3.638 0.038 17 0 "[ . 1 . 2]" 1
124 1 21 LYS HB2 1 32 GLN HE21 2.930 . 4.060 3.345 2.578 4.092 0.032 19 0 "[ . 1 . 2]" 1
125 1 13 ASN H 1 13 ASN HB3 2.955 . 4.110 3.278 2.655 3.954 . 0 0 "[ . 1 . 2]" 1
126 1 13 ASN H 1 13 ASN HB2 2.955 . 4.110 2.985 2.697 3.213 . 0 0 "[ . 1 . 2]" 1
127 1 47 ASN HB3 1 47 ASN HD22 2.905 . 4.010 3.470 3.452 3.506 . 0 0 "[ . 1 . 2]" 1
128 1 21 LYS HB2 1 32 GLN HE22 3.015 . 4.230 3.142 2.182 4.038 . 0 0 "[ . 1 . 2]" 1
129 1 47 ASN HB3 1 47 ASN HD21 2.905 . 4.010 2.224 2.164 2.292 . 0 0 "[ . 1 . 2]" 1
130 1 27 PHE H 1 27 PHE QD 2.885 . 3.970 3.405 2.816 3.718 . 0 0 "[ . 1 . 2]" 1
131 1 16 GLU HA 1 19 CYS HB2 2.740 . 3.680 2.599 2.233 2.926 . 0 0 "[ . 1 . 2]" 1
132 1 20 LYS HA 1 23 CYS H 2.970 . 4.140 3.486 3.236 3.851 . 0 0 "[ . 1 . 2]" 1
133 1 16 GLU HA 1 20 LYS H 3.025 . 4.250 3.678 2.930 3.990 . 0 0 "[ . 1 . 2]" 1
134 1 20 LYS H 1 20 LYS HB2 2.720 . 3.640 2.594 2.268 3.660 0.020 2 0 "[ . 1 . 2]" 1
135 1 20 LYS H 1 20 LYS HB3 2.720 . 3.640 2.952 2.512 3.654 0.014 6 0 "[ . 1 . 2]" 1
136 1 16 GLU HA 1 19 CYS HB3 3.125 . 4.450 4.231 3.816 4.505 0.055 18 0 "[ . 1 . 2]" 1
137 1 21 LYS H 1 21 LYS HB2 2.425 . 3.050 2.532 2.259 2.785 . 0 0 "[ . 1 . 2]" 1
138 1 21 LYS H 1 21 LYS HB3 2.530 . 3.260 2.491 2.358 2.648 . 0 0 "[ . 1 . 2]" 1
139 1 3 THR H 1 3 THR HB 2.945 . 4.090 2.690 2.402 3.172 . 0 0 "[ . 1 . 2]" 1
140 1 3 THR H 1 3 THR MG 2.935 . 4.070 3.397 2.081 3.965 . 0 0 "[ . 1 . 2]" 1
141 1 5 GLU H 1 50 ILE MD 2.990 . 4.180 3.905 3.482 4.232 0.052 9 0 "[ . 1 . 2]" 1
142 1 49 HIS H 1 50 ILE MD 3.650 . 5.500 5.023 3.503 5.514 0.014 12 0 "[ . 1 . 2]" 1
143 1 50 ILE MD 1 51 ILE H 3.650 . 5.500 5.043 4.267 5.322 . 0 0 "[ . 1 . 2]" 1
144 1 3 THR H 1 50 ILE MD 3.535 . 5.270 4.846 4.244 5.288 0.018 20 0 "[ . 1 . 2]" 1
145 1 48 CYS H 1 50 ILE MD 3.485 . 5.170 4.799 4.177 5.155 . 0 0 "[ . 1 . 2]" 1
146 1 50 ILE H 1 50 ILE MD 2.955 . 4.110 3.412 2.750 3.668 . 0 0 "[ . 1 . 2]" 1
147 1 20 LYS HA 1 23 CYS HB3 3.020 . 4.240 4.123 3.824 4.295 0.055 16 0 "[ . 1 . 2]" 1
148 1 43 ASP H 1 43 ASP HB2 2.570 . 3.340 2.557 2.451 2.751 . 0 0 "[ . 1 . 2]" 1
149 1 5 GLU HB3 1 50 ILE MD 2.620 . 3.440 2.637 2.210 3.475 0.035 15 0 "[ . 1 . 2]" 1
150 1 50 ILE HB 1 50 ILE MD 2.765 . 3.730 2.568 2.331 3.277 . 0 0 "[ . 1 . 2]" 1
151 1 50 ILE MD 1 50 ILE MG 2.525 . 3.250 1.986 1.936 2.059 . 0 0 "[ . 1 . 2]" 1
152 1 50 ILE HA 1 50 ILE MG 2.570 . 3.340 2.183 2.129 2.242 . 0 0 "[ . 1 . 2]" 1
153 1 50 ILE H 1 50 ILE HG13 2.800 . 3.800 2.346 1.909 3.551 . 0 0 "[ . 1 . 2]" 1
154 1 50 ILE H 1 50 ILE HB 2.555 . 3.310 2.727 2.589 2.886 . 0 0 "[ . 1 . 2]" 1
155 1 48 CYS HB2 1 50 ILE MD 2.670 . 3.540 2.847 2.168 3.293 . 0 0 "[ . 1 . 2]" 1
156 1 7 ILE H 1 7 ILE HG13 2.960 . 4.120 2.968 2.885 3.045 . 0 0 "[ . 1 . 2]" 1
157 1 7 ILE HG13 1 46 CYS H 3.145 . 4.490 2.677 2.574 2.764 . 0 0 "[ . 1 . 2]" 1
158 1 28 ALA MB 1 29 ASN H 3.015 . 4.230 3.433 3.238 3.573 . 0 0 "[ . 1 . 2]" 1
159 1 7 ILE H 1 7 ILE HG12 2.810 . 3.820 2.297 2.195 2.561 . 0 0 "[ . 1 . 2]" 1
160 1 6 PRO HB2 1 7 ILE H 2.905 . 4.010 3.923 3.673 4.003 . 0 0 "[ . 1 . 2]" 1
161 1 6 PRO HB3 1 7 ILE H 2.905 . 4.010 3.911 3.663 4.044 0.034 5 0 "[ . 1 . 2]" 1
162 1 7 ILE HB 1 8 ARG H 2.770 . 3.740 2.485 2.377 2.790 . 0 0 "[ . 1 . 2]" 1
163 1 7 ILE HB 1 27 PHE QD 3.545 . 5.290 5.385 5.336 5.430 0.140 18 0 "[ . 1 . 2]" 1
164 1 7 ILE HB 1 27 PHE QE 2.810 . 3.820 3.793 3.337 3.916 0.096 20 0 "[ . 1 . 2]" 1
165 1 12 LYS HA 1 44 TYR QD 2.765 . 3.730 3.059 2.877 3.370 . 0 0 "[ . 1 . 2]" 1
166 1 12 LYS HA 1 44 TYR QE 2.820 . 3.840 3.321 3.012 3.681 . 0 0 "[ . 1 . 2]" 1
167 1 37 LYS H 1 49 HIS HB3 2.820 . 3.840 3.497 3.130 3.718 . 0 0 "[ . 1 . 2]" 1
168 1 37 LYS H 1 49 HIS HB2 2.615 . 3.430 1.962 1.773 2.223 0.027 16 0 "[ . 1 . 2]" 1
169 1 35 ILE HA 1 37 LYS H 3.100 . 4.400 3.982 3.721 4.288 . 0 0 "[ . 1 . 2]" 1
170 1 35 ILE MG 1 37 LYS H 2.635 . 3.470 2.722 2.352 3.199 . 0 0 "[ . 1 . 2]" 1
171 1 37 LYS H 1 49 HIS H 3.015 . 4.230 3.233 3.083 3.403 . 0 0 "[ . 1 . 2]" 1
172 1 35 ILE HA 1 51 ILE H 3.210 . 4.620 3.218 2.856 3.775 . 0 0 "[ . 1 . 2]" 1
173 1 3 THR H 1 49 HIS HA 3.310 . 4.820 4.157 3.795 4.507 . 0 0 "[ . 1 . 2]" 1
174 1 2 GLU HA 1 3 THR HB 3.645 . 5.490 4.625 4.296 4.931 . 0 0 "[ . 1 . 2]" 1
175 1 1 GLU HB2 1 2 GLU H 3.490 . 5.180 3.982 2.349 4.510 . 0 0 "[ . 1 . 2]" 1
176 1 1 GLU HB3 1 2 GLU H 3.490 . 5.180 3.793 2.461 4.671 . 0 0 "[ . 1 . 2]" 1
177 1 2 GLU HA 1 52 ILE HB 3.465 . 5.130 4.385 3.133 5.133 0.003 13 0 "[ . 1 . 2]" 1
178 1 2 GLU HA 1 2 GLU HG2 2.935 . 4.070 3.375 2.627 3.819 . 0 0 "[ . 1 . 2]" 1
179 1 2 GLU HA 1 2 GLU HG3 2.935 . 4.070 2.720 2.488 3.101 . 0 0 "[ . 1 . 2]" 1
180 1 12 LYS HG3 1 44 TYR QD 3.325 . 4.850 3.526 2.711 4.112 . 0 0 "[ . 1 . 2]" 1
181 1 12 LYS HG3 1 44 TYR QE 2.895 . 3.990 3.055 2.394 3.751 . 0 0 "[ . 1 . 2]" 1
182 1 9 HIS H 1 9 HIS HB3 2.920 . 4.040 2.778 2.593 2.973 . 0 0 "[ . 1 . 2]" 1
183 1 10 ALA H 1 10 ALA MB 2.355 . 2.910 2.303 2.241 2.346 . 0 0 "[ . 1 . 2]" 1
184 1 16 GLU HA 1 16 GLU HG2 2.890 . 3.980 2.825 2.249 3.792 . 0 0 "[ . 1 . 2]" 1
185 1 16 GLU HA 1 16 GLU HG3 2.890 . 3.980 2.969 2.457 3.743 . 0 0 "[ . 1 . 2]" 1
186 1 40 ASN H 1 40 ASN HB3 2.885 . 3.970 2.483 2.433 2.549 . 0 0 "[ . 1 . 2]" 1
187 1 52 ILE HA 1 52 ILE MG 2.520 . 3.240 2.408 2.315 2.485 . 0 0 "[ . 1 . 2]" 1
188 1 52 ILE HA 1 52 ILE MD 2.865 . 3.930 3.428 2.037 3.935 0.005 11 0 "[ . 1 . 2]" 1
189 1 8 ARG HB3 1 9 HIS H 2.955 . 4.110 3.106 2.745 3.482 . 0 0 "[ . 1 . 2]" 1
190 1 20 LYS HA 1 20 LYS HG3 2.825 . 3.850 2.981 2.425 3.870 0.020 2 0 "[ . 1 . 2]" 1
191 1 20 LYS HA 1 20 LYS HG2 2.825 . 3.850 3.088 2.464 3.850 . 0 0 "[ . 1 . 2]" 1
192 1 7 ILE HB 1 7 ILE MD 2.665 . 3.530 2.266 2.251 2.285 . 0 0 "[ . 1 . 2]" 1
193 1 36 ALA MB 1 37 LYS H 2.535 . 3.270 2.372 2.097 2.684 . 0 0 "[ . 1 . 2]" 1
194 1 5 GLU HB2 1 50 ILE MD 2.565 . 3.330 2.707 2.304 3.357 0.027 16 0 "[ . 1 . 2]" 1
195 1 51 ILE H 1 51 ILE MG 2.895 . 3.990 3.771 3.748 3.799 . 0 0 "[ . 1 . 2]" 1
196 1 8 ARG H 1 8 ARG HB2 2.520 . 3.240 2.533 2.405 2.693 . 0 0 "[ . 1 . 2]" 1
197 1 12 LYS HA 1 12 LYS HG3 2.700 . 3.600 2.619 2.397 2.774 . 0 0 "[ . 1 . 2]" 1
198 1 12 LYS HA 1 12 LYS HG2 2.825 . 3.850 3.123 2.968 3.292 . 0 0 "[ . 1 . 2]" 1
199 1 52 ILE H 1 52 ILE HG12 2.915 . 4.030 3.207 2.193 3.735 . 0 0 "[ . 1 . 2]" 1
200 1 25 ASP H 1 25 ASP HB2 2.755 . 3.710 2.435 2.271 2.621 . 0 0 "[ . 1 . 2]" 1
201 1 25 ASP H 1 25 ASP HB3 2.755 . 3.710 2.803 2.384 3.637 . 0 0 "[ . 1 . 2]" 1
202 1 46 CYS HB3 1 47 ASN H 2.920 . 4.040 3.047 2.793 3.794 . 0 0 "[ . 1 . 2]" 1
203 1 6 PRO HA 1 41 PHE QD 3.205 . 4.610 4.323 4.048 4.616 0.006 5 0 "[ . 1 . 2]" 1
204 1 45 TYR HA 1 45 TYR QD 2.760 . 3.720 2.702 2.470 2.953 . 0 0 "[ . 1 . 2]" 1
205 1 41 PHE QD 1 47 ASN HA 3.640 . 5.480 4.145 3.671 4.537 . 0 0 "[ . 1 . 2]" 1
206 1 38 ALA HA 1 49 HIS HD2 2.750 . 3.700 2.295 2.148 2.605 . 0 0 "[ . 1 . 2]" 1
207 1 13 ASN HD22 1 40 ASN HD22 3.375 . 4.950 4.305 3.268 4.974 0.024 5 0 "[ . 1 . 2]" 1
208 1 13 ASN HA 1 13 ASN HD22 2.950 . 4.100 3.810 3.456 3.946 . 0 0 "[ . 1 . 2]" 1
209 1 45 TYR HA 1 45 TYR QE 3.475 . 5.150 4.546 4.445 4.638 . 0 0 "[ . 1 . 2]" 1
210 1 6 PRO HA 1 48 CYS H 2.850 . 3.900 3.289 3.059 3.572 . 0 0 "[ . 1 . 2]" 1
211 1 2 GLU HA 1 52 ILE H 2.745 . 3.690 2.800 2.244 3.443 . 0 0 "[ . 1 . 2]" 1
212 1 5 GLU H 1 47 ASN HA 3.430 . 5.060 4.119 3.630 4.694 . 0 0 "[ . 1 . 2]" 1
213 1 40 ASN HD22 1 45 TYR H 2.965 . 4.130 3.469 3.057 4.133 0.003 15 0 "[ . 1 . 2]" 1
214 1 39 GLU H 1 46 CYS HA 3.475 . 5.150 4.521 4.130 4.833 . 0 0 "[ . 1 . 2]" 1
215 1 9 HIS H 1 45 TYR HA 2.850 . 3.900 2.961 2.723 3.306 . 0 0 "[ . 1 . 2]" 1
216 1 9 HIS HB3 1 11 LYS H 3.205 . 4.610 3.347 2.632 4.102 . 0 0 "[ . 1 . 2]" 1
217 1 11 LYS H 1 44 TYR QD 3.460 . 5.120 2.842 2.121 4.229 . 0 0 "[ . 1 . 2]" 1
218 1 10 ALA H 1 11 LYS H 3.015 . 4.230 3.172 2.269 3.901 . 0 0 "[ . 1 . 2]" 1
219 1 46 CYS HB2 1 47 ASN H 3.155 . 4.510 4.067 3.872 4.202 . 0 0 "[ . 1 . 2]" 1
220 1 43 ASP H 1 43 ASP HB3 2.765 . 3.730 3.602 3.537 3.681 . 0 0 "[ . 1 . 2]" 1
221 1 35 ILE HB 1 36 ALA H 3.245 . 4.690 4.250 4.102 4.335 . 0 0 "[ . 1 . 2]" 1
222 1 8 ARG H 1 8 ARG HD2 3.650 . 5.500 4.545 3.857 5.091 . 0 0 "[ . 1 . 2]" 1
223 1 8 ARG H 1 8 ARG HD3 3.650 . 5.500 4.521 2.396 4.990 . 0 0 "[ . 1 . 2]" 1
224 1 14 PRO HD2 1 40 ASN HD21 3.025 . 4.250 2.023 1.780 2.577 0.020 8 0 "[ . 1 . 2]" 1
225 1 14 PRO HD3 1 40 ASN HD21 3.025 . 4.250 2.999 2.132 3.654 . 0 0 "[ . 1 . 2]" 1
226 1 19 CYS HB3 1 39 GLU H 3.325 . 4.850 4.057 3.211 4.481 . 0 0 "[ . 1 . 2]" 1
227 1 39 GLU H 1 47 ASN HB3 3.430 . 5.060 3.043 2.786 3.393 . 0 0 "[ . 1 . 2]" 1
228 1 39 GLU H 1 46 CYS HB3 3.420 . 5.040 3.965 3.338 5.051 0.011 13 0 "[ . 1 . 2]" 1
229 1 19 CYS HB2 1 39 GLU H 3.245 . 4.690 4.545 3.834 4.744 0.054 4 0 "[ . 1 . 2]" 1
230 1 9 HIS HB3 1 10 ALA H 3.200 . 4.600 3.791 3.368 4.174 . 0 0 "[ . 1 . 2]" 1
231 1 9 HIS HB2 1 10 ALA H 3.175 . 4.550 4.159 3.946 4.344 . 0 0 "[ . 1 . 2]" 1
232 1 44 TYR HB2 1 45 TYR QD 3.090 . 4.380 3.875 3.511 4.286 . 0 0 "[ . 1 . 2]" 1
233 1 41 PHE QE 1 45 TYR HB2 3.470 . 5.140 4.600 4.186 4.940 . 0 0 "[ . 1 . 2]" 1
234 1 48 CYS HB3 1 49 HIS HD2 3.485 . 5.170 5.191 5.004 5.246 0.076 9 0 "[ . 1 . 2]" 1
235 1 41 PHE QD 1 47 ASN HB2 2.830 . 3.860 2.261 2.073 2.489 . 0 0 "[ . 1 . 2]" 1
236 1 27 PHE QD 1 50 ILE MD 2.800 . 3.800 2.941 2.188 3.288 . 0 0 "[ . 1 . 2]" 1
237 1 5 GLU HB2 1 27 PHE QE 3.330 . 4.860 4.327 2.878 4.888 0.028 5 0 "[ . 1 . 2]" 1
238 1 7 ILE MG 1 27 PHE QE 2.560 . 3.320 1.791 1.752 2.027 0.048 8 0 "[ . 1 . 2]" 1
239 1 42 LYS HG3 1 45 TYR QD 3.100 . 4.400 3.739 2.496 4.453 0.053 3 0 "[ . 1 . 2]" 1
240 1 34 LYS H 1 35 ILE MD 3.555 . 5.310 4.749 4.420 5.083 . 0 0 "[ . 1 . 2]" 1
241 1 49 HIS H 1 50 ILE MG 3.650 . 5.500 5.607 5.574 5.626 0.126 3 0 "[ . 1 . 2]" 1
242 1 35 ILE MD 1 36 ALA H 2.895 . 3.990 3.908 3.740 4.013 0.023 8 0 "[ . 1 . 2]" 1
243 1 52 ILE H 1 52 ILE HG13 2.915 . 4.030 2.630 1.987 4.039 0.009 16 0 "[ . 1 . 2]" 1
244 1 51 ILE MG 1 52 ILE H 2.755 . 3.710 2.902 2.557 3.274 . 0 0 "[ . 1 . 2]" 1
245 1 52 ILE H 1 52 ILE MG 2.915 . 4.030 3.790 3.753 3.836 . 0 0 "[ . 1 . 2]" 1
246 1 52 ILE H 1 52 ILE MD 3.185 . 4.570 3.616 3.240 3.926 . 0 0 "[ . 1 . 2]" 1
247 1 5 GLU H 1 5 GLU HB2 2.915 . 4.030 2.897 2.345 3.310 . 0 0 "[ . 1 . 2]" 1
248 1 52 ILE MD 1 53 HIS H 3.340 . 4.880 4.424 3.909 4.806 . 0 0 "[ . 1 . 2]" 1
249 1 27 PHE H 1 35 ILE MD 3.615 . 5.430 4.447 4.159 4.712 . 0 0 "[ . 1 . 2]" 1
250 1 33 SER H 1 33 SER HB2 2.795 . 3.790 2.582 2.435 2.724 . 0 0 "[ . 1 . 2]" 1
251 1 22 ALA HA 1 24 ALA H 3.400 . 5.000 4.319 4.170 4.432 . 0 0 "[ . 1 . 2]" 1
252 1 3 THR HB 1 4 GLU H 2.995 . 4.190 4.149 3.927 4.262 0.072 18 0 "[ . 1 . 2]" 1
253 1 9 HIS HE1 1 14 PRO HA 3.410 . 5.020 4.330 3.688 4.943 . 0 0 "[ . 1 . 2]" 1
254 1 33 SER HA 1 35 ILE H 3.170 . 4.540 3.650 3.386 3.944 . 0 0 "[ . 1 . 2]" 1
255 1 24 ALA HA 1 26 ALA H 3.425 . 5.050 4.527 4.379 4.658 . 0 0 "[ . 1 . 2]" 1
256 1 25 ASP HA 1 31 ASP H 3.385 . 4.970 4.702 4.119 5.001 0.031 20 0 "[ . 1 . 2]" 1
257 1 51 ILE HA 1 52 ILE H 2.355 . 2.910 2.135 2.074 2.210 . 0 0 "[ . 1 . 2]" 1
258 1 26 ALA HA 1 28 ALA H 3.650 . 5.500 5.230 4.800 5.521 0.021 3 0 "[ . 1 . 2]" 1
259 1 5 GLU HB3 1 27 PHE QE 2.965 . 4.130 3.543 2.702 3.961 . 0 0 "[ . 1 . 2]" 1
260 1 34 LYS HB3 1 35 ILE H 3.265 . 4.730 3.582 2.694 4.330 . 0 0 "[ . 1 . 2]" 1
261 1 27 PHE H 1 28 ALA MB 3.350 . 4.900 4.122 3.943 4.204 . 0 0 "[ . 1 . 2]" 1
262 1 3 THR MG 1 50 ILE H 3.570 . 5.340 4.095 2.937 4.955 . 0 0 "[ . 1 . 2]" 1
263 1 5 GLU HB2 1 50 ILE H 3.650 . 5.500 4.922 4.256 5.515 0.015 17 0 "[ . 1 . 2]" 1
264 1 50 ILE H 1 50 ILE MG 3.065 . 4.330 3.755 3.725 3.814 . 0 0 "[ . 1 . 2]" 1
265 1 8 ARG HA 1 9 HIS H 2.405 . 3.010 2.208 2.088 2.278 . 0 0 "[ . 1 . 2]" 1
266 1 14 PRO HA 1 15 SER H 2.390 . 2.980 2.217 2.078 2.407 . 0 0 "[ . 1 . 2]" 1
267 1 15 SER HA 1 16 GLU H 2.550 . 3.300 2.528 2.408 2.686 . 0 0 "[ . 1 . 2]" 1
268 1 15 SER H 1 15 SER HB2 2.880 . 3.960 2.842 2.441 3.570 . 0 0 "[ . 1 . 2]" 1
269 1 15 SER H 1 15 SER HB3 2.880 . 3.960 3.152 2.471 3.598 . 0 0 "[ . 1 . 2]" 1
270 1 9 HIS H 1 44 TYR HB3 3.215 . 4.630 3.307 3.113 3.726 . 0 0 "[ . 1 . 2]" 1
271 1 12 LYS HG3 1 44 TYR H 3.555 . 5.310 4.121 3.592 4.504 . 0 0 "[ . 1 . 2]" 1
272 1 4 GLU HB3 1 47 ASN HA 3.350 . 4.900 4.808 4.563 4.949 0.049 4 0 "[ . 1 . 2]" 1
273 1 5 GLU HB3 1 47 ASN HA 3.650 . 5.500 5.344 5.009 5.553 0.053 4 0 "[ . 1 . 2]" 1
274 1 49 HIS HA 1 50 ILE HB 3.650 . 5.500 4.838 4.633 5.006 . 0 0 "[ . 1 . 2]" 1
275 1 48 CYS HB3 1 50 ILE MD 3.150 . 4.500 3.392 2.275 4.001 . 0 0 "[ . 1 . 2]" 1
276 1 20 LYS HA 1 35 ILE MG 2.655 . 3.510 2.727 2.409 3.133 . 0 0 "[ . 1 . 2]" 1
277 1 20 LYS HA 1 38 ALA MB 2.560 . 3.320 2.377 1.977 3.150 . 0 0 "[ . 1 . 2]" 1
278 1 35 ILE MG 1 36 ALA H 2.600 . 3.400 2.978 2.749 3.173 . 0 0 "[ . 1 . 2]" 1
279 1 24 ALA H 1 24 ALA MB 2.330 . 2.860 2.188 2.149 2.214 . 0 0 "[ . 1 . 2]" 1
280 1 28 ALA MB 1 31 ASP H 2.755 . 3.710 2.757 2.488 2.987 . 0 0 "[ . 1 . 2]" 1
281 1 24 ALA MB 1 32 GLN HE21 3.245 . 4.690 3.170 2.805 3.690 . 0 0 "[ . 1 . 2]" 1
282 1 24 ALA MB 1 31 ASP H 2.930 . 4.060 3.508 3.005 4.072 0.012 20 0 "[ . 1 . 2]" 1
283 1 50 ILE MG 1 51 ILE H 2.685 . 3.570 2.676 2.476 2.975 . 0 0 "[ . 1 . 2]" 1
284 1 35 ILE MD 1 51 ILE H 3.480 . 5.160 3.745 3.362 4.583 . 0 0 "[ . 1 . 2]" 1
285 1 32 GLN HB2 1 33 SER H 3.170 . 4.540 3.696 3.319 3.983 . 0 0 "[ . 1 . 2]" 1
286 1 32 GLN HB3 1 33 SER H 3.170 . 4.540 4.386 4.158 4.485 . 0 0 "[ . 1 . 2]" 1
287 1 22 ALA H 1 22 ALA MB 2.385 . 2.970 2.234 2.209 2.261 . 0 0 "[ . 1 . 2]" 1
288 1 52 ILE HB 1 53 HIS H 2.620 . 3.440 2.451 1.923 2.982 . 0 0 "[ . 1 . 2]" 1
289 1 38 ALA MB 1 39 GLU H 2.695 . 3.590 2.913 2.459 3.203 . 0 0 "[ . 1 . 2]" 1
290 1 3 THR MG 1 4 GLU H 2.900 . 4.000 3.085 2.368 3.936 . 0 0 "[ . 1 . 2]" 1
291 1 26 ALA H 1 26 ALA MB 2.425 . 3.050 2.271 2.242 2.316 . 0 0 "[ . 1 . 2]" 1
292 1 42 LYS H 1 42 LYS HG3 3.335 . 4.870 4.724 4.484 4.872 0.002 4 0 "[ . 1 . 2]" 1
293 1 48 CYS H 1 48 CYS HB2 2.680 . 3.560 2.519 2.404 2.637 . 0 0 "[ . 1 . 2]" 1
294 1 5 GLU H 1 48 CYS HB2 2.920 . 4.040 3.274 3.020 4.028 . 0 0 "[ . 1 . 2]" 1
295 1 23 CYS H 1 23 CYS HB2 2.540 . 3.280 2.519 2.340 2.582 . 0 0 "[ . 1 . 2]" 1
296 1 8 ARG HA 1 45 TYR QD 2.890 . 3.980 2.697 2.416 3.042 . 0 0 "[ . 1 . 2]" 1
297 1 32 GLN HA 1 35 ILE H 3.045 . 4.290 3.488 3.257 3.949 . 0 0 "[ . 1 . 2]" 1
298 1 32 GLN HA 1 34 LYS H 3.070 . 4.340 3.891 3.474 4.319 . 0 0 "[ . 1 . 2]" 1
299 1 5 GLU H 1 49 HIS HA 3.040 . 4.280 3.781 3.240 4.019 . 0 0 "[ . 1 . 2]" 1
300 1 7 ILE MD 1 8 ARG H 2.850 . 3.900 3.818 3.619 3.931 0.031 15 0 "[ . 1 . 2]" 1
301 1 7 ILE MG 1 8 ARG H 3.015 . 4.230 3.740 3.667 4.009 . 0 0 "[ . 1 . 2]" 1
302 1 35 ILE MG 1 49 HIS H 2.870 . 3.940 2.679 2.326 3.190 . 0 0 "[ . 1 . 2]" 1
303 1 38 ALA MB 1 49 HIS H 2.830 . 3.860 3.522 3.078 3.898 0.038 6 0 "[ . 1 . 2]" 1
304 1 24 ALA MB 1 25 ASP H 2.545 . 3.290 2.156 2.038 2.301 . 0 0 "[ . 1 . 2]" 1
305 1 38 ALA H 1 38 ALA MB 2.635 . 3.470 2.622 2.492 2.715 . 0 0 "[ . 1 . 2]" 1
306 1 51 ILE H 1 51 ILE HB 2.555 . 3.310 2.540 2.447 2.597 . 0 0 "[ . 1 . 2]" 1
307 1 41 PHE H 1 42 LYS H 2.650 . 3.500 2.238 2.097 2.396 . 0 0 "[ . 1 . 2]" 1
308 1 21 LYS H 1 22 ALA H 2.670 . 3.540 2.696 2.563 2.844 . 0 0 "[ . 1 . 2]" 1
309 1 12 LYS H 1 13 ASN H 2.735 . 3.670 2.781 2.592 3.028 . 0 0 "[ . 1 . 2]" 1
310 1 27 PHE H 1 28 ALA H 2.510 . 3.220 2.125 1.926 2.260 . 0 0 "[ . 1 . 2]" 1
311 1 40 ASN HD21 1 41 PHE H 2.875 . 3.950 3.409 2.307 3.968 0.018 15 0 "[ . 1 . 2]" 1
312 1 45 TYR H 1 45 TYR QD 2.990 . 4.180 3.448 3.284 3.601 . 0 0 "[ . 1 . 2]" 1
313 1 42 LYS H 1 45 TYR H 3.230 . 4.660 3.170 3.043 3.294 . 0 0 "[ . 1 . 2]" 1
314 1 12 LYS H 1 44 TYR QE 3.090 . 4.380 3.723 3.431 4.133 . 0 0 "[ . 1 . 2]" 1
315 1 49 HIS H 1 49 HIS HD2 2.675 . 3.550 2.588 2.312 2.783 . 0 0 "[ . 1 . 2]" 1
316 1 36 ALA H 1 37 LYS H 2.580 . 3.360 2.503 2.292 2.721 . 0 0 "[ . 1 . 2]" 1
317 1 3 THR H 1 4 GLU H 3.210 . 4.620 4.309 4.088 4.457 . 0 0 "[ . 1 . 2]" 1
318 1 17 GLY H 1 18 GLU H 2.805 . 3.810 2.724 2.569 2.900 . 0 0 "[ . 1 . 2]" 1
319 1 20 LYS H 1 21 LYS H 2.740 . 3.680 2.692 2.554 2.797 . 0 0 "[ . 1 . 2]" 1
320 1 23 CYS H 1 24 ALA H 2.665 . 3.530 2.722 2.629 2.773 . 0 0 "[ . 1 . 2]" 1
321 1 3 THR H 1 50 ILE H 2.830 . 3.860 2.999 2.802 3.235 . 0 0 "[ . 1 . 2]" 1
322 1 44 TYR H 1 45 TYR H 2.855 . 3.910 2.603 2.498 2.712 . 0 0 "[ . 1 . 2]" 1
323 1 40 ASN HD21 1 44 TYR H 3.455 . 5.110 4.447 3.976 5.151 0.041 14 0 "[ . 1 . 2]" 1
324 1 43 ASP H 1 44 TYR H 3.310 . 4.820 4.436 4.375 4.508 . 0 0 "[ . 1 . 2]" 1
325 1 47 ASN H 1 48 CYS H 3.460 . 5.120 4.214 4.094 4.330 . 0 0 "[ . 1 . 2]" 1
326 1 7 ILE H 1 48 CYS H 3.325 . 4.850 3.705 3.514 3.970 . 0 0 "[ . 1 . 2]" 1
327 1 41 PHE H 1 47 ASN H 3.120 . 4.440 3.174 2.976 3.437 . 0 0 "[ . 1 . 2]" 1
328 1 44 TYR H 1 44 TYR QD 3.010 . 4.220 3.522 3.279 3.672 . 0 0 "[ . 1 . 2]" 1
329 1 7 ILE H 1 7 ILE MD 3.420 . 5.040 3.861 3.782 4.036 . 0 0 "[ . 1 . 2]" 1
330 1 7 ILE MD 1 46 CYS H 3.525 . 5.250 4.029 3.970 4.084 . 0 0 "[ . 1 . 2]" 1
331 1 7 ILE H 1 7 ILE MG 2.615 . 3.430 2.404 2.173 2.556 . 0 0 "[ . 1 . 2]" 1
332 1 42 LYS HG3 1 43 ASP H 3.275 . 4.750 2.418 1.906 2.963 . 0 0 "[ . 1 . 2]" 1
333 1 12 LYS H 1 12 LYS HG3 3.250 . 4.700 4.437 4.281 4.527 . 0 0 "[ . 1 . 2]" 1
334 1 28 ALA H 1 35 ILE MD 3.650 . 5.500 4.141 3.505 4.681 . 0 0 "[ . 1 . 2]" 1
335 1 26 ALA MB 1 28 ALA H 3.650 . 5.500 4.949 4.780 5.137 . 0 0 "[ . 1 . 2]" 1
336 1 9 HIS HD2 1 14 PRO HB3 3.650 . 5.500 4.890 4.201 5.540 0.040 6 0 "[ . 1 . 2]" 1
337 1 7 ILE HG13 1 9 HIS HD2 3.650 . 5.500 4.712 3.569 5.145 . 0 0 "[ . 1 . 2]" 1
338 1 9 HIS HD2 1 14 PRO HB2 3.650 . 5.500 5.096 4.271 5.536 0.036 20 0 "[ . 1 . 2]" 1
339 1 9 HIS HD2 1 14 PRO HG2 3.650 . 5.500 4.991 3.859 5.504 0.004 17 0 "[ . 1 . 2]" 1
340 1 9 HIS HD2 1 14 PRO HG3 3.650 . 5.500 4.996 4.044 5.444 . 0 0 "[ . 1 . 2]" 1
341 1 7 ILE MD 1 9 HIS HD2 3.280 . 4.760 3.279 2.320 3.741 . 0 0 "[ . 1 . 2]" 1
342 1 21 LYS HD2 1 32 GLN HE21 3.420 . 5.040 3.799 2.310 5.083 0.043 15 0 "[ . 1 . 2]" 1
343 1 21 LYS HD3 1 32 GLN HE21 3.420 . 5.040 3.760 2.662 5.051 0.011 11 0 "[ . 1 . 2]" 1
344 1 3 THR HB 1 50 ILE MD 3.380 . 4.960 3.995 2.101 5.014 0.054 4 0 "[ . 1 . 2]" 1
345 1 3 THR MG 1 4 GLU HA 3.610 . 5.420 4.152 3.857 4.354 . 0 0 "[ . 1 . 2]" 1
346 1 4 GLU HA 1 5 GLU HB2 3.650 . 5.500 4.431 4.189 4.620 . 0 0 "[ . 1 . 2]" 1
347 1 6 PRO HA 1 7 ILE MG 3.215 . 4.630 3.662 3.457 3.767 . 0 0 "[ . 1 . 2]" 1
348 1 35 ILE MG 1 38 ALA HA 3.240 . 4.680 3.922 3.727 4.187 . 0 0 "[ . 1 . 2]" 1
349 1 7 ILE MD 1 45 TYR HA 3.450 . 5.100 5.139 4.928 5.170 0.070 1 0 "[ . 1 . 2]" 1
350 1 2 GLU HA 1 52 ILE MD 3.350 . 4.900 4.046 2.829 4.920 0.020 16 0 "[ . 1 . 2]" 1
351 1 4 GLU HB3 1 49 HIS HA 3.650 . 5.500 4.775 4.039 5.282 . 0 0 "[ . 1 . 2]" 1
352 1 7 ILE HG12 1 47 ASN HA 3.310 . 4.820 4.549 4.200 4.841 0.021 16 0 "[ . 1 . 2]" 1
353 1 7 ILE HG13 1 45 TYR HA 3.310 . 4.820 3.882 3.737 3.939 . 0 0 "[ . 1 . 2]" 1
354 1 8 ARG HB3 1 45 TYR HA 3.630 . 5.460 4.956 4.491 5.330 . 0 0 "[ . 1 . 2]" 1
355 1 6 PRO HA 1 47 ASN HB2 3.350 . 4.900 3.941 3.558 4.275 . 0 0 "[ . 1 . 2]" 1
356 1 6 PRO HA 1 7 ILE HG13 3.495 . 5.190 4.989 4.867 5.083 . 0 0 "[ . 1 . 2]" 1
357 1 6 PRO HA 1 7 ILE HG12 3.460 . 5.120 4.149 3.981 4.444 . 0 0 "[ . 1 . 2]" 1
358 1 45 TYR HA 1 46 CYS HB2 3.135 . 4.470 4.419 4.202 4.479 0.009 2 0 "[ . 1 . 2]" 1
359 1 4 GLU HA 1 50 ILE MD 3.545 . 5.290 4.878 4.282 5.301 0.011 14 0 "[ . 1 . 2]" 1
360 1 49 HIS HA 1 50 ILE MD 3.470 . 5.140 4.726 3.722 5.070 . 0 0 "[ . 1 . 2]" 1
361 1 5 GLU HA 1 50 ILE MD 3.635 . 5.470 4.745 4.378 5.163 . 0 0 "[ . 1 . 2]" 1
362 1 50 ILE HA 1 50 ILE MD 3.150 . 4.500 3.643 2.461 3.976 . 0 0 "[ . 1 . 2]" 1
363 1 35 ILE HA 1 35 ILE MD 2.560 . 3.320 2.154 2.088 2.210 . 0 0 "[ . 1 . 2]" 1
364 1 35 ILE MD 1 50 ILE HA 2.760 . 3.720 2.549 2.239 3.288 . 0 0 "[ . 1 . 2]" 1
365 1 24 ALA HA 1 35 ILE MD 2.670 . 3.540 3.162 2.583 3.569 0.029 17 0 "[ . 1 . 2]" 1
366 1 3 THR H 1 50 ILE MG 3.485 . 5.170 4.471 4.231 4.760 . 0 0 "[ . 1 . 2]" 1
367 1 3 THR H 1 50 ILE HB 2.970 . 4.140 3.260 2.873 3.685 . 0 0 "[ . 1 . 2]" 1
368 1 8 ARG HA 1 45 TYR QE 3.230 . 4.660 3.454 3.065 3.986 . 0 0 "[ . 1 . 2]" 1
369 1 23 CYS HB3 1 24 ALA H 2.885 . 3.970 3.631 3.491 3.864 . 0 0 "[ . 1 . 2]" 1
370 1 48 CYS HB3 1 49 HIS H 3.075 . 4.350 3.149 2.946 3.412 . 0 0 "[ . 1 . 2]" 1
371 1 47 ASN HB2 1 48 CYS H 3.140 . 4.480 4.395 4.287 4.473 . 0 0 "[ . 1 . 2]" 1
372 1 48 CYS H 1 48 CYS HB3 2.885 . 3.970 3.586 3.544 3.641 . 0 0 "[ . 1 . 2]" 1
373 1 9 HIS H 1 9 HIS HB2 2.820 . 3.840 3.018 2.850 3.213 . 0 0 "[ . 1 . 2]" 1
374 1 36 ALA MB 1 51 ILE H 3.265 . 4.730 4.061 3.679 4.294 . 0 0 "[ . 1 . 2]" 1
375 1 12 LYS HG2 1 13 ASN H 3.280 . 4.760 3.517 3.284 3.806 . 0 0 "[ . 1 . 2]" 1
376 1 42 LYS HG2 1 45 TYR QE 3.355 . 4.910 4.204 3.892 4.363 . 0 0 "[ . 1 . 2]" 1
377 1 12 LYS HG2 1 44 TYR QD 3.585 . 5.370 4.878 4.215 5.380 0.010 18 0 "[ . 1 . 2]" 1
378 1 35 ILE H 1 35 ILE MD 3.015 . 4.230 3.463 3.289 3.667 . 0 0 "[ . 1 . 2]" 1
379 1 27 PHE QD 1 35 ILE MD 2.870 . 3.940 3.278 2.942 3.839 . 0 0 "[ . 1 . 2]" 1
380 1 41 PHE QE 1 47 ASN HB2 3.650 . 5.500 4.394 4.201 4.652 . 0 0 "[ . 1 . 2]" 1
381 1 41 PHE QE 1 42 LYS HB2 3.650 . 5.500 3.386 3.096 3.565 . 0 0 "[ . 1 . 2]" 1
382 1 41 PHE QE 1 42 LYS HB3 3.650 . 5.500 3.924 3.568 4.381 . 0 0 "[ . 1 . 2]" 1
383 1 35 ILE H 1 35 ILE HB 2.535 . 3.270 2.580 2.498 2.673 . 0 0 "[ . 1 . 2]" 1
384 1 21 LYS HA 1 32 GLN HE21 2.975 . 4.150 2.259 1.822 3.306 . 0 0 "[ . 1 . 2]" 1
385 1 31 ASP HA 1 33 SER H 3.000 . 4.200 3.569 3.400 3.738 . 0 0 "[ . 1 . 2]" 1
386 1 40 ASN HA 1 42 LYS H 3.185 . 4.570 3.869 3.720 4.025 . 0 0 "[ . 1 . 2]" 1
387 1 43 ASP HB2 1 44 TYR QD 2.770 . 3.740 3.301 2.820 3.556 . 0 0 "[ . 1 . 2]" 1
388 1 43 ASP HB3 1 44 TYR QD 2.605 . 3.410 2.559 2.244 2.927 . 0 0 "[ . 1 . 2]" 1
389 1 43 ASP HB3 1 44 TYR QE 2.860 . 3.920 3.628 3.124 3.899 . 0 0 "[ . 1 . 2]" 1
390 1 2 GLU HG2 1 51 ILE HA 3.130 . 4.460 3.768 2.470 4.540 0.080 19 0 "[ . 1 . 2]" 1
391 1 2 GLU HG3 1 51 ILE HA 3.130 . 4.460 3.058 1.968 4.478 0.018 17 0 "[ . 1 . 2]" 1
392 1 18 GLU HA 1 21 LYS HB3 2.865 . 3.930 3.015 2.627 3.437 . 0 0 "[ . 1 . 2]" 1
393 1 32 GLN HA 1 32 GLN HG3 2.900 . 4.000 3.213 3.074 3.477 . 0 0 "[ . 1 . 2]" 1
394 1 9 HIS HA 1 10 ALA MB 2.920 . 4.040 4.006 3.946 4.049 0.009 6 0 "[ . 1 . 2]" 1
395 1 8 ARG HA 1 8 ARG HD2 3.610 . 5.420 4.606 4.187 4.904 . 0 0 "[ . 1 . 2]" 1
396 1 8 ARG HA 1 8 ARG HD3 3.610 . 5.420 4.604 3.108 4.982 . 0 0 "[ . 1 . 2]" 1
397 1 3 THR HA 1 3 THR MG 2.735 . 3.670 2.588 2.265 3.254 . 0 0 "[ . 1 . 2]" 1
398 1 12 LYS HG2 1 43 ASP HA 3.290 . 4.780 3.580 2.919 4.206 . 0 0 "[ . 1 . 2]" 1
399 1 7 ILE HA 1 7 ILE MG 2.675 . 3.550 2.423 2.364 2.559 . 0 0 "[ . 1 . 2]" 1
400 1 7 ILE HA 1 7 ILE MD 2.915 . 4.030 4.111 4.083 4.124 0.094 5 0 "[ . 1 . 2]" 1
401 1 35 ILE HA 1 50 ILE HA 2.900 . 4.000 2.560 2.391 2.812 . 0 0 "[ . 1 . 2]" 1
402 1 7 ILE HA 1 8 ARG HA 3.165 . 4.530 4.361 4.290 4.418 . 0 0 "[ . 1 . 2]" 1
403 1 19 CYS HB3 1 20 LYS HA 3.010 . 4.220 4.237 4.132 4.326 0.106 16 0 "[ . 1 . 2]" 1
404 1 35 ILE HA 1 35 ILE MG 2.565 . 3.330 2.400 2.358 2.459 . 0 0 "[ . 1 . 2]" 1
405 1 51 ILE HA 1 51 ILE MG 2.490 . 3.180 2.385 2.334 2.438 . 0 0 "[ . 1 . 2]" 1
406 1 35 ILE MG 1 49 HIS HB2 2.780 . 3.760 3.690 3.454 3.813 0.053 16 0 "[ . 1 . 2]" 1
407 1 7 ILE HG12 1 27 PHE QE 3.155 . 4.510 4.508 4.432 4.536 0.026 12 0 "[ . 1 . 2]" 1
408 1 34 LYS H 1 34 LYS HB3 2.805 . 3.810 3.018 2.419 3.659 . 0 0 "[ . 1 . 2]" 1
409 1 41 PHE QD 1 42 LYS HB2 2.985 . 4.170 2.485 2.171 2.807 . 0 0 "[ . 1 . 2]" 1
410 1 41 PHE QD 1 42 LYS HB3 2.985 . 4.170 2.487 2.205 2.812 . 0 0 "[ . 1 . 2]" 1
411 1 42 LYS HG2 1 45 TYR QD 2.695 . 3.590 3.145 2.852 3.435 . 0 0 "[ . 1 . 2]" 1
412 1 7 ILE MD 1 27 PHE QD 3.275 . 4.750 3.993 3.831 4.435 . 0 0 "[ . 1 . 2]" 1
413 1 7 ILE MD 1 27 PHE QE 2.955 . 4.110 3.490 2.817 3.674 . 0 0 "[ . 1 . 2]" 1
414 1 26 ALA MB 1 27 PHE QD 2.665 . 3.530 2.914 2.156 3.433 . 0 0 "[ . 1 . 2]" 1
415 1 26 ALA MB 1 27 PHE QE 2.990 . 4.180 3.464 2.796 3.927 . 0 0 "[ . 1 . 2]" 1
416 1 1 GLU HG3 1 2 GLU H 3.335 . 4.870 4.289 3.101 5.010 0.140 9 0 "[ . 1 . 2]" 1
417 1 1 GLU HG2 1 2 GLU H 3.335 . 4.870 4.290 3.200 4.942 0.072 15 0 "[ . 1 . 2]" 1
418 1 22 ALA MB 1 23 CYS H 2.485 . 3.170 2.419 2.336 2.533 . 0 0 "[ . 1 . 2]" 1
419 1 18 GLU HB2 1 19 CYS H 3.020 . 4.240 2.334 2.096 2.498 . 0 0 "[ . 1 . 2]" 1
420 1 18 GLU HB3 1 19 CYS H 3.350 . 4.900 3.415 3.264 3.616 . 0 0 "[ . 1 . 2]" 1
421 1 21 LYS H 1 22 ALA MB 3.165 . 4.530 4.365 4.247 4.523 . 0 0 "[ . 1 . 2]" 1
422 1 9 HIS HE1 1 18 GLU HB3 2.440 . 3.080 2.624 2.101 3.113 0.033 20 0 "[ . 1 . 2]" 1
423 1 34 LYS H 1 34 LYS HB2 2.805 . 3.810 2.484 2.308 2.654 . 0 0 "[ . 1 . 2]" 1
424 1 34 LYS HB2 1 35 ILE H 3.265 . 4.730 3.729 2.832 4.326 . 0 0 "[ . 1 . 2]" 1
425 1 8 ARG HB2 1 45 TYR QE 3.415 . 5.030 4.757 4.571 4.892 . 0 0 "[ . 1 . 2]" 1
426 1 8 ARG HB3 1 45 TYR QE 2.950 . 4.100 4.147 4.102 4.200 0.100 18 0 "[ . 1 . 2]" 1
427 1 10 ALA MB 1 44 TYR QE 2.955 . 4.110 4.089 3.684 4.200 0.090 5 0 "[ . 1 . 2]" 1
428 1 38 ALA MB 1 49 HIS HD2 2.830 . 3.860 3.853 3.705 3.945 0.085 16 0 "[ . 1 . 2]" 1
429 1 43 ASP HB2 1 44 TYR QE 3.420 . 5.040 4.836 4.233 5.083 0.043 4 0 "[ . 1 . 2]" 1
430 1 9 HIS HA 1 9 HIS HD2 3.040 . 4.280 3.242 2.807 3.627 . 0 0 "[ . 1 . 2]" 1
431 1 9 HIS HD2 1 22 ALA HA 3.570 . 5.340 4.552 4.094 5.071 . 0 0 "[ . 1 . 2]" 1
432 1 11 LYS HA 1 44 TYR QD 3.135 . 4.470 4.111 3.603 4.491 0.021 1 0 "[ . 1 . 2]" 1
433 1 11 LYS HA 1 44 TYR QE 3.035 . 4.270 3.410 2.862 3.835 . 0 0 "[ . 1 . 2]" 1
434 1 41 PHE HB3 1 42 LYS H 3.320 . 4.840 2.528 2.295 2.742 . 0 0 "[ . 1 . 2]" 1
435 1 41 PHE HB2 1 42 LYS H 3.320 . 4.840 3.843 3.695 4.014 . 0 0 "[ . 1 . 2]" 1
436 1 23 CYS HB3 1 27 PHE QD 3.235 . 4.670 3.451 2.612 4.422 . 0 0 "[ . 1 . 2]" 1
437 1 27 PHE QD 1 48 CYS HB3 3.580 . 5.360 4.232 3.952 4.851 . 0 0 "[ . 1 . 2]" 1
438 1 27 PHE QE 1 48 CYS HB3 3.110 . 4.420 4.409 4.295 4.474 0.054 16 0 "[ . 1 . 2]" 1
439 1 51 ILE MG 1 53 HIS H 2.850 . 3.900 2.761 1.840 3.753 . 0 0 "[ . 1 . 2]" 1
440 1 52 ILE MG 1 53 HIS H 2.830 . 3.860 3.403 3.107 3.718 . 0 0 "[ . 1 . 2]" 1
441 1 24 ALA MB 1 27 PHE H 3.430 . 5.060 4.535 4.482 4.579 . 0 0 "[ . 1 . 2]" 1
442 1 20 LYS H 1 38 ALA MB 2.700 . 3.600 2.870 2.582 3.279 . 0 0 "[ . 1 . 2]" 1
443 1 19 CYS H 1 38 ALA MB 3.135 . 4.470 4.371 4.187 4.499 0.029 17 0 "[ . 1 . 2]" 1
444 1 50 ILE H 1 50 ILE HG12 2.800 . 3.800 3.057 1.936 3.449 . 0 0 "[ . 1 . 2]" 1
445 1 38 ALA MB 1 47 ASN H 3.340 . 4.880 4.371 3.800 4.801 . 0 0 "[ . 1 . 2]" 1
446 1 41 PHE QE 1 45 TYR HB3 3.470 . 5.140 4.497 4.083 4.839 . 0 0 "[ . 1 . 2]" 1
447 1 49 HIS HB3 1 50 ILE H 3.125 . 4.450 3.862 3.733 3.999 . 0 0 "[ . 1 . 2]" 1
448 1 28 ALA H 1 29 ASN HA 3.525 . 5.250 4.311 4.022 4.539 . 0 0 "[ . 1 . 2]" 1
449 1 40 ASN HD21 1 43 ASP HA 3.305 . 4.810 4.640 4.116 4.851 0.041 11 0 "[ . 1 . 2]" 1
450 1 39 GLU H 1 49 HIS HD2 3.030 . 4.260 3.388 2.835 3.992 . 0 0 "[ . 1 . 2]" 1
451 1 32 GLN H 1 34 LYS H 3.540 . 5.280 4.473 4.274 4.803 . 0 0 "[ . 1 . 2]" 1
452 1 37 LYS H 1 38 ALA H 3.395 . 4.990 4.262 4.195 4.415 . 0 0 "[ . 1 . 2]" 1
453 1 32 GLN H 1 32 GLN HE21 3.585 . 5.370 5.231 4.796 5.401 0.031 6 0 "[ . 1 . 2]" 1
454 1 44 TYR H 1 44 TYR QE 3.455 . 5.110 4.949 4.772 5.064 . 0 0 "[ . 1 . 2]" 1
455 1 9 HIS HD2 1 23 CYS H 3.470 . 5.140 4.957 4.525 5.179 0.039 3 0 "[ . 1 . 2]" 1
456 1 9 HIS H 1 44 TYR QD 3.650 . 5.500 4.386 4.118 4.830 . 0 0 "[ . 1 . 2]" 1
457 1 9 HIS HD2 1 22 ALA H 3.525 . 5.250 4.262 3.610 4.800 . 0 0 "[ . 1 . 2]" 1
458 1 12 LYS H 1 44 TYR QD 3.525 . 5.250 4.437 4.100 4.867 . 0 0 "[ . 1 . 2]" 1
459 1 26 ALA H 1 28 ALA H 3.340 . 4.880 4.399 4.150 4.583 . 0 0 "[ . 1 . 2]" 1
460 1 40 ASN HD21 1 42 LYS H 3.165 . 4.530 3.772 2.856 4.300 . 0 0 "[ . 1 . 2]" 1
461 1 27 PHE QD 1 28 ALA H 3.460 . 5.120 4.476 4.260 4.750 . 0 0 "[ . 1 . 2]" 1
462 1 36 ALA H 1 51 ILE H 3.460 . 5.120 3.492 3.233 3.659 . 0 0 "[ . 1 . 2]" 1
463 1 51 ILE H 1 52 ILE H 3.445 . 5.090 4.382 4.141 4.559 . 0 0 "[ . 1 . 2]" 1
464 1 5 GLU H 1 50 ILE H 3.500 . 5.200 4.040 3.603 4.528 . 0 0 "[ . 1 . 2]" 1
465 1 12 LYS H 1 44 TYR H 3.650 . 5.500 4.924 4.508 5.344 . 0 0 "[ . 1 . 2]" 1
466 1 19 CYS H 1 21 LYS H 3.465 . 5.130 4.241 4.078 4.360 . 0 0 "[ . 1 . 2]" 1
467 1 33 SER H 1 35 ILE H 3.400 . 5.000 3.736 3.357 4.082 . 0 0 "[ . 1 . 2]" 1
468 1 24 ALA H 1 27 PHE H 3.650 . 5.500 4.838 4.736 4.951 . 0 0 "[ . 1 . 2]" 1
469 1 49 HIS H 1 50 ILE H 3.375 . 4.950 3.925 3.842 4.090 . 0 0 "[ . 1 . 2]" 1
470 1 4 GLU HA 1 48 CYS H 3.530 . 5.260 4.404 4.216 4.571 . 0 0 "[ . 1 . 2]" 1
471 1 3 THR H 1 4 GLU HA 3.650 . 5.500 4.871 4.570 5.200 . 0 0 "[ . 1 . 2]" 1
472 1 7 ILE H 1 47 ASN H 3.650 . 5.500 4.818 4.715 4.921 . 0 0 "[ . 1 . 2]" 1
473 1 46 CYS H 1 47 ASN H 3.650 . 5.500 4.351 4.258 4.419 . 0 0 "[ . 1 . 2]" 1
474 1 9 HIS H 1 46 CYS H 3.305 . 4.810 4.319 4.021 4.752 . 0 0 "[ . 1 . 2]" 1
475 1 42 LYS H 1 43 ASP H 3.160 . 4.520 4.213 4.181 4.259 . 0 0 "[ . 1 . 2]" 1
476 1 2 GLU HA 1 50 ILE H 3.370 . 4.940 4.521 4.050 4.956 0.016 15 0 "[ . 1 . 2]" 1
477 1 11 LYS H 1 44 TYR HA 3.650 . 5.500 3.284 2.706 4.799 . 0 0 "[ . 1 . 2]" 1
478 1 11 LYS H 1 44 TYR QE 3.650 . 5.500 3.898 2.971 4.886 . 0 0 "[ . 1 . 2]" 1
479 1 11 LYS H 1 13 ASN H 3.650 . 5.500 5.556 5.502 5.602 0.102 8 0 "[ . 1 . 2]" 1
480 1 9 HIS H 1 11 LYS H 3.650 . 5.500 4.586 4.229 5.339 . 0 0 "[ . 1 . 2]" 1
481 1 20 LYS HE3 1 38 ALA H 3.575 . 5.350 4.203 3.109 5.392 0.042 12 0 "[ . 1 . 2]" 1
482 1 20 LYS HE2 1 38 ALA H 3.575 . 5.350 4.422 3.172 5.411 0.061 7 0 "[ . 1 . 2]" 1
483 1 44 TYR H 1 45 TYR QD 3.650 . 5.500 4.868 4.639 5.095 . 0 0 "[ . 1 . 2]" 1
484 1 32 GLN HA 1 32 GLN HG2 2.900 . 4.000 2.575 2.459 2.684 . 0 0 "[ . 1 . 2]" 1
485 1 1 GLU HA 1 1 GLU QG 2.705 . 3.610 2.817 2.259 3.378 . 0 0 "[ . 1 . 2]" 1
486 1 2 GLU H 1 2 GLU QB 2.750 . 3.700 2.554 2.194 2.756 . 0 0 "[ . 1 . 2]" 1
487 1 2 GLU HA 1 52 ILE QG 2.840 . 3.880 2.962 2.076 3.890 0.010 2 0 "[ . 1 . 2]" 1
488 1 4 GLU HB2 1 47 ASN QD 3.275 . 4.750 3.776 3.365 4.224 . 0 0 "[ . 1 . 2]" 1
489 1 4 GLU HB3 1 47 ASN QD 2.690 . 3.580 2.336 1.936 2.692 . 0 0 "[ . 1 . 2]" 1
490 1 5 GLU H 1 6 PRO QD 3.375 . 4.950 3.859 3.523 4.172 . 0 0 "[ . 1 . 2]" 1
491 1 5 GLU HA 1 5 GLU QG 2.770 . 3.740 2.851 2.360 3.050 . 0 0 "[ . 1 . 2]" 1
492 1 5 GLU QG 1 27 PHE QE 3.225 . 4.650 3.051 2.221 4.300 . 0 0 "[ . 1 . 2]" 1
493 1 5 GLU QG 1 50 ILE MD 2.930 . 4.060 2.958 1.940 4.080 0.020 17 0 "[ . 1 . 2]" 1
494 1 6 PRO QB 1 7 ILE H 2.640 . 3.480 3.486 3.302 3.526 0.046 11 0 "[ . 1 . 2]" 1
495 1 6 PRO QB 1 41 PHE QD 2.940 . 4.080 2.951 2.726 3.325 . 0 0 "[ . 1 . 2]" 1
496 1 6 PRO QB 1 41 PHE QE 2.965 . 4.130 3.363 3.079 3.663 . 0 0 "[ . 1 . 2]" 1
497 1 6 PRO QB 1 47 ASN HA 3.260 . 4.720 3.651 3.157 4.073 . 0 0 "[ . 1 . 2]" 1
498 1 6 PRO QD 1 48 CYS H 3.575 . 5.350 4.744 4.604 4.989 . 0 0 "[ . 1 . 2]" 1
499 1 8 ARG H 1 8 ARG QD 3.290 . 4.780 3.968 2.373 4.449 . 0 0 "[ . 1 . 2]" 1
500 1 8 ARG HA 1 8 ARG QD 3.210 . 4.620 4.065 3.047 4.281 . 0 0 "[ . 1 . 2]" 1
501 1 8 ARG QD 1 45 TYR QE 3.095 . 4.390 3.490 2.233 4.104 . 0 0 "[ . 1 . 2]" 1
502 1 9 HIS HD2 1 14 PRO QG 3.275 . 4.750 4.407 3.680 4.775 0.025 17 0 "[ . 1 . 2]" 1
503 1 9 HIS HE1 1 14 PRO QB 3.075 . 4.350 2.649 2.244 3.150 . 0 0 "[ . 1 . 2]" 1
504 1 9 HIS HE1 1 14 PRO QG 3.170 . 4.540 3.763 3.159 4.333 . 0 0 "[ . 1 . 2]" 1
505 1 11 LYS H 1 11 LYS QB 2.695 . 3.590 2.717 2.351 2.998 . 0 0 "[ . 1 . 2]" 1
506 1 11 LYS H 1 11 LYS QG 3.365 . 4.930 3.753 2.612 4.350 . 0 0 "[ . 1 . 2]" 1
507 1 12 LYS HG2 1 13 ASN QD 3.340 . 4.880 4.049 2.928 4.885 0.005 13 0 "[ . 1 . 2]" 1
508 1 12 LYS QD 1 13 ASN H 3.210 . 4.620 4.234 3.884 4.725 0.105 4 0 "[ . 1 . 2]" 1
509 1 13 ASN H 1 13 ASN QB 2.640 . 3.480 2.665 2.518 2.856 . 0 0 "[ . 1 . 2]" 1
510 1 13 ASN HA 1 13 ASN QD 2.560 . 3.320 2.704 1.884 2.944 . 0 0 "[ . 1 . 2]" 1
511 1 13 ASN HA 1 14 PRO QD 2.395 . 2.990 1.966 1.898 2.081 . 0 0 "[ . 1 . 2]" 1
512 1 13 ASN QB 1 13 ASN QD 2.440 . 3.080 2.238 2.129 2.672 . 0 0 "[ . 1 . 2]" 1
513 1 13 ASN QD 1 40 ASN HD22 2.995 . 4.190 3.316 2.515 4.099 . 0 0 "[ . 1 . 2]" 1
514 1 14 PRO QD 1 40 ASN HD21 2.755 . 3.710 1.973 1.760 2.473 0.040 10 0 "[ . 1 . 2]" 1
515 1 14 PRO QD 1 40 ASN HD22 2.850 . 3.900 2.681 1.980 3.073 . 0 0 "[ . 1 . 2]" 1
516 1 14 PRO QD 1 44 TYR H 3.260 . 4.720 3.201 2.733 3.717 . 0 0 "[ . 1 . 2]" 1
517 1 14 PRO QD 1 45 TYR H 3.390 . 4.980 3.875 3.604 4.233 . 0 0 "[ . 1 . 2]" 1
518 1 15 SER H 1 15 SER QB 2.500 . 3.200 2.497 2.264 2.733 . 0 0 "[ . 1 . 2]" 1
519 1 15 SER QB 1 16 GLU H 2.940 . 4.080 2.496 2.197 3.291 . 0 0 "[ . 1 . 2]" 1
520 1 15 SER QB 1 17 GLY H 3.265 . 4.730 2.950 2.667 3.308 . 0 0 "[ . 1 . 2]" 1
521 1 16 GLU H 1 16 GLU QB 2.430 . 3.060 2.397 2.144 2.607 . 0 0 "[ . 1 . 2]" 1
522 1 16 GLU H 1 16 GLU QG 2.910 . 4.020 2.826 1.916 3.976 . 0 0 "[ . 1 . 2]" 1
523 1 17 GLY QA 1 20 LYS H 3.020 . 4.240 3.500 3.225 3.824 . 0 0 "[ . 1 . 2]" 1
524 1 20 LYS H 1 20 LYS QB 2.415 . 3.030 2.344 2.118 2.588 . 0 0 "[ . 1 . 2]" 1
525 1 20 LYS QB 1 21 LYS H 2.960 . 4.120 2.718 2.327 3.621 . 0 0 "[ . 1 . 2]" 1
526 1 20 LYS QE 1 38 ALA H 3.260 . 4.720 3.691 3.006 4.731 0.011 5 0 "[ . 1 . 2]" 1
527 1 21 LYS HA 1 32 GLN QG 2.765 . 3.730 3.061 2.433 3.729 . 0 0 "[ . 1 . 2]" 1
528 1 24 ALA H 1 32 GLN QG 3.250 . 4.700 4.063 3.881 4.387 . 0 0 "[ . 1 . 2]" 1
529 1 24 ALA H 1 35 ILE QG 3.245 . 4.690 3.085 2.831 3.599 . 0 0 "[ . 1 . 2]" 1
530 1 25 ASP H 1 25 ASP QB 2.485 . 3.170 2.247 2.148 2.456 . 0 0 "[ . 1 . 2]" 1
531 1 25 ASP HA 1 30 GLY QA 2.625 . 3.450 2.551 2.030 3.043 . 0 0 "[ . 1 . 2]" 1
532 1 25 ASP QB 1 26 ALA H 2.695 . 3.590 2.609 2.384 2.889 . 0 0 "[ . 1 . 2]" 1
533 1 27 PHE H 1 27 PHE QB 2.555 . 3.310 2.574 2.461 2.676 . 0 0 "[ . 1 . 2]" 1
534 1 27 PHE QB 1 28 ALA H 2.935 . 4.070 2.679 2.370 3.175 . 0 0 "[ . 1 . 2]" 1
535 1 29 ASN H 1 29 ASN QB 2.625 . 3.450 3.326 3.257 3.367 . 0 0 "[ . 1 . 2]" 1
536 1 31 ASP H 1 31 ASP QB 2.460 . 3.120 2.309 2.241 2.360 . 0 0 "[ . 1 . 2]" 1
537 1 32 GLN H 1 32 GLN QB 2.450 . 3.100 2.495 2.417 2.627 . 0 0 "[ . 1 . 2]" 1
538 1 32 GLN H 1 32 GLN QG 2.445 . 3.090 2.410 2.221 2.704 . 0 0 "[ . 1 . 2]" 1
539 1 32 GLN HA 1 32 GLN QG 2.560 . 3.320 2.475 2.382 2.600 . 0 0 "[ . 1 . 2]" 1
540 1 32 GLN QB 1 32 GLN HE21 3.450 . 5.100 3.569 2.787 3.798 . 0 0 "[ . 1 . 2]" 1
541 1 32 GLN QB 1 33 SER H 2.865 . 3.930 3.510 3.194 3.727 . 0 0 "[ . 1 . 2]" 1
542 1 33 SER H 1 33 SER QB 2.505 . 3.210 2.467 2.269 2.610 . 0 0 "[ . 1 . 2]" 1
543 1 33 SER H 1 34 LYS QB 3.425 . 5.050 4.188 3.759 4.835 . 0 0 "[ . 1 . 2]" 1
544 1 34 LYS H 1 34 LYS QB 2.490 . 3.180 2.325 2.159 2.564 . 0 0 "[ . 1 . 2]" 1
545 1 34 LYS H 1 34 LYS QD 3.165 . 4.530 3.989 3.146 4.397 . 0 0 "[ . 1 . 2]" 1
546 1 34 LYS H 1 35 ILE QG 3.395 . 4.990 3.785 3.350 4.168 . 0 0 "[ . 1 . 2]" 1
547 1 34 LYS QG 1 35 ILE H 3.010 . 4.220 4.166 3.966 4.272 0.052 16 0 "[ . 1 . 2]" 1
548 1 35 ILE H 1 35 ILE QG 2.710 . 3.620 2.528 2.282 2.782 . 0 0 "[ . 1 . 2]" 1
549 1 36 ALA H 1 51 ILE QG 3.150 . 4.500 2.662 2.352 2.957 . 0 0 "[ . 1 . 2]" 1
550 1 37 LYS H 1 37 LYS QG 3.190 . 4.580 3.898 2.699 4.267 . 0 0 "[ . 1 . 2]" 1
551 1 37 LYS QB 1 49 HIS H 3.340 . 4.880 4.338 3.901 4.944 0.064 18 0 "[ . 1 . 2]" 1
552 1 37 LYS QB 1 49 HIS HD2 3.045 . 4.290 3.315 2.463 4.303 0.013 20 0 "[ . 1 . 2]" 1
553 1 37 LYS QG 1 38 ALA H 2.935 . 4.070 2.547 1.771 4.009 0.029 20 0 "[ . 1 . 2]" 1
554 1 37 LYS QG 1 49 HIS HD2 3.440 . 5.080 4.023 2.837 5.100 0.020 14 0 "[ . 1 . 2]" 1
555 1 38 ALA HA 1 39 GLU QB 3.105 . 4.410 4.028 3.628 4.422 0.012 8 0 "[ . 1 . 2]" 1
556 1 39 GLU QB 1 47 ASN QD 3.165 . 4.530 3.570 2.504 4.305 . 0 0 "[ . 1 . 2]" 1
557 1 40 ASN H 1 40 ASN QB 2.615 . 3.430 2.284 2.236 2.326 . 0 0 "[ . 1 . 2]" 1
558 1 41 PHE H 1 41 PHE QB 2.580 . 3.360 2.280 2.219 2.318 . 0 0 "[ . 1 . 2]" 1
559 1 41 PHE QB 1 42 LYS H 3.000 . 4.200 2.495 2.274 2.698 . 0 0 "[ . 1 . 2]" 1
560 1 41 PHE QD 1 42 LYS QB 2.670 . 3.540 2.193 2.074 2.349 . 0 0 "[ . 1 . 2]" 1
561 1 41 PHE QE 1 42 LYS QB 3.310 . 4.820 3.188 2.967 3.417 . 0 0 "[ . 1 . 2]" 1
562 1 41 PHE QE 1 45 TYR QB 3.035 . 4.270 4.050 3.682 4.302 0.032 10 0 "[ . 1 . 2]" 1
563 1 42 LYS H 1 45 TYR QB 3.150 . 4.500 2.497 2.331 2.708 . 0 0 "[ . 1 . 2]" 1
564 1 42 LYS QB 1 43 ASP H 2.700 . 3.600 3.215 3.064 3.306 . 0 0 "[ . 1 . 2]" 1
565 1 45 TYR H 1 45 TYR QB 2.575 . 3.350 2.667 2.632 2.720 . 0 0 "[ . 1 . 2]" 1
566 1 45 TYR QB 1 46 CYS H 2.765 . 3.730 2.841 2.685 2.983 . 0 0 "[ . 1 . 2]" 1
567 1 47 ASN H 1 47 ASN QD 3.505 . 5.210 4.420 4.261 4.559 . 0 0 "[ . 1 . 2]" 1
568 1 47 ASN HB2 1 47 ASN QD 2.695 . 3.590 3.046 2.737 3.304 . 0 0 "[ . 1 . 2]" 1
569 1 47 ASN HB3 1 47 ASN QD 2.580 . 3.360 2.200 2.143 2.263 . 0 0 "[ . 1 . 2]" 1
570 1 47 ASN QD 1 49 HIS HE1 3.025 . 4.250 3.233 2.578 3.742 . 0 0 "[ . 1 . 2]" 1
571 1 50 ILE QG 1 51 ILE H 3.540 . 5.280 4.458 4.218 4.917 . 0 0 "[ . 1 . 2]" 1
572 1 51 ILE H 1 51 ILE QG 2.885 . 3.970 2.137 1.993 2.325 . 0 0 "[ . 1 . 2]" 1
573 1 51 ILE HA 1 51 ILE QG 2.720 . 3.640 2.485 2.400 2.968 . 0 0 "[ . 1 . 2]" 1
574 1 52 ILE H 1 52 ILE QG 2.645 . 3.490 2.260 1.971 2.668 . 0 0 "[ . 1 . 2]" 1
575 1 52 ILE HA 1 52 ILE QG 2.740 . 3.680 2.595 2.385 3.039 . 0 0 "[ . 1 . 2]" 1
576 1 52 ILE QG 1 53 HIS H 3.205 . 4.610 3.852 3.475 4.155 . 0 0 "[ . 1 . 2]" 1
577 1 53 HIS H 1 53 HIS QB 2.750 . 3.700 2.717 2.374 3.426 . 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 42
_Distance_constraint_stats_list.Viol_count 143
_Distance_constraint_stats_list.Viol_total 101.018
_Distance_constraint_stats_list.Viol_max 0.126
_Distance_constraint_stats_list.Viol_rms 0.0194
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0353
_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 3 THR 0.065 0.027 8 0 "[ . 1 . 2]"
1 5 GLU 0.072 0.028 12 0 "[ . 1 . 2]"
1 7 ILE 0.281 0.042 15 0 "[ . 1 . 2]"
1 12 LYS 0.034 0.021 15 0 "[ . 1 . 2]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLY 0.436 0.065 13 0 "[ . 1 . 2]"
1 18 GLU 0.370 0.076 4 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 0.260 0.052 15 0 "[ . 1 . 2]"
1 21 LYS 0.526 0.065 13 0 "[ . 1 . 2]"
1 22 ALA 0.417 0.076 4 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 2.365 0.126 5 0 "[ . 1 . 2]"
1 25 ASP 0.090 0.028 3 0 "[ . 1 . 2]"
1 26 ALA 0.047 0.024 10 0 "[ . 1 . 2]"
1 27 PHE 2.106 0.126 5 0 "[ . 1 . 2]"
1 28 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 0.039 0.016 9 0 "[ . 1 . 2]"
1 37 LYS 0.245 0.067 11 0 "[ . 1 . 2]"
1 39 GLU 0.912 0.098 19 0 "[ . 1 . 2]"
1 42 LYS 0.093 0.043 14 0 "[ . 1 . 2]"
1 44 TYR 0.034 0.021 15 0 "[ . 1 . 2]"
1 45 TYR 0.093 0.043 14 0 "[ . 1 . 2]"
1 46 CYS 0.281 0.042 15 0 "[ . 1 . 2]"
1 47 ASN 0.912 0.098 19 0 "[ . 1 . 2]"
1 48 CYS 0.072 0.028 12 0 "[ . 1 . 2]"
1 49 HIS 0.284 0.067 11 0 "[ . 1 . 2]"
1 50 ILE 0.065 0.027 8 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 THR H 1 50 ILE O 0.000 . 2.000 1.853 1.646 2.027 0.027 8 0 "[ . 1 . 2]" 2
2 1 3 THR N 1 50 ILE O 0.000 . 3.000 2.797 2.618 2.977 . 0 0 "[ . 1 . 2]" 2
3 1 5 GLU H 1 48 CYS O 0.000 . 2.000 1.905 1.688 2.028 0.028 12 0 "[ . 1 . 2]" 2
4 1 5 GLU N 1 48 CYS O 0.000 . 3.000 2.836 2.674 2.976 . 0 0 "[ . 1 . 2]" 2
5 1 7 ILE H 1 46 CYS O 0.000 . 2.000 1.752 1.701 1.829 . 0 0 "[ . 1 . 2]" 2
6 1 7 ILE N 1 46 CYS O 0.000 . 3.000 2.712 2.671 2.775 . 0 0 "[ . 1 . 2]" 2
7 1 16 GLU O 1 20 LYS H 0.000 . 2.000 1.786 1.600 1.965 . 0 0 "[ . 1 . 2]" 2
8 1 16 GLU O 1 20 LYS N 0.000 . 3.000 2.734 2.579 2.918 . 0 0 "[ . 1 . 2]" 2
9 1 17 GLY O 1 21 LYS H 0.000 . 2.000 2.011 1.912 2.065 0.065 13 0 "[ . 1 . 2]" 2
10 1 17 GLY O 1 21 LYS N 0.000 . 3.000 2.944 2.853 3.015 0.015 14 0 "[ . 1 . 2]" 2
11 1 18 GLU O 1 22 ALA H 0.000 . 2.000 1.997 1.868 2.076 0.076 4 0 "[ . 1 . 2]" 2
12 1 18 GLU O 1 22 ALA N 0.000 . 3.000 2.943 2.833 3.019 0.019 13 0 "[ . 1 . 2]" 2
13 1 19 CYS O 1 23 CYS H 0.000 . 2.000 1.741 1.639 1.810 . 0 0 "[ . 1 . 2]" 2
14 1 19 CYS O 1 23 CYS N 0.000 . 3.000 2.717 2.616 2.770 . 0 0 "[ . 1 . 2]" 2
15 1 20 LYS O 1 24 ALA H 0.000 . 2.000 1.965 1.849 2.052 0.052 15 0 "[ . 1 . 2]" 2
16 1 20 LYS O 1 24 ALA N 0.000 . 3.000 2.860 2.769 2.950 . 0 0 "[ . 1 . 2]" 2
17 1 21 LYS O 1 25 ASP H 0.000 . 2.000 1.904 1.710 2.028 0.028 3 0 "[ . 1 . 2]" 2
18 1 21 LYS O 1 25 ASP N 0.000 . 3.000 2.878 2.687 3.013 0.013 3 0 "[ . 1 . 2]" 2
19 1 22 ALA O 1 26 ALA H 0.000 . 2.000 1.931 1.851 2.024 0.024 10 0 "[ . 1 . 2]" 2
20 1 22 ALA O 1 26 ALA N 0.000 . 3.000 2.871 2.789 2.983 . 0 0 "[ . 1 . 2]" 2
21 1 24 ALA O 1 27 PHE H 0.000 . 2.000 2.103 2.077 2.126 0.126 5 0 "[ . 1 . 2]" 2
22 1 24 ALA O 1 27 PHE N 0.000 . 3.000 2.985 2.929 3.012 0.012 13 0 "[ . 1 . 2]" 2
23 1 24 ALA O 1 28 ALA H 0.000 . 2.000 1.800 1.663 1.972 . 0 0 "[ . 1 . 2]" 2
24 1 24 ALA O 1 28 ALA N 0.000 . 3.000 2.679 2.622 2.789 . 0 0 "[ . 1 . 2]" 2
25 1 36 ALA H 1 49 HIS O 0.000 . 2.000 1.896 1.750 2.016 0.016 9 0 "[ . 1 . 2]" 2
26 1 36 ALA N 1 49 HIS O 0.000 . 3.000 2.817 2.699 2.940 . 0 0 "[ . 1 . 2]" 2
27 1 39 GLU H 1 47 ASN O 0.000 . 2.000 2.040 1.947 2.098 0.098 19 0 "[ . 1 . 2]" 2
28 1 39 GLU N 1 47 ASN O 0.000 . 3.000 2.951 2.879 3.016 0.016 19 0 "[ . 1 . 2]" 2
29 1 12 LYS O 1 44 TYR H 0.000 . 2.000 1.913 1.801 2.021 0.021 15 0 "[ . 1 . 2]" 2
30 1 12 LYS O 1 44 TYR N 0.000 . 3.000 2.869 2.723 2.967 . 0 0 "[ . 1 . 2]" 2
31 1 42 LYS O 1 45 TYR H 0.000 . 2.000 1.972 1.894 2.043 0.043 14 0 "[ . 1 . 2]" 2
32 1 42 LYS O 1 45 TYR N 0.000 . 3.000 2.874 2.810 2.936 . 0 0 "[ . 1 . 2]" 2
33 1 7 ILE O 1 46 CYS H 0.000 . 2.000 2.001 1.912 2.042 0.042 15 0 "[ . 1 . 2]" 2
34 1 7 ILE O 1 46 CYS N 0.000 . 3.000 2.941 2.857 2.988 . 0 0 "[ . 1 . 2]" 2
35 1 39 GLU O 1 47 ASN H 0.000 . 2.000 1.704 1.641 1.782 . 0 0 "[ . 1 . 2]" 2
36 1 39 GLU O 1 47 ASN N 0.000 . 3.000 2.663 2.607 2.723 . 0 0 "[ . 1 . 2]" 2
37 1 5 GLU O 1 48 CYS H 0.000 . 2.000 1.824 1.748 1.926 . 0 0 "[ . 1 . 2]" 2
38 1 5 GLU O 1 48 CYS N 0.000 . 3.000 2.798 2.728 2.889 . 0 0 "[ . 1 . 2]" 2
39 1 37 LYS O 1 49 HIS H 0.000 . 2.000 1.981 1.872 2.067 0.067 11 0 "[ . 1 . 2]" 2
40 1 37 LYS O 1 49 HIS N 0.000 . 3.000 2.871 2.791 2.990 . 0 0 "[ . 1 . 2]" 2
41 1 3 THR O 1 50 ILE H 0.000 . 2.000 1.899 1.701 2.018 0.018 4 0 "[ . 1 . 2]" 2
42 1 3 THR O 1 50 ILE N 0.000 . 3.000 2.865 2.686 2.994 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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