NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508131 |
2eoi   |
11165 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2eoi
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 5
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 0.176
_Distance_constraint_stats_list.Viol_max 0.003
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0010
_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 13 CYS 0.006 0.003 17 0 "[ . 1 . 2]"
1 16 CYS 0.003 0.002 14 0 "[ . 1 . 2]"
2 1 ZN 0.009 0.003 17 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 CYS SG 2 1 ZN ZN . 2.190 2.390 2.359 2.226 2.391 0.001 17 0 "[ . 1 . 2]" 1
2 1 13 CYS CB 2 1 ZN ZN . 3.250 3.510 3.281 3.247 3.337 0.003 17 0 "[ . 1 . 2]" 1
3 1 16 CYS SG 2 1 ZN ZN . 2.190 2.390 2.326 2.189 2.392 0.002 14 0 "[ . 1 . 2]" 1
4 1 16 CYS CB 2 1 ZN ZN . 3.250 3.510 3.342 3.250 3.508 0.000 12 0 "[ . 1 . 2]" 1
5 1 13 CYS SG 1 16 CYS SG . 3.560 3.960 3.711 3.560 3.889 . 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 568
_Distance_constraint_stats_list.Viol_count 131
_Distance_constraint_stats_list.Viol_total 9.675
_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 0.0037
_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 8 GLU 0.018 0.017 18 0 "[ . 1 . 2]"
1 9 LYS 0.073 0.022 10 0 "[ . 1 . 2]"
1 10 LEU 0.076 0.027 13 0 "[ . 1 . 2]"
1 11 HIS 0.026 0.008 18 0 "[ . 1 . 2]"
1 12 GLU 0.023 0.008 18 0 "[ . 1 . 2]"
1 13 CYS 0.050 0.021 20 0 "[ . 1 . 2]"
1 14 SER 0.008 0.004 15 0 "[ . 1 . 2]"
1 15 GLU 0.021 0.009 15 0 "[ . 1 . 2]"
1 16 CYS 0.010 0.004 15 0 "[ . 1 . 2]"
1 17 ARG 0.024 0.009 15 0 "[ . 1 . 2]"
1 18 LYS 0.069 0.021 20 0 "[ . 1 . 2]"
1 19 THR 0.064 0.016 18 0 "[ . 1 . 2]"
1 20 PHE 0.049 0.016 18 0 "[ . 1 . 2]"
1 21 SER 0.001 0.001 6 0 "[ . 1 . 2]"
1 22 PHE 0.008 0.004 19 0 "[ . 1 . 2]"
1 23 HIS 0.001 0.001 16 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 15 0 "[ . 1 . 2]"
1 25 GLN 0.020 0.005 18 0 "[ . 1 . 2]"
1 26 LEU 0.024 0.006 15 0 "[ . 1 . 2]"
1 27 VAL 0.011 0.003 18 0 "[ . 1 . 2]"
1 28 ILE 0.022 0.005 18 0 "[ . 1 . 2]"
1 29 HIS 0.067 0.010 18 0 "[ . 1 . 2]"
1 30 GLN 0.008 0.004 18 0 "[ . 1 . 2]"
1 31 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ILE 0.062 0.010 18 0 "[ . 1 . 2]"
1 33 HIS 0.031 0.010 17 0 "[ . 1 . 2]"
1 34 THR 0.042 0.036 17 0 "[ . 1 . 2]"
1 35 GLY 0.036 0.036 17 0 "[ . 1 . 2]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 GLY 0.034 0.022 19 0 "[ . 1 . 2]"
1 41 PRO 0.034 0.022 19 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 11 HIS H 1 11 HIS HD2 . . 4.320 3.201 2.535 3.839 . 0 0 "[ . 1 . 2]" 2
2 1 10 LEU HA 1 11 HIS H . . 3.360 2.274 2.156 2.464 . 0 0 "[ . 1 . 2]" 2
3 1 11 HIS H 1 11 HIS HB3 . . 3.870 3.539 3.496 3.604 . 0 0 "[ . 1 . 2]" 2
4 1 10 LEU HB3 1 11 HIS H . . 4.240 2.996 2.309 4.236 . 0 0 "[ . 1 . 2]" 2
5 1 11 HIS H 1 11 HIS HB2 . . 4.030 2.278 2.197 2.433 . 0 0 "[ . 1 . 2]" 2
6 1 10 LEU HB2 1 11 HIS H . . 4.240 3.728 2.825 4.240 . 0 0 "[ . 1 . 2]" 2
7 1 26 LEU MD1 1 30 GLN HE22 . . 4.790 3.704 3.269 4.505 . 0 0 "[ . 1 . 2]" 2
8 1 26 LEU MD2 1 30 GLN HE22 . . 5.070 3.516 2.674 4.468 . 0 0 "[ . 1 . 2]" 2
9 1 31 ARG HA 1 34 THR H . . 4.370 3.191 3.022 3.477 . 0 0 "[ . 1 . 2]" 2
10 1 33 HIS HB3 1 34 THR H . . 4.310 3.393 2.927 4.009 . 0 0 "[ . 1 . 2]" 2
11 1 33 HIS HB2 1 34 THR H . . 4.040 2.380 2.131 3.294 . 0 0 "[ . 1 . 2]" 2
12 1 33 HIS H 1 34 THR H . . 3.350 2.618 2.490 2.883 . 0 0 "[ . 1 . 2]" 2
13 1 34 THR H 1 34 THR HB . . 4.010 3.459 2.649 3.809 . 0 0 "[ . 1 . 2]" 2
14 1 32 ILE HA 1 34 THR H . . 5.500 4.925 3.699 5.329 . 0 0 "[ . 1 . 2]" 2
15 1 34 THR H 1 34 THR MG . . 3.680 2.283 1.878 2.988 . 0 0 "[ . 1 . 2]" 2
16 1 25 GLN HA 1 29 HIS H . . 4.780 4.411 4.259 4.537 . 0 0 "[ . 1 . 2]" 2
17 1 29 HIS H 1 29 HIS HB3 . . 3.120 2.303 2.253 2.365 . 0 0 "[ . 1 . 2]" 2
18 1 29 HIS H 1 29 HIS HB2 . . 3.290 2.793 2.713 2.875 . 0 0 "[ . 1 . 2]" 2
19 1 28 ILE HB 1 29 HIS H . . 3.420 2.681 2.577 2.767 . 0 0 "[ . 1 . 2]" 2
20 1 18 LYS HG3 1 19 THR H . . 4.530 3.481 2.989 4.541 0.011 20 0 "[ . 1 . 2]" 2
21 1 18 LYS HB2 1 19 THR H . . 4.460 4.276 4.178 4.360 . 0 0 "[ . 1 . 2]" 2
22 1 34 THR H 1 35 GLY H . . 4.350 3.662 1.898 4.386 0.036 17 0 "[ . 1 . 2]" 2
23 1 40 GLY H 1 41 PRO HA . . 5.230 4.847 4.212 5.252 0.022 19 0 "[ . 1 . 2]" 2
24 1 13 CYS H 1 18 LYS H . . 4.650 2.429 2.086 2.597 . 0 0 "[ . 1 . 2]" 2
25 1 13 CYS H 1 20 PHE QD . . 5.130 3.738 3.262 4.071 . 0 0 "[ . 1 . 2]" 2
26 1 13 CYS H 1 19 THR HA . . 4.350 3.876 3.719 4.071 . 0 0 "[ . 1 . 2]" 2
27 1 12 GLU QG 1 13 CYS H . . 3.780 3.112 2.878 3.297 . 0 0 "[ . 1 . 2]" 2
28 1 24 SER H 1 25 GLN H . . 4.750 3.042 2.862 3.154 . 0 0 "[ . 1 . 2]" 2
29 1 23 HIS HA 1 25 GLN H . . 4.810 4.265 4.086 4.568 . 0 0 "[ . 1 . 2]" 2
30 1 25 GLN H 1 25 GLN HG3 . . 3.790 3.473 2.524 3.792 0.002 10 0 "[ . 1 . 2]" 2
31 1 25 GLN H 1 25 GLN HB3 . . 3.970 3.522 3.489 3.570 . 0 0 "[ . 1 . 2]" 2
32 1 25 GLN H 1 26 LEU HB2 . . 5.500 5.364 5.271 5.492 . 0 0 "[ . 1 . 2]" 2
33 1 14 SER H 1 26 LEU MD1 . . 5.500 3.853 3.463 4.073 . 0 0 "[ . 1 . 2]" 2
34 1 28 ILE H 1 30 GLN H . . 4.670 4.471 4.359 4.607 . 0 0 "[ . 1 . 2]" 2
35 1 28 ILE H 1 29 HIS H . . 3.310 2.641 2.537 2.709 . 0 0 "[ . 1 . 2]" 2
36 1 28 ILE H 1 29 HIS HA . . 5.450 5.252 5.170 5.306 . 0 0 "[ . 1 . 2]" 2
37 1 25 GLN HA 1 28 ILE H . . 3.750 3.538 3.494 3.588 . 0 0 "[ . 1 . 2]" 2
38 1 28 ILE H 1 29 HIS HB3 . . 5.070 4.650 4.519 4.775 . 0 0 "[ . 1 . 2]" 2
39 1 28 ILE H 1 29 HIS HB2 . . 5.340 5.298 5.234 5.344 0.004 19 0 "[ . 1 . 2]" 2
40 1 27 VAL HB 1 28 ILE H . . 3.560 2.509 2.398 2.601 . 0 0 "[ . 1 . 2]" 2
41 1 28 ILE H 1 28 ILE HG13 . . 2.840 2.024 1.933 2.094 . 0 0 "[ . 1 . 2]" 2
42 1 28 ILE H 1 28 ILE HG12 . . 3.540 3.473 3.411 3.540 . 0 0 "[ . 1 . 2]" 2
43 1 27 VAL MG2 1 28 ILE H . . 3.810 3.668 3.570 3.713 . 0 0 "[ . 1 . 2]" 2
44 1 27 VAL MG1 1 28 ILE H . . 4.380 3.603 3.449 3.723 . 0 0 "[ . 1 . 2]" 2
45 1 23 HIS HD2 1 27 VAL H . . 3.530 2.651 2.236 3.289 . 0 0 "[ . 1 . 2]" 2
46 1 25 GLN H 1 27 VAL H . . 4.840 4.697 4.510 4.828 . 0 0 "[ . 1 . 2]" 2
47 1 24 SER HA 1 27 VAL H . . 4.350 4.247 4.166 4.350 0.000 15 0 "[ . 1 . 2]" 2
48 1 26 LEU HB3 1 27 VAL H . . 3.530 2.275 2.212 2.360 . 0 0 "[ . 1 . 2]" 2
49 1 27 VAL H 1 27 VAL HB . . 3.390 2.808 2.736 2.876 . 0 0 "[ . 1 . 2]" 2
50 1 26 LEU HG 1 27 VAL H . . 4.660 2.645 2.481 2.780 . 0 0 "[ . 1 . 2]" 2
51 1 26 LEU HB2 1 27 VAL H . . 4.080 3.721 3.667 3.790 . 0 0 "[ . 1 . 2]" 2
52 1 27 VAL H 1 27 VAL MG2 . . 4.000 1.943 1.861 2.018 . 0 0 "[ . 1 . 2]" 2
53 1 27 VAL H 1 28 ILE HG13 . . 4.770 4.556 4.472 4.645 . 0 0 "[ . 1 . 2]" 2
54 1 30 GLN HG2 1 31 ARG H . . 5.210 5.108 5.017 5.201 . 0 0 "[ . 1 . 2]" 2
55 1 30 GLN HB2 1 31 ARG H . . 4.220 2.955 2.822 3.160 . 0 0 "[ . 1 . 2]" 2
56 1 31 ARG H 1 31 ARG HG3 . . 3.100 2.108 2.047 2.197 . 0 0 "[ . 1 . 2]" 2
57 1 33 HIS H 1 33 HIS HD2 . . 4.080 3.403 3.209 3.519 . 0 0 "[ . 1 . 2]" 2
58 1 33 HIS H 1 34 THR HA . . 5.380 5.194 5.000 5.386 0.006 19 0 "[ . 1 . 2]" 2
59 1 33 HIS H 1 33 HIS HB3 . . 3.620 3.603 3.571 3.622 0.002 12 0 "[ . 1 . 2]" 2
60 1 33 HIS H 1 33 HIS HB2 . . 3.260 2.444 2.328 2.522 . 0 0 "[ . 1 . 2]" 2
61 1 32 ILE HG12 1 33 HIS H . . 4.260 2.361 2.066 2.508 . 0 0 "[ . 1 . 2]" 2
62 1 32 ILE HG13 1 33 HIS H . . 4.260 2.547 2.389 2.760 . 0 0 "[ . 1 . 2]" 2
63 1 31 ARG H 1 32 ILE MG . . 4.400 3.846 3.700 3.942 . 0 0 "[ . 1 . 2]" 2
64 1 20 PHE H 1 20 PHE QE . . 5.030 4.925 4.735 5.022 . 0 0 "[ . 1 . 2]" 2
65 1 19 THR HA 1 20 PHE H . . 3.280 2.300 2.216 2.352 . 0 0 "[ . 1 . 2]" 2
66 1 19 THR HB 1 20 PHE H . . 3.650 2.667 2.519 2.921 . 0 0 "[ . 1 . 2]" 2
67 1 11 HIS HB3 1 20 PHE H . . 5.280 5.027 4.856 5.281 0.001 20 0 "[ . 1 . 2]" 2
68 1 11 HIS HB2 1 20 PHE H . . 4.970 4.481 4.219 4.932 . 0 0 "[ . 1 . 2]" 2
69 1 20 PHE H 1 20 PHE HB2 . . 3.800 2.753 2.658 2.808 . 0 0 "[ . 1 . 2]" 2
70 1 13 CYS H 1 17 ARG H . . 4.450 4.044 3.871 4.217 . 0 0 "[ . 1 . 2]" 2
71 1 15 GLU H 1 17 ARG H . . 3.960 3.140 2.991 3.263 . 0 0 "[ . 1 . 2]" 2
72 1 16 CYS H 1 17 ARG H . . 2.750 2.076 1.964 2.140 . 0 0 "[ . 1 . 2]" 2
73 1 17 ARG H 1 17 ARG HA . . 2.650 2.275 2.273 2.276 . 0 0 "[ . 1 . 2]" 2
74 1 13 CYS HB3 1 17 ARG H . . 3.440 2.002 1.899 2.223 . 0 0 "[ . 1 . 2]" 2
75 1 17 ARG H 1 17 ARG HD2 . . 4.350 3.944 3.366 4.289 . 0 0 "[ . 1 . 2]" 2
76 1 13 CYS HB2 1 17 ARG H . . 3.980 3.734 3.595 3.982 0.002 20 0 "[ . 1 . 2]" 2
77 1 17 ARG H 1 17 ARG HG2 . . 3.890 2.838 2.716 2.956 . 0 0 "[ . 1 . 2]" 2
78 1 17 ARG H 1 17 ARG HG3 . . 4.510 4.374 4.279 4.447 . 0 0 "[ . 1 . 2]" 2
79 1 17 ARG H 1 26 LEU MD1 . . 5.500 5.428 5.225 5.506 0.006 15 0 "[ . 1 . 2]" 2
80 1 30 GLN H 1 32 ILE H . . 5.030 4.879 4.637 4.935 . 0 0 "[ . 1 . 2]" 2
81 1 31 ARG H 1 32 ILE H . . 3.230 2.882 2.681 2.966 . 0 0 "[ . 1 . 2]" 2
82 1 32 ILE H 1 33 HIS H . . 3.490 2.955 2.711 3.024 . 0 0 "[ . 1 . 2]" 2
83 1 29 HIS HA 1 32 ILE H . . 4.130 3.510 3.436 3.572 . 0 0 "[ . 1 . 2]" 2
84 1 31 ARG QD 1 32 ILE H . . 4.870 4.358 4.259 4.523 . 0 0 "[ . 1 . 2]" 2
85 1 31 ARG HB2 1 32 ILE H . . 4.030 2.276 2.212 2.565 . 0 0 "[ . 1 . 2]" 2
86 1 32 ILE H 1 32 ILE HB . . 3.710 3.586 3.571 3.597 . 0 0 "[ . 1 . 2]" 2
87 1 32 ILE H 1 32 ILE HG12 . . 4.180 2.761 2.623 2.846 . 0 0 "[ . 1 . 2]" 2
88 1 11 HIS HA 1 12 GLU H . . 3.390 2.232 2.141 2.453 . 0 0 "[ . 1 . 2]" 2
89 1 11 HIS HB2 1 12 GLU H . . 4.710 4.236 3.734 4.582 . 0 0 "[ . 1 . 2]" 2
90 1 12 GLU H 1 12 GLU HB2 . . 4.030 3.835 3.577 3.999 . 0 0 "[ . 1 . 2]" 2
91 1 12 GLU H 1 12 GLU HB3 . . 4.030 2.924 2.344 3.242 . 0 0 "[ . 1 . 2]" 2
92 1 12 GLU H 1 26 LEU MD2 . . 4.500 3.111 2.408 4.013 . 0 0 "[ . 1 . 2]" 2
93 1 13 CYS H 1 16 CYS H . . 5.500 5.320 5.179 5.438 . 0 0 "[ . 1 . 2]" 2
94 1 15 GLU H 1 16 CYS H . . 3.090 2.350 2.208 2.442 . 0 0 "[ . 1 . 2]" 2
95 1 16 CYS H 1 33 HIS HD2 . . 5.060 4.479 4.283 4.795 . 0 0 "[ . 1 . 2]" 2
96 1 16 CYS H 1 17 ARG HA . . 4.390 4.318 4.173 4.390 . 0 0 "[ . 1 . 2]" 2
97 1 13 CYS HB3 1 16 CYS H . . 3.460 2.595 2.430 2.665 . 0 0 "[ . 1 . 2]" 2
98 1 16 CYS H 1 16 CYS HB3 . . 3.480 2.913 2.755 3.081 . 0 0 "[ . 1 . 2]" 2
99 1 16 CYS H 1 17 ARG HG2 . . 4.860 4.267 4.152 4.393 . 0 0 "[ . 1 . 2]" 2
100 1 15 GLU HB2 1 16 CYS H . . 3.210 2.589 2.469 2.749 . 0 0 "[ . 1 . 2]" 2
101 1 22 PHE H 1 22 PHE QD . . 4.040 3.091 2.207 3.554 . 0 0 "[ . 1 . 2]" 2
102 1 22 PHE H 1 25 GLN H . . 4.410 4.155 3.912 4.406 . 0 0 "[ . 1 . 2]" 2
103 1 20 PHE HB3 1 22 PHE H . . 3.470 2.982 2.878 3.151 . 0 0 "[ . 1 . 2]" 2
104 1 22 PHE H 1 22 PHE HB2 . . 3.100 2.805 2.701 2.900 . 0 0 "[ . 1 . 2]" 2
105 1 22 PHE H 1 25 GLN HB3 . . 4.870 4.632 4.337 4.855 . 0 0 "[ . 1 . 2]" 2
106 1 20 PHE QD 1 22 PHE H . . 4.730 4.690 4.522 4.734 0.004 19 0 "[ . 1 . 2]" 2
107 1 29 HIS H 1 30 GLN H . . 3.470 2.776 2.629 2.860 . 0 0 "[ . 1 . 2]" 2
108 1 30 GLN H 1 31 ARG H . . 3.280 2.907 2.787 2.971 . 0 0 "[ . 1 . 2]" 2
109 1 29 HIS HD2 1 30 GLN H . . 3.930 2.871 2.684 3.292 . 0 0 "[ . 1 . 2]" 2
110 1 30 GLN H 1 33 HIS HD2 . . 4.720 4.564 4.469 4.698 . 0 0 "[ . 1 . 2]" 2
111 1 29 HIS HB3 1 30 GLN H . . 3.360 2.448 2.328 2.532 . 0 0 "[ . 1 . 2]" 2
112 1 30 GLN H 1 30 GLN HG2 . . 3.430 3.274 3.142 3.430 0.000 14 0 "[ . 1 . 2]" 2
113 1 30 GLN H 1 30 GLN HB2 . . 3.160 2.595 2.475 2.686 . 0 0 "[ . 1 . 2]" 2
114 1 30 GLN H 1 31 ARG HG3 . . 4.490 4.390 4.199 4.483 . 0 0 "[ . 1 . 2]" 2
115 1 28 ILE HB 1 30 GLN H . . 5.390 5.333 5.267 5.394 0.004 18 0 "[ . 1 . 2]" 2
116 1 26 LEU MD1 1 30 GLN H . . 4.080 3.105 2.933 3.276 . 0 0 "[ . 1 . 2]" 2
117 1 9 LYS H 1 10 LEU H . . 4.940 3.764 2.645 4.644 . 0 0 "[ . 1 . 2]" 2
118 1 9 LYS H 1 9 LYS QB . . 3.820 2.594 2.255 3.276 . 0 0 "[ . 1 . 2]" 2
119 1 9 LYS H 1 9 LYS QG . . 4.450 3.242 2.056 4.400 . 0 0 "[ . 1 . 2]" 2
120 1 26 LEU H 1 27 VAL H . . 3.530 3.230 3.137 3.313 . 0 0 "[ . 1 . 2]" 2
121 1 25 GLN H 1 26 LEU H . . 3.060 2.834 2.715 2.946 . 0 0 "[ . 1 . 2]" 2
122 1 20 PHE HB3 1 26 LEU H . . 4.410 3.188 2.967 3.374 . 0 0 "[ . 1 . 2]" 2
123 1 23 HIS HA 1 26 LEU H . . 4.270 3.364 3.197 3.552 . 0 0 "[ . 1 . 2]" 2
124 1 11 HIS HB2 1 26 LEU H . . 5.500 5.342 4.945 5.501 0.001 15 0 "[ . 1 . 2]" 2
125 1 20 PHE HB2 1 26 LEU H . . 4.140 3.201 3.058 3.355 . 0 0 "[ . 1 . 2]" 2
126 1 25 GLN HB2 1 26 LEU H . . 4.740 2.481 2.316 2.640 . 0 0 "[ . 1 . 2]" 2
127 1 26 LEU H 1 26 LEU HB3 . . 3.490 2.415 2.375 2.483 . 0 0 "[ . 1 . 2]" 2
128 1 26 LEU H 1 26 LEU HB2 . . 3.560 2.669 2.601 2.693 . 0 0 "[ . 1 . 2]" 2
129 1 14 SER H 1 15 GLU H . . 4.530 1.971 1.898 2.037 . 0 0 "[ . 1 . 2]" 2
130 1 15 GLU H 1 33 HIS HD2 . . 5.370 4.350 4.067 4.694 . 0 0 "[ . 1 . 2]" 2
131 1 13 CYS HA 1 15 GLU H . . 4.570 4.183 4.004 4.311 . 0 0 "[ . 1 . 2]" 2
132 1 13 CYS HB3 1 15 GLU H . . 4.890 3.268 2.999 3.488 . 0 0 "[ . 1 . 2]" 2
133 1 13 CYS HB2 1 15 GLU H . . 4.850 4.492 4.276 4.698 . 0 0 "[ . 1 . 2]" 2
134 1 15 GLU H 1 15 GLU HG3 . . 4.210 3.804 2.914 4.210 . 0 0 "[ . 1 . 2]" 2
135 1 15 GLU H 1 15 GLU HB2 . . 3.170 2.312 2.215 2.427 . 0 0 "[ . 1 . 2]" 2
136 1 10 LEU H 1 11 HIS H . . 4.660 4.488 4.251 4.642 . 0 0 "[ . 1 . 2]" 2
137 1 9 LYS QB 1 10 LEU H . . 4.000 3.619 2.674 4.022 0.022 10 0 "[ . 1 . 2]" 2
138 1 10 LEU H 1 10 LEU HG . . 3.860 2.965 2.067 3.802 . 0 0 "[ . 1 . 2]" 2
139 1 9 LYS QG 1 10 LEU H . . 4.450 3.814 2.275 4.450 0.000 19 0 "[ . 1 . 2]" 2
140 1 10 LEU H 1 10 LEU MD1 . . 4.550 3.428 1.975 4.362 . 0 0 "[ . 1 . 2]" 2
141 1 20 PHE H 1 20 PHE QD . . 3.630 2.766 2.521 2.894 . 0 0 "[ . 1 . 2]" 2
142 1 27 VAL HA 1 30 GLN H . . 3.980 3.760 3.551 3.867 . 0 0 "[ . 1 . 2]" 2
143 1 17 ARG H 1 18 LYS H . . 4.150 2.711 2.651 2.855 . 0 0 "[ . 1 . 2]" 2
144 1 26 LEU MD1 1 27 VAL H . . 4.390 3.833 3.758 3.877 . 0 0 "[ . 1 . 2]" 2
145 1 26 LEU MD2 1 27 VAL H . . 4.670 3.623 3.471 3.782 . 0 0 "[ . 1 . 2]" 2
146 1 21 SER HB2 1 22 PHE H . . 3.850 3.101 2.508 3.824 . 0 0 "[ . 1 . 2]" 2
147 1 21 SER HB3 1 22 PHE H . . 3.850 3.349 2.473 3.848 . 0 0 "[ . 1 . 2]" 2
148 1 22 PHE HB2 1 25 GLN H . . 3.260 3.037 2.667 3.243 . 0 0 "[ . 1 . 2]" 2
149 1 25 GLN H 1 25 GLN HG2 . . 3.790 3.171 2.875 3.717 . 0 0 "[ . 1 . 2]" 2
150 1 26 LEU H 1 26 LEU MD1 . . 4.430 4.137 4.061 4.185 . 0 0 "[ . 1 . 2]" 2
151 1 26 LEU H 1 26 LEU MD2 . . 4.800 4.237 4.191 4.281 . 0 0 "[ . 1 . 2]" 2
152 1 26 LEU HB3 1 28 ILE H . . 5.100 4.845 4.752 4.949 . 0 0 "[ . 1 . 2]" 2
153 1 31 ARG H 1 31 ARG HG2 . . 3.580 3.348 3.126 3.542 . 0 0 "[ . 1 . 2]" 2
154 1 31 ARG H 1 31 ARG QD . . 4.200 3.672 3.570 3.838 . 0 0 "[ . 1 . 2]" 2
155 1 37 ASN HB2 1 38 PRO QD . . 4.800 3.699 2.073 4.398 . 0 0 "[ . 1 . 2]" 2
156 1 37 ASN HB3 1 38 PRO QD . . 4.800 3.239 2.012 4.396 . 0 0 "[ . 1 . 2]" 2
157 1 30 GLN HA 1 32 ILE H . . 4.710 4.625 4.244 4.695 . 0 0 "[ . 1 . 2]" 2
158 1 30 GLN HA 1 30 GLN HE21 . . 5.130 4.906 4.617 5.125 . 0 0 "[ . 1 . 2]" 2
159 1 30 GLN HA 1 33 HIS H . . 4.430 3.721 3.450 3.815 . 0 0 "[ . 1 . 2]" 2
160 1 30 GLN HA 1 33 HIS HB2 . . 4.690 3.597 3.141 3.819 . 0 0 "[ . 1 . 2]" 2
161 1 30 GLN HA 1 30 GLN HG2 . . 3.370 2.513 2.330 2.685 . 0 0 "[ . 1 . 2]" 2
162 1 26 LEU MD1 1 30 GLN HA . . 4.730 4.165 3.968 4.270 . 0 0 "[ . 1 . 2]" 2
163 1 28 ILE MG 1 29 HIS H . . 3.890 3.559 3.505 3.629 . 0 0 "[ . 1 . 2]" 2
164 1 28 ILE H 1 28 ILE HB . . 3.170 2.572 2.549 2.616 . 0 0 "[ . 1 . 2]" 2
165 1 28 ILE H 1 28 ILE MG . . 3.970 3.766 3.764 3.770 . 0 0 "[ . 1 . 2]" 2
166 1 29 HIS HA 1 29 HIS HD2 . . 4.560 4.428 4.330 4.563 0.003 17 0 "[ . 1 . 2]" 2
167 1 29 HIS HA 1 29 HIS HB2 . . 2.970 2.349 2.328 2.377 . 0 0 "[ . 1 . 2]" 2
168 1 28 ILE MG 1 29 HIS HB2 . . 4.830 4.718 4.600 4.811 . 0 0 "[ . 1 . 2]" 2
169 1 28 ILE MG 1 31 ARG HB2 . . 4.300 3.725 3.461 3.859 . 0 0 "[ . 1 . 2]" 2
170 1 28 ILE MG 1 29 HIS HA . . 3.800 3.553 3.485 3.721 . 0 0 "[ . 1 . 2]" 2
171 1 29 HIS HA 1 32 ILE MD . . 4.120 3.797 3.574 3.951 . 0 0 "[ . 1 . 2]" 2
172 1 28 ILE MG 1 30 GLN H . . 5.370 5.313 5.192 5.367 . 0 0 "[ . 1 . 2]" 2
173 1 25 GLN HA 1 28 ILE MG . . 4.490 4.187 4.115 4.271 . 0 0 "[ . 1 . 2]" 2
174 1 28 ILE MG 1 31 ARG QD . . 3.880 2.402 2.074 2.805 . 0 0 "[ . 1 . 2]" 2
175 1 29 HIS HA 1 32 ILE HB . . 5.500 5.489 5.346 5.510 0.010 18 0 "[ . 1 . 2]" 2
176 1 32 ILE HB 1 33 HIS H . . 4.090 3.993 3.855 4.100 0.010 17 0 "[ . 1 . 2]" 2
177 1 31 ARG HA 1 31 ARG HG2 . . 3.260 2.598 2.506 2.658 . 0 0 "[ . 1 . 2]" 2
178 1 29 HIS HE1 1 32 ILE MG . . 4.320 4.282 4.120 4.326 0.006 14 0 "[ . 1 . 2]" 2
179 1 32 ILE H 1 32 ILE MG . . 3.200 1.865 1.840 1.932 . 0 0 "[ . 1 . 2]" 2
180 1 32 ILE MG 1 33 HIS H . . 3.800 3.683 3.623 3.727 . 0 0 "[ . 1 . 2]" 2
181 1 29 HIS HA 1 32 ILE MG . . 3.970 2.468 2.344 2.501 . 0 0 "[ . 1 . 2]" 2
182 1 32 ILE HA 1 32 ILE MG . . 3.090 2.449 2.428 2.489 . 0 0 "[ . 1 . 2]" 2
183 1 31 ARG HA 1 31 ARG HG3 . . 3.540 3.059 2.917 3.217 . 0 0 "[ . 1 . 2]" 2
184 1 32 ILE MG 1 33 HIS HD2 . . 5.330 5.191 4.997 5.313 . 0 0 "[ . 1 . 2]" 2
185 1 30 GLN HA 1 32 ILE MG . . 5.080 4.814 4.688 4.845 . 0 0 "[ . 1 . 2]" 2
186 1 29 HIS HB2 1 32 ILE MG . . 4.790 4.145 3.860 4.322 . 0 0 "[ . 1 . 2]" 2
187 1 31 ARG HB2 1 32 ILE MG . . 4.510 3.292 3.248 3.339 . 0 0 "[ . 1 . 2]" 2
188 1 18 LYS HA 1 19 THR H . . 2.840 2.182 2.160 2.237 . 0 0 "[ . 1 . 2]" 2
189 1 15 GLU HA 1 15 GLU HG2 . . 3.770 2.842 2.261 3.702 . 0 0 "[ . 1 . 2]" 2
190 1 15 GLU HA 1 17 ARG H . . 4.490 4.466 4.419 4.499 0.009 15 0 "[ . 1 . 2]" 2
191 1 18 LYS HA 1 19 THR HA . . 4.940 4.356 4.347 4.365 . 0 0 "[ . 1 . 2]" 2
192 1 13 CYS HB3 1 17 ARG HA . . 4.300 2.993 2.790 3.202 . 0 0 "[ . 1 . 2]" 2
193 1 13 CYS HB2 1 17 ARG HA . . 4.670 4.230 3.835 4.594 . 0 0 "[ . 1 . 2]" 2
194 1 13 CYS H 1 17 ARG HA . . 4.570 3.147 2.666 3.517 . 0 0 "[ . 1 . 2]" 2
195 1 16 CYS HA 1 17 ARG HA . . 5.370 5.220 5.188 5.246 . 0 0 "[ . 1 . 2]" 2
196 1 26 LEU HA 1 30 GLN H . . 4.500 4.015 3.791 4.158 . 0 0 "[ . 1 . 2]" 2
197 1 26 LEU HA 1 29 HIS H . . 4.070 3.300 3.203 3.374 . 0 0 "[ . 1 . 2]" 2
198 1 20 PHE QE 1 26 LEU HA . . 3.970 3.416 3.242 3.560 . 0 0 "[ . 1 . 2]" 2
199 1 20 PHE HB3 1 26 LEU HA . . 4.690 4.192 3.929 4.433 . 0 0 "[ . 1 . 2]" 2
200 1 20 PHE HB3 1 25 GLN HA . . 5.500 5.455 5.267 5.504 0.004 19 0 "[ . 1 . 2]" 2
201 1 25 GLN HA 1 28 ILE HA . . 5.500 5.491 5.439 5.505 0.005 18 0 "[ . 1 . 2]" 2
202 1 25 GLN HA 1 26 LEU HA . . 4.970 4.926 4.908 4.939 . 0 0 "[ . 1 . 2]" 2
203 1 26 LEU HA 1 29 HIS HB2 . . 3.710 3.568 3.441 3.659 . 0 0 "[ . 1 . 2]" 2
204 1 20 PHE HB2 1 26 LEU HA . . 4.890 3.869 3.724 4.131 . 0 0 "[ . 1 . 2]" 2
205 1 25 GLN HA 1 28 ILE HB . . 3.430 2.949 2.860 3.054 . 0 0 "[ . 1 . 2]" 2
206 1 26 LEU HA 1 26 LEU HG . . 4.270 3.410 3.374 3.450 . 0 0 "[ . 1 . 2]" 2
207 1 25 GLN HA 1 28 ILE HG12 . . 4.680 4.542 4.378 4.645 . 0 0 "[ . 1 . 2]" 2
208 1 12 GLU H 1 12 GLU QG . . 4.440 2.616 2.229 3.409 . 0 0 "[ . 1 . 2]" 2
209 1 12 GLU QG 1 17 ARG H . . 4.800 4.746 4.558 4.801 0.001 15 0 "[ . 1 . 2]" 2
210 1 12 GLU QG 1 19 THR HA . . 4.830 4.590 4.253 4.832 0.002 18 0 "[ . 1 . 2]" 2
211 1 11 HIS HA 1 12 GLU QG . . 5.430 4.356 4.019 5.005 . 0 0 "[ . 1 . 2]" 2
212 1 12 GLU QG 1 13 CYS HA . . 5.500 4.104 3.941 4.307 . 0 0 "[ . 1 . 2]" 2
213 1 11 HIS HB3 1 12 GLU QG . . 5.500 5.376 5.020 5.508 0.008 18 0 "[ . 1 . 2]" 2
214 1 12 GLU QG 1 19 THR MG . . 4.350 4.029 3.590 4.350 0.000 20 0 "[ . 1 . 2]" 2
215 1 8 GLU HA 1 8 GLU HG2 . . 4.060 2.957 2.219 3.785 . 0 0 "[ . 1 . 2]" 2
216 1 10 LEU HA 1 11 HIS HD2 . . 4.710 4.171 3.764 4.647 . 0 0 "[ . 1 . 2]" 2
217 1 15 GLU H 1 15 GLU HG2 . . 4.210 3.377 2.701 4.149 . 0 0 "[ . 1 . 2]" 2
218 1 30 GLN H 1 30 GLN HG3 . . 3.790 2.126 1.950 2.371 . 0 0 "[ . 1 . 2]" 2
219 1 15 GLU HG2 1 16 CYS H . . 5.170 4.717 4.366 5.046 . 0 0 "[ . 1 . 2]" 2
220 1 15 GLU HG3 1 16 CYS H . . 5.170 4.844 4.358 5.068 . 0 0 "[ . 1 . 2]" 2
221 1 29 HIS HD2 1 30 GLN HG3 . . 4.200 3.318 2.911 3.642 . 0 0 "[ . 1 . 2]" 2
222 1 29 HIS HD2 1 30 GLN HG2 . . 4.120 3.328 3.100 3.547 . 0 0 "[ . 1 . 2]" 2
223 1 30 GLN HG3 1 33 HIS HD2 . . 4.850 4.727 4.500 4.835 . 0 0 "[ . 1 . 2]" 2
224 1 30 GLN HA 1 30 GLN HG3 . . 3.760 3.035 2.848 3.192 . 0 0 "[ . 1 . 2]" 2
225 1 15 GLU HG3 1 33 HIS HB3 . . 4.900 3.404 2.444 4.863 . 0 0 "[ . 1 . 2]" 2
226 1 26 LEU HG 1 30 GLN HG2 . . 4.520 4.341 4.126 4.478 . 0 0 "[ . 1 . 2]" 2
227 1 26 LEU MD1 1 30 GLN HG2 . . 3.750 2.800 2.569 3.053 . 0 0 "[ . 1 . 2]" 2
228 1 8 GLU HA 1 9 LYS H . . 3.420 2.483 2.138 3.437 0.017 18 0 "[ . 1 . 2]" 2
229 1 29 HIS HE1 1 32 ILE MD . . 3.230 2.182 2.003 2.357 . 0 0 "[ . 1 . 2]" 2
230 1 32 ILE H 1 32 ILE MD . . 3.960 3.893 3.779 3.966 0.006 18 0 "[ . 1 . 2]" 2
231 1 32 ILE MD 1 33 HIS H . . 4.390 3.856 3.650 3.988 . 0 0 "[ . 1 . 2]" 2
232 1 15 GLU HG3 1 33 HIS HD2 . . 5.130 4.184 3.235 5.132 0.002 15 0 "[ . 1 . 2]" 2
233 1 32 ILE HA 1 32 ILE MD . . 4.240 4.162 4.141 4.179 . 0 0 "[ . 1 . 2]" 2
234 1 29 HIS HB2 1 32 ILE MD . . 4.700 4.375 4.179 4.645 . 0 0 "[ . 1 . 2]" 2
235 1 8 GLU HA 1 8 GLU HG3 . . 4.060 3.102 2.221 3.838 . 0 0 "[ . 1 . 2]" 2
236 1 32 ILE HB 1 32 ILE MD . . 3.110 2.408 2.313 2.482 . 0 0 "[ . 1 . 2]" 2
237 1 16 CYS HA 1 33 HIS HE1 . . 5.010 4.608 4.163 5.012 0.002 18 0 "[ . 1 . 2]" 2
238 1 16 CYS HB2 1 33 HIS HE1 . . 4.500 4.235 3.890 4.500 0.000 20 0 "[ . 1 . 2]" 2
239 1 16 CYS HB3 1 33 HIS HE1 . . 3.200 2.625 2.313 2.918 . 0 0 "[ . 1 . 2]" 2
240 1 23 HIS HD2 1 26 LEU MD2 . . 4.210 3.034 2.396 3.901 . 0 0 "[ . 1 . 2]" 2
241 1 23 HIS HD2 1 27 VAL MG1 . . 4.590 4.486 4.227 4.591 0.001 16 0 "[ . 1 . 2]" 2
242 1 15 GLU HB3 1 33 HIS HE1 . . 4.330 3.746 3.088 4.303 . 0 0 "[ . 1 . 2]" 2
243 1 20 PHE HZ 1 29 HIS HE1 . . 4.960 3.739 3.531 3.984 . 0 0 "[ . 1 . 2]" 2
244 1 18 LYS HD2 1 29 HIS HE1 . . 4.440 3.762 2.883 4.438 . 0 0 "[ . 1 . 2]" 2
245 1 25 GLN HA 1 25 GLN HG2 . . 3.820 2.586 2.241 3.717 . 0 0 "[ . 1 . 2]" 2
246 1 25 GLN HA 1 25 GLN HG3 . . 3.820 3.360 2.557 3.632 . 0 0 "[ . 1 . 2]" 2
247 1 18 LYS H 1 18 LYS HB2 . . 3.840 2.541 2.232 2.813 . 0 0 "[ . 1 . 2]" 2
248 1 18 LYS H 1 18 LYS HB3 . . 3.840 2.832 2.570 3.496 . 0 0 "[ . 1 . 2]" 2
249 1 18 LYS HB3 1 19 THR H . . 4.460 3.796 2.981 4.038 . 0 0 "[ . 1 . 2]" 2
250 1 18 LYS HB2 1 20 PHE HZ . . 4.700 4.132 3.221 4.588 . 0 0 "[ . 1 . 2]" 2
251 1 28 ILE MD 1 29 HIS H . . 5.320 4.433 4.316 4.539 . 0 0 "[ . 1 . 2]" 2
252 1 28 ILE H 1 28 ILE MD . . 3.820 3.322 3.250 3.387 . 0 0 "[ . 1 . 2]" 2
253 1 25 GLN H 1 28 ILE MD . . 4.860 3.978 3.802 4.126 . 0 0 "[ . 1 . 2]" 2
254 1 25 GLN HA 1 28 ILE MD . . 3.440 2.073 1.956 2.297 . 0 0 "[ . 1 . 2]" 2
255 1 28 ILE HA 1 28 ILE MD . . 4.050 3.892 3.883 3.908 . 0 0 "[ . 1 . 2]" 2
256 1 28 ILE MD 1 31 ARG QD . . 4.900 4.720 4.501 4.873 . 0 0 "[ . 1 . 2]" 2
257 1 27 VAL HB 1 28 ILE MD . . 4.520 4.373 4.288 4.477 . 0 0 "[ . 1 . 2]" 2
258 1 28 ILE HB 1 28 ILE MD . . 3.000 2.254 2.165 2.380 . 0 0 "[ . 1 . 2]" 2
259 1 12 GLU HB3 1 13 CYS H . . 4.770 3.911 3.747 4.080 . 0 0 "[ . 1 . 2]" 2
260 1 12 GLU HB2 1 13 CYS H . . 4.770 2.534 2.286 2.800 . 0 0 "[ . 1 . 2]" 2
261 1 12 GLU HB2 1 17 ARG HA . . 5.020 3.429 3.235 3.592 . 0 0 "[ . 1 . 2]" 2
262 1 12 GLU HB3 1 17 ARG HA . . 5.020 4.977 4.796 5.023 0.003 20 0 "[ . 1 . 2]" 2
263 1 12 GLU HB2 1 19 THR MG . . 4.320 2.808 2.529 3.017 . 0 0 "[ . 1 . 2]" 2
264 1 12 GLU HB3 1 19 THR MG . . 4.320 2.466 2.044 2.812 . 0 0 "[ . 1 . 2]" 2
265 1 10 LEU HA 1 10 LEU HG . . 4.210 2.994 2.401 4.237 0.027 13 0 "[ . 1 . 2]" 2
266 1 10 LEU HA 1 10 LEU MD1 . . 4.150 3.786 3.077 4.104 . 0 0 "[ . 1 . 2]" 2
267 1 11 HIS HE1 1 26 LEU MD2 . . 5.180 4.842 4.464 5.113 . 0 0 "[ . 1 . 2]" 2
268 1 15 GLU HB3 1 16 CYS HB3 . . 4.690 4.138 3.869 4.402 . 0 0 "[ . 1 . 2]" 2
269 1 24 SER HA 1 27 VAL HB . . 3.940 3.782 3.569 3.939 . 0 0 "[ . 1 . 2]" 2
270 1 27 VAL HB 1 28 ILE HG13 . . 4.850 3.043 2.983 3.093 . 0 0 "[ . 1 . 2]" 2
271 1 11 HIS HB3 1 20 PHE QD . . 4.840 4.803 4.698 4.844 0.004 18 0 "[ . 1 . 2]" 2
272 1 11 HIS HB3 1 26 LEU HB2 . . 4.670 3.624 3.391 3.868 . 0 0 "[ . 1 . 2]" 2
273 1 11 HIS HB2 1 26 LEU MD2 . . 3.750 3.106 2.856 3.433 . 0 0 "[ . 1 . 2]" 2
274 1 11 HIS HB3 1 27 VAL MG2 . . 5.500 5.362 5.067 5.501 0.001 20 0 "[ . 1 . 2]" 2
275 1 11 HIS HB2 1 20 PHE QD . . 5.290 5.033 4.718 5.226 . 0 0 "[ . 1 . 2]" 2
276 1 31 ARG HB2 1 32 ILE HA . . 4.930 4.134 4.089 4.232 . 0 0 "[ . 1 . 2]" 2
277 1 30 GLN H 1 31 ARG HB2 . . 5.230 5.182 5.085 5.225 . 0 0 "[ . 1 . 2]" 2
278 1 31 ARG HB3 1 32 ILE H . . 4.460 3.361 3.271 3.622 . 0 0 "[ . 1 . 2]" 2
279 1 31 ARG H 1 31 ARG HB2 . . 3.430 2.539 2.478 2.581 . 0 0 "[ . 1 . 2]" 2
280 1 31 ARG H 1 31 ARG HB3 . . 3.660 3.589 3.586 3.591 . 0 0 "[ . 1 . 2]" 2
281 1 28 ILE HA 1 31 ARG HB2 . . 4.570 4.072 3.881 4.198 . 0 0 "[ . 1 . 2]" 2
282 1 28 ILE HA 1 31 ARG HB3 . . 5.210 5.081 4.825 5.205 . 0 0 "[ . 1 . 2]" 2
283 1 31 ARG HB3 1 31 ARG QD . . 3.590 2.642 2.341 2.918 . 0 0 "[ . 1 . 2]" 2
284 1 28 ILE MG 1 31 ARG HB3 . . 5.030 4.825 4.617 4.978 . 0 0 "[ . 1 . 2]" 2
285 1 37 ASN HA 1 38 PRO QD . . 3.220 2.010 1.922 2.136 . 0 0 "[ . 1 . 2]" 2
286 1 15 GLU HB3 1 33 HIS HB3 . . 4.840 4.147 3.790 4.401 . 0 0 "[ . 1 . 2]" 2
287 1 13 CYS H 1 13 CYS HB3 . . 3.280 2.763 2.654 2.838 . 0 0 "[ . 1 . 2]" 2
288 1 13 CYS H 1 13 CYS HB2 . . 3.310 2.364 2.309 2.457 . 0 0 "[ . 1 . 2]" 2
289 1 15 GLU H 1 15 GLU HB3 . . 3.650 3.566 3.492 3.643 . 0 0 "[ . 1 . 2]" 2
290 1 13 CYS HB3 1 18 LYS H . . 3.500 2.015 1.897 2.152 . 0 0 "[ . 1 . 2]" 2
291 1 13 CYS HB2 1 18 LYS H . . 3.800 2.491 2.055 2.827 . 0 0 "[ . 1 . 2]" 2
292 1 12 GLU QG 1 13 CYS HB3 . . 4.650 4.602 4.459 4.655 0.005 18 0 "[ . 1 . 2]" 2
293 1 12 GLU QG 1 13 CYS HB2 . . 5.180 4.992 4.807 5.180 . 0 0 "[ . 1 . 2]" 2
294 1 10 LEU HB2 1 19 THR HB . . 4.050 3.415 2.493 4.046 . 0 0 "[ . 1 . 2]" 2
295 1 13 CYS HB3 1 18 LYS HB2 . . 4.740 3.970 3.192 4.395 . 0 0 "[ . 1 . 2]" 2
296 1 13 CYS HB2 1 18 LYS HB2 . . 4.670 3.832 2.982 4.283 . 0 0 "[ . 1 . 2]" 2
297 1 10 LEU HB3 1 19 THR HB . . 4.050 3.533 2.863 4.053 0.003 20 0 "[ . 1 . 2]" 2
298 1 13 CYS HB3 1 18 LYS HB3 . . 4.740 4.112 3.799 4.761 0.021 20 0 "[ . 1 . 2]" 2
299 1 13 CYS HB2 1 18 LYS HB3 . . 4.670 3.310 2.938 4.330 . 0 0 "[ . 1 . 2]" 2
300 1 13 CYS HB2 1 26 LEU MD1 . . 3.360 2.720 2.491 2.851 . 0 0 "[ . 1 . 2]" 2
301 1 10 LEU MD2 1 19 THR HB . . 5.050 4.297 2.677 5.042 . 0 0 "[ . 1 . 2]" 2
302 1 18 LYS HD3 1 29 HIS HE1 . . 4.440 3.794 2.776 4.439 . 0 0 "[ . 1 . 2]" 2
303 1 28 ILE HG13 1 29 HIS H . . 4.860 4.192 4.135 4.244 . 0 0 "[ . 1 . 2]" 2
304 1 18 LYS HA 1 18 LYS HD2 . . 4.730 4.457 4.155 4.675 . 0 0 "[ . 1 . 2]" 2
305 1 18 LYS HA 1 18 LYS HD3 . . 4.730 4.561 4.337 4.726 . 0 0 "[ . 1 . 2]" 2
306 1 9 LYS HA 1 9 LYS QD . . 4.380 3.529 2.208 4.390 0.010 7 0 "[ . 1 . 2]" 2
307 1 25 GLN HA 1 28 ILE HG13 . . 4.340 3.400 3.240 3.538 . 0 0 "[ . 1 . 2]" 2
308 1 22 PHE H 1 25 GLN HB2 . . 4.870 3.186 2.944 3.398 . 0 0 "[ . 1 . 2]" 2
309 1 25 GLN HB3 1 26 LEU H . . 4.740 3.001 2.812 3.210 . 0 0 "[ . 1 . 2]" 2
310 1 25 GLN H 1 25 GLN HB2 . . 3.970 2.243 2.180 2.367 . 0 0 "[ . 1 . 2]" 2
311 1 20 PHE HB3 1 25 GLN HB2 . . 3.930 2.785 2.555 2.976 . 0 0 "[ . 1 . 2]" 2
312 1 40 GLY HA2 1 41 PRO QD . . 3.400 2.157 1.917 3.361 . 0 0 "[ . 1 . 2]" 2
313 1 15 GLU HG2 1 33 HIS HB3 . . 4.900 4.141 2.346 4.823 . 0 0 "[ . 1 . 2]" 2
314 1 29 HIS HB2 1 30 GLN H . . 4.050 3.856 3.779 3.914 . 0 0 "[ . 1 . 2]" 2
315 1 29 HIS HB3 1 30 GLN HB2 . . 5.260 5.012 4.911 5.110 . 0 0 "[ . 1 . 2]" 2
316 1 28 ILE HB 1 29 HIS HB3 . . 5.100 4.772 4.703 4.857 . 0 0 "[ . 1 . 2]" 2
317 1 28 ILE HB 1 29 HIS HB2 . . 4.870 4.500 4.434 4.585 . 0 0 "[ . 1 . 2]" 2
318 1 26 LEU MD1 1 29 HIS HB3 . . 4.100 2.879 2.735 2.999 . 0 0 "[ . 1 . 2]" 2
319 1 26 LEU MD1 1 29 HIS HB2 . . 4.380 4.285 4.186 4.380 0.000 2 0 "[ . 1 . 2]" 2
320 1 30 GLN H 1 30 GLN HB3 . . 3.660 3.613 3.591 3.624 . 0 0 "[ . 1 . 2]" 2
321 1 30 GLN HB3 1 31 ARG H . . 4.390 3.859 3.744 3.993 . 0 0 "[ . 1 . 2]" 2
322 1 30 GLN HB2 1 30 GLN HE22 . . 4.760 4.403 3.591 4.740 . 0 0 "[ . 1 . 2]" 2
323 1 30 GLN HB3 1 30 GLN HE22 . . 4.770 4.427 3.892 4.722 . 0 0 "[ . 1 . 2]" 2
324 1 26 LEU MD1 1 30 GLN HB3 . . 4.750 4.614 4.428 4.749 . 0 0 "[ . 1 . 2]" 2
325 1 34 THR HB 1 35 GLY H . . 4.910 3.934 3.080 4.491 . 0 0 "[ . 1 . 2]" 2
326 1 31 ARG HG3 1 32 ILE H . . 4.770 4.165 4.089 4.266 . 0 0 "[ . 1 . 2]" 2
327 1 31 ARG HG2 1 32 ILE H . . 5.040 4.853 4.773 5.022 . 0 0 "[ . 1 . 2]" 2
328 1 28 ILE HA 1 31 ARG HG2 . . 4.610 4.011 3.754 4.170 . 0 0 "[ . 1 . 2]" 2
329 1 20 PHE QD 1 26 LEU H . . 4.160 3.703 3.471 3.880 . 0 0 "[ . 1 . 2]" 2
330 1 26 LEU HG 1 30 GLN HE22 . . 5.200 3.681 3.131 4.424 . 0 0 "[ . 1 . 2]" 2
331 1 19 THR HA 1 20 PHE QD . . 4.210 2.888 2.804 3.033 . 0 0 "[ . 1 . 2]" 2
332 1 19 THR HB 1 20 PHE QD . . 5.200 4.747 4.634 4.915 . 0 0 "[ . 1 . 2]" 2
333 1 20 PHE QD 1 25 GLN HA . . 5.500 4.966 4.843 5.124 . 0 0 "[ . 1 . 2]" 2
334 1 20 PHE QD 1 26 LEU HA . . 3.980 3.349 3.160 3.464 . 0 0 "[ . 1 . 2]" 2
335 1 20 PHE QD 1 25 GLN HB2 . . 3.800 3.304 3.019 3.479 . 0 0 "[ . 1 . 2]" 2
336 1 20 PHE QD 1 25 GLN HB3 . . 3.800 2.468 2.263 2.701 . 0 0 "[ . 1 . 2]" 2
337 1 20 PHE QD 1 26 LEU MD2 . . 4.100 3.624 3.197 4.007 . 0 0 "[ . 1 . 2]" 2
338 1 22 PHE HA 1 22 PHE QD . . 4.230 2.723 2.354 3.181 . 0 0 "[ . 1 . 2]" 2
339 1 26 LEU HG 1 30 GLN HG3 . . 4.290 3.040 2.800 3.225 . 0 0 "[ . 1 . 2]" 2
340 1 17 ARG HA 1 17 ARG HG2 . . 4.140 3.021 2.863 3.183 . 0 0 "[ . 1 . 2]" 2
341 1 17 ARG HA 1 17 ARG HG3 . . 3.910 3.775 3.736 3.818 . 0 0 "[ . 1 . 2]" 2
342 1 32 ILE H 1 32 ILE HG13 . . 4.180 3.855 3.751 3.922 . 0 0 "[ . 1 . 2]" 2
343 1 13 CYS HA 1 26 LEU MD2 . . 4.340 3.188 2.777 3.485 . 0 0 "[ . 1 . 2]" 2
344 1 18 LYS H 1 18 LYS HG3 . . 4.740 4.311 3.264 4.641 . 0 0 "[ . 1 . 2]" 2
345 1 18 LYS H 1 18 LYS HG2 . . 4.740 4.518 4.281 4.667 . 0 0 "[ . 1 . 2]" 2
346 1 26 LEU MD2 1 30 GLN HE21 . . 4.800 3.311 2.442 4.557 . 0 0 "[ . 1 . 2]" 2
347 1 18 LYS HG2 1 19 THR H . . 4.530 2.917 2.529 3.706 . 0 0 "[ . 1 . 2]" 2
348 1 18 LYS HA 1 18 LYS HG3 . . 4.230 2.508 2.208 2.686 . 0 0 "[ . 1 . 2]" 2
349 1 18 LYS HA 1 18 LYS HG2 . . 4.230 2.840 2.469 3.132 . 0 0 "[ . 1 . 2]" 2
350 1 21 SER HB2 1 22 PHE QE . . 5.210 3.779 3.016 4.848 . 0 0 "[ . 1 . 2]" 2
351 1 21 SER HB3 1 22 PHE QE . . 5.210 3.542 2.389 4.799 . 0 0 "[ . 1 . 2]" 2
352 1 11 HIS HB3 1 26 LEU MD2 . . 4.070 1.904 1.788 2.114 . 0 0 "[ . 1 . 2]" 2
353 1 17 ARG HB3 1 18 LYS H . . 5.020 4.443 4.417 4.479 . 0 0 "[ . 1 . 2]" 2
354 1 17 ARG HB2 1 18 LYS H . . 5.020 4.260 4.197 4.329 . 0 0 "[ . 1 . 2]" 2
355 1 13 CYS H 1 20 PHE QE . . 4.550 2.968 2.251 3.429 . 0 0 "[ . 1 . 2]" 2
356 1 20 PHE QE 1 29 HIS H . . 4.860 4.573 4.306 4.765 . 0 0 "[ . 1 . 2]" 2
357 1 20 PHE QE 1 26 LEU H . . 5.110 4.925 4.710 5.080 . 0 0 "[ . 1 . 2]" 2
358 1 18 LYS HA 1 20 PHE QE . . 5.100 4.512 4.415 4.636 . 0 0 "[ . 1 . 2]" 2
359 1 20 PHE QE 1 29 HIS HA . . 5.500 4.625 4.354 4.783 . 0 0 "[ . 1 . 2]" 2
360 1 13 CYS HB3 1 20 PHE QE . . 4.260 3.934 3.370 4.257 . 0 0 "[ . 1 . 2]" 2
361 1 20 PHE QE 1 29 HIS HB3 . . 4.200 3.300 2.857 3.497 . 0 0 "[ . 1 . 2]" 2
362 1 20 PHE QE 1 25 GLN HB2 . . 5.350 5.190 4.962 5.345 . 0 0 "[ . 1 . 2]" 2
363 1 20 PHE QE 1 25 GLN HB3 . . 5.350 3.881 3.675 4.111 . 0 0 "[ . 1 . 2]" 2
364 1 18 LYS HB2 1 20 PHE QE . . 4.030 3.716 2.793 4.030 0.000 1 0 "[ . 1 . 2]" 2
365 1 18 LYS HB3 1 20 PHE QE . . 4.030 2.372 2.074 3.152 . 0 0 "[ . 1 . 2]" 2
366 1 10 LEU MD2 1 11 HIS H . . 5.240 3.633 2.520 4.995 . 0 0 "[ . 1 . 2]" 2
367 1 10 LEU H 1 10 LEU MD2 . . 4.550 3.563 1.875 4.533 . 0 0 "[ . 1 . 2]" 2
368 1 10 LEU HA 1 10 LEU MD2 . . 4.150 2.714 1.999 3.638 . 0 0 "[ . 1 . 2]" 2
369 1 27 VAL HA 1 30 GLN HG3 . . 4.360 3.193 2.970 3.541 . 0 0 "[ . 1 . 2]" 2
370 1 26 LEU HB3 1 27 VAL HA . . 4.490 4.462 4.377 4.491 0.001 13 0 "[ . 1 . 2]" 2
371 1 26 LEU HG 1 27 VAL HA . . 4.660 2.997 2.899 3.115 . 0 0 "[ . 1 . 2]" 2
372 1 20 PHE HZ 1 29 HIS HA . . 5.090 4.871 4.683 5.049 . 0 0 "[ . 1 . 2]" 2
373 1 20 PHE HZ 1 29 HIS HB3 . . 4.510 3.003 2.847 3.179 . 0 0 "[ . 1 . 2]" 2
374 1 20 PHE HZ 1 29 HIS HB2 . . 4.110 2.889 2.615 3.194 . 0 0 "[ . 1 . 2]" 2
375 1 18 LYS HB3 1 20 PHE HZ . . 4.700 2.989 2.622 3.601 . 0 0 "[ . 1 . 2]" 2
376 1 20 PHE HZ 1 26 LEU MD1 . . 5.080 3.684 3.258 3.915 . 0 0 "[ . 1 . 2]" 2
377 1 10 LEU MD1 1 11 HIS H . . 5.240 4.739 4.437 5.138 . 0 0 "[ . 1 . 2]" 2
378 1 26 LEU MD1 1 29 HIS HA . . 5.480 5.394 5.270 5.484 0.004 10 0 "[ . 1 . 2]" 2
379 1 10 LEU MD1 1 19 THR HB . . 5.050 3.340 2.006 4.907 . 0 0 "[ . 1 . 2]" 2
380 1 13 CYS H 1 26 LEU MD1 . . 3.940 3.049 2.552 3.434 . 0 0 "[ . 1 . 2]" 2
381 1 26 LEU MD1 1 30 GLN HE21 . . 3.990 2.638 1.971 3.992 0.002 15 0 "[ . 1 . 2]" 2
382 1 20 PHE QD 1 26 LEU MD1 . . 3.440 2.870 2.317 3.147 . 0 0 "[ . 1 . 2]" 2
383 1 26 LEU MD1 1 29 HIS HD2 . . 3.380 3.051 2.706 3.217 . 0 0 "[ . 1 . 2]" 2
384 1 13 CYS HA 1 26 LEU MD1 . . 3.200 1.983 1.848 2.080 . 0 0 "[ . 1 . 2]" 2
385 1 13 CYS HB3 1 26 LEU MD1 . . 3.990 3.866 3.646 3.988 . 0 0 "[ . 1 . 2]" 2
386 1 26 LEU HA 1 26 LEU MD1 . . 3.060 2.201 1.987 2.425 . 0 0 "[ . 1 . 2]" 2
387 1 26 LEU MD1 1 30 GLN HG3 . . 3.010 2.097 1.965 2.294 . 0 0 "[ . 1 . 2]" 2
388 1 20 PHE HB2 1 26 LEU MD1 . . 4.470 4.137 3.739 4.435 . 0 0 "[ . 1 . 2]" 2
389 1 26 LEU MD1 1 30 GLN HB2 . . 4.560 4.218 3.985 4.486 . 0 0 "[ . 1 . 2]" 2
390 1 31 ARG HA 1 31 ARG QD . . 4.260 4.156 4.041 4.248 . 0 0 "[ . 1 . 2]" 2
391 1 31 ARG HB2 1 31 ARG QD . . 3.330 2.333 2.218 2.451 . 0 0 "[ . 1 . 2]" 2
392 1 20 PHE HB2 1 22 PHE H . . 4.530 3.872 3.645 4.266 . 0 0 "[ . 1 . 2]" 2
393 1 30 GLN HA 1 33 HIS HD2 . . 3.200 2.025 1.997 2.078 . 0 0 "[ . 1 . 2]" 2
394 1 28 ILE HA 1 31 ARG QD . . 3.780 2.234 1.998 2.404 . 0 0 "[ . 1 . 2]" 2
395 1 33 HIS HB3 1 33 HIS HD2 . . 3.770 3.674 3.635 3.752 . 0 0 "[ . 1 . 2]" 2
396 1 33 HIS HB2 1 33 HIS HD2 . . 3.420 2.691 2.689 2.698 . 0 0 "[ . 1 . 2]" 2
397 1 11 HIS HB3 1 20 PHE HB2 . . 4.610 4.548 4.284 4.613 0.003 18 0 "[ . 1 . 2]" 2
398 1 11 HIS HB2 1 20 PHE HB2 . . 4.260 4.040 3.722 4.247 . 0 0 "[ . 1 . 2]" 2
399 1 30 GLN HG2 1 33 HIS HD2 . . 3.830 3.660 3.406 3.831 0.001 18 0 "[ . 1 . 2]" 2
400 1 30 GLN HB2 1 33 HIS HD2 . . 5.090 4.917 4.796 5.016 . 0 0 "[ . 1 . 2]" 2
401 1 30 GLN HB3 1 33 HIS HD2 . . 4.500 3.905 3.710 4.042 . 0 0 "[ . 1 . 2]" 2
402 1 20 PHE HB3 1 25 GLN HB3 . . 3.930 3.283 2.992 3.473 . 0 0 "[ . 1 . 2]" 2
403 1 28 ILE HA 1 31 ARG HG3 . . 3.620 2.652 2.429 2.841 . 0 0 "[ . 1 . 2]" 2
404 1 15 GLU HG2 1 33 HIS HD2 . . 5.130 4.583 3.465 5.126 . 0 0 "[ . 1 . 2]" 2
405 1 28 ILE HA 1 28 ILE HG13 . . 3.530 2.868 2.826 2.926 . 0 0 "[ . 1 . 2]" 2
406 1 15 GLU HB2 1 33 HIS HD2 . . 3.900 3.017 2.803 3.259 . 0 0 "[ . 1 . 2]" 2
407 1 28 ILE HA 1 28 ILE HG12 . . 3.330 2.707 2.660 2.749 . 0 0 "[ . 1 . 2]" 2
408 1 20 PHE HB2 1 26 LEU MD2 . . 5.380 4.031 3.589 4.376 . 0 0 "[ . 1 . 2]" 2
409 1 28 ILE HA 1 28 ILE MG . . 3.030 2.387 2.288 2.444 . 0 0 "[ . 1 . 2]" 2
410 1 32 ILE MD 1 33 HIS HD2 . . 5.500 4.019 3.797 4.355 . 0 0 "[ . 1 . 2]" 2
411 1 27 VAL H 1 27 VAL MG1 . . 3.830 3.747 3.732 3.757 . 0 0 "[ . 1 . 2]" 2
412 1 13 CYS H 1 29 HIS HD2 . . 5.500 5.423 5.168 5.501 0.001 17 0 "[ . 1 . 2]" 2
413 1 29 HIS H 1 29 HIS HD2 . . 5.100 4.748 4.627 4.898 . 0 0 "[ . 1 . 2]" 2
414 1 13 CYS HA 1 29 HIS HD2 . . 4.680 4.434 4.177 4.627 . 0 0 "[ . 1 . 2]" 2
415 1 29 HIS HD2 1 30 GLN HA . . 3.680 2.671 2.402 3.145 . 0 0 "[ . 1 . 2]" 2
416 1 13 CYS HB3 1 29 HIS HD2 . . 4.350 4.212 4.043 4.286 . 0 0 "[ . 1 . 2]" 2
417 1 29 HIS HB3 1 29 HIS HD2 . . 3.630 2.829 2.756 2.888 . 0 0 "[ . 1 . 2]" 2
418 1 13 CYS HB2 1 29 HIS HD2 . . 3.220 3.148 2.940 3.225 0.005 18 0 "[ . 1 . 2]" 2
419 1 29 HIS HD2 1 30 GLN HB2 . . 5.220 4.749 4.583 5.134 . 0 0 "[ . 1 . 2]" 2
420 1 29 HIS HD2 1 30 GLN HB3 . . 5.380 4.773 4.533 5.135 . 0 0 "[ . 1 . 2]" 2
421 1 26 LEU HG 1 29 HIS HD2 . . 5.500 5.426 5.143 5.501 0.001 16 0 "[ . 1 . 2]" 2
422 1 13 CYS H 1 19 THR MG . . 4.820 4.584 4.380 4.818 . 0 0 "[ . 1 . 2]" 2
423 1 19 THR MG 1 20 PHE H . . 3.980 3.806 3.603 3.951 . 0 0 "[ . 1 . 2]" 2
424 1 19 THR H 1 19 THR MG . . 3.520 2.368 2.034 2.641 . 0 0 "[ . 1 . 2]" 2
425 1 19 THR MG 1 20 PHE QD . . 4.990 4.753 4.660 4.849 . 0 0 "[ . 1 . 2]" 2
426 1 19 THR MG 1 20 PHE QE . . 5.500 5.492 5.442 5.516 0.016 18 0 "[ . 1 . 2]" 2
427 1 19 THR HA 1 19 THR MG . . 3.270 2.381 2.242 2.485 . 0 0 "[ . 1 . 2]" 2
428 1 18 LYS HA 1 19 THR MG . . 3.810 3.616 3.431 3.784 . 0 0 "[ . 1 . 2]" 2
429 1 17 ARG H 1 17 ARG HD3 . . 4.350 3.542 2.862 4.298 . 0 0 "[ . 1 . 2]" 2
430 1 33 HIS H 1 34 THR MG . . 4.420 4.217 3.572 4.417 . 0 0 "[ . 1 . 2]" 2
431 1 17 ARG HA 1 17 ARG HD2 . . 3.850 2.367 2.001 2.738 . 0 0 "[ . 1 . 2]" 2
432 1 17 ARG HA 1 17 ARG HD3 . . 3.850 2.876 2.392 3.642 . 0 0 "[ . 1 . 2]" 2
433 1 31 ARG HA 1 34 THR MG . . 3.980 3.399 1.915 3.979 . 0 0 "[ . 1 . 2]" 2
434 1 33 HIS HB3 1 34 THR MG . . 4.510 3.853 3.316 4.500 . 0 0 "[ . 1 . 2]" 2
435 1 33 HIS HB2 1 34 THR MG . . 4.270 3.132 2.906 3.521 . 0 0 "[ . 1 . 2]" 2
436 1 12 GLU QG 1 17 ARG HD3 . . 4.730 3.979 3.519 4.707 . 0 0 "[ . 1 . 2]" 2
437 1 12 GLU QG 1 17 ARG HD2 . . 4.730 2.995 2.659 3.232 . 0 0 "[ . 1 . 2]" 2
438 1 22 PHE HB3 1 25 GLN H . . 4.240 4.020 3.646 4.236 . 0 0 "[ . 1 . 2]" 2
439 1 32 ILE HA 1 32 ILE HB . . 2.920 2.350 2.331 2.361 . 0 0 "[ . 1 . 2]" 2
440 1 32 ILE HA 1 32 ILE HG12 . . 4.030 3.775 3.726 3.804 . 0 0 "[ . 1 . 2]" 2
441 1 32 ILE HA 1 32 ILE HG13 . . 4.030 3.615 3.588 3.665 . 0 0 "[ . 1 . 2]" 2
442 1 27 VAL HA 1 27 VAL MG2 . . 3.390 2.416 2.384 2.454 . 0 0 "[ . 1 . 2]" 2
443 1 27 VAL MG2 1 28 ILE HG13 . . 4.430 4.409 4.336 4.431 0.001 19 0 "[ . 1 . 2]" 2
444 1 34 THR HA 1 34 THR MG . . 3.370 2.573 2.182 3.204 . 0 0 "[ . 1 . 2]" 2
445 1 20 PHE QD 1 26 LEU HB3 . . 4.960 4.421 4.178 4.695 . 0 0 "[ . 1 . 2]" 2
446 1 25 GLN H 1 26 LEU HB3 . . 4.950 4.626 4.502 4.706 . 0 0 "[ . 1 . 2]" 2
447 1 20 PHE QE 1 26 LEU HB2 . . 4.340 4.035 3.861 4.323 . 0 0 "[ . 1 . 2]" 2
448 1 20 PHE HB3 1 26 LEU HB2 . . 4.850 3.804 3.349 4.070 . 0 0 "[ . 1 . 2]" 2
449 1 11 HIS HB2 1 26 LEU HB3 . . 4.590 4.185 3.854 4.385 . 0 0 "[ . 1 . 2]" 2
450 1 11 HIS HB2 1 26 LEU HB2 . . 4.200 4.085 3.549 4.200 . 0 0 "[ . 1 . 2]" 2
451 1 20 PHE HB2 1 26 LEU HB3 . . 4.950 3.804 3.419 4.136 . 0 0 "[ . 1 . 2]" 2
452 1 20 PHE HB2 1 26 LEU HB2 . . 4.410 2.593 2.179 2.864 . 0 0 "[ . 1 . 2]" 2
453 1 26 LEU HB3 1 27 VAL MG2 . . 4.630 3.262 3.195 3.330 . 0 0 "[ . 1 . 2]" 2
454 1 26 LEU HB2 1 27 VAL MG2 . . 4.750 4.688 4.623 4.733 . 0 0 "[ . 1 . 2]" 2
455 1 14 SER HA 1 17 ARG H . . 4.800 3.926 3.801 4.041 . 0 0 "[ . 1 . 2]" 2
456 1 14 SER HA 1 16 CYS H . . 4.920 4.874 4.677 4.924 0.004 15 0 "[ . 1 . 2]" 2
457 1 13 CYS HA 1 14 SER HA . . 4.630 4.398 4.389 4.423 . 0 0 "[ . 1 . 2]" 2
458 1 14 SER HA 1 17 ARG HD3 . . 4.700 2.488 2.032 3.068 . 0 0 "[ . 1 . 2]" 2
459 1 12 GLU QG 1 14 SER HA . . 4.180 4.138 4.086 4.180 . 0 0 "[ . 1 . 2]" 2
460 1 24 SER HA 1 27 VAL MG2 . . 4.420 2.914 2.764 3.125 . 0 0 "[ . 1 . 2]" 2
461 1 23 HIS HA 1 27 VAL H . . 4.830 4.148 3.952 4.374 . 0 0 "[ . 1 . 2]" 2
462 1 23 HIS HA 1 23 HIS HD2 . . 4.390 2.984 2.582 3.655 . 0 0 "[ . 1 . 2]" 2
463 1 11 HIS HD2 1 23 HIS HA . . 4.930 4.288 3.478 4.917 . 0 0 "[ . 1 . 2]" 2
464 1 23 HIS HA 1 26 LEU HB3 . . 4.130 2.555 2.281 2.824 . 0 0 "[ . 1 . 2]" 2
465 1 23 HIS HA 1 26 LEU HB2 . . 4.300 3.421 3.164 3.792 . 0 0 "[ . 1 . 2]" 2
466 1 23 HIS HA 1 26 LEU MD2 . . 4.540 3.167 2.837 3.477 . 0 0 "[ . 1 . 2]" 2
467 1 24 SER HA 1 27 VAL MG1 . . 4.990 4.845 4.659 4.949 . 0 0 "[ . 1 . 2]" 2
468 1 28 ILE HG12 1 28 ILE MG . . 3.300 2.229 2.132 2.314 . 0 0 "[ . 1 . 2]" 2
469 1 27 VAL HA 1 27 VAL MG1 . . 3.430 2.314 2.219 2.382 . 0 0 "[ . 1 . 2]" 2
470 1 13 CYS HB2 1 20 PHE QE . . 3.600 2.383 2.015 2.589 . 0 0 "[ . 1 . 2]" 2
471 1 15 GLU HB3 1 16 CYS H . . 3.660 3.298 3.130 3.579 . 0 0 "[ . 1 . 2]" 2
472 1 15 GLU HB3 1 33 HIS HD2 . . 4.450 4.288 3.912 4.452 0.002 16 0 "[ . 1 . 2]" 2
473 1 17 ARG HA 1 18 LYS H . . 3.560 2.757 2.653 2.825 . 0 0 "[ . 1 . 2]" 2
474 1 12 GLU QG 1 17 ARG HA . . 3.260 2.870 2.656 2.989 . 0 0 "[ . 1 . 2]" 2
475 1 12 GLU HA 1 19 THR HA . . 3.770 2.185 1.999 2.504 . 0 0 "[ . 1 . 2]" 2
476 1 15 GLU HA 1 15 GLU HG3 . . 3.770 3.334 2.386 3.719 . 0 0 "[ . 1 . 2]" 2
477 1 20 PHE QE 1 29 HIS HB2 . . 4.110 2.459 2.075 2.664 . 0 0 "[ . 1 . 2]" 2
478 1 27 VAL HA 1 30 GLN HB2 . . 3.770 3.158 2.896 3.360 . 0 0 "[ . 1 . 2]" 2
479 1 27 VAL HA 1 30 GLN HG2 . . 4.910 4.660 4.465 4.788 . 0 0 "[ . 1 . 2]" 2
480 1 27 VAL HA 1 30 GLN HB3 . . 4.810 4.640 4.464 4.739 . 0 0 "[ . 1 . 2]" 2
481 1 20 PHE QE 1 26 LEU MD1 . . 3.380 2.562 2.185 2.823 . 0 0 "[ . 1 . 2]" 2
482 1 26 LEU HB3 1 26 LEU MD2 . . 3.610 2.300 2.195 2.455 . 0 0 "[ . 1 . 2]" 2
483 1 26 LEU HB2 1 26 LEU MD1 . . 3.670 2.372 2.240 2.498 . 0 0 "[ . 1 . 2]" 2
484 1 14 SER HA 1 17 ARG HD2 . . 4.700 3.396 2.857 3.868 . 0 0 "[ . 1 . 2]" 2
485 1 26 LEU MD1 1 27 VAL HA . . 3.900 3.887 3.791 3.903 0.003 18 0 "[ . 1 . 2]" 2
486 1 28 ILE HB 1 29 HIS HA . . 4.460 4.217 4.169 4.256 . 0 0 "[ . 1 . 2]" 2
487 1 29 HIS HA 1 31 ARG HB2 . . 4.380 4.126 4.089 4.204 . 0 0 "[ . 1 . 2]" 2
488 1 29 HIS HA 1 31 ARG H . . 4.050 3.678 3.569 3.809 . 0 0 "[ . 1 . 2]" 2
489 1 40 GLY HA3 1 41 PRO QD . . 3.400 2.740 1.993 3.398 . 0 0 "[ . 1 . 2]" 2
490 1 20 PHE QD 1 26 LEU HB2 . . 4.040 2.835 2.605 3.104 . 0 0 "[ . 1 . 2]" 2
491 1 9 LYS HA 1 9 LYS QG . . 3.610 2.652 2.196 3.339 . 0 0 "[ . 1 . 2]" 2
492 1 9 LYS HA 1 10 LEU H . . 3.120 2.453 2.145 2.971 . 0 0 "[ . 1 . 2]" 2
493 1 8 GLU H 1 8 GLU QB . . 3.430 2.547 2.167 3.008 . 0 0 "[ . 1 . 2]" 2
494 1 8 GLU H 1 8 GLU QG . . 4.180 3.042 1.914 4.176 . 0 0 "[ . 1 . 2]" 2
495 1 10 LEU H 1 10 LEU QB . . 3.230 2.594 2.243 3.151 . 0 0 "[ . 1 . 2]" 2
496 1 10 LEU HA 1 10 LEU QD . . 3.400 2.561 1.993 3.352 . 0 0 "[ . 1 . 2]" 2
497 1 10 LEU QB 1 10 LEU QD . . 2.700 1.864 1.783 1.986 . 0 0 "[ . 1 . 2]" 2
498 1 10 LEU QB 1 11 HIS H . . 3.690 2.751 2.273 3.147 . 0 0 "[ . 1 . 2]" 2
499 1 10 LEU QB 1 19 THR HB . . 3.500 2.970 2.471 3.498 . 0 0 "[ . 1 . 2]" 2
500 1 10 LEU QB 1 19 THR MG . . 3.730 3.336 2.983 3.685 . 0 0 "[ . 1 . 2]" 2
501 1 10 LEU QB 1 20 PHE H . . 4.770 3.390 2.967 3.809 . 0 0 "[ . 1 . 2]" 2
502 1 10 LEU QD 1 11 HIS H . . 4.270 3.448 2.510 4.271 0.001 20 0 "[ . 1 . 2]" 2
503 1 10 LEU QD 1 19 THR HB . . 3.730 3.020 2.004 3.483 . 0 0 "[ . 1 . 2]" 2
504 1 12 GLU H 1 12 GLU QB . . 3.470 2.834 2.314 3.110 . 0 0 "[ . 1 . 2]" 2
505 1 12 GLU QB 1 13 CYS H . . 4.160 2.504 2.267 2.754 . 0 0 "[ . 1 . 2]" 2
506 1 12 GLU QB 1 17 ARG HA . . 4.400 3.371 3.187 3.517 . 0 0 "[ . 1 . 2]" 2
507 1 12 GLU QB 1 19 THR MG . . 3.580 2.308 1.983 2.551 . 0 0 "[ . 1 . 2]" 2
508 1 12 GLU QB 1 26 LEU MD2 . . 5.120 4.462 3.977 4.944 . 0 0 "[ . 1 . 2]" 2
509 1 12 GLU QG 1 17 ARG QD . . 4.140 2.897 2.626 3.091 . 0 0 "[ . 1 . 2]" 2
510 1 13 CYS H 1 18 LYS QB . . 5.180 3.585 3.433 3.715 . 0 0 "[ . 1 . 2]" 2
511 1 13 CYS HB2 1 18 LYS QB . . 4.010 3.020 2.822 3.237 . 0 0 "[ . 1 . 2]" 2
512 1 13 CYS HB3 1 18 LYS QB . . 3.950 3.535 3.145 3.752 . 0 0 "[ . 1 . 2]" 2
513 1 14 SER HA 1 14 SER QB . . 2.640 2.380 2.284 2.480 . 0 0 "[ . 1 . 2]" 2
514 1 14 SER HA 1 17 ARG QD . . 4.120 2.374 2.019 2.733 . 0 0 "[ . 1 . 2]" 2
515 1 14 SER QB 1 15 GLU H . . 4.270 3.006 2.813 3.242 . 0 0 "[ . 1 . 2]" 2
516 1 15 GLU H 1 15 GLU QG . . 3.630 3.058 2.658 3.545 . 0 0 "[ . 1 . 2]" 2
517 1 15 GLU QG 1 33 HIS HB2 . . 4.710 3.574 2.928 4.463 . 0 0 "[ . 1 . 2]" 2
518 1 15 GLU QG 1 33 HIS HB3 . . 4.130 2.991 2.328 4.135 0.005 19 0 "[ . 1 . 2]" 2
519 1 15 GLU QG 1 33 HIS HD2 . . 4.300 3.725 3.178 4.217 . 0 0 "[ . 1 . 2]" 2
520 1 17 ARG H 1 17 ARG QB . . 3.600 3.349 3.308 3.379 . 0 0 "[ . 1 . 2]" 2
521 1 17 ARG H 1 17 ARG QD . . 3.800 3.173 2.806 3.516 . 0 0 "[ . 1 . 2]" 2
522 1 17 ARG QB 1 17 ARG QD . . 3.210 2.338 2.194 2.596 . 0 0 "[ . 1 . 2]" 2
523 1 18 LYS H 1 18 LYS QB . . 3.250 2.332 2.208 2.408 . 0 0 "[ . 1 . 2]" 2
524 1 18 LYS HA 1 18 LYS QG . . 3.490 2.325 2.166 2.440 . 0 0 "[ . 1 . 2]" 2
525 1 18 LYS HA 1 18 LYS QD . . 4.140 4.009 3.861 4.097 . 0 0 "[ . 1 . 2]" 2
526 1 18 LYS QB 1 19 THR H . . 3.750 3.535 2.921 3.687 . 0 0 "[ . 1 . 2]" 2
527 1 18 LYS QB 1 20 PHE HZ . . 3.900 2.877 2.586 3.067 . 0 0 "[ . 1 . 2]" 2
528 1 18 LYS QB 1 29 HIS HD2 . . 5.340 4.536 3.981 4.858 . 0 0 "[ . 1 . 2]" 2
529 1 18 LYS QB 1 29 HIS HE1 . . 5.040 4.045 3.717 4.355 . 0 0 "[ . 1 . 2]" 2
530 1 18 LYS QE 1 18 LYS QG . . 3.140 2.217 2.047 2.454 . 0 0 "[ . 1 . 2]" 2
531 1 18 LYS QG 1 19 THR H . . 3.860 2.752 2.467 3.547 . 0 0 "[ . 1 . 2]" 2
532 1 18 LYS QG 1 20 PHE QE . . 4.880 3.795 3.337 4.675 . 0 0 "[ . 1 . 2]" 2
533 1 18 LYS QD 1 19 THR H . . 5.130 4.731 4.441 5.144 0.014 20 0 "[ . 1 . 2]" 2
534 1 18 LYS QD 1 20 PHE QE . . 4.890 3.538 3.007 4.249 . 0 0 "[ . 1 . 2]" 2
535 1 18 LYS QD 1 20 PHE HZ . . 3.800 2.947 2.103 3.650 . 0 0 "[ . 1 . 2]" 2
536 1 18 LYS QD 1 29 HIS HE1 . . 3.690 3.221 2.716 3.597 . 0 0 "[ . 1 . 2]" 2
537 1 20 PHE HB2 1 25 GLN QB . . 4.430 3.722 3.512 3.941 . 0 0 "[ . 1 . 2]" 2
538 1 20 PHE HB3 1 25 GLN QB . . 3.440 2.637 2.459 2.773 . 0 0 "[ . 1 . 2]" 2
539 1 20 PHE QD 1 25 GLN QG . . 4.840 4.040 3.667 4.557 . 0 0 "[ . 1 . 2]" 2
540 1 20 PHE QE 1 25 GLN QB . . 4.690 3.777 3.594 3.967 . 0 0 "[ . 1 . 2]" 2
541 1 21 SER QB 1 22 PHE H . . 3.370 2.724 2.439 3.371 0.001 6 0 "[ . 1 . 2]" 2
542 1 21 SER QB 1 22 PHE QD . . 4.260 2.960 2.151 3.677 . 0 0 "[ . 1 . 2]" 2
543 1 21 SER QB 1 22 PHE QE . . 4.530 3.098 2.319 3.581 . 0 0 "[ . 1 . 2]" 2
544 1 21 SER QB 1 22 PHE HZ . . 4.500 4.033 3.675 4.386 . 0 0 "[ . 1 . 2]" 2
545 1 22 PHE H 1 25 GLN QB . . 4.190 3.133 2.899 3.335 . 0 0 "[ . 1 . 2]" 2
546 1 23 HIS QB 1 23 HIS HE1 . . 4.520 4.356 4.343 4.394 . 0 0 "[ . 1 . 2]" 2
547 1 25 GLN H 1 25 GLN QB . . 3.420 2.218 2.159 2.335 . 0 0 "[ . 1 . 2]" 2
548 1 25 GLN HA 1 25 GLN QG . . 3.310 2.379 2.203 2.602 . 0 0 "[ . 1 . 2]" 2
549 1 25 GLN HA 1 25 GLN QE . . 4.450 3.457 1.893 4.318 . 0 0 "[ . 1 . 2]" 2
550 1 25 GLN QB 1 26 LEU H . . 3.990 2.364 2.243 2.502 . 0 0 "[ . 1 . 2]" 2
551 1 25 GLN QB 1 26 LEU HA . . 5.230 3.732 3.687 3.781 . 0 0 "[ . 1 . 2]" 2
552 1 25 GLN QE 1 25 GLN QG . . 3.000 2.201 2.066 2.470 . 0 0 "[ . 1 . 2]" 2
553 1 25 GLN QG 1 28 ILE HB . . 5.160 4.728 4.406 4.906 . 0 0 "[ . 1 . 2]" 2
554 1 25 GLN QG 1 28 ILE MG . . 5.340 5.173 4.891 5.312 . 0 0 "[ . 1 . 2]" 2
555 1 25 GLN QG 1 28 ILE MD . . 4.250 3.264 2.918 3.522 . 0 0 "[ . 1 . 2]" 2
556 1 25 GLN QE 1 28 ILE MD . . 4.660 3.562 1.850 4.655 . 0 0 "[ . 1 . 2]" 2
557 1 29 HIS HE1 1 32 ILE QG . . 4.350 3.972 3.719 4.260 . 0 0 "[ . 1 . 2]" 2
558 1 32 ILE H 1 32 ILE QG . . 3.380 2.703 2.575 2.781 . 0 0 "[ . 1 . 2]" 2
559 1 32 ILE HA 1 32 ILE QG . . 3.420 3.286 3.274 3.293 . 0 0 "[ . 1 . 2]" 2
560 1 32 ILE QG 1 32 ILE MG . . 3.150 2.283 2.206 2.339 . 0 0 "[ . 1 . 2]" 2
561 1 32 ILE QG 1 33 HIS H . . 3.680 2.173 1.956 2.301 . 0 0 "[ . 1 . 2]" 2
562 1 32 ILE QG 1 33 HIS HD2 . . 5.130 3.325 3.118 3.525 . 0 0 "[ . 1 . 2]" 2
563 1 32 ILE QG 1 33 HIS HE1 . . 5.340 3.786 3.461 4.343 . 0 0 "[ . 1 . 2]" 2
564 1 34 THR H 1 35 GLY QA . . 5.340 4.637 3.750 5.075 . 0 0 "[ . 1 . 2]" 2
565 1 36 GLU H 1 36 GLU QB . . 3.660 2.532 2.175 3.012 . 0 0 "[ . 1 . 2]" 2
566 1 36 GLU H 1 36 GLU QG . . 4.470 3.070 1.878 4.155 . 0 0 "[ . 1 . 2]" 2
567 1 37 ASN QB 1 38 PRO QD . . 4.030 2.938 2.001 3.749 . 0 0 "[ . 1 . 2]" 2
568 1 40 GLY QA 1 41 PRO QD . . 2.920 1.960 1.906 2.023 . 0 0 "[ . 1 . 2]" 2
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