NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509022 |
2ysp   |
11369 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ysp
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 14
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.043
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0001
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0004
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.002 0.001 10 0 "[ . 1 . 2]"
1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 HIS 0.000 0.000 19 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 14 0 "[ . 1 . 2]"
2 1 ZN 0.002 0.001 10 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 2.316 2.191 2.387 . 0 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.350 3.252 3.510 . 0 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.254 2.191 2.375 . 0 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.480 3.302 3.511 0.001 10 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.063 1.900 2.100 0.000 19 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.987 1.902 2.099 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.792 3.593 3.952 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.522 3.348 3.719 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.535 3.325 3.720 . 0 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.383 3.320 3.714 . 0 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.676 3.431 3.720 0.000 14 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.118 3.001 3.469 . 0 0 "[ . 1 . 2]" 1
13 1 15 CYS H 1 21 GLY H . 4.000 . 5.098 4.558 5.611 . 0 0 "[ . 1 . 2]" 1
14 1 15 CYS H 1 20 LYS H . 3.000 5.050 3.337 3.001 4.817 . 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 339
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 3.529
_Distance_constraint_stats_list.Viol_max 0.036
_Distance_constraint_stats_list.Viol_rms 0.0007
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0049
_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 0.027 0.011 13 0 "[ . 1 . 2]"
1 12 PRO 0.005 0.004 14 0 "[ . 1 . 2]"
1 13 TYR 0.029 0.012 14 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.011 0.006 20 0 "[ . 1 . 2]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.052 0.036 12 0 "[ . 1 . 2]"
1 18 CYS 0.005 0.003 20 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 0.001 0.001 19 0 "[ . 1 . 2]"
1 21 GLY 0.019 0.011 13 0 "[ . 1 . 2]"
1 22 TYR 0.014 0.011 13 0 "[ . 1 . 2]"
1 23 ASN 0.006 0.003 14 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 0.024 0.012 14 0 "[ . 1 . 2]"
1 26 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LEU 0.018 0.011 13 0 "[ . 1 . 2]"
1 29 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 MET 0.038 0.032 18 0 "[ . 1 . 2]"
1 31 HIS 0.036 0.032 18 0 "[ . 1 . 2]"
1 32 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 VAL 0.008 0.007 19 0 "[ . 1 . 2]"
1 35 HIS 0.007 0.004 13 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ARG 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 13 TYR HA 1 14 LYS H . . 2.800 2.253 2.137 2.581 . 0 0 "[ . 1 . 2]" 2
2 1 25 LYS H 1 25 LYS HB2 . . 3.880 3.257 2.349 3.647 . 0 0 "[ . 1 . 2]" 2
3 1 25 LYS H 1 25 LYS HB3 . . 3.880 2.736 2.303 3.683 . 0 0 "[ . 1 . 2]" 2
4 1 27 ASN HB2 1 28 LEU H . . 4.580 3.040 2.326 3.841 . 0 0 "[ . 1 . 2]" 2
5 1 27 ASN HB3 1 28 LEU H . . 4.580 2.923 2.106 3.803 . 0 0 "[ . 1 . 2]" 2
6 1 28 LEU H 1 28 LEU HB3 . . 3.530 2.490 2.315 2.704 . 0 0 "[ . 1 . 2]" 2
7 1 28 LEU H 1 28 LEU HB2 . . 3.740 2.534 2.359 2.711 . 0 0 "[ . 1 . 2]" 2
8 1 15 CYS HB3 1 20 LYS H . . 3.920 2.176 1.898 3.215 . 0 0 "[ . 1 . 2]" 2
9 1 28 LEU HB3 1 29 ASP H . . 3.760 2.416 2.139 2.786 . 0 0 "[ . 1 . 2]" 2
10 1 17 LYS H 1 17 LYS HB3 . . 3.970 3.629 3.508 3.798 . 0 0 "[ . 1 . 2]" 2
11 1 17 LYS H 1 17 LYS HG3 . . 4.390 3.506 2.470 4.349 . 0 0 "[ . 1 . 2]" 2
12 1 31 HIS H 1 31 HIS HB3 . . 3.410 2.378 2.266 2.560 . 0 0 "[ . 1 . 2]" 2
13 1 31 HIS H 1 31 HIS HB2 . . 3.650 2.755 2.520 3.061 . 0 0 "[ . 1 . 2]" 2
14 1 26 PHE H 1 26 PHE HB3 . . 3.890 2.582 2.202 2.989 . 0 0 "[ . 1 . 2]" 2
15 1 11 LYS HB2 1 22 TYR H . . 4.730 3.734 2.471 4.733 0.003 11 0 "[ . 1 . 2]" 2
16 1 11 LYS HB3 1 22 TYR H . . 4.730 3.461 2.357 4.604 . 0 0 "[ . 1 . 2]" 2
17 1 33 LYS H 1 33 LYS HB3 . . 3.910 3.033 2.219 3.622 . 0 0 "[ . 1 . 2]" 2
18 1 35 HIS H 1 35 HIS HB3 . . 4.130 3.618 3.579 3.658 . 0 0 "[ . 1 . 2]" 2
19 1 31 HIS HB3 1 32 GLN H . . 4.000 2.682 2.290 3.124 . 0 0 "[ . 1 . 2]" 2
20 1 32 GLN H 1 32 GLN HG2 . . 4.280 3.276 2.401 3.945 . 0 0 "[ . 1 . 2]" 2
21 1 32 GLN H 1 32 GLN HG3 . . 4.280 2.616 2.082 3.803 . 0 0 "[ . 1 . 2]" 2
22 1 32 GLN H 1 32 GLN HB2 . . 3.590 2.433 2.239 2.653 . 0 0 "[ . 1 . 2]" 2
23 1 22 TYR HB2 1 24 SER H . . 4.590 4.040 2.833 4.587 . 0 0 "[ . 1 . 2]" 2
24 1 20 LYS HB2 1 21 GLY H . . 4.190 3.895 3.364 4.174 . 0 0 "[ . 1 . 2]" 2
25 1 21 GLY HA2 1 22 TYR H . . 3.330 2.263 2.154 2.464 . 0 0 "[ . 1 . 2]" 2
26 1 35 HIS H 1 36 THR H . . 4.520 3.639 2.697 4.518 . 0 0 "[ . 1 . 2]" 2
27 1 33 LYS H 1 34 VAL H . . 3.950 2.885 2.671 3.126 . 0 0 "[ . 1 . 2]" 2
28 1 32 GLN H 1 33 LYS H . . 3.970 2.946 2.649 3.197 . 0 0 "[ . 1 . 2]" 2
29 1 34 VAL H 1 35 HIS H . . 3.850 2.845 1.920 3.145 . 0 0 "[ . 1 . 2]" 2
30 1 28 LEU H 1 29 ASP H . . 3.740 2.812 2.529 3.046 . 0 0 "[ . 1 . 2]" 2
31 1 31 HIS H 1 32 GLN H . . 3.800 2.742 2.276 3.047 . 0 0 "[ . 1 . 2]" 2
32 1 26 PHE H 1 27 ASN H . . 4.160 2.814 2.455 3.063 . 0 0 "[ . 1 . 2]" 2
33 1 29 ASP H 1 30 MET H . . 3.690 2.959 2.677 3.147 . 0 0 "[ . 1 . 2]" 2
34 1 17 LYS H 1 18 CYS H . . 3.570 2.536 1.917 3.085 . 0 0 "[ . 1 . 2]" 2
35 1 16 GLU H 1 17 LYS H . . 4.260 2.496 1.929 3.154 . 0 0 "[ . 1 . 2]" 2
36 1 33 LYS H 1 33 LYS HG2 . . 4.310 2.920 1.902 3.713 . 0 0 "[ . 1 . 2]" 2
37 1 30 MET H 1 31 HIS H . . 3.780 2.719 2.559 2.883 . 0 0 "[ . 1 . 2]" 2
38 1 27 ASN HA 1 30 MET H . . 4.140 3.835 3.497 4.061 . 0 0 "[ . 1 . 2]" 2
39 1 30 MET H 1 30 MET HG2 . . 4.210 3.125 2.017 3.952 . 0 0 "[ . 1 . 2]" 2
40 1 29 ASP H 1 29 ASP HB2 . . 4.060 2.469 2.187 2.832 . 0 0 "[ . 1 . 2]" 2
41 1 26 PHE H 1 26 PHE HB2 . . 3.890 2.525 2.209 2.985 . 0 0 "[ . 1 . 2]" 2
42 1 15 CYS HB3 1 19 GLY H . . 4.110 2.506 1.900 2.974 . 0 0 "[ . 1 . 2]" 2
43 1 18 CYS H 1 19 GLY H . . 3.320 2.122 1.979 2.259 . 0 0 "[ . 1 . 2]" 2
44 1 13 TYR H 1 13 TYR HB2 . . 3.520 2.622 2.368 2.815 . 0 0 "[ . 1 . 2]" 2
45 1 15 CYS HB2 1 20 LYS H . . 4.580 3.503 2.690 4.497 . 0 0 "[ . 1 . 2]" 2
46 1 13 TYR HB3 1 14 LYS H . . 4.670 3.337 2.148 4.051 . 0 0 "[ . 1 . 2]" 2
47 1 15 CYS HB2 1 19 GLY H . . 4.970 4.223 3.623 4.653 . 0 0 "[ . 1 . 2]" 2
48 1 29 ASP H 1 31 HIS HB3 . . 5.500 4.951 4.716 5.358 . 0 0 "[ . 1 . 2]" 2
49 1 28 LEU HG 1 29 ASP H . . 4.720 3.590 3.122 3.990 . 0 0 "[ . 1 . 2]" 2
50 1 32 GLN HB2 1 33 LYS H . . 4.600 2.554 2.261 3.010 . 0 0 "[ . 1 . 2]" 2
51 1 18 CYS H 1 19 GLY HA2 . . 4.890 4.225 4.082 4.475 . 0 0 "[ . 1 . 2]" 2
52 1 18 CYS H 1 19 GLY HA3 . . 4.890 4.687 4.540 4.842 . 0 0 "[ . 1 . 2]" 2
53 1 22 TYR QD 1 28 LEU HB2 . . 4.450 3.371 2.018 3.870 . 0 0 "[ . 1 . 2]" 2
54 1 28 LEU HB2 1 29 ASP H . . 4.430 3.794 3.631 4.033 . 0 0 "[ . 1 . 2]" 2
55 1 29 ASP HB2 1 30 MET H . . 4.400 3.391 2.185 4.068 . 0 0 "[ . 1 . 2]" 2
56 1 29 ASP H 1 29 ASP HB3 . . 4.060 2.877 2.289 3.590 . 0 0 "[ . 1 . 2]" 2
57 1 29 ASP HB3 1 30 MET H . . 4.400 2.612 1.994 3.499 . 0 0 "[ . 1 . 2]" 2
58 1 14 LYS H 1 14 LYS HB2 . . 4.120 3.243 2.463 4.054 . 0 0 "[ . 1 . 2]" 2
59 1 14 LYS H 1 14 LYS HB3 . . 4.120 3.240 2.558 3.892 . 0 0 "[ . 1 . 2]" 2
60 1 24 SER HB2 1 27 ASN H . . 4.520 3.520 2.862 4.513 . 0 0 "[ . 1 . 2]" 2
61 1 24 SER HB3 1 27 ASN H . . 4.520 3.079 2.153 4.489 . 0 0 "[ . 1 . 2]" 2
62 1 20 LYS HB3 1 21 GLY H . . 4.190 2.912 1.989 3.910 . 0 0 "[ . 1 . 2]" 2
63 1 20 LYS HB3 1 22 TYR QE . . 4.400 2.723 2.086 3.856 . 0 0 "[ . 1 . 2]" 2
64 1 18 CYS HB2 1 35 HIS HE1 . . 3.790 3.580 3.254 3.791 0.001 11 0 "[ . 1 . 2]" 2
65 1 33 LYS H 1 33 LYS HB2 . . 3.910 2.980 2.310 3.633 . 0 0 "[ . 1 . 2]" 2
66 1 17 LYS H 1 17 LYS HB2 . . 3.970 2.452 2.207 2.676 . 0 0 "[ . 1 . 2]" 2
67 1 30 MET H 1 30 MET HG3 . . 4.210 3.331 2.417 3.964 . 0 0 "[ . 1 . 2]" 2
68 1 34 VAL H 1 34 VAL HB . . 3.830 2.642 2.553 2.693 . 0 0 "[ . 1 . 2]" 2
69 1 15 CYS H 1 15 CYS HB3 . . 3.320 2.694 2.501 2.880 . 0 0 "[ . 1 . 2]" 2
70 1 15 CYS HB3 1 18 CYS H . . 3.610 3.301 2.996 3.547 . 0 0 "[ . 1 . 2]" 2
71 1 15 CYS HB3 1 31 HIS HD2 . . 4.440 4.112 3.693 4.438 . 0 0 "[ . 1 . 2]" 2
72 1 15 CYS H 1 15 CYS HB2 . . 3.370 2.579 2.234 3.143 . 0 0 "[ . 1 . 2]" 2
73 1 15 CYS HB2 1 18 CYS H . . 4.750 4.672 4.457 4.753 0.003 20 0 "[ . 1 . 2]" 2
74 1 26 PHE HA 1 29 ASP H . . 4.560 3.658 3.255 4.291 . 0 0 "[ . 1 . 2]" 2
75 1 26 PHE HA 1 26 PHE QD . . 3.940 2.772 2.401 3.123 . 0 0 "[ . 1 . 2]" 2
76 1 35 HIS H 1 35 HIS HB2 . . 4.130 2.657 2.524 2.754 . 0 0 "[ . 1 . 2]" 2
77 1 22 TYR QE 1 31 HIS HB3 . . 4.700 3.710 2.709 4.146 . 0 0 "[ . 1 . 2]" 2
78 1 31 HIS HD2 1 32 GLN HA . . 4.180 3.750 3.115 4.165 . 0 0 "[ . 1 . 2]" 2
79 1 32 GLN HA 1 35 HIS HD2 . . 3.500 2.518 2.000 3.103 . 0 0 "[ . 1 . 2]" 2
80 1 20 LYS HA 1 21 GLY H . . 2.900 2.379 2.238 2.621 . 0 0 "[ . 1 . 2]" 2
81 1 25 LYS HA 1 28 LEU H . . 4.450 3.634 3.313 3.958 . 0 0 "[ . 1 . 2]" 2
82 1 28 LEU HA 1 31 HIS H . . 3.750 3.511 3.239 3.748 . 0 0 "[ . 1 . 2]" 2
83 1 29 ASP HA 1 32 GLN H . . 4.400 3.730 3.108 4.225 . 0 0 "[ . 1 . 2]" 2
84 1 17 LYS H 1 17 LYS HG2 . . 4.390 3.225 1.900 4.390 . 0 0 "[ . 1 . 2]" 2
85 1 33 LYS H 1 33 LYS HG3 . . 4.310 2.985 1.995 4.054 . 0 0 "[ . 1 . 2]" 2
86 1 15 CYS H 1 28 LEU MD1 . . 4.230 3.476 2.802 4.031 . 0 0 "[ . 1 . 2]" 2
87 1 34 VAL H 1 34 VAL MG2 . . 3.790 2.009 1.876 2.942 . 0 0 "[ . 1 . 2]" 2
88 1 34 VAL MG2 1 35 HIS H . . 4.890 3.810 3.727 3.975 . 0 0 "[ . 1 . 2]" 2
89 1 34 VAL H 1 34 VAL MG1 . . 3.790 3.774 3.760 3.797 0.007 19 0 "[ . 1 . 2]" 2
90 1 34 VAL MG1 1 35 HIS H . . 4.890 3.384 2.904 3.694 . 0 0 "[ . 1 . 2]" 2
91 1 26 PHE QE 1 30 MET ME . . 4.460 3.306 2.194 4.253 . 0 0 "[ . 1 . 2]" 2
92 1 26 PHE HZ 1 30 MET ME . . 4.920 3.643 2.329 4.795 . 0 0 "[ . 1 . 2]" 2
93 1 14 LYS HA 1 28 LEU MD1 . . 4.460 3.808 3.349 4.408 . 0 0 "[ . 1 . 2]" 2
94 1 28 LEU MD1 1 31 HIS HB3 . . 4.130 3.343 2.622 3.668 . 0 0 "[ . 1 . 2]" 2
95 1 15 CYS HB2 1 28 LEU MD1 . . 3.230 2.587 2.100 2.724 . 0 0 "[ . 1 . 2]" 2
96 1 22 TYR HB2 1 28 LEU HB2 . . 4.230 2.738 2.300 3.142 . 0 0 "[ . 1 . 2]" 2
97 1 25 LYS HA 1 28 LEU HB2 . . 4.720 3.818 3.406 4.145 . 0 0 "[ . 1 . 2]" 2
98 1 22 TYR HB3 1 28 LEU HB2 . . 4.230 3.459 2.923 4.188 . 0 0 "[ . 1 . 2]" 2
99 1 17 LYS HD2 1 35 HIS HB2 . . 5.500 3.659 2.271 5.265 . 0 0 "[ . 1 . 2]" 2
100 1 17 LYS HA 1 17 LYS HG3 . . 3.890 3.295 2.242 3.845 . 0 0 "[ . 1 . 2]" 2
101 1 33 LYS HA 1 36 THR MG . . 4.440 3.777 2.034 4.438 . 0 0 "[ . 1 . 2]" 2
102 1 11 LYS HB2 1 12 PRO HD2 . . 5.500 3.708 2.297 4.836 . 0 0 "[ . 1 . 2]" 2
103 1 11 LYS HB3 1 12 PRO HD2 . . 5.500 3.601 2.284 4.283 . 0 0 "[ . 1 . 2]" 2
104 1 33 LYS HA 1 33 LYS HD2 . . 5.500 4.464 2.409 5.464 . 0 0 "[ . 1 . 2]" 2
105 1 33 LYS HA 1 33 LYS HD3 . . 5.500 4.441 2.517 5.460 . 0 0 "[ . 1 . 2]" 2
106 1 13 TYR HB3 1 28 LEU HB3 . . 4.300 3.880 3.405 4.247 . 0 0 "[ . 1 . 2]" 2
107 1 13 TYR HB2 1 28 LEU HB3 . . 5.320 4.566 4.073 5.034 . 0 0 "[ . 1 . 2]" 2
108 1 30 MET HA 1 30 MET HG2 . . 4.230 2.822 2.246 4.232 0.002 10 0 "[ . 1 . 2]" 2
109 1 13 TYR HB2 1 14 LYS HA . . 5.460 4.696 4.198 5.118 . 0 0 "[ . 1 . 2]" 2
110 1 13 TYR HB2 1 23 ASN HA . . 5.500 4.447 3.221 5.438 . 0 0 "[ . 1 . 2]" 2
111 1 39 ARG HA 1 40 PRO HD2 . . 3.620 2.213 1.918 2.502 . 0 0 "[ . 1 . 2]" 2
112 1 39 ARG HA 1 40 PRO HD3 . . 3.620 2.377 2.252 3.203 . 0 0 "[ . 1 . 2]" 2
113 1 12 PRO HD2 1 23 ASN HA . . 4.250 2.425 2.027 2.818 . 0 0 "[ . 1 . 2]" 2
114 1 11 LYS HA 1 12 PRO HD2 . . 3.300 2.117 1.919 2.266 . 0 0 "[ . 1 . 2]" 2
115 1 14 LYS HA 1 15 CYS H . . 3.020 2.231 2.143 2.465 . 0 0 "[ . 1 . 2]" 2
116 1 13 TYR H 1 13 TYR QD . . 4.100 3.154 2.353 3.702 . 0 0 "[ . 1 . 2]" 2
117 1 22 TYR H 1 22 TYR QD . . 3.850 3.344 2.694 3.840 . 0 0 "[ . 1 . 2]" 2
118 1 22 TYR QE 1 31 HIS HD2 . . 4.440 2.891 2.015 4.141 . 0 0 "[ . 1 . 2]" 2
119 1 18 CYS HB3 1 35 HIS HE1 . . 3.790 2.133 1.999 2.434 . 0 0 "[ . 1 . 2]" 2
120 1 34 VAL MG2 1 35 HIS HE1 . . 5.470 5.355 5.147 5.470 . 0 0 "[ . 1 . 2]" 2
121 1 34 VAL MG1 1 35 HIS HE1 . . 5.470 3.904 3.530 4.274 . 0 0 "[ . 1 . 2]" 2
122 1 31 HIS HE1 1 34 VAL MG1 . . 4.300 3.614 2.976 4.059 . 0 0 "[ . 1 . 2]" 2
123 1 31 HIS HE1 1 34 VAL MG2 . . 4.300 3.825 3.233 4.268 . 0 0 "[ . 1 . 2]" 2
124 1 13 TYR QD 1 23 ASN HA . . 4.430 3.590 2.302 4.369 . 0 0 "[ . 1 . 2]" 2
125 1 13 TYR HA 1 13 TYR QD . . 3.590 2.492 2.087 2.951 . 0 0 "[ . 1 . 2]" 2
126 1 13 TYR QD 1 25 LYS HA . . 4.470 3.204 2.609 3.721 . 0 0 "[ . 1 . 2]" 2
127 1 13 TYR QD 1 28 LEU MD2 . . 3.850 2.930 1.964 3.753 . 0 0 "[ . 1 . 2]" 2
128 1 21 GLY HA2 1 22 TYR QD . . 4.110 3.611 2.818 4.110 0.000 18 0 "[ . 1 . 2]" 2
129 1 22 TYR HA 1 22 TYR QD . . 3.820 2.801 2.151 3.163 . 0 0 "[ . 1 . 2]" 2
130 1 22 TYR QD 1 28 LEU HA . . 4.060 3.451 2.006 3.993 . 0 0 "[ . 1 . 2]" 2
131 1 22 TYR QD 1 28 LEU MD1 . . 3.410 2.320 1.856 2.966 . 0 0 "[ . 1 . 2]" 2
132 1 32 GLN HG2 1 35 HIS HD2 . . 5.500 4.171 3.788 4.725 . 0 0 "[ . 1 . 2]" 2
133 1 32 GLN HG3 1 35 HIS HD2 . . 5.500 5.221 4.397 5.498 . 0 0 "[ . 1 . 2]" 2
134 1 32 GLN HB3 1 35 HIS HD2 . . 4.960 4.386 3.585 4.959 . 0 0 "[ . 1 . 2]" 2
135 1 17 LYS HD2 1 35 HIS HD2 . . 5.500 3.862 2.137 5.174 . 0 0 "[ . 1 . 2]" 2
136 1 17 LYS HD3 1 35 HIS HD2 . . 5.500 4.330 2.018 5.501 0.001 20 0 "[ . 1 . 2]" 2
137 1 31 HIS HB3 1 31 HIS HD2 . . 3.860 2.713 2.692 2.770 . 0 0 "[ . 1 . 2]" 2
138 1 15 CYS HB2 1 31 HIS HD2 . . 3.260 2.960 2.653 3.259 . 0 0 "[ . 1 . 2]" 2
139 1 28 LEU MD1 1 31 HIS HD2 . . 3.580 2.707 2.097 3.352 . 0 0 "[ . 1 . 2]" 2
140 1 13 TYR QE 1 24 SER HA . . 3.840 3.081 2.000 3.830 . 0 0 "[ . 1 . 2]" 2
141 1 15 CYS HB2 1 22 TYR QE . . 4.150 3.030 2.060 4.017 . 0 0 "[ . 1 . 2]" 2
142 1 22 TYR QE 1 31 HIS HB2 . . 4.460 3.486 2.940 3.998 . 0 0 "[ . 1 . 2]" 2
143 1 20 LYS HB2 1 22 TYR QE . . 4.400 3.283 2.341 4.112 . 0 0 "[ . 1 . 2]" 2
144 1 22 TYR QE 1 28 LEU MD1 . . 4.170 3.112 2.019 3.858 . 0 0 "[ . 1 . 2]" 2
145 1 11 LYS HB2 1 21 GLY HA2 . . 5.500 4.191 3.142 4.757 . 0 0 "[ . 1 . 2]" 2
146 1 11 LYS HB3 1 21 GLY HA2 . . 5.500 4.008 2.913 4.908 . 0 0 "[ . 1 . 2]" 2
147 1 11 LYS HA 1 23 ASN HA . . 4.290 3.918 2.855 4.293 0.003 14 0 "[ . 1 . 2]" 2
148 1 28 LEU HB3 1 28 LEU MD2 . . 3.390 2.178 2.026 2.285 . 0 0 "[ . 1 . 2]" 2
149 1 13 TYR HB3 1 28 LEU HB2 . . 3.960 3.218 2.595 3.934 . 0 0 "[ . 1 . 2]" 2
150 1 13 TYR HB3 1 28 LEU MD2 . . 3.410 2.065 1.854 2.305 . 0 0 "[ . 1 . 2]" 2
151 1 13 TYR HB2 1 28 LEU HB2 . . 4.150 3.528 3.069 3.960 . 0 0 "[ . 1 . 2]" 2
152 1 13 TYR HB2 1 28 LEU MD2 . . 4.040 3.344 2.798 3.852 . 0 0 "[ . 1 . 2]" 2
153 1 13 TYR HB2 1 28 LEU MD1 . . 4.560 3.711 3.103 4.445 . 0 0 "[ . 1 . 2]" 2
154 1 28 LEU HG 1 32 GLN HG2 . . 4.880 3.536 2.488 4.427 . 0 0 "[ . 1 . 2]" 2
155 1 28 LEU HG 1 32 GLN HG3 . . 4.880 2.811 2.117 3.365 . 0 0 "[ . 1 . 2]" 2
156 1 28 LEU MD1 1 32 GLN HG2 . . 4.740 3.664 3.059 4.364 . 0 0 "[ . 1 . 2]" 2
157 1 28 LEU MD1 1 32 GLN HG3 . . 4.740 3.566 2.941 4.287 . 0 0 "[ . 1 . 2]" 2
158 1 28 LEU MD1 1 31 HIS HB2 . . 4.790 4.559 3.936 4.790 0.000 18 0 "[ . 1 . 2]" 2
159 1 11 LYS HB2 1 21 GLY HA3 . . 4.220 3.788 2.928 4.208 . 0 0 "[ . 1 . 2]" 2
160 1 11 LYS HB3 1 21 GLY HA3 . . 4.220 3.523 2.556 4.220 0.000 17 0 "[ . 1 . 2]" 2
161 1 15 CYS HB3 1 28 LEU MD1 . . 4.080 3.972 3.636 4.086 0.006 20 0 "[ . 1 . 2]" 2
162 1 17 LYS HD3 1 35 HIS HB2 . . 5.500 4.128 2.181 5.174 . 0 0 "[ . 1 . 2]" 2
163 1 17 LYS HD2 1 35 HIS HB3 . . 5.500 3.740 2.048 5.469 . 0 0 "[ . 1 . 2]" 2
164 1 17 LYS HD3 1 35 HIS HB3 . . 5.500 4.139 2.694 5.500 . 0 0 "[ . 1 . 2]" 2
165 1 25 LYS HA 1 28 LEU HB3 . . 3.490 3.010 2.276 3.369 . 0 0 "[ . 1 . 2]" 2
166 1 25 LYS HA 1 28 LEU MD2 . . 4.280 3.480 2.959 3.757 . 0 0 "[ . 1 . 2]" 2
167 1 28 LEU HA 1 31 HIS HB2 . . 3.940 3.573 3.224 3.849 . 0 0 "[ . 1 . 2]" 2
168 1 28 LEU HA 1 28 LEU HG . . 4.160 3.014 2.865 3.138 . 0 0 "[ . 1 . 2]" 2
169 1 28 LEU HA 1 28 LEU MD1 . . 3.210 2.278 1.978 2.535 . 0 0 "[ . 1 . 2]" 2
170 1 15 CYS HA 1 28 LEU MD1 . . 3.270 2.831 2.271 3.256 . 0 0 "[ . 1 . 2]" 2
171 1 32 GLN HA 1 32 GLN HG2 . . 4.210 2.506 2.275 2.837 . 0 0 "[ . 1 . 2]" 2
172 1 32 GLN HA 1 32 GLN HG3 . . 4.210 3.107 2.652 3.707 . 0 0 "[ . 1 . 2]" 2
173 1 20 LYS HA 1 20 LYS HG2 . . 3.860 2.988 2.185 3.793 . 0 0 "[ . 1 . 2]" 2
174 1 20 LYS HA 1 20 LYS HG3 . . 3.860 3.140 2.262 3.787 . 0 0 "[ . 1 . 2]" 2
175 1 17 LYS HA 1 17 LYS HG2 . . 3.890 2.791 2.268 3.623 . 0 0 "[ . 1 . 2]" 2
176 1 29 ASP HA 1 32 GLN HG2 . . 5.160 4.392 3.171 5.122 . 0 0 "[ . 1 . 2]" 2
177 1 29 ASP HA 1 32 GLN HG3 . . 5.160 3.148 2.585 3.796 . 0 0 "[ . 1 . 2]" 2
178 1 28 LEU HG 1 29 ASP HA . . 4.310 3.639 3.280 4.009 . 0 0 "[ . 1 . 2]" 2
179 1 34 VAL HA 1 34 VAL MG2 . . 3.730 2.414 2.309 2.462 . 0 0 "[ . 1 . 2]" 2
180 1 34 VAL HA 1 34 VAL MG1 . . 3.730 2.396 2.268 2.484 . 0 0 "[ . 1 . 2]" 2
181 1 31 HIS HA 1 34 VAL MG2 . . 4.800 2.201 1.897 2.512 . 0 0 "[ . 1 . 2]" 2
182 1 31 HIS HB3 1 32 GLN HA . . 5.090 4.428 4.171 4.570 . 0 0 "[ . 1 . 2]" 2
183 1 28 LEU HA 1 31 HIS HB3 . . 3.470 2.404 2.226 2.701 . 0 0 "[ . 1 . 2]" 2
184 1 11 LYS HA 1 12 PRO HD3 . . 3.300 2.454 2.256 2.829 . 0 0 "[ . 1 . 2]" 2
185 1 36 THR HA 1 36 THR MG . . 3.370 2.705 2.054 3.205 . 0 0 "[ . 1 . 2]" 2
186 1 30 MET HA 1 30 MET ME . . 4.650 3.955 3.079 4.577 . 0 0 "[ . 1 . 2]" 2
187 1 29 ASP HA 1 32 GLN HB2 . . 3.890 3.219 2.425 3.755 . 0 0 "[ . 1 . 2]" 2
188 1 13 TYR QD 1 28 LEU HB2 . . 4.160 4.045 3.880 4.151 . 0 0 "[ . 1 . 2]" 2
189 1 12 PRO HD3 1 23 ASN HA . . 4.250 3.751 3.143 4.250 . 0 0 "[ . 1 . 2]" 2
190 1 11 LYS HB2 1 12 PRO HD3 . . 5.500 4.557 3.687 5.115 . 0 0 "[ . 1 . 2]" 2
191 1 11 LYS HB3 1 12 PRO HD3 . . 5.500 4.573 3.680 4.996 . 0 0 "[ . 1 . 2]" 2
192 1 11 LYS HE2 1 21 GLY HA3 . . 5.500 3.860 2.006 4.997 . 0 0 "[ . 1 . 2]" 2
193 1 11 LYS HE3 1 21 GLY HA3 . . 5.500 3.750 2.064 5.393 . 0 0 "[ . 1 . 2]" 2
194 1 13 TYR HA 1 28 LEU MD2 . . 4.620 3.606 3.080 4.126 . 0 0 "[ . 1 . 2]" 2
195 1 13 TYR QE 1 25 LYS HA . . 5.000 3.202 2.532 3.824 . 0 0 "[ . 1 . 2]" 2
196 1 13 TYR HB3 1 14 LYS HA . . 5.110 4.644 4.229 5.100 . 0 0 "[ . 1 . 2]" 2
197 1 14 LYS HA 1 15 CYS HB2 . . 4.540 4.360 4.199 4.515 . 0 0 "[ . 1 . 2]" 2
198 1 17 LYS HA 1 17 LYS HD2 . . 4.640 3.659 2.050 4.620 . 0 0 "[ . 1 . 2]" 2
199 1 17 LYS HA 1 17 LYS HD3 . . 4.640 3.317 2.017 4.676 0.036 12 0 "[ . 1 . 2]" 2
200 1 17 LYS HB2 1 35 HIS HE1 . . 4.380 4.090 3.440 4.384 0.004 13 0 "[ . 1 . 2]" 2
201 1 17 LYS HB3 1 35 HIS HE1 . . 4.380 4.056 3.383 4.369 . 0 0 "[ . 1 . 2]" 2
202 1 20 LYS HA 1 20 LYS HD2 . . 5.340 3.215 2.062 4.737 . 0 0 "[ . 1 . 2]" 2
203 1 20 LYS HA 1 20 LYS HD3 . . 5.340 3.104 2.048 4.475 . 0 0 "[ . 1 . 2]" 2
204 1 15 CYS H 1 21 GLY HA2 . . 4.760 3.593 2.527 4.016 . 0 0 "[ . 1 . 2]" 2
205 1 22 TYR HB2 1 28 LEU HB3 . . 5.150 4.385 3.737 4.800 . 0 0 "[ . 1 . 2]" 2
206 1 22 TYR HB3 1 24 SER H . . 4.590 3.012 2.369 3.623 . 0 0 "[ . 1 . 2]" 2
207 1 22 TYR HB3 1 28 LEU HB3 . . 5.150 4.866 4.317 5.161 0.011 13 0 "[ . 1 . 2]" 2
208 1 25 LYS HA 1 29 ASP H . . 4.750 4.162 3.158 4.655 . 0 0 "[ . 1 . 2]" 2
209 1 13 TYR HB2 1 25 LYS HA . . 4.800 4.480 3.773 4.802 0.002 18 0 "[ . 1 . 2]" 2
210 1 26 PHE QD 1 27 ASN HA . . 4.790 3.470 2.717 4.071 . 0 0 "[ . 1 . 2]" 2
211 1 22 TYR QE 1 28 LEU HA . . 4.910 3.857 2.612 4.247 . 0 0 "[ . 1 . 2]" 2
212 1 22 TYR QD 1 28 LEU HB3 . . 5.240 4.863 3.568 5.237 . 0 0 "[ . 1 . 2]" 2
213 1 30 MET HA 1 33 LYS H . . 5.290 3.773 3.539 4.144 . 0 0 "[ . 1 . 2]" 2
214 1 30 MET HA 1 30 MET HG3 . . 4.230 3.334 2.411 3.794 . 0 0 "[ . 1 . 2]" 2
215 1 30 MET HA 1 33 LYS HE2 . . 5.500 4.207 2.218 5.478 . 0 0 "[ . 1 . 2]" 2
216 1 30 MET HA 1 33 LYS HE3 . . 5.500 4.221 2.031 5.332 . 0 0 "[ . 1 . 2]" 2
217 1 31 HIS HA 1 34 VAL MG1 . . 4.800 4.612 4.374 4.799 . 0 0 "[ . 1 . 2]" 2
218 1 30 MET HB2 1 31 HIS HA . . 5.500 4.564 4.145 5.025 . 0 0 "[ . 1 . 2]" 2
219 1 30 MET HB3 1 31 HIS HA . . 5.500 4.306 3.894 5.532 0.032 18 0 "[ . 1 . 2]" 2
220 1 31 HIS HA 1 33 LYS H . . 4.990 4.333 3.816 4.682 . 0 0 "[ . 1 . 2]" 2
221 1 31 HIS HA 1 34 VAL H . . 4.730 3.575 3.229 4.671 . 0 0 "[ . 1 . 2]" 2
222 1 22 TYR QD 1 31 HIS HB3 . . 5.340 4.562 3.922 5.033 . 0 0 "[ . 1 . 2]" 2
223 1 31 HIS HB3 1 33 LYS H . . 5.500 5.268 4.883 5.481 . 0 0 "[ . 1 . 2]" 2
224 1 31 HIS HB2 1 32 GLN H . . 4.660 3.996 3.732 4.248 . 0 0 "[ . 1 . 2]" 2
225 1 31 HIS HD2 1 32 GLN H . . 4.900 3.807 3.299 4.203 . 0 0 "[ . 1 . 2]" 2
226 1 31 HIS HB2 1 31 HIS HE1 . . 5.030 4.848 4.779 4.916 . 0 0 "[ . 1 . 2]" 2
227 1 32 GLN HA 1 34 VAL H . . 4.620 4.028 3.433 4.332 . 0 0 "[ . 1 . 2]" 2
228 1 32 GLN HB2 1 33 LYS HA . . 5.440 4.421 4.177 4.731 . 0 0 "[ . 1 . 2]" 2
229 1 32 GLN HB3 1 33 LYS HA . . 5.500 4.189 3.969 4.361 . 0 0 "[ . 1 . 2]" 2
230 1 33 LYS H 1 33 LYS HD2 . . 5.500 4.618 3.583 5.194 . 0 0 "[ . 1 . 2]" 2
231 1 33 LYS H 1 33 LYS HD3 . . 5.500 4.445 3.308 5.145 . 0 0 "[ . 1 . 2]" 2
232 1 34 VAL HB 1 35 HIS H . . 4.930 2.543 2.202 2.877 . 0 0 "[ . 1 . 2]" 2
233 1 18 CYS HA 1 35 HIS HE1 . . 5.070 4.393 3.936 4.707 . 0 0 "[ . 1 . 2]" 2
234 1 11 LYS HA 1 11 LYS QG . . 3.510 2.848 2.166 3.451 . 0 0 "[ . 1 . 2]" 2
235 1 11 LYS QB 1 12 PRO QD . . 3.840 2.964 2.238 3.703 . 0 0 "[ . 1 . 2]" 2
236 1 11 LYS QB 1 21 GLY HA2 . . 4.680 3.481 2.863 4.084 . 0 0 "[ . 1 . 2]" 2
237 1 11 LYS QB 1 21 GLY HA3 . . 3.600 3.137 2.486 3.611 0.011 13 0 "[ . 1 . 2]" 2
238 1 11 LYS QB 1 22 TYR H . . 4.050 2.931 2.233 3.757 . 0 0 "[ . 1 . 2]" 2
239 1 11 LYS QG 1 21 GLY HA2 . . 4.560 3.809 2.562 4.489 . 0 0 "[ . 1 . 2]" 2
240 1 11 LYS QG 1 21 GLY HA3 . . 4.330 3.143 1.992 4.252 . 0 0 "[ . 1 . 2]" 2
241 1 11 LYS QE 1 21 GLY HA3 . . 4.800 3.223 1.982 4.605 . 0 0 "[ . 1 . 2]" 2
242 1 12 PRO QB 1 13 TYR H . . 4.050 3.175 2.800 3.685 . 0 0 "[ . 1 . 2]" 2
243 1 12 PRO QG 1 13 TYR H . . 3.690 2.365 1.891 3.194 . 0 0 "[ . 1 . 2]" 2
244 1 12 PRO QG 1 13 TYR HB2 . . 5.110 3.759 3.350 4.188 . 0 0 "[ . 1 . 2]" 2
245 1 12 PRO QG 1 13 TYR QD . . 3.710 2.737 2.004 3.271 . 0 0 "[ . 1 . 2]" 2
246 1 12 PRO QG 1 23 ASN HA . . 4.230 2.903 2.116 3.557 . 0 0 "[ . 1 . 2]" 2
247 1 12 PRO QD 1 13 TYR H . . 4.090 2.674 2.605 2.895 . 0 0 "[ . 1 . 2]" 2
248 1 12 PRO QD 1 13 TYR QD . . 4.500 4.065 2.969 4.504 0.004 14 0 "[ . 1 . 2]" 2
249 1 12 PRO QD 1 23 ASN HA . . 3.400 2.394 2.010 2.775 . 0 0 "[ . 1 . 2]" 2
250 1 13 TYR HB2 1 22 TYR QB . . 4.560 2.737 2.093 3.408 . 0 0 "[ . 1 . 2]" 2
251 1 13 TYR HB3 1 22 TYR QB . . 4.340 3.570 2.610 4.340 . 0 0 "[ . 1 . 2]" 2
252 1 13 TYR QE 1 25 LYS QB . . 4.510 2.709 1.983 4.244 . 0 0 "[ . 1 . 2]" 2
253 1 13 TYR QE 1 25 LYS QG . . 4.960 3.547 2.144 4.399 . 0 0 "[ . 1 . 2]" 2
254 1 13 TYR QE 1 25 LYS QD . . 4.690 4.066 2.958 4.702 0.012 14 0 "[ . 1 . 2]" 2
255 1 14 LYS H 1 14 LYS QG . . 4.310 3.041 1.918 4.298 . 0 0 "[ . 1 . 2]" 2
256 1 14 LYS QB 1 15 CYS H . . 4.180 3.204 2.283 3.792 . 0 0 "[ . 1 . 2]" 2
257 1 15 CYS HB2 1 20 LYS QB . . 4.550 3.500 2.729 4.191 . 0 0 "[ . 1 . 2]" 2
258 1 15 CYS HB3 1 20 LYS QB . . 4.160 3.211 2.756 3.582 . 0 0 "[ . 1 . 2]" 2
259 1 17 LYS H 1 17 LYS QG . . 3.840 2.796 1.885 3.693 . 0 0 "[ . 1 . 2]" 2
260 1 17 LYS HA 1 17 LYS QG . . 3.330 2.507 2.218 2.824 . 0 0 "[ . 1 . 2]" 2
261 1 17 LYS HA 1 17 LYS QD . . 4.050 2.923 1.996 4.060 0.010 12 0 "[ . 1 . 2]" 2
262 1 17 LYS QB 1 18 CYS H . . 3.580 2.489 2.177 2.693 . 0 0 "[ . 1 . 2]" 2
263 1 17 LYS QB 1 35 HIS QB . . 4.440 3.126 2.714 3.596 . 0 0 "[ . 1 . 2]" 2
264 1 17 LYS QB 1 35 HIS HD2 . . 4.260 2.826 2.227 3.220 . 0 0 "[ . 1 . 2]" 2
265 1 17 LYS QG 1 35 HIS QB . . 4.710 3.153 2.024 4.277 . 0 0 "[ . 1 . 2]" 2
266 1 17 LYS QD 1 35 HIS QB . . 4.270 2.849 2.003 3.862 . 0 0 "[ . 1 . 2]" 2
267 1 17 LYS QD 1 35 HIS HD2 . . 4.750 3.458 1.890 4.617 . 0 0 "[ . 1 . 2]" 2
268 1 18 CYS H 1 19 GLY QA . . 4.240 3.933 3.806 4.128 . 0 0 "[ . 1 . 2]" 2
269 1 18 CYS QB 1 35 HIS HE1 . . 3.150 2.117 1.982 2.406 . 0 0 "[ . 1 . 2]" 2
270 1 20 LYS H 1 20 LYS QB . . 3.300 2.405 2.162 2.762 . 0 0 "[ . 1 . 2]" 2
271 1 20 LYS H 1 20 LYS QG . . 5.120 3.622 2.680 4.182 . 0 0 "[ . 1 . 2]" 2
272 1 20 LYS HA 1 20 LYS QG . . 3.360 2.480 2.163 2.767 . 0 0 "[ . 1 . 2]" 2
273 1 20 LYS HA 1 20 LYS QD . . 4.570 2.592 2.011 4.092 . 0 0 "[ . 1 . 2]" 2
274 1 20 LYS QB 1 21 GLY H . . 3.540 2.802 1.977 3.541 0.001 19 0 "[ . 1 . 2]" 2
275 1 20 LYS QB 1 22 TYR QD . . 4.450 3.759 3.387 4.242 . 0 0 "[ . 1 . 2]" 2
276 1 20 LYS QB 1 22 TYR QE . . 3.710 2.447 2.072 3.330 . 0 0 "[ . 1 . 2]" 2
277 1 20 LYS QG 1 21 GLY H . . 4.360 3.139 1.895 4.201 . 0 0 "[ . 1 . 2]" 2
278 1 22 TYR H 1 22 TYR QB . . 3.540 2.732 2.547 2.900 . 0 0 "[ . 1 . 2]" 2
279 1 22 TYR QB 1 24 SER H . . 3.760 2.913 2.342 3.494 . 0 0 "[ . 1 . 2]" 2
280 1 22 TYR QB 1 27 ASN QB . . 3.990 2.765 1.925 3.721 . 0 0 "[ . 1 . 2]" 2
281 1 22 TYR QB 1 28 LEU H . . 4.360 3.386 3.003 4.013 . 0 0 "[ . 1 . 2]" 2
282 1 22 TYR QB 1 28 LEU HA . . 4.390 3.707 3.320 4.197 . 0 0 "[ . 1 . 2]" 2
283 1 22 TYR QB 1 28 LEU HB2 . . 3.580 2.621 2.267 2.900 . 0 0 "[ . 1 . 2]" 2
284 1 22 TYR QB 1 28 LEU HB3 . . 4.380 4.067 3.579 4.364 . 0 0 "[ . 1 . 2]" 2
285 1 22 TYR QB 1 28 LEU MD1 . . 4.350 3.005 2.431 3.841 . 0 0 "[ . 1 . 2]" 2
286 1 22 TYR QB 1 28 LEU MD2 . . 5.340 3.953 3.521 4.544 . 0 0 "[ . 1 . 2]" 2
287 1 22 TYR QD 1 27 ASN QB . . 4.060 2.776 1.968 4.016 . 0 0 "[ . 1 . 2]" 2
288 1 24 SER H 1 27 ASN QB . . 3.950 3.658 3.214 3.887 . 0 0 "[ . 1 . 2]" 2
289 1 24 SER QB 1 25 LYS H . . 3.890 3.094 2.126 3.692 . 0 0 "[ . 1 . 2]" 2
290 1 24 SER QB 1 26 PHE QB . . 4.220 3.424 2.648 4.027 . 0 0 "[ . 1 . 2]" 2
291 1 24 SER QB 1 27 ASN QB . . 4.240 2.694 1.844 3.672 . 0 0 "[ . 1 . 2]" 2
292 1 25 LYS H 1 25 LYS QG . . 4.960 2.601 1.933 4.033 . 0 0 "[ . 1 . 2]" 2
293 1 25 LYS HA 1 25 LYS QG . . 3.530 3.065 2.253 3.440 . 0 0 "[ . 1 . 2]" 2
294 1 25 LYS HA 1 25 LYS QD . . 4.450 3.902 2.937 4.381 . 0 0 "[ . 1 . 2]" 2
295 1 25 LYS QB 1 25 LYS QD . . 3.270 2.165 2.051 2.319 . 0 0 "[ . 1 . 2]" 2
296 1 25 LYS QB 1 26 PHE H . . 4.200 3.086 2.186 3.652 . 0 0 "[ . 1 . 2]" 2
297 1 26 PHE HA 1 29 ASP QB . . 3.320 2.747 2.414 3.296 . 0 0 "[ . 1 . 2]" 2
298 1 26 PHE QB 1 27 ASN H . . 3.590 2.450 2.215 2.784 . 0 0 "[ . 1 . 2]" 2
299 1 26 PHE QE 1 30 MET QG . . 5.340 3.254 2.124 4.389 . 0 0 "[ . 1 . 2]" 2
300 1 26 PHE HZ 1 30 MET QG . . 4.590 3.952 2.790 4.512 . 0 0 "[ . 1 . 2]" 2
301 1 27 ASN H 1 27 ASN QB . . 3.590 2.296 2.140 2.586 . 0 0 "[ . 1 . 2]" 2
302 1 27 ASN HA 1 30 MET QB . . 3.420 3.174 2.628 3.419 . 0 0 "[ . 1 . 2]" 2
303 1 27 ASN HA 1 30 MET QG . . 4.570 3.923 2.273 4.558 . 0 0 "[ . 1 . 2]" 2
304 1 27 ASN QB 1 28 LEU H . . 3.740 2.420 2.085 2.656 . 0 0 "[ . 1 . 2]" 2
305 1 28 LEU HB3 1 29 ASP QB . . 5.340 4.188 3.940 4.797 . 0 0 "[ . 1 . 2]" 2
306 1 28 LEU HG 1 32 GLN QG . . 4.070 2.608 2.098 3.148 . 0 0 "[ . 1 . 2]" 2
307 1 28 LEU MD1 1 32 GLN QG . . 3.870 3.141 2.738 3.548 . 0 0 "[ . 1 . 2]" 2
308 1 28 LEU MD1 1 32 GLN QE . . 3.980 3.323 2.211 3.952 . 0 0 "[ . 1 . 2]" 2
309 1 29 ASP H 1 29 ASP QB . . 3.350 2.258 2.133 2.583 . 0 0 "[ . 1 . 2]" 2
310 1 29 ASP HA 1 32 GLN QG . . 4.450 3.060 2.564 3.678 . 0 0 "[ . 1 . 2]" 2
311 1 29 ASP QB 1 30 MET H . . 3.740 2.371 1.983 2.727 . 0 0 "[ . 1 . 2]" 2
312 1 30 MET H 1 30 MET QB . . 3.590 2.272 2.172 2.524 . 0 0 "[ . 1 . 2]" 2
313 1 30 MET H 1 30 MET QG . . 3.620 2.679 2.005 3.521 . 0 0 "[ . 1 . 2]" 2
314 1 30 MET HA 1 30 MET QG . . 3.690 2.567 2.199 3.425 . 0 0 "[ . 1 . 2]" 2
315 1 30 MET HA 1 33 LYS QG . . 3.870 3.254 2.324 3.868 . 0 0 "[ . 1 . 2]" 2
316 1 30 MET HA 1 33 LYS QE . . 4.830 3.597 2.006 4.799 . 0 0 "[ . 1 . 2]" 2
317 1 30 MET QB 1 30 MET QG . . 2.340 2.033 1.990 2.084 . 0 0 "[ . 1 . 2]" 2
318 1 30 MET QB 1 31 HIS H . . 3.950 2.663 2.247 3.529 . 0 0 "[ . 1 . 2]" 2
319 1 31 HIS HA 1 34 VAL QG . . 4.210 2.196 1.895 2.503 . 0 0 "[ . 1 . 2]" 2
320 1 31 HIS HD2 1 32 GLN QG . . 4.030 3.662 3.184 3.992 . 0 0 "[ . 1 . 2]" 2
321 1 31 HIS HE1 1 34 VAL QG . . 3.710 3.299 2.749 3.656 . 0 0 "[ . 1 . 2]" 2
322 1 32 GLN H 1 32 GLN QG . . 3.530 2.356 2.064 2.708 . 0 0 "[ . 1 . 2]" 2
323 1 32 GLN HA 1 32 GLN QG . . 3.440 2.388 2.219 2.746 . 0 0 "[ . 1 . 2]" 2
324 1 32 GLN HA 1 35 HIS QB . . 5.280 4.196 3.665 5.248 . 0 0 "[ . 1 . 2]" 2
325 1 33 LYS H 1 33 LYS QB . . 3.280 2.397 2.197 2.702 . 0 0 "[ . 1 . 2]" 2
326 1 33 LYS H 1 33 LYS QG . . 3.590 2.378 1.892 2.807 . 0 0 "[ . 1 . 2]" 2
327 1 33 LYS HA 1 33 LYS QG . . 3.510 2.831 2.175 3.440 . 0 0 "[ . 1 . 2]" 2
328 1 34 VAL H 1 34 VAL QG . . 3.240 1.996 1.871 2.846 . 0 0 "[ . 1 . 2]" 2
329 1 34 VAL HA 1 34 VAL QG . . 3.130 2.141 2.090 2.180 . 0 0 "[ . 1 . 2]" 2
330 1 34 VAL QG 1 35 HIS H . . 4.200 3.161 2.809 3.381 . 0 0 "[ . 1 . 2]" 2
331 1 34 VAL QG 1 35 HIS HD2 . . 5.400 4.629 4.138 5.181 . 0 0 "[ . 1 . 2]" 2
332 1 34 VAL QG 1 35 HIS HE1 . . 4.720 3.810 3.474 4.127 . 0 0 "[ . 1 . 2]" 2
333 1 35 HIS H 1 35 HIS QB . . 3.500 2.593 2.479 2.673 . 0 0 "[ . 1 . 2]" 2
334 1 35 HIS QB 1 35 HIS HD2 . . 3.370 2.645 2.624 2.701 . 0 0 "[ . 1 . 2]" 2
335 1 35 HIS QB 1 36 THR HA . . 4.910 4.161 3.710 4.335 . 0 0 "[ . 1 . 2]" 2
336 1 39 ARG HA 1 40 PRO QD . . 3.160 2.010 1.867 2.264 . 0 0 "[ . 1 . 2]" 2
337 1 39 ARG QB 1 40 PRO QD . . 4.260 2.863 2.022 3.795 . 0 0 "[ . 1 . 2]" 2
338 1 39 ARG QG 1 40 PRO QD . . 5.180 2.928 1.813 4.190 . 0 0 "[ . 1 . 2]" 2
339 1 42 GLY QA 1 43 PRO QD . . 3.170 1.989 1.908 2.169 . 0 0 "[ . 1 . 2]" 2
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