NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509209 |
2yth   |
10187 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yth
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 12
_Distance_constraint_stats_list.Viol_count 81
_Distance_constraint_stats_list.Viol_total 4.455
_Distance_constraint_stats_list.Viol_max 0.011
_Distance_constraint_stats_list.Viol_rms 0.0019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0027
_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 15 CYS 0.072 0.007 12 0 "[ . 1 . 2]"
1 18 CYS 0.151 0.011 12 0 "[ . 1 . 2]"
1 31 HIS 0.089 0.011 12 0 "[ . 1 . 2]"
1 35 HIS 0.011 0.003 14 0 "[ . 1 . 2]"
2 1 ZN 0.123 0.008 13 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 15 CYS SG 2 1 ZN ZN . 2.190 2.390 2.385 2.356 2.395 0.005 14 0 "[ . 1 . 2]" 1
2 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.229 2.182 2.380 0.008 13 0 "[ . 1 . 2]" 1
3 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.081 1.928 2.103 0.003 13 0 "[ . 1 . 2]" 1
4 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.955 1.899 2.098 0.001 12 0 "[ . 1 . 2]" 1
5 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.274 3.243 3.342 0.007 12 0 "[ . 1 . 2]" 1
6 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.496 3.391 3.517 0.007 4 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.596 3.554 3.759 0.006 12 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.539 3.318 3.720 0.002 19 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.534 3.317 3.716 0.003 14 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.323 3.309 3.376 0.011 12 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.539 3.371 3.706 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.522 3.107 3.602 0.002 14 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 388
_Distance_constraint_stats_list.Viol_count 128
_Distance_constraint_stats_list.Viol_total 24.735
_Distance_constraint_stats_list.Viol_max 0.074
_Distance_constraint_stats_list.Viol_rms 0.0019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0097
_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 11 LYS 0.071 0.020 19 0 "[ . 1 . 2]"
1 12 PRO 0.020 0.012 16 0 "[ . 1 . 2]"
1 13 PHE 0.032 0.008 15 0 "[ . 1 . 2]"
1 14 GLN 0.000 0.000 7 0 "[ . 1 . 2]"
1 15 CYS 0.315 0.038 19 0 "[ . 1 . 2]"
1 16 GLU 0.214 0.041 11 0 "[ . 1 . 2]"
1 17 GLU 0.100 0.018 4 0 "[ . 1 . 2]"
1 18 CYS 0.412 0.041 11 0 "[ . 1 . 2]"
1 19 GLY 0.074 0.018 12 0 "[ . 1 . 2]"
1 20 LYS 0.130 0.024 19 0 "[ . 1 . 2]"
1 21 ARG 0.045 0.020 19 0 "[ . 1 . 2]"
1 22 PHE 0.135 0.018 19 0 "[ . 1 . 2]"
1 23 THR 0.055 0.024 12 0 "[ . 1 . 2]"
1 24 GLN 0.054 0.024 12 0 "[ . 1 . 2]"
1 25 ASN 0.003 0.003 19 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 HIS 0.047 0.011 12 0 "[ . 1 . 2]"
1 28 LEU 0.038 0.007 10 0 "[ . 1 . 2]"
1 29 HIS 0.009 0.003 19 0 "[ . 1 . 2]"
1 30 SER 0.030 0.023 5 0 "[ . 1 . 2]"
1 31 HIS 0.260 0.025 12 0 "[ . 1 . 2]"
1 32 GLN 0.028 0.011 4 0 "[ . 1 . 2]"
1 33 ARG 0.139 0.074 15 0 "[ . 1 . 2]"
1 34 VAL 0.054 0.029 2 0 "[ . 1 . 2]"
1 35 HIS 0.057 0.029 2 0 "[ . 1 . 2]"
1 36 THR 0.057 0.038 13 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 PRO 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 15 CYS HB3 1 18 CYS H . . 4.720 2.316 2.154 2.415 . 0 0 "[ . 1 . 2]" 2
2 1 15 CYS HA 1 18 CYS H . . 4.810 4.735 4.668 4.794 . 0 0 "[ . 1 . 2]" 2
3 1 16 GLU H 1 18 CYS H . . 3.680 3.270 3.174 3.360 . 0 0 "[ . 1 . 2]" 2
4 1 17 GLU HA 1 18 CYS H . . 3.560 3.453 3.429 3.478 . 0 0 "[ . 1 . 2]" 2
5 1 16 GLU HB3 1 18 CYS H . . 5.500 5.206 4.958 5.497 . 0 0 "[ . 1 . 2]" 2
6 1 20 LYS HA 1 21 ARG H . . 2.760 2.648 2.613 2.662 . 0 0 "[ . 1 . 2]" 2
7 1 21 ARG H 1 21 ARG QD . . 4.470 4.062 3.632 4.478 0.008 13 0 "[ . 1 . 2]" 2
8 1 21 ARG H 1 21 ARG HG3 . . 3.500 3.132 2.855 3.432 . 0 0 "[ . 1 . 2]" 2
9 1 21 ARG H 1 21 ARG HB2 . . 3.120 2.620 2.500 2.743 . 0 0 "[ . 1 . 2]" 2
10 1 20 LYS HB3 1 21 ARG H . . 3.600 1.975 1.926 2.069 . 0 0 "[ . 1 . 2]" 2
11 1 20 LYS HG2 1 21 ARG H . . 4.700 3.725 3.300 4.235 . 0 0 "[ . 1 . 2]" 2
12 1 15 CYS HB3 1 17 GLU H . . 3.670 3.268 3.028 3.407 . 0 0 "[ . 1 . 2]" 2
13 1 17 GLU H 1 18 CYS H . . 3.210 2.147 2.052 2.198 . 0 0 "[ . 1 . 2]" 2
14 1 17 GLU H 1 19 GLY H . . 3.350 3.222 3.138 3.299 . 0 0 "[ . 1 . 2]" 2
15 1 17 GLU H 1 19 GLY HA2 . . 4.990 4.954 4.885 5.008 0.018 12 0 "[ . 1 . 2]" 2
16 1 17 GLU H 1 17 GLU HB3 . . 3.850 3.188 2.450 3.684 . 0 0 "[ . 1 . 2]" 2
17 1 17 GLU H 1 17 GLU HB2 . . 3.850 2.602 2.424 2.872 . 0 0 "[ . 1 . 2]" 2
18 1 30 SER H 1 30 SER QB . . 3.260 2.369 2.211 2.656 . 0 0 "[ . 1 . 2]" 2
19 1 29 HIS QB 1 30 SER H . . 3.380 2.462 2.237 2.620 . 0 0 "[ . 1 . 2]" 2
20 1 18 CYS H 1 19 GLY H . . 4.200 1.831 1.774 1.925 . 0 0 "[ . 1 . 2]" 2
21 1 19 GLY H 1 19 GLY HA2 . . 2.930 2.321 2.295 2.332 . 0 0 "[ . 1 . 2]" 2
22 1 15 CYS HB3 1 19 GLY H . . 3.710 2.134 1.900 2.400 . 0 0 "[ . 1 . 2]" 2
23 1 14 GLN HB3 1 19 GLY H . . 5.490 5.182 4.913 5.387 . 0 0 "[ . 1 . 2]" 2
24 1 15 CYS HB2 1 19 GLY H . . 4.260 3.843 3.550 4.139 . 0 0 "[ . 1 . 2]" 2
25 1 14 GLN H 1 14 GLN QG . . 3.470 3.022 2.448 3.299 . 0 0 "[ . 1 . 2]" 2
26 1 14 GLN H 1 14 GLN HB2 . . 3.820 2.696 2.503 2.900 . 0 0 "[ . 1 . 2]" 2
27 1 13 PHE HB3 1 14 GLN H . . 4.100 3.775 3.326 4.079 . 0 0 "[ . 1 . 2]" 2
28 1 14 GLN H 1 28 LEU MD2 . . 4.000 3.227 2.860 3.913 . 0 0 "[ . 1 . 2]" 2
29 1 13 PHE HB2 1 14 GLN H . . 4.570 4.306 4.090 4.464 . 0 0 "[ . 1 . 2]" 2
30 1 29 HIS H 1 29 HIS HD2 . . 3.830 2.772 1.983 3.741 . 0 0 "[ . 1 . 2]" 2
31 1 25 ASN HA 1 29 HIS H . . 4.460 4.189 3.867 4.463 0.003 19 0 "[ . 1 . 2]" 2
32 1 29 HIS H 1 29 HIS QB . . 2.910 2.374 2.242 2.552 . 0 0 "[ . 1 . 2]" 2
33 1 28 LEU HB2 1 29 HIS H . . 3.920 3.802 3.660 3.921 0.001 17 0 "[ . 1 . 2]" 2
34 1 28 LEU HB3 1 29 HIS H . . 3.920 2.374 2.176 2.544 . 0 0 "[ . 1 . 2]" 2
35 1 38 GLU HA 1 39 LYS H . . 3.230 2.357 2.138 2.962 . 0 0 "[ . 1 . 2]" 2
36 1 39 LYS H 1 39 LYS QG . . 4.490 3.122 1.919 4.412 . 0 0 "[ . 1 . 2]" 2
37 1 26 SER HA 1 29 HIS H . . 4.120 3.595 3.352 3.915 . 0 0 "[ . 1 . 2]" 2
38 1 28 LEU HG 1 29 HIS H . . 4.110 2.945 2.598 3.311 . 0 0 "[ . 1 . 2]" 2
39 1 14 GLN HA 1 20 LYS H . . 4.650 3.846 3.410 4.579 . 0 0 "[ . 1 . 2]" 2
40 1 15 CYS HB3 1 20 LYS H . . 3.410 2.231 1.902 2.490 . 0 0 "[ . 1 . 2]" 2
41 1 15 CYS HB2 1 20 LYS H . . 3.890 2.210 1.906 2.591 . 0 0 "[ . 1 . 2]" 2
42 1 20 LYS H 1 21 ARG HG3 . . 5.500 5.372 5.227 5.511 0.011 16 0 "[ . 1 . 2]" 2
43 1 20 LYS H 1 20 LYS HB2 . . 3.020 2.231 2.157 2.342 . 0 0 "[ . 1 . 2]" 2
44 1 20 LYS H 1 20 LYS HB3 . . 3.680 3.490 3.452 3.581 . 0 0 "[ . 1 . 2]" 2
45 1 20 LYS H 1 20 LYS HG2 . . 4.600 3.602 2.934 4.128 . 0 0 "[ . 1 . 2]" 2
46 1 28 LEU MD2 1 32 GLN HE21 . . 4.840 3.257 2.528 4.141 . 0 0 "[ . 1 . 2]" 2
47 1 28 LEU MD2 1 32 GLN HE22 . . 4.840 3.869 2.925 4.819 . 0 0 "[ . 1 . 2]" 2
48 1 13 PHE H 1 14 GLN H . . 4.700 4.261 3.940 4.533 . 0 0 "[ . 1 . 2]" 2
49 1 13 PHE H 1 13 PHE QD . . 3.600 2.621 2.211 2.986 . 0 0 "[ . 1 . 2]" 2
50 1 11 LYS HA 1 13 PHE H . . 4.350 4.167 3.757 4.358 0.008 15 0 "[ . 1 . 2]" 2
51 1 12 PRO QD 1 13 PHE H . . 3.700 2.629 2.601 2.708 . 0 0 "[ . 1 . 2]" 2
52 1 13 PHE H 1 13 PHE HB3 . . 3.690 3.643 3.598 3.687 . 0 0 "[ . 1 . 2]" 2
53 1 13 PHE H 1 13 PHE HB2 . . 3.300 2.651 2.552 2.729 . 0 0 "[ . 1 . 2]" 2
54 1 13 PHE H 1 22 PHE HB2 . . 5.320 5.013 4.615 5.253 . 0 0 "[ . 1 . 2]" 2
55 1 12 PRO HB3 1 13 PHE H . . 4.600 4.048 3.878 4.233 . 0 0 "[ . 1 . 2]" 2
56 1 13 PHE H 1 14 GLN QG . . 5.020 4.002 3.686 4.371 . 0 0 "[ . 1 . 2]" 2
57 1 12 PRO HG3 1 13 PHE H . . 4.610 3.751 3.531 4.036 . 0 0 "[ . 1 . 2]" 2
58 1 12 PRO HG2 1 13 PHE H . . 4.610 2.195 1.902 2.578 . 0 0 "[ . 1 . 2]" 2
59 1 11 LYS HB3 1 13 PHE H . . 4.630 3.009 2.679 3.618 . 0 0 "[ . 1 . 2]" 2
60 1 12 PRO HB2 1 13 PHE H . . 4.600 3.174 2.878 3.493 . 0 0 "[ . 1 . 2]" 2
61 1 14 GLN HB3 1 14 GLN HE22 . . 4.310 3.460 3.281 3.781 . 0 0 "[ . 1 . 2]" 2
62 1 14 GLN HB3 1 14 GLN HE21 . . 4.310 2.153 1.910 2.618 . 0 0 "[ . 1 . 2]" 2
63 1 31 HIS HA 1 33 ARG H . . 4.580 3.810 3.378 4.449 . 0 0 "[ . 1 . 2]" 2
64 1 33 ARG H 1 34 VAL H . . 3.600 2.698 2.544 2.899 . 0 0 "[ . 1 . 2]" 2
65 1 33 ARG H 1 33 ARG QD . . 4.530 3.841 2.212 4.386 . 0 0 "[ . 1 . 2]" 2
66 1 32 GLN HB2 1 33 ARG H . . 4.140 2.969 2.570 3.352 . 0 0 "[ . 1 . 2]" 2
67 1 35 HIS H 1 36 THR H . . 3.780 2.427 1.873 2.778 . 0 0 "[ . 1 . 2]" 2
68 1 32 GLN HA 1 35 HIS H . . 4.310 3.752 3.363 4.009 . 0 0 "[ . 1 . 2]" 2
69 1 35 HIS H 1 35 HIS HB2 . . 3.950 2.633 2.428 2.785 . 0 0 "[ . 1 . 2]" 2
70 1 35 HIS H 1 35 HIS HB3 . . 3.950 3.707 3.593 3.790 . 0 0 "[ . 1 . 2]" 2
71 1 34 VAL HB 1 35 HIS H . . 4.230 3.763 2.617 4.259 0.029 2 0 "[ . 1 . 2]" 2
72 1 34 VAL MG2 1 35 HIS H . . 4.420 2.939 1.878 4.192 . 0 0 "[ . 1 . 2]" 2
73 1 34 VAL MG1 1 35 HIS H . . 4.420 3.657 2.362 4.109 . 0 0 "[ . 1 . 2]" 2
74 1 35 HIS HB2 1 36 THR H . . 4.680 3.718 2.960 3.972 . 0 0 "[ . 1 . 2]" 2
75 1 35 HIS HB3 1 36 THR H . . 4.680 4.391 3.883 4.545 . 0 0 "[ . 1 . 2]" 2
76 1 33 ARG HA 1 35 HIS H . . 4.700 3.645 3.337 4.199 . 0 0 "[ . 1 . 2]" 2
77 1 15 CYS H 1 20 LYS H . . 4.690 2.052 1.797 2.860 . 0 0 "[ . 1 . 2]" 2
78 1 15 CYS H 1 22 PHE QD . . 4.640 3.828 3.587 4.125 . 0 0 "[ . 1 . 2]" 2
79 1 15 CYS H 1 22 PHE QE . . 4.300 2.831 2.517 3.250 . 0 0 "[ . 1 . 2]" 2
80 1 15 CYS H 1 19 GLY H . . 4.730 4.275 3.969 4.626 . 0 0 "[ . 1 . 2]" 2
81 1 14 GLN HA 1 15 CYS H . . 2.820 2.229 2.158 2.396 . 0 0 "[ . 1 . 2]" 2
82 1 15 CYS H 1 15 CYS HB3 . . 3.180 2.887 2.801 2.967 . 0 0 "[ . 1 . 2]" 2
83 1 15 CYS H 1 15 CYS HB2 . . 3.270 2.226 2.176 2.298 . 0 0 "[ . 1 . 2]" 2
84 1 14 GLN HB3 1 15 CYS H . . 3.500 2.936 2.446 3.250 . 0 0 "[ . 1 . 2]" 2
85 1 14 GLN HB2 1 15 CYS H . . 4.260 3.986 3.605 4.260 . 7 0 "[ . 1 . 2]" 2
86 1 15 CYS H 1 28 LEU MD1 . . 4.140 3.102 2.691 3.507 . 0 0 "[ . 1 . 2]" 2
87 1 13 PHE H 1 22 PHE H . . 4.400 4.246 3.946 4.396 . 0 0 "[ . 1 . 2]" 2
88 1 22 PHE H 1 22 PHE QD . . 3.440 2.975 2.596 3.233 . 0 0 "[ . 1 . 2]" 2
89 1 21 ARG HA 1 22 PHE H . . 2.930 2.177 2.140 2.287 . 0 0 "[ . 1 . 2]" 2
90 1 22 PHE H 1 22 PHE HB3 . . 4.120 3.914 3.827 3.967 . 0 0 "[ . 1 . 2]" 2
91 1 13 PHE HB3 1 22 PHE H . . 5.140 4.867 4.455 5.144 0.004 5 0 "[ . 1 . 2]" 2
92 1 13 PHE HB2 1 22 PHE H . . 4.150 3.449 3.127 3.704 . 0 0 "[ . 1 . 2]" 2
93 1 22 PHE H 1 22 PHE HB2 . . 3.580 2.905 2.725 3.023 . 0 0 "[ . 1 . 2]" 2
94 1 21 ARG HB3 1 22 PHE H . . 3.620 3.170 2.737 3.537 . 0 0 "[ . 1 . 2]" 2
95 1 11 LYS HB2 1 22 PHE H . . 4.410 2.957 2.330 3.699 . 0 0 "[ . 1 . 2]" 2
96 1 11 LYS HB3 1 22 PHE H . . 3.810 2.854 2.454 3.368 . 0 0 "[ . 1 . 2]" 2
97 1 11 LYS QD 1 22 PHE H . . 4.360 3.279 2.022 4.217 . 0 0 "[ . 1 . 2]" 2
98 1 21 ARG HG2 1 22 PHE H . . 4.660 4.374 4.165 4.609 . 0 0 "[ . 1 . 2]" 2
99 1 13 PHE QD 1 22 PHE H . . 4.900 4.520 4.307 4.748 . 0 0 "[ . 1 . 2]" 2
100 1 16 GLU H 1 28 LEU MD1 . . 4.850 3.975 3.629 4.222 . 0 0 "[ . 1 . 2]" 2
101 1 15 CYS HA 1 16 GLU H . . 3.260 2.543 2.464 2.601 . 0 0 "[ . 1 . 2]" 2
102 1 34 VAL H 1 35 HIS H . . 3.450 2.715 2.576 2.844 . 0 0 "[ . 1 . 2]" 2
103 1 32 GLN HA 1 34 VAL H . . 4.420 3.813 3.504 4.088 . 0 0 "[ . 1 . 2]" 2
104 1 31 HIS HA 1 34 VAL H . . 4.500 3.605 3.350 3.907 . 0 0 "[ . 1 . 2]" 2
105 1 34 VAL H 1 34 VAL MG1 . . 3.790 2.530 1.887 3.764 . 0 0 "[ . 1 . 2]" 2
106 1 28 LEU H 1 29 HIS H . . 3.410 2.754 2.553 2.910 . 0 0 "[ . 1 . 2]" 2
107 1 22 PHE HB3 1 28 LEU H . . 4.660 3.823 3.481 4.145 . 0 0 "[ . 1 . 2]" 2
108 1 27 HIS HB2 1 28 LEU H . . 4.260 3.003 2.495 3.600 . 0 0 "[ . 1 . 2]" 2
109 1 22 PHE HB2 1 28 LEU H . . 4.600 3.841 3.530 4.308 . 0 0 "[ . 1 . 2]" 2
110 1 28 LEU H 1 28 LEU HB2 . . 3.390 2.792 2.715 2.949 . 0 0 "[ . 1 . 2]" 2
111 1 28 LEU H 1 28 LEU HG . . 4.330 4.287 4.133 4.337 0.007 19 0 "[ . 1 . 2]" 2
112 1 28 LEU H 1 28 LEU HB3 . . 3.390 2.273 2.181 2.309 . 0 0 "[ . 1 . 2]" 2
113 1 27 HIS H 1 28 LEU H . . 3.510 2.830 2.703 2.977 . 0 0 "[ . 1 . 2]" 2
114 1 26 SER QB 1 27 HIS H . . 4.490 2.457 2.153 3.367 . 0 0 "[ . 1 . 2]" 2
115 1 24 GLN HB2 1 27 HIS H . . 4.210 3.540 2.846 4.221 0.011 12 0 "[ . 1 . 2]" 2
116 1 24 GLN HB3 1 27 HIS H . . 4.210 3.125 2.310 4.096 . 0 0 "[ . 1 . 2]" 2
117 1 36 THR HB 1 37 GLY H . . 4.990 3.636 2.487 4.577 . 0 0 "[ . 1 . 2]" 2
118 1 11 LYS H 1 12 PRO QD . . 4.760 4.310 4.206 4.375 . 0 0 "[ . 1 . 2]" 2
119 1 11 LYS H 1 11 LYS QD . . 5.260 4.076 2.756 4.620 . 0 0 "[ . 1 . 2]" 2
120 1 28 LEU H 1 31 HIS H . . 5.000 4.509 4.331 4.971 . 0 0 "[ . 1 . 2]" 2
121 1 31 HIS H 1 31 HIS HD2 . . 5.500 4.689 4.346 5.106 . 0 0 "[ . 1 . 2]" 2
122 1 30 SER QB 1 31 HIS H . . 3.670 2.819 2.416 3.693 0.023 5 0 "[ . 1 . 2]" 2
123 1 31 HIS H 1 31 HIS HB3 . . 3.030 2.279 2.177 2.477 . 0 0 "[ . 1 . 2]" 2
124 1 31 HIS H 1 31 HIS HB2 . . 3.260 2.851 2.587 3.087 . 0 0 "[ . 1 . 2]" 2
125 1 32 GLN H 1 33 ARG H . . 3.600 2.764 2.624 2.884 . 0 0 "[ . 1 . 2]" 2
126 1 31 HIS HD2 1 32 GLN H . . 4.350 3.503 2.910 4.161 . 0 0 "[ . 1 . 2]" 2
127 1 29 HIS HA 1 32 GLN H . . 4.280 3.870 3.545 4.225 . 0 0 "[ . 1 . 2]" 2
128 1 31 HIS HB3 1 32 GLN H . . 3.580 2.938 2.617 3.184 . 0 0 "[ . 1 . 2]" 2
129 1 31 HIS HB2 1 32 GLN H . . 4.300 4.158 3.945 4.305 0.005 5 0 "[ . 1 . 2]" 2
130 1 32 GLN H 1 32 GLN QG . . 3.310 2.480 2.040 2.815 . 0 0 "[ . 1 . 2]" 2
131 1 32 GLN H 1 32 GLN HB2 . . 3.280 2.359 2.202 2.580 . 0 0 "[ . 1 . 2]" 2
132 1 28 LEU MD1 1 32 GLN H . . 4.760 3.772 3.189 4.481 . 0 0 "[ . 1 . 2]" 2
133 1 23 THR H 1 24 GLN H . . 4.410 2.593 2.241 2.989 . 0 0 "[ . 1 . 2]" 2
134 1 23 THR HB 1 24 GLN H . . 4.340 3.488 2.362 4.364 0.024 12 0 "[ . 1 . 2]" 2
135 1 22 PHE HB3 1 24 GLN H . . 3.670 3.153 2.453 3.584 . 0 0 "[ . 1 . 2]" 2
136 1 22 PHE HB2 1 24 GLN H . . 4.370 3.929 3.136 4.372 0.002 16 0 "[ . 1 . 2]" 2
137 1 23 THR MG 1 24 GLN H . . 4.620 3.324 1.807 4.254 . 0 0 "[ . 1 . 2]" 2
138 1 37 GLY H 1 38 GLU H . . 3.690 2.838 1.802 3.690 . 0 0 "[ . 1 . 2]" 2
139 1 38 GLU H 1 38 GLU QG . . 4.580 3.205 1.888 4.170 . 0 0 "[ . 1 . 2]" 2
140 1 29 HIS HA 1 29 HIS HD2 . . 4.140 2.736 2.115 3.876 . 0 0 "[ . 1 . 2]" 2
141 1 28 LEU HG 1 29 HIS HD2 . . 4.790 3.262 2.512 4.037 . 0 0 "[ . 1 . 2]" 2
142 1 27 HIS HA 1 27 HIS HD2 . . 3.720 2.595 2.087 3.476 . 0 0 "[ . 1 . 2]" 2
143 1 18 CYS HB3 1 35 HIS HE1 . . 3.950 2.369 1.998 2.647 . 0 0 "[ . 1 . 2]" 2
144 1 31 HIS HE1 1 34 VAL MG2 . . 4.110 3.234 2.531 4.121 0.011 4 0 "[ . 1 . 2]" 2
145 1 31 HIS HE1 1 34 VAL MG1 . . 4.110 3.480 2.472 4.052 . 0 0 "[ . 1 . 2]" 2
146 1 14 GLN HA 1 22 PHE QD . . 4.060 3.019 2.663 3.489 . 0 0 "[ . 1 . 2]" 2
147 1 21 ARG HA 1 22 PHE QD . . 4.670 3.505 3.049 4.017 . 0 0 "[ . 1 . 2]" 2
148 1 22 PHE HA 1 22 PHE QD . . 3.840 2.955 2.751 3.181 . 0 0 "[ . 1 . 2]" 2
149 1 22 PHE QD 1 27 HIS HB3 . . 3.900 2.572 1.998 3.075 . 0 0 "[ . 1 . 2]" 2
150 1 22 PHE QD 1 28 LEU HA . . 4.040 3.722 3.314 3.974 . 0 0 "[ . 1 . 2]" 2
151 1 13 PHE HB2 1 22 PHE QD . . 4.320 3.677 3.441 4.093 . 0 0 "[ . 1 . 2]" 2
152 1 14 GLN QG 1 22 PHE QD . . 5.100 4.430 4.150 4.922 . 0 0 "[ . 1 . 2]" 2
153 1 20 LYS HB2 1 22 PHE QD . . 4.420 4.257 4.087 4.424 0.004 12 0 "[ . 1 . 2]" 2
154 1 17 GLU H 1 18 CYS HA . . 5.110 4.880 4.802 4.922 . 0 0 "[ . 1 . 2]" 2
155 1 13 PHE QD 1 23 THR HA . . 4.590 3.699 2.931 4.360 . 0 0 "[ . 1 . 2]" 2
156 1 20 LYS HB3 1 22 PHE QE . . 4.360 2.713 2.355 2.994 . 0 0 "[ . 1 . 2]" 2
157 1 15 CYS HB3 1 22 PHE QE . . 4.570 4.283 3.968 4.543 . 0 0 "[ . 1 . 2]" 2
158 1 22 PHE QE 1 31 HIS HB3 . . 4.440 3.778 3.278 4.276 . 0 0 "[ . 1 . 2]" 2
159 1 15 CYS HB2 1 22 PHE QE . . 3.700 2.642 2.283 2.896 . 0 0 "[ . 1 . 2]" 2
160 1 20 LYS HB2 1 22 PHE QE . . 4.040 2.214 2.013 2.458 . 0 0 "[ . 1 . 2]" 2
161 1 22 PHE QE 1 28 LEU MD1 . . 3.900 2.667 2.044 3.194 . 0 0 "[ . 1 . 2]" 2
162 1 20 LYS HB3 1 22 PHE HZ . . 4.330 2.833 2.370 3.441 . 0 0 "[ . 1 . 2]" 2
163 1 22 PHE HZ 1 31 HIS HB3 . . 4.550 3.825 3.300 4.546 . 0 0 "[ . 1 . 2]" 2
164 1 20 LYS HB2 1 22 PHE HZ . . 4.050 2.730 2.132 3.365 . 0 0 "[ . 1 . 2]" 2
165 1 20 LYS HD3 1 22 PHE HZ . . 4.780 3.697 2.256 4.778 . 0 0 "[ . 1 . 2]" 2
166 1 14 GLN HA 1 14 GLN QG . . 3.940 2.379 2.254 2.576 . 0 0 "[ . 1 . 2]" 2
167 1 14 GLN QG 1 21 ARG HA . . 4.050 2.517 2.148 3.016 . 0 0 "[ . 1 . 2]" 2
168 1 32 GLN QG 1 35 HIS HD2 . . 4.380 3.774 3.143 4.381 0.001 20 0 "[ . 1 . 2]" 2
169 1 31 HIS HB3 1 31 HIS HD2 . . 3.920 2.792 2.702 2.855 . 0 0 "[ . 1 . 2]" 2
170 1 14 GLN HB3 1 19 GLY HA3 . . 4.620 3.891 3.652 4.120 . 0 0 "[ . 1 . 2]" 2
171 1 14 GLN HB3 1 19 GLY HA2 . . 3.930 2.910 2.645 3.106 . 0 0 "[ . 1 . 2]" 2
172 1 36 THR H 1 36 THR MG . . 4.360 2.576 2.153 3.750 . 0 0 "[ . 1 . 2]" 2
173 1 36 THR HA 1 36 THR MG . . 3.230 2.453 1.995 3.201 . 0 0 "[ . 1 . 2]" 2
174 1 33 ARG HA 1 36 THR MG . . 4.410 2.949 1.988 4.241 . 0 0 "[ . 1 . 2]" 2
175 1 33 ARG QD 1 36 THR MG . . 4.660 4.312 3.085 4.658 . 0 0 "[ . 1 . 2]" 2
176 1 42 GLY HA3 1 43 PRO QD . . 3.690 2.585 1.947 3.465 . 0 0 "[ . 1 . 2]" 2
177 1 34 VAL H 1 34 VAL MG2 . . 3.790 2.447 1.883 3.719 . 0 0 "[ . 1 . 2]" 2
178 1 22 PHE HB3 1 27 HIS HB2 . . 4.060 2.726 2.257 3.184 . 0 0 "[ . 1 . 2]" 2
179 1 13 PHE HB2 1 22 PHE HB3 . . 4.490 4.260 3.954 4.496 0.006 19 0 "[ . 1 . 2]" 2
180 1 13 PHE QD 1 22 PHE HB2 . . 4.840 4.031 3.677 4.464 . 0 0 "[ . 1 . 2]" 2
181 1 13 PHE HB3 1 22 PHE HB2 . . 3.950 3.590 3.000 3.937 . 0 0 "[ . 1 . 2]" 2
182 1 22 PHE HB2 1 27 HIS HB2 . . 4.380 3.974 3.260 4.390 0.010 19 0 "[ . 1 . 2]" 2
183 1 13 PHE HB2 1 22 PHE HB2 . . 3.810 2.695 2.422 2.882 . 0 0 "[ . 1 . 2]" 2
184 1 11 LYS HB3 1 22 PHE HB2 . . 5.500 4.992 4.508 5.504 0.004 17 0 "[ . 1 . 2]" 2
185 1 11 LYS QD 1 22 PHE HB2 . . 5.500 4.954 4.292 5.518 0.018 19 0 "[ . 1 . 2]" 2
186 1 22 PHE HB2 1 28 LEU HB3 . . 4.800 4.169 3.706 4.573 . 0 0 "[ . 1 . 2]" 2
187 1 31 HIS HA 1 34 VAL MG1 . . 4.630 3.475 2.574 4.630 0.000 10 0 "[ . 1 . 2]" 2
188 1 34 VAL HA 1 34 VAL MG1 . . 3.600 2.509 2.234 3.177 . 0 0 "[ . 1 . 2]" 2
189 1 33 ARG QD 1 34 VAL H . . 5.500 4.824 2.798 5.456 . 0 0 "[ . 1 . 2]" 2
190 1 21 ARG HA 1 21 ARG QD . . 4.400 4.128 4.042 4.211 . 0 0 "[ . 1 . 2]" 2
191 1 20 LYS HA 1 21 ARG QD . . 5.500 4.734 4.316 5.241 . 0 0 "[ . 1 . 2]" 2
192 1 30 SER QB 1 33 ARG QD . . 5.500 4.330 3.158 5.369 . 0 0 "[ . 1 . 2]" 2
193 1 14 GLN QG 1 21 ARG QD . . 5.120 4.715 4.402 5.056 . 0 0 "[ . 1 . 2]" 2
194 1 21 ARG HB2 1 21 ARG QD . . 3.500 2.306 2.076 2.614 . 0 0 "[ . 1 . 2]" 2
195 1 11 LYS HB2 1 11 LYS QE . . 4.550 3.710 2.202 4.491 . 0 0 "[ . 1 . 2]" 2
196 1 11 LYS QE 1 11 LYS HG3 . . 3.850 2.628 2.099 3.386 . 0 0 "[ . 1 . 2]" 2
197 1 11 LYS QE 1 11 LYS HG2 . . 3.850 2.636 2.192 3.477 . 0 0 "[ . 1 . 2]" 2
198 1 22 PHE QD 1 28 LEU HB2 . . 4.940 2.795 2.132 3.362 . 0 0 "[ . 1 . 2]" 2
199 1 13 PHE HB2 1 28 LEU HB2 . . 4.810 3.838 3.394 4.342 . 0 0 "[ . 1 . 2]" 2
200 1 22 PHE HB2 1 28 LEU HB2 . . 4.800 3.066 2.592 3.456 . 0 0 "[ . 1 . 2]" 2
201 1 22 PHE QD 1 28 LEU HB3 . . 4.940 4.396 3.838 4.830 . 0 0 "[ . 1 . 2]" 2
202 1 25 ASN HA 1 28 LEU HB3 . . 4.440 2.904 2.510 3.206 . 0 0 "[ . 1 . 2]" 2
203 1 13 PHE HB2 1 28 LEU HB3 . . 4.810 4.425 4.124 4.726 . 0 0 "[ . 1 . 2]" 2
204 1 13 PHE HB2 1 14 GLN QG . . 5.300 4.763 4.479 5.042 . 0 0 "[ . 1 . 2]" 2
205 1 12 PRO QD 1 23 THR HA . . 4.280 4.041 3.538 4.292 0.012 16 0 "[ . 1 . 2]" 2
206 1 11 LYS QD 1 23 THR HA . . 4.530 2.397 1.991 3.857 . 0 0 "[ . 1 . 2]" 2
207 1 34 VAL HA 1 34 VAL MG2 . . 3.600 2.842 2.055 3.200 . 0 0 "[ . 1 . 2]" 2
208 1 13 PHE QE 1 25 ASN HB3 . . 4.840 3.058 2.389 4.279 . 0 0 "[ . 1 . 2]" 2
209 1 13 PHE QE 1 25 ASN HB2 . . 4.840 3.759 2.441 4.767 . 0 0 "[ . 1 . 2]" 2
210 1 30 SER HA 1 33 ARG QD . . 4.520 3.709 2.337 4.526 0.006 15 0 "[ . 1 . 2]" 2
211 1 26 SER HA 1 29 HIS QB . . 3.510 2.585 2.379 2.799 . 0 0 "[ . 1 . 2]" 2
212 1 29 HIS HA 1 32 GLN QG . . 4.310 3.234 2.418 3.966 . 0 0 "[ . 1 . 2]" 2
213 1 28 LEU MD1 1 32 GLN QG . . 3.720 2.419 1.977 3.038 . 0 0 "[ . 1 . 2]" 2
214 1 31 HIS HD2 1 32 GLN QG . . 3.990 3.187 2.650 3.868 . 0 0 "[ . 1 . 2]" 2
215 1 28 LEU HG 1 32 GLN QG . . 4.240 2.989 2.435 3.556 . 0 0 "[ . 1 . 2]" 2
216 1 31 HIS HD2 1 32 GLN HA . . 3.980 3.205 2.806 3.897 . 0 0 "[ . 1 . 2]" 2
217 1 32 GLN HA 1 35 HIS HD2 . . 3.490 2.412 2.086 2.720 . 0 0 "[ . 1 . 2]" 2
218 1 31 HIS HB3 1 32 GLN HA . . 5.110 4.594 4.315 4.722 . 0 0 "[ . 1 . 2]" 2
219 1 32 GLN HA 1 32 GLN QG . . 3.450 2.346 2.184 2.503 . 0 0 "[ . 1 . 2]" 2
220 1 29 HIS HA 1 32 GLN HB2 . . 4.260 3.509 3.167 4.009 . 0 0 "[ . 1 . 2]" 2
221 1 28 LEU HG 1 29 HIS HA . . 4.750 3.112 2.909 3.333 . 0 0 "[ . 1 . 2]" 2
222 1 31 HIS HA 1 34 VAL MG2 . . 4.630 3.568 1.968 4.556 . 0 0 "[ . 1 . 2]" 2
223 1 16 GLU HA 1 18 CYS H . . 4.680 4.323 4.245 4.437 . 0 0 "[ . 1 . 2]" 2
224 1 16 GLU HA 1 19 GLY H . . 4.970 3.648 3.561 3.753 . 0 0 "[ . 1 . 2]" 2
225 1 17 GLU HA 1 17 GLU HG3 . . 4.080 2.985 2.383 3.821 . 0 0 "[ . 1 . 2]" 2
226 1 17 GLU HA 1 17 GLU HG2 . . 4.080 3.250 2.391 3.786 . 0 0 "[ . 1 . 2]" 2
227 1 20 LYS HA 1 21 ARG HA . . 4.820 4.466 4.435 4.503 . 0 0 "[ . 1 . 2]" 2
228 1 20 LYS HA 1 21 ARG HG3 . . 4.310 3.564 3.234 3.866 . 0 0 "[ . 1 . 2]" 2
229 1 20 LYS HA 1 20 LYS HG3 . . 3.850 3.352 3.047 3.656 . 0 0 "[ . 1 . 2]" 2
230 1 20 LYS HA 1 20 LYS HG2 . . 3.850 2.271 2.139 2.472 . 0 0 "[ . 1 . 2]" 2
231 1 15 CYS HB2 1 20 LYS HB2 . . 4.600 2.419 2.035 2.819 . 0 0 "[ . 1 . 2]" 2
232 1 20 LYS HB3 1 21 ARG HG3 . . 5.170 4.758 4.493 4.993 . 0 0 "[ . 1 . 2]" 2
233 1 15 CYS HB2 1 20 LYS HB3 . . 5.420 4.066 3.686 4.442 . 0 0 "[ . 1 . 2]" 2
234 1 33 ARG HA 1 36 THR HA . . 4.000 3.911 3.512 4.038 0.038 13 0 "[ . 1 . 2]" 2
235 1 33 ARG HA 1 33 ARG QD . . 4.440 3.838 2.299 4.514 0.074 15 0 "[ . 1 . 2]" 2
236 1 14 GLN QG 1 15 CYS H . . 4.370 4.029 3.831 4.243 . 0 0 "[ . 1 . 2]" 2
237 1 14 GLN QG 1 19 GLY HA2 . . 5.150 4.867 4.504 5.131 . 0 0 "[ . 1 . 2]" 2
238 1 21 ARG HB3 1 21 ARG QD . . 3.860 2.790 2.566 3.193 . 0 0 "[ . 1 . 2]" 2
239 1 11 LYS HB2 1 21 ARG HB3 . . 3.480 2.538 2.014 3.418 . 0 0 "[ . 1 . 2]" 2
240 1 11 LYS HB2 1 12 PRO QD . . 4.940 3.754 3.525 3.955 . 0 0 "[ . 1 . 2]" 2
241 1 11 LYS HB2 1 21 ARG QD . . 4.720 4.298 3.615 4.740 0.020 19 0 "[ . 1 . 2]" 2
242 1 11 LYS HB2 1 21 ARG HG3 . . 4.320 4.174 3.925 4.317 . 0 0 "[ . 1 . 2]" 2
243 1 11 LYS HB3 1 21 ARG HA . . 4.440 3.828 2.594 4.250 . 0 0 "[ . 1 . 2]" 2
244 1 28 LEU HA 1 31 HIS H . . 4.590 3.330 3.105 3.576 . 0 0 "[ . 1 . 2]" 2
245 1 28 LEU HA 1 31 HIS HA . . 5.070 4.974 4.857 5.067 . 0 0 "[ . 1 . 2]" 2
246 1 28 LEU HA 1 31 HIS HB2 . . 4.100 3.415 3.010 3.591 . 0 0 "[ . 1 . 2]" 2
247 1 28 LEU HA 1 28 LEU HG . . 3.970 3.276 3.135 3.451 . 0 0 "[ . 1 . 2]" 2
248 1 18 CYS HB2 1 35 HIS HE1 . . 3.950 3.732 3.501 3.964 0.014 12 0 "[ . 1 . 2]" 2
249 1 27 HIS HB3 1 28 LEU H . . 4.260 3.179 2.464 3.626 . 0 0 "[ . 1 . 2]" 2
250 1 22 PHE HB3 1 27 HIS HB3 . . 4.060 2.635 1.997 3.118 . 0 0 "[ . 1 . 2]" 2
251 1 22 PHE HB2 1 27 HIS HB3 . . 4.380 3.945 3.001 4.386 0.006 6 0 "[ . 1 . 2]" 2
252 1 22 PHE QD 1 27 HIS HB2 . . 3.900 3.635 3.038 3.904 0.004 9 0 "[ . 1 . 2]" 2
253 1 34 VAL H 1 34 VAL HB . . 3.790 3.153 2.251 3.622 . 0 0 "[ . 1 . 2]" 2
254 1 13 PHE QE 1 25 ASN HA . . 4.840 4.078 3.581 4.662 . 0 0 "[ . 1 . 2]" 2
255 1 13 PHE QD 1 25 ASN HA . . 4.310 3.236 2.917 3.676 . 0 0 "[ . 1 . 2]" 2
256 1 25 ASN HA 1 28 LEU HB2 . . 4.440 3.940 3.530 4.233 . 0 0 "[ . 1 . 2]" 2
257 1 25 ASN HA 1 28 LEU H . . 4.270 3.414 3.128 3.645 . 0 0 "[ . 1 . 2]" 2
258 1 25 ASN HA 1 28 LEU HG . . 5.500 5.189 4.606 5.493 . 0 0 "[ . 1 . 2]" 2
259 1 15 CYS HB3 1 31 HIS HD2 . . 4.960 4.658 4.117 4.835 . 0 0 "[ . 1 . 2]" 2
260 1 15 CYS HB3 1 18 CYS HA . . 4.530 4.510 4.377 4.568 0.038 19 0 "[ . 1 . 2]" 2
261 1 15 CYS HB3 1 20 LYS HB2 . . 4.270 3.506 3.191 3.782 . 0 0 "[ . 1 . 2]" 2
262 1 14 GLN HB3 1 15 CYS HB3 . . 5.120 4.945 4.749 5.107 . 0 0 "[ . 1 . 2]" 2
263 1 15 CYS HB2 1 22 PHE QD . . 4.820 4.680 4.454 4.838 0.018 6 0 "[ . 1 . 2]" 2
264 1 15 CYS HB2 1 31 HIS HD2 . . 3.390 3.326 2.727 3.415 0.025 12 0 "[ . 1 . 2]" 2
265 1 14 GLN HA 1 15 CYS HB2 . . 4.440 4.302 4.283 4.334 . 0 0 "[ . 1 . 2]" 2
266 1 14 GLN HB3 1 15 CYS HB2 . . 5.220 5.013 4.677 5.180 . 0 0 "[ . 1 . 2]" 2
267 1 16 GLU HB2 1 18 CYS H . . 5.500 5.380 5.163 5.541 0.041 11 0 "[ . 1 . 2]" 2
268 1 11 LYS QD 1 22 PHE HA . . 4.890 3.810 2.619 4.891 0.001 6 0 "[ . 1 . 2]" 2
269 1 20 LYS HD2 1 22 PHE HZ . . 4.780 3.728 2.194 4.489 . 0 0 "[ . 1 . 2]" 2
270 1 11 LYS HA 1 11 LYS QD . . 4.780 2.971 1.962 4.108 . 0 0 "[ . 1 . 2]" 2
271 1 28 LEU MD1 1 31 HIS HB3 . . 4.500 3.193 2.706 3.427 . 0 0 "[ . 1 . 2]" 2
272 1 22 PHE HZ 1 31 HIS HB2 . . 4.440 3.660 3.088 4.319 . 0 0 "[ . 1 . 2]" 2
273 1 21 ARG HG3 1 22 PHE H . . 5.020 4.739 4.572 4.864 . 0 0 "[ . 1 . 2]" 2
274 1 21 ARG HA 1 21 ARG HG3 . . 4.020 2.696 2.555 2.896 . 0 0 "[ . 1 . 2]" 2
275 1 14 GLN QG 1 21 ARG HG3 . . 4.410 3.327 2.912 3.756 . 0 0 "[ . 1 . 2]" 2
276 1 21 ARG H 1 21 ARG HG2 . . 4.580 4.380 4.184 4.579 . 0 0 "[ . 1 . 2]" 2
277 1 21 ARG HA 1 21 ARG HG2 . . 3.660 2.827 2.771 2.887 . 0 0 "[ . 1 . 2]" 2
278 1 14 GLN QG 1 21 ARG HG2 . . 3.990 3.190 2.788 3.621 . 0 0 "[ . 1 . 2]" 2
279 1 11 LYS HB2 1 21 ARG HG2 . . 3.890 2.807 2.494 3.024 . 0 0 "[ . 1 . 2]" 2
280 1 32 GLN H 1 32 GLN HB3 . . 4.000 3.559 3.504 3.601 . 0 0 "[ . 1 . 2]" 2
281 1 29 HIS HA 1 32 GLN HB3 . . 5.100 4.917 4.710 5.103 0.003 11 0 "[ . 1 . 2]" 2
282 1 32 GLN HB3 1 33 ARG H . . 4.990 3.666 3.141 4.152 . 0 0 "[ . 1 . 2]" 2
283 1 33 ARG H 1 33 ARG HG3 . . 4.220 2.823 2.186 4.042 . 0 0 "[ . 1 . 2]" 2
284 1 33 ARG H 1 33 ARG HG2 . . 4.220 3.300 1.905 4.148 . 0 0 "[ . 1 . 2]" 2
285 1 11 LYS HA 1 12 PRO HG3 . . 4.860 4.392 4.322 4.487 . 0 0 "[ . 1 . 2]" 2
286 1 11 LYS HA 1 12 PRO HG2 . . 4.860 4.383 4.235 4.532 . 0 0 "[ . 1 . 2]" 2
287 1 20 LYS HG3 1 21 ARG H . . 4.700 4.387 4.316 4.469 . 0 0 "[ . 1 . 2]" 2
288 1 20 LYS H 1 20 LYS HG3 . . 4.600 3.634 3.073 3.971 . 0 0 "[ . 1 . 2]" 2
289 1 13 PHE QD 1 28 LEU MD2 . . 3.970 3.285 2.879 3.604 . 0 0 "[ . 1 . 2]" 2
290 1 25 ASN HA 1 28 LEU MD2 . . 4.470 3.504 3.186 3.849 . 0 0 "[ . 1 . 2]" 2
291 1 13 PHE HB3 1 28 LEU MD2 . . 3.390 2.303 1.983 2.590 . 0 0 "[ . 1 . 2]" 2
292 1 13 PHE HB2 1 28 LEU MD2 . . 3.880 3.671 3.209 3.887 0.007 9 0 "[ . 1 . 2]" 2
293 1 28 LEU H 1 28 LEU MD2 . . 4.400 4.146 4.054 4.210 . 0 0 "[ . 1 . 2]" 2
294 1 15 CYS HA 1 28 LEU MD2 . . 4.650 3.471 2.801 3.924 . 0 0 "[ . 1 . 2]" 2
295 1 12 PRO QD 1 13 PHE QD . . 3.910 3.349 2.836 3.863 . 0 0 "[ . 1 . 2]" 2
296 1 11 LYS HA 1 12 PRO QD . . 2.740 2.005 1.910 2.105 . 0 0 "[ . 1 . 2]" 2
297 1 11 LYS HB3 1 12 PRO QD . . 4.000 2.513 2.020 3.735 . 0 0 "[ . 1 . 2]" 2
298 1 11 LYS QD 1 12 PRO QD . . 4.520 3.141 2.057 4.427 . 0 0 "[ . 1 . 2]" 2
299 1 12 PRO QD 1 13 PHE QE . . 4.770 4.093 3.560 4.495 . 0 0 "[ . 1 . 2]" 2
300 1 42 GLY HA2 1 43 PRO QD . . 3.690 2.378 1.854 3.434 . 0 0 "[ . 1 . 2]" 2
301 1 22 PHE QD 1 28 LEU MD1 . . 3.570 3.031 2.302 3.572 0.002 19 0 "[ . 1 . 2]" 2
302 1 28 LEU MD1 1 31 HIS HD2 . . 3.430 2.473 1.978 2.883 . 0 0 "[ . 1 . 2]" 2
303 1 14 GLN HA 1 28 LEU MD1 . . 4.480 3.600 3.213 4.122 . 0 0 "[ . 1 . 2]" 2
304 1 15 CYS HA 1 28 LEU MD1 . . 3.390 2.100 1.772 2.347 . 0 0 "[ . 1 . 2]" 2
305 1 28 LEU MD1 1 29 HIS HA . . 4.880 4.287 3.832 4.713 . 0 0 "[ . 1 . 2]" 2
306 1 15 CYS HB3 1 28 LEU MD1 . . 4.310 4.119 3.802 4.317 0.007 10 0 "[ . 1 . 2]" 2
307 1 28 LEU HA 1 28 LEU MD1 . . 3.250 2.303 2.061 2.516 . 0 0 "[ . 1 . 2]" 2
308 1 15 CYS HB2 1 28 LEU MD1 . . 3.380 3.057 2.752 3.307 . 0 0 "[ . 1 . 2]" 2
309 1 22 PHE HB2 1 28 LEU MD1 . . 4.750 4.425 3.898 4.753 0.003 9 0 "[ . 1 . 2]" 2
310 1 23 THR HA 1 23 THR MG . . 3.380 2.560 2.096 3.207 . 0 0 "[ . 1 . 2]" 2
311 1 11 LYS HA 1 11 LYS QG . . 3.710 2.520 2.129 2.965 . 0 0 "[ . 1 . 2]" 2
312 1 11 LYS HA 1 12 PRO QG . . 4.230 3.909 3.811 4.017 . 0 0 "[ . 1 . 2]" 2
313 1 11 LYS QG 1 12 PRO QD . . 4.090 3.197 1.971 3.963 . 0 0 "[ . 1 . 2]" 2
314 1 11 LYS QG 1 23 THR HA . . 4.400 3.478 2.007 4.176 . 0 0 "[ . 1 . 2]" 2
315 1 12 PRO QB 1 13 PHE H . . 3.950 3.064 2.805 3.336 . 0 0 "[ . 1 . 2]" 2
316 1 12 PRO QB 1 13 PHE QE . . 4.970 4.029 3.736 4.334 . 0 0 "[ . 1 . 2]" 2
317 1 12 PRO QB 1 13 PHE HZ . . 5.340 4.663 4.305 5.065 . 0 0 "[ . 1 . 2]" 2
318 1 12 PRO QG 1 13 PHE H . . 3.850 2.180 1.895 2.550 . 0 0 "[ . 1 . 2]" 2
319 1 12 PRO QG 1 13 PHE QD . . 4.290 2.686 2.221 3.204 . 0 0 "[ . 1 . 2]" 2
320 1 12 PRO QG 1 13 PHE QE . . 4.530 2.876 2.523 3.261 . 0 0 "[ . 1 . 2]" 2
321 1 12 PRO QG 1 23 THR HA . . 5.350 4.924 4.433 5.356 0.006 19 0 "[ . 1 . 2]" 2
322 1 13 PHE HB2 1 28 LEU QB . . 4.160 3.614 3.246 4.010 . 0 0 "[ . 1 . 2]" 2
323 1 13 PHE HB3 1 28 LEU QB . . 3.990 2.868 2.416 3.126 . 0 0 "[ . 1 . 2]" 2
324 1 13 PHE QD 1 25 ASN QB . . 4.500 3.098 2.376 3.601 . 0 0 "[ . 1 . 2]" 2
325 1 13 PHE QD 1 28 LEU QB . . 5.050 4.219 3.883 4.618 . 0 0 "[ . 1 . 2]" 2
326 1 13 PHE QE 1 25 ASN QB . . 4.010 2.715 2.354 3.487 . 0 0 "[ . 1 . 2]" 2
327 1 13 PHE HZ 1 25 ASN QB . . 4.480 3.526 2.711 4.470 . 0 0 "[ . 1 . 2]" 2
328 1 14 GLN HB3 1 14 GLN QE . . 3.500 2.130 1.901 2.556 . 0 0 "[ . 1 . 2]" 2
329 1 14 GLN QE 1 19 GLY HA2 . . 3.970 3.725 3.314 3.941 . 0 0 "[ . 1 . 2]" 2
330 1 14 GLN QE 1 19 GLY HA3 . . 4.470 3.775 3.340 3.944 . 0 0 "[ . 1 . 2]" 2
331 1 14 GLN QE 1 21 ARG HG3 . . 4.850 3.093 2.234 4.479 . 0 0 "[ . 1 . 2]" 2
332 1 15 CYS HA 1 32 GLN QE . . 4.480 3.887 2.831 4.491 0.011 4 0 "[ . 1 . 2]" 2
333 1 16 GLU H 1 16 GLU QB . . 3.510 2.432 2.347 2.491 . 0 0 "[ . 1 . 2]" 2
334 1 16 GLU H 1 16 GLU QG . . 4.600 3.904 3.379 4.239 . 0 0 "[ . 1 . 2]" 2
335 1 16 GLU HA 1 16 GLU QG . . 3.580 2.384 2.147 2.815 . 0 0 "[ . 1 . 2]" 2
336 1 16 GLU QB 1 18 CYS H . . 4.740 4.688 4.617 4.743 0.003 10 0 "[ . 1 . 2]" 2
337 1 17 GLU H 1 17 GLU QB . . 3.300 2.423 2.321 2.681 . 0 0 "[ . 1 . 2]" 2
338 1 17 GLU QB 1 18 CYS H . . 3.110 2.928 2.834 3.005 . 0 0 "[ . 1 . 2]" 2
339 1 17 GLU QG 1 18 CYS H . . 4.240 4.155 3.809 4.258 0.018 4 0 "[ . 1 . 2]" 2
340 1 18 CYS QB 1 35 HIS HE1 . . 3.110 2.343 1.987 2.609 . 0 0 "[ . 1 . 2]" 2
341 1 20 LYS H 1 20 LYS QG . . 4.010 3.151 2.814 3.370 . 0 0 "[ . 1 . 2]" 2
342 1 20 LYS HA 1 20 LYS QG . . 3.350 2.236 2.106 2.435 . 0 0 "[ . 1 . 2]" 2
343 1 20 LYS QG 1 21 ARG H . . 4.000 3.502 3.215 3.847 . 0 0 "[ . 1 . 2]" 2
344 1 20 LYS QG 1 22 PHE HZ . . 4.620 3.370 2.516 4.286 . 0 0 "[ . 1 . 2]" 2
345 1 20 LYS QG 1 31 HIS HE1 . . 3.590 3.207 2.511 3.614 0.024 19 0 "[ . 1 . 2]" 2
346 1 20 LYS QD 1 22 PHE HZ . . 4.180 3.036 2.155 4.043 . 0 0 "[ . 1 . 2]" 2
347 1 20 LYS QD 1 31 HIS HE1 . . 4.180 3.419 2.241 4.181 0.001 8 0 "[ . 1 . 2]" 2
348 1 20 LYS QE 1 22 PHE HZ . . 4.940 3.981 1.886 4.944 0.004 17 0 "[ . 1 . 2]" 2
349 1 22 PHE HB2 1 27 HIS QB . . 3.750 3.399 2.952 3.751 0.001 12 0 "[ . 1 . 2]" 2
350 1 22 PHE HB2 1 28 LEU QB . . 4.020 2.989 2.544 3.359 . 0 0 "[ . 1 . 2]" 2
351 1 22 PHE HB3 1 27 HIS QB . . 3.470 2.274 1.973 2.615 . 0 0 "[ . 1 . 2]" 2
352 1 22 PHE HB3 1 28 LEU QB . . 4.610 3.931 3.424 4.268 . 0 0 "[ . 1 . 2]" 2
353 1 22 PHE QD 1 27 HIS QB . . 3.340 2.516 1.977 2.907 . 0 0 "[ . 1 . 2]" 2
354 1 22 PHE QD 1 28 LEU QB . . 4.070 2.764 2.122 3.301 . 0 0 "[ . 1 . 2]" 2
355 1 24 GLN H 1 24 GLN QB . . 3.520 2.473 2.302 2.827 . 0 0 "[ . 1 . 2]" 2
356 1 24 GLN H 1 24 GLN QG . . 4.250 3.469 2.752 4.214 . 0 0 "[ . 1 . 2]" 2
357 1 24 GLN H 1 27 HIS QB . . 3.680 3.223 2.822 3.639 . 0 0 "[ . 1 . 2]" 2
358 1 24 GLN QB 1 27 HIS H . . 3.550 2.786 2.259 3.365 . 0 0 "[ . 1 . 2]" 2
359 1 24 GLN QB 1 27 HIS QB . . 4.660 3.052 2.077 3.871 . 0 0 "[ . 1 . 2]" 2
360 1 25 ASN HA 1 28 LEU QB . . 3.620 2.831 2.474 3.106 . 0 0 "[ . 1 . 2]" 2
361 1 27 HIS H 1 27 HIS QB . . 3.350 2.252 2.123 2.478 . 0 0 "[ . 1 . 2]" 2
362 1 27 HIS QB 1 28 LEU H . . 3.450 2.614 2.416 2.818 . 0 0 "[ . 1 . 2]" 2
363 1 28 LEU H 1 28 LEU QB . . 2.950 2.177 2.126 2.194 . 0 0 "[ . 1 . 2]" 2
364 1 28 LEU QB 1 29 HIS H . . 3.230 2.351 2.160 2.514 . 0 0 "[ . 1 . 2]" 2
365 1 28 LEU HG 1 32 GLN QE . . 4.610 2.849 2.050 3.752 . 0 0 "[ . 1 . 2]" 2
366 1 28 LEU MD1 1 32 GLN QE . . 4.150 2.628 1.876 3.294 . 0 0 "[ . 1 . 2]" 2
367 1 28 LEU MD2 1 32 GLN QE . . 4.200 3.063 2.455 3.569 . 0 0 "[ . 1 . 2]" 2
368 1 30 SER HA 1 33 ARG QG . . 4.350 3.214 2.450 4.352 0.002 9 0 "[ . 1 . 2]" 2
369 1 31 HIS HE1 1 34 VAL QG . . 3.440 2.848 2.445 3.444 0.004 19 0 "[ . 1 . 2]" 2
370 1 32 GLN H 1 33 ARG QB . . 5.120 4.713 4.466 5.045 . 0 0 "[ . 1 . 2]" 2
371 1 32 GLN HA 1 35 HIS QB . . 5.170 4.016 3.373 4.625 . 0 0 "[ . 1 . 2]" 2
372 1 33 ARG H 1 33 ARG QB . . 3.030 2.341 2.163 2.590 . 0 0 "[ . 1 . 2]" 2
373 1 33 ARG HA 1 33 ARG QG . . 3.490 2.535 2.176 3.419 . 0 0 "[ . 1 . 2]" 2
374 1 33 ARG QB 1 33 ARG QD . . 3.200 2.178 2.044 2.405 . 0 0 "[ . 1 . 2]" 2
375 1 33 ARG QB 1 34 VAL H . . 3.850 2.987 2.604 3.674 . 0 0 "[ . 1 . 2]" 2
376 1 34 VAL H 1 34 VAL QG . . 3.190 1.999 1.794 2.582 . 0 0 "[ . 1 . 2]" 2
377 1 34 VAL HA 1 34 VAL QG . . 3.080 2.249 2.031 2.384 . 0 0 "[ . 1 . 2]" 2
378 1 34 VAL QG 1 35 HIS H . . 3.780 2.537 1.873 3.548 . 0 0 "[ . 1 . 2]" 2
379 1 34 VAL QG 1 35 HIS HE1 . . 4.820 3.245 2.609 4.278 . 0 0 "[ . 1 . 2]" 2
380 1 35 HIS H 1 35 HIS QB . . 3.260 2.579 2.391 2.717 . 0 0 "[ . 1 . 2]" 2
381 1 35 HIS QB 1 35 HIS HD2 . . 3.360 2.654 2.626 2.747 . 0 0 "[ . 1 . 2]" 2
382 1 35 HIS QB 1 36 THR H . . 4.000 3.521 2.873 3.721 . 0 0 "[ . 1 . 2]" 2
383 1 38 GLU H 1 38 GLU QB . . 3.550 2.428 2.159 2.880 . 0 0 "[ . 1 . 2]" 2
384 1 38 GLU QB 1 39 LYS H . . 4.260 3.435 2.364 4.037 . 0 0 "[ . 1 . 2]" 2
385 1 39 LYS H 1 39 LYS QB . . 3.570 2.759 2.224 3.253 . 0 0 "[ . 1 . 2]" 2
386 1 39 LYS HA 1 40 PRO QD . . 3.130 2.023 1.900 2.302 . 0 0 "[ . 1 . 2]" 2
387 1 39 LYS QB 1 40 PRO QD . . 4.020 2.759 1.970 3.813 . 0 0 "[ . 1 . 2]" 2
388 1 42 GLY QA 1 43 PRO QD . . 3.220 1.999 1.842 2.140 . 0 0 "[ . 1 . 2]" 2
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