NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
463486 |
2yra   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yra
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 627
_Distance_constraint_stats_list.Viol_count 209
_Distance_constraint_stats_list.Viol_total 214.845
_Distance_constraint_stats_list.Viol_max 0.424
_Distance_constraint_stats_list.Viol_rms 0.0149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0514
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.001 0.001 3 0 "[ . 1 . 2]"
1 10 ASP 0.000 0.000 16 0 "[ . 1 . 2]"
1 11 LEU 0.006 0.003 13 0 "[ . 1 . 2]"
1 12 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ILE 0.407 0.114 20 0 "[ . 1 . 2]"
1 15 GLN 0.053 0.013 14 0 "[ . 1 . 2]"
1 16 ASN 0.035 0.008 11 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 0.002 0.002 3 0 "[ . 1 . 2]"
1 20 THR 0.002 0.002 6 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLU 0.003 0.002 7 0 "[ . 1 . 2]"
1 26 LEU 0.033 0.031 7 0 "[ . 1 . 2]"
1 27 VAL 0.001 0.001 12 0 "[ . 1 . 2]"
1 28 ARG 0.019 0.016 3 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ALA 0.006 0.004 19 0 "[ . 1 . 2]"
1 31 ARG 0.020 0.008 1 0 "[ . 1 . 2]"
1 32 ILE 0.002 0.002 3 0 "[ . 1 . 2]"
1 33 THR 0.113 0.041 7 0 "[ . 1 . 2]"
1 34 TYR 0.008 0.003 17 0 "[ . 1 . 2]"
1 35 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 CYS 0.004 0.004 15 0 "[ . 1 . 2]"
1 37 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 TYR 0.012 0.004 15 0 "[ . 1 . 2]"
1 41 ASP 0.007 0.003 15 0 "[ . 1 . 2]"
1 42 ILE 0.396 0.041 10 0 "[ . 1 . 2]"
1 43 VAL 0.079 0.041 10 0 "[ . 1 . 2]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 SER 0.013 0.004 1 0 "[ . 1 . 2]"
1 46 ASP 0.036 0.010 15 0 "[ . 1 . 2]"
1 47 THR 0.018 0.008 1 0 "[ . 1 . 2]"
1 48 LEU 0.122 0.012 15 0 "[ . 1 . 2]"
1 49 THR 0.006 0.004 16 0 "[ . 1 . 2]"
1 50 CYS 0.010 0.003 4 0 "[ . 1 . 2]"
1 51 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 TRP 0.001 0.001 3 0 "[ . 1 . 2]"
1 53 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 LEU 0.003 0.003 6 0 "[ . 1 . 2]"
1 55 SER 0.001 0.000 19 0 "[ . 1 . 2]"
1 56 TRP 0.004 0.002 4 0 "[ . 1 . 2]"
1 57 SER 0.007 0.004 16 0 "[ . 1 . 2]"
1 58 SER 0.062 0.010 2 0 "[ . 1 . 2]"
1 59 ASP 0.001 0.001 3 0 "[ . 1 . 2]"
1 60 PRO 0.008 0.005 4 0 "[ . 1 . 2]"
1 61 PRO 0.075 0.012 15 0 "[ . 1 . 2]"
1 62 PHE 9.215 0.424 4 0 "[ . 1 . 2]"
1 63 CYS 0.060 0.012 13 0 "[ . 1 . 2]"
1 64 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 LYS 0.111 0.041 18 0 "[ . 1 . 2]"
1 66 THR 0.113 0.105 19 0 "[ . 1 . 2]"
1 67 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 GLY 0.081 0.041 5 0 "[ . 1 . 2]"
1 71 PRO 0.081 0.041 5 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 17 GLY HA2 1 37 ASP H . . 3.780 3.696 3.557 3.775 . 0 0 "[ . 1 . 2]" 1
2 1 17 GLY HA3 1 37 ASP H . . 4.630 4.323 3.820 4.606 . 0 0 "[ . 1 . 2]" 1
3 1 10 ASP HB2 1 11 LEU H . . 4.130 3.516 2.565 4.067 . 0 0 "[ . 1 . 2]" 1
4 1 67 GLU H 1 67 GLU HB2 . . 3.820 2.888 2.284 3.719 . 0 0 "[ . 1 . 2]" 1
5 1 67 GLU H 1 67 GLU HB3 . . 3.820 3.182 2.432 3.788 . 0 0 "[ . 1 . 2]" 1
6 1 15 GLN H 1 15 GLN HB3 . . 3.630 3.365 2.616 3.630 0.000 18 0 "[ . 1 . 2]" 1
7 1 14 ILE HB 1 15 GLN H . . 3.970 3.824 3.723 3.907 . 0 0 "[ . 1 . 2]" 1
8 1 14 ILE MG 1 15 GLN H . . 4.350 3.928 3.662 4.057 . 0 0 "[ . 1 . 2]" 1
9 1 29 GLY H 1 30 ALA H . . 3.490 2.799 2.166 3.147 . 0 0 "[ . 1 . 2]" 1
10 1 30 ALA H 1 50 CYS HB3 . . 3.540 3.247 2.334 3.538 . 0 0 "[ . 1 . 2]" 1
11 1 30 ALA H 1 50 CYS HB2 . . 4.200 3.994 3.236 4.201 0.001 6 0 "[ . 1 . 2]" 1
12 1 41 ASP HB2 1 42 ILE H . . 3.960 3.736 2.659 3.953 . 0 0 "[ . 1 . 2]" 1
13 1 42 ILE H 1 42 ILE HG12 . . 4.410 3.695 3.437 3.993 . 0 0 "[ . 1 . 2]" 1
14 1 42 ILE H 1 42 ILE MG . . 3.970 3.751 3.698 3.768 . 0 0 "[ . 1 . 2]" 1
15 1 66 THR H 1 66 THR HB . . 3.650 3.127 2.403 3.654 0.004 6 0 "[ . 1 . 2]" 1
16 1 65 LYS HG2 1 66 THR H . . 4.410 3.228 2.385 4.205 . 0 0 "[ . 1 . 2]" 1
17 1 66 THR H 1 66 THR MG . . 3.840 3.005 1.948 3.825 . 0 0 "[ . 1 . 2]" 1
18 1 65 LYS HG3 1 66 THR H . . 4.410 3.284 2.498 4.406 . 0 0 "[ . 1 . 2]" 1
19 1 56 TRP H 1 56 TRP HD1 . . 3.670 2.949 2.522 3.275 . 0 0 "[ . 1 . 2]" 1
20 1 55 SER HB3 1 56 TRP H . . 4.180 3.511 3.115 4.158 . 0 0 "[ . 1 . 2]" 1
21 1 56 TRP H 1 56 TRP HB3 . . 3.770 3.601 3.563 3.648 . 0 0 "[ . 1 . 2]" 1
22 1 56 TRP H 1 56 TRP HB2 . . 3.160 2.450 2.321 2.599 . 0 0 "[ . 1 . 2]" 1
23 1 40 TYR HB3 1 41 ASP H . . 3.460 2.163 2.045 2.329 . 0 0 "[ . 1 . 2]" 1
24 1 62 PHE HA 1 63 CYS H . . 2.960 2.464 2.410 2.518 . 0 0 "[ . 1 . 2]" 1
25 1 62 PHE HB2 1 63 CYS H . . 3.500 2.311 2.176 2.449 . 0 0 "[ . 1 . 2]" 1
26 1 63 CYS H 1 63 CYS HB2 . . 3.430 2.728 2.606 2.820 . 0 0 "[ . 1 . 2]" 1
27 1 46 ASP H 1 46 ASP HB3 . . 3.850 2.710 2.207 3.543 . 0 0 "[ . 1 . 2]" 1
28 1 42 ILE MG 1 46 ASP H . . 4.480 3.701 3.305 4.017 . 0 0 "[ . 1 . 2]" 1
29 1 13 GLU HB3 1 14 ILE H . . 4.320 3.512 2.593 4.145 . 0 0 "[ . 1 . 2]" 1
30 1 52 TRP H 1 52 TRP HD1 . . 3.960 3.014 2.338 3.950 . 0 0 "[ . 1 . 2]" 1
31 1 52 TRP H 1 53 ASP H . . 4.090 2.602 2.490 2.741 . 0 0 "[ . 1 . 2]" 1
32 1 52 TRP H 1 52 TRP HB3 . . 3.670 2.932 2.280 3.591 . 0 0 "[ . 1 . 2]" 1
33 1 51 GLN HB3 1 52 TRP H . . 3.990 2.167 1.976 2.454 . 0 0 "[ . 1 . 2]" 1
34 1 13 GLU H 1 13 GLU HG3 . . 3.840 3.396 2.510 3.809 . 0 0 "[ . 1 . 2]" 1
35 1 39 GLY H 1 40 TYR H . . 3.520 2.235 1.854 2.578 . 0 0 "[ . 1 . 2]" 1
36 1 40 TYR H 1 40 TYR QD . . 3.420 2.409 2.125 3.243 . 0 0 "[ . 1 . 2]" 1
37 1 40 TYR H 1 40 TYR HB2 . . 3.390 2.398 2.307 2.520 . 0 0 "[ . 1 . 2]" 1
38 1 40 TYR H 1 40 TYR HB3 . . 3.920 3.630 3.572 3.708 . 0 0 "[ . 1 . 2]" 1
39 1 13 GLU HB2 1 14 ILE H . . 4.320 3.402 2.787 4.159 . 0 0 "[ . 1 . 2]" 1
40 1 18 TRP H 1 19 LYS H . . 4.400 4.375 4.347 4.396 . 0 0 "[ . 1 . 2]" 1
41 1 18 TRP H 1 35 GLN H . . 3.450 2.964 2.580 3.243 . 0 0 "[ . 1 . 2]" 1
42 1 18 TRP H 1 18 TRP HE3 . . 4.030 3.454 2.535 4.028 . 0 0 "[ . 1 . 2]" 1
43 1 18 TRP H 1 36 CYS HA . . 3.960 3.570 3.376 3.777 . 0 0 "[ . 1 . 2]" 1
44 1 14 ILE MG 1 18 TRP H . . 4.200 3.157 2.858 3.612 . 0 0 "[ . 1 . 2]" 1
45 1 18 TRP HB2 1 19 LYS H . . 3.910 2.479 2.087 2.772 . 0 0 "[ . 1 . 2]" 1
46 1 18 TRP HB3 1 19 LYS H . . 3.910 3.801 3.564 3.905 . 0 0 "[ . 1 . 2]" 1
47 1 19 LYS H 1 19 LYS HB2 . . 3.880 3.714 2.484 3.880 0.000 15 0 "[ . 1 . 2]" 1
48 1 28 ARG H 1 28 ARG QB . . 3.340 2.419 2.227 2.596 . 0 0 "[ . 1 . 2]" 1
49 1 27 VAL HB 1 28 ARG H . . 3.120 2.262 1.919 2.660 . 0 0 "[ . 1 . 2]" 1
50 1 28 ARG H 1 28 ARG HG2 . . 3.790 3.304 1.955 3.737 . 0 0 "[ . 1 . 2]" 1
51 1 28 ARG H 1 54 LEU MD2 . . 4.560 3.654 2.443 4.396 . 0 0 "[ . 1 . 2]" 1
52 1 8 CYS H 1 26 LEU HB2 . . 4.650 4.009 3.090 4.598 . 0 0 "[ . 1 . 2]" 1
53 1 8 CYS H 1 8 CYS QB . . 3.220 2.249 2.169 2.354 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS H 1 54 LEU MD2 . . 4.220 3.069 2.181 3.654 . 0 0 "[ . 1 . 2]" 1
55 1 34 TYR HB2 1 35 GLN H . . 4.750 4.374 4.178 4.489 . 0 0 "[ . 1 . 2]" 1
56 1 34 TYR HB3 1 35 GLN H . . 3.770 3.383 2.997 3.599 . 0 0 "[ . 1 . 2]" 1
57 1 35 GLN H 1 35 GLN HB2 . . 3.990 2.673 2.408 3.096 . 0 0 "[ . 1 . 2]" 1
58 1 35 GLN H 1 35 GLN HB3 . . 3.990 3.326 2.579 3.802 . 0 0 "[ . 1 . 2]" 1
59 1 8 CYS H 1 26 LEU HB3 . . 4.650 3.601 3.091 4.104 . 0 0 "[ . 1 . 2]" 1
60 1 53 ASP H 1 54 LEU H . . 3.440 2.675 2.453 2.875 . 0 0 "[ . 1 . 2]" 1
61 1 51 GLN HB2 1 53 ASP H . . 3.930 2.798 2.586 3.292 . 0 0 "[ . 1 . 2]" 1
62 1 51 GLN HB3 1 53 ASP H . . 3.930 2.640 2.430 2.878 . 0 0 "[ . 1 . 2]" 1
63 1 53 ASP H 1 53 ASP HB3 . . 3.970 3.134 2.446 3.683 . 0 0 "[ . 1 . 2]" 1
64 1 49 THR H 1 49 THR MG . . 4.440 3.864 3.814 3.983 . 0 0 "[ . 1 . 2]" 1
65 1 48 LEU HG 1 49 THR H . . 4.500 4.198 3.788 4.451 . 0 0 "[ . 1 . 2]" 1
66 1 8 CYS HA 1 9 SER H . . 2.870 2.346 2.279 2.489 . 0 0 "[ . 1 . 2]" 1
67 1 8 CYS QB 1 9 SER H . . 3.360 2.606 2.283 2.763 . 0 0 "[ . 1 . 2]" 1
68 1 20 THR H 1 32 ILE MG . . 3.980 2.734 2.325 3.369 . 0 0 "[ . 1 . 2]" 1
69 1 45 SER H 1 61 PRO HA . . 4.420 4.084 3.837 4.365 . 0 0 "[ . 1 . 2]" 1
70 1 49 THR H 1 57 SER H . . 3.850 3.547 3.084 3.854 0.004 16 0 "[ . 1 . 2]" 1
71 1 56 TRP HE3 1 57 SER H . . 3.940 3.281 2.854 3.681 . 0 0 "[ . 1 . 2]" 1
72 1 50 CYS HA 1 57 SER H . . 4.270 4.133 3.501 4.273 0.003 4 0 "[ . 1 . 2]" 1
73 1 56 TRP HB3 1 57 SER H . . 3.940 3.039 2.842 3.170 . 0 0 "[ . 1 . 2]" 1
74 1 51 GLN HG3 1 57 SER H . . 4.140 3.604 3.041 4.044 . 0 0 "[ . 1 . 2]" 1
75 1 55 SER H 1 55 SER HB3 . . 4.210 3.289 2.598 3.860 . 0 0 "[ . 1 . 2]" 1
76 1 28 ARG QB 1 29 GLY H . . 4.100 3.140 2.837 3.587 . 0 0 "[ . 1 . 2]" 1
77 1 29 GLY H 1 49 THR MG . . 4.170 3.272 2.823 3.699 . 0 0 "[ . 1 . 2]" 1
78 1 54 LEU H 1 55 SER H . . 3.290 2.773 2.631 2.848 . 0 0 "[ . 1 . 2]" 1
79 1 54 LEU H 1 54 LEU HA . . 2.870 2.279 2.273 2.287 . 0 0 "[ . 1 . 2]" 1
80 1 54 LEU H 1 54 LEU HG . . 3.640 2.868 2.662 3.005 . 0 0 "[ . 1 . 2]" 1
81 1 46 ASP H 1 47 THR H . . 3.040 2.788 2.660 2.973 . 0 0 "[ . 1 . 2]" 1
82 1 45 SER HA 1 47 THR H . . 4.180 3.790 3.454 4.043 . 0 0 "[ . 1 . 2]" 1
83 1 47 THR H 1 47 THR MG . . 4.040 3.839 3.792 3.884 . 0 0 "[ . 1 . 2]" 1
84 1 55 SER H 1 55 SER HB2 . . 4.210 2.873 2.613 3.793 . 0 0 "[ . 1 . 2]" 1
85 1 57 SER H 1 58 SER H . . 3.480 3.024 2.850 3.104 . 0 0 "[ . 1 . 2]" 1
86 1 56 TRP HA 1 58 SER H . . 4.350 4.217 4.074 4.310 . 0 0 "[ . 1 . 2]" 1
87 1 58 SER H 1 58 SER HB3 . . 4.000 3.558 3.078 4.007 0.007 7 0 "[ . 1 . 2]" 1
88 1 56 TRP HB3 1 58 SER H . . 3.360 2.979 2.764 3.161 . 0 0 "[ . 1 . 2]" 1
89 1 56 TRP HB2 1 58 SER H . . 3.930 3.679 3.447 3.890 . 0 0 "[ . 1 . 2]" 1
90 1 48 LEU HG 1 58 SER H . . 3.760 3.704 3.527 3.763 0.003 19 0 "[ . 1 . 2]" 1
91 1 48 LEU MD1 1 58 SER H . . 5.020 5.002 4.789 5.030 0.010 2 0 "[ . 1 . 2]" 1
92 1 48 LEU MD2 1 58 SER H . . 4.110 3.997 3.605 4.110 0.000 8 0 "[ . 1 . 2]" 1
93 1 43 VAL H 1 62 PHE H . . 3.620 2.553 2.300 2.779 . 0 0 "[ . 1 . 2]" 1
94 1 62 PHE H 1 62 PHE QD . . 4.290 3.067 2.829 3.335 . 0 0 "[ . 1 . 2]" 1
95 1 62 PHE H 1 62 PHE HB2 . . 3.500 3.847 3.739 3.924 0.424 4 0 "[ . 1 . 2]" 1
96 1 62 PHE H 1 62 PHE HB3 . . 3.500 3.612 3.552 3.677 0.177 2 0 "[ . 1 . 2]" 1
97 1 61 PRO HB2 1 62 PHE H . . 3.850 2.033 1.900 2.373 . 0 0 "[ . 1 . 2]" 1
98 1 61 PRO HB3 1 62 PHE H . . 3.850 3.196 3.145 3.337 . 0 0 "[ . 1 . 2]" 1
99 1 43 VAL HB 1 62 PHE H . . 3.750 3.527 3.136 3.752 0.002 17 0 "[ . 1 . 2]" 1
100 1 42 ILE MG 1 62 PHE H . . 3.900 2.791 2.596 2.981 . 0 0 "[ . 1 . 2]" 1
101 1 6 SER HA 1 7 GLY H . . 3.270 2.400 2.143 2.915 . 0 0 "[ . 1 . 2]" 1
102 1 7 GLY H 1 54 LEU MD1 . . 4.360 2.551 1.857 4.313 . 0 0 "[ . 1 . 2]" 1
103 1 32 ILE H 1 48 LEU H . . 3.810 2.823 2.261 3.388 . 0 0 "[ . 1 . 2]" 1
104 1 9 SER H 1 56 TRP HE1 . . 3.650 3.421 3.027 3.651 0.001 3 0 "[ . 1 . 2]" 1
105 1 11 LEU HG 1 56 TRP HE1 . . 4.820 2.903 2.451 4.667 . 0 0 "[ . 1 . 2]" 1
106 1 26 LEU MD1 1 56 TRP HE1 . . 5.220 3.933 3.217 4.830 . 0 0 "[ . 1 . 2]" 1
107 1 11 LEU MD1 1 56 TRP HE1 . . 4.290 3.541 2.899 4.047 . 0 0 "[ . 1 . 2]" 1
108 1 43 VAL H 1 43 VAL HB . . 3.420 2.618 2.551 2.695 . 0 0 "[ . 1 . 2]" 1
109 1 42 ILE MG 1 43 VAL H . . 3.520 2.240 2.048 2.413 . 0 0 "[ . 1 . 2]" 1
110 1 51 GLN H 1 55 SER H . . 4.310 3.144 2.732 3.418 . 0 0 "[ . 1 . 2]" 1
111 1 51 GLN H 1 56 TRP HA . . 4.150 3.474 3.166 3.745 . 0 0 "[ . 1 . 2]" 1
112 1 18 TRP HE1 1 20 THR MG . . 4.230 3.191 2.218 4.084 . 0 0 "[ . 1 . 2]" 1
113 1 40 TYR QD 1 65 LYS H . . 4.000 2.895 2.441 3.411 . 0 0 "[ . 1 . 2]" 1
114 1 40 TYR QE 1 65 LYS H . . 4.600 3.141 2.533 3.839 . 0 0 "[ . 1 . 2]" 1
115 1 65 LYS H 1 65 LYS HB3 . . 3.280 2.687 2.366 2.977 . 0 0 "[ . 1 . 2]" 1
116 1 50 CYS H 1 56 TRP HZ3 . . 3.970 3.265 2.947 3.824 . 0 0 "[ . 1 . 2]" 1
117 1 31 ARG HA 1 50 CYS H . . 4.390 4.164 3.731 4.392 0.002 20 0 "[ . 1 . 2]" 1
118 1 30 ALA H 1 50 CYS H . . 4.380 3.949 3.308 4.313 . 0 0 "[ . 1 . 2]" 1
119 1 50 CYS H 1 50 CYS HB3 . . 3.500 2.657 2.543 2.795 . 0 0 "[ . 1 . 2]" 1
120 1 34 TYR H 1 34 TYR HB3 . . 4.140 3.581 3.518 3.701 . 0 0 "[ . 1 . 2]" 1
121 1 16 ASN H 1 17 GLY H . . 3.270 2.780 2.583 2.997 . 0 0 "[ . 1 . 2]" 1
122 1 17 GLY H 1 18 TRP H . . 4.540 4.378 4.359 4.387 . 0 0 "[ . 1 . 2]" 1
123 1 15 GLN HA 1 17 GLY H . . 3.870 3.760 3.604 3.864 . 0 0 "[ . 1 . 2]" 1
124 1 16 ASN HA 1 17 GLY H . . 3.340 2.765 2.685 2.844 . 0 0 "[ . 1 . 2]" 1
125 1 14 ILE MG 1 17 GLY H . . 4.050 3.557 2.965 3.953 . 0 0 "[ . 1 . 2]" 1
126 1 32 ILE H 1 49 THR HA . . 4.360 4.093 3.519 4.356 . 0 0 "[ . 1 . 2]" 1
127 1 32 ILE H 1 32 ILE HG12 . . 4.420 3.415 2.271 4.166 . 0 0 "[ . 1 . 2]" 1
128 1 32 ILE H 1 48 LEU HB2 . . 4.390 3.432 3.166 3.935 . 0 0 "[ . 1 . 2]" 1
129 1 32 ILE H 1 32 ILE HG13 . . 4.420 3.214 2.521 4.178 . 0 0 "[ . 1 . 2]" 1
130 1 40 TYR HB3 1 64 GLU H . . 4.420 3.165 2.718 3.661 . 0 0 "[ . 1 . 2]" 1
131 1 43 VAL MG2 1 64 GLU H . . 4.230 3.623 3.204 4.015 . 0 0 "[ . 1 . 2]" 1
132 1 17 GLY HA2 1 18 TRP H . . 3.190 2.565 2.409 2.695 . 0 0 "[ . 1 . 2]" 1
133 1 17 GLY HA2 1 18 TRP HE3 . . 3.800 2.960 2.197 3.688 . 0 0 "[ . 1 . 2]" 1
134 1 17 GLY HA3 1 18 TRP H . . 3.130 2.561 2.437 2.728 . 0 0 "[ . 1 . 2]" 1
135 1 42 ILE MD 1 46 ASP HB2 . . 3.900 3.360 2.382 3.902 0.002 19 0 "[ . 1 . 2]" 1
136 1 42 ILE MD 1 61 PRO HG2 . . 3.800 3.529 3.164 3.689 . 0 0 "[ . 1 . 2]" 1
137 1 36 CYS H 1 42 ILE MD . . 4.010 3.552 3.162 3.932 . 0 0 "[ . 1 . 2]" 1
138 1 42 ILE MD 1 46 ASP HA . . 3.090 2.945 2.577 3.092 0.002 9 0 "[ . 1 . 2]" 1
139 1 34 TYR HB2 1 42 ILE MD . . 3.080 2.692 2.213 3.057 . 0 0 "[ . 1 . 2]" 1
140 1 34 TYR HB3 1 42 ILE MD . . 3.360 2.556 2.222 3.296 . 0 0 "[ . 1 . 2]" 1
141 1 42 ILE HB 1 42 ILE MD . . 3.090 2.540 2.359 2.631 . 0 0 "[ . 1 . 2]" 1
142 1 42 ILE MD 1 42 ILE MG . . 2.770 1.880 1.833 1.928 . 0 0 "[ . 1 . 2]" 1
143 1 32 ILE MD 1 56 TRP HZ2 . . 3.750 2.860 2.050 3.622 . 0 0 "[ . 1 . 2]" 1
144 1 32 ILE MD 1 56 TRP HH2 . . 3.520 2.364 1.865 2.889 . 0 0 "[ . 1 . 2]" 1
145 1 48 LEU HB3 1 56 TRP HE3 . . 3.340 2.417 2.051 2.547 . 0 0 "[ . 1 . 2]" 1
146 1 48 LEU H 1 48 LEU HB2 . . 3.630 2.481 2.339 2.605 . 0 0 "[ . 1 . 2]" 1
147 1 48 LEU HB2 1 56 TRP HE3 . . 4.060 3.926 3.591 4.062 0.002 4 0 "[ . 1 . 2]" 1
148 1 7 GLY HA2 1 8 CYS H . . 3.060 2.440 2.192 2.934 . 0 0 "[ . 1 . 2]" 1
149 1 7 GLY HA3 1 8 CYS H . . 3.060 2.722 2.255 3.048 . 0 0 "[ . 1 . 2]" 1
150 1 70 GLY HA2 1 71 PRO QD . . 3.300 2.440 2.012 3.341 0.041 5 0 "[ . 1 . 2]" 1
151 1 70 GLY HA3 1 71 PRO QD . . 3.300 2.257 1.957 2.703 . 0 0 "[ . 1 . 2]" 1
152 1 29 GLY HA2 1 49 THR MG . . 4.090 2.661 2.387 2.815 . 0 0 "[ . 1 . 2]" 1
153 1 41 ASP H 1 41 ASP HB2 . . 3.880 3.082 2.539 3.824 . 0 0 "[ . 1 . 2]" 1
154 1 41 ASP H 1 41 ASP HB3 . . 3.880 3.243 2.558 3.845 . 0 0 "[ . 1 . 2]" 1
155 1 41 ASP HB3 1 42 ILE H . . 3.960 3.348 2.546 3.955 . 0 0 "[ . 1 . 2]" 1
156 1 31 ARG QD 1 47 THR MG . . 3.290 2.238 1.860 3.044 . 0 0 "[ . 1 . 2]" 1
157 1 28 ARG QB 1 28 ARG HD3 . . 3.370 3.062 2.212 3.386 0.016 3 0 "[ . 1 . 2]" 1
158 1 28 ARG QB 1 28 ARG HD2 . . 3.370 2.390 2.119 3.279 . 0 0 "[ . 1 . 2]" 1
159 1 8 CYS QB 1 56 TRP HE1 . . 2.800 2.413 2.128 2.674 . 0 0 "[ . 1 . 2]" 1
160 1 8 CYS QB 1 56 TRP HZ2 . . 3.780 2.663 2.349 3.076 . 0 0 "[ . 1 . 2]" 1
161 1 11 LEU HB3 1 12 PRO HD2 . . 3.860 2.211 2.088 2.324 . 0 0 "[ . 1 . 2]" 1
162 1 44 GLY HA3 1 45 SER H . . 3.010 2.198 2.140 2.310 . 0 0 "[ . 1 . 2]" 1
163 1 43 VAL MG1 1 44 GLY HA3 . . 4.030 3.778 3.567 3.888 . 0 0 "[ . 1 . 2]" 1
164 1 44 GLY HA3 1 61 PRO HA . . 3.620 3.338 2.923 3.609 . 0 0 "[ . 1 . 2]" 1
165 1 44 GLY HA2 1 45 SER H . . 3.250 3.049 2.852 3.199 . 0 0 "[ . 1 . 2]" 1
166 1 43 VAL HA 1 44 GLY HA2 . . 4.470 4.352 4.345 4.369 . 0 0 "[ . 1 . 2]" 1
167 1 43 VAL MG1 1 44 GLY HA2 . . 3.800 3.592 3.438 3.703 . 0 0 "[ . 1 . 2]" 1
168 1 34 TYR H 1 34 TYR HB2 . . 3.650 2.352 2.275 2.575 . 0 0 "[ . 1 . 2]" 1
169 1 62 PHE HB3 1 63 CYS H . . 3.500 3.486 3.443 3.505 0.005 17 0 "[ . 1 . 2]" 1
170 1 63 CYS H 1 63 CYS HB3 . . 3.910 3.707 3.699 3.720 . 0 0 "[ . 1 . 2]" 1
171 1 36 CYS HB3 1 37 ASP H . . 3.730 2.223 2.176 2.288 . 0 0 "[ . 1 . 2]" 1
172 1 36 CYS H 1 36 CYS HB3 . . 3.790 3.732 3.690 3.781 . 0 0 "[ . 1 . 2]" 1
173 1 36 CYS HB3 1 40 TYR HB2 . . 3.210 3.015 2.738 3.201 . 0 0 "[ . 1 . 2]" 1
174 1 40 TYR QD 1 63 CYS HB3 . . 3.810 3.520 3.138 3.809 . 0 0 "[ . 1 . 2]" 1
175 1 40 TYR HB3 1 63 CYS HB3 . . 3.410 2.826 2.294 3.073 . 0 0 "[ . 1 . 2]" 1
176 1 36 CYS HB2 1 37 ASP H . . 3.870 3.376 3.243 3.464 . 0 0 "[ . 1 . 2]" 1
177 1 36 CYS H 1 36 CYS HB2 . . 3.270 2.589 2.512 2.722 . 0 0 "[ . 1 . 2]" 1
178 1 36 CYS HB2 1 40 TYR HB2 . . 3.670 3.331 3.070 3.546 . 0 0 "[ . 1 . 2]" 1
179 1 40 TYR HB2 1 63 CYS HB3 . . 3.680 3.334 2.963 3.594 . 0 0 "[ . 1 . 2]" 1
180 1 36 CYS HB3 1 40 TYR HB3 . . 3.840 3.759 3.607 3.844 0.004 15 0 "[ . 1 . 2]" 1
181 1 10 ASP H 1 10 ASP HB2 . . 3.660 3.026 2.341 3.598 . 0 0 "[ . 1 . 2]" 1
182 1 10 ASP HB3 1 11 LEU H . . 4.130 3.417 2.453 4.113 . 0 0 "[ . 1 . 2]" 1
183 1 10 ASP H 1 10 ASP HB3 . . 3.660 3.108 2.438 3.597 . 0 0 "[ . 1 . 2]" 1
184 1 42 ILE MD 1 46 ASP HB3 . . 3.900 3.213 2.341 3.910 0.010 15 0 "[ . 1 . 2]" 1
185 1 46 ASP H 1 46 ASP HB2 . . 3.850 3.427 2.722 3.596 . 0 0 "[ . 1 . 2]" 1
186 1 59 ASP H 1 59 ASP HB2 . . 3.570 2.994 2.186 3.570 . 0 0 "[ . 1 . 2]" 1
187 1 59 ASP H 1 59 ASP HB3 . . 3.570 2.991 2.182 3.564 . 0 0 "[ . 1 . 2]" 1
188 1 59 ASP HB3 1 60 PRO HD2 . . 3.720 2.735 2.000 3.664 . 0 0 "[ . 1 . 2]" 1
189 1 32 ILE H 1 32 ILE HB . . 3.560 2.656 2.494 2.948 . 0 0 "[ . 1 . 2]" 1
190 1 37 ASP H 1 37 ASP HB3 . . 3.660 3.531 3.499 3.591 . 0 0 "[ . 1 . 2]" 1
191 1 37 ASP HB3 1 40 TYR QD . . 3.890 3.538 2.874 3.856 . 0 0 "[ . 1 . 2]" 1
192 1 37 ASP H 1 37 ASP HB2 . . 3.320 2.291 2.192 2.886 . 0 0 "[ . 1 . 2]" 1
193 1 37 ASP HB2 1 40 TYR QD . . 3.650 3.183 2.171 3.564 . 0 0 "[ . 1 . 2]" 1
194 1 42 ILE H 1 42 ILE HB . . 3.010 2.433 2.337 2.478 . 0 0 "[ . 1 . 2]" 1
195 1 26 LEU HB3 1 26 LEU MD1 . . 3.440 2.494 2.400 2.636 . 0 0 "[ . 1 . 2]" 1
196 1 47 THR H 1 47 THR HB . . 3.300 2.629 2.522 2.724 . 0 0 "[ . 1 . 2]" 1
197 1 49 THR H 1 49 THR HB . . 3.380 2.719 2.565 2.999 . 0 0 "[ . 1 . 2]" 1
198 1 53 ASP H 1 53 ASP HB2 . . 3.970 2.601 2.279 3.633 . 0 0 "[ . 1 . 2]" 1
199 1 20 THR H 1 20 THR HB . . 3.910 3.795 3.499 3.912 0.002 6 0 "[ . 1 . 2]" 1
200 1 33 THR H 1 33 THR HB . . 3.210 2.660 2.536 2.828 . 0 0 "[ . 1 . 2]" 1
201 1 29 GLY H 1 50 CYS HB3 . . 3.260 2.270 1.899 2.876 . 0 0 "[ . 1 . 2]" 1
202 1 50 CYS HB2 1 56 TRP HZ3 . . 3.940 3.367 2.919 3.739 . 0 0 "[ . 1 . 2]" 1
203 1 50 CYS H 1 50 CYS HB2 . . 3.370 2.626 2.473 2.755 . 0 0 "[ . 1 . 2]" 1
204 1 66 THR HB 1 67 GLU H . . 3.870 3.243 2.177 3.865 . 0 0 "[ . 1 . 2]" 1
205 1 54 LEU HB2 1 54 LEU MD1 . . 3.170 2.321 2.187 2.457 . 0 0 "[ . 1 . 2]" 1
206 1 54 LEU HB3 1 54 LEU MD1 . . 3.170 2.337 2.215 2.452 . 0 0 "[ . 1 . 2]" 1
207 1 16 ASN HB2 1 16 ASN HD22 . . 4.010 3.681 3.434 4.009 . 0 0 "[ . 1 . 2]" 1
208 1 16 ASN HB2 1 63 CYS HB2 . . 3.930 3.102 2.344 3.881 . 0 0 "[ . 1 . 2]" 1
209 1 16 ASN HB3 1 16 ASN HD22 . . 4.010 3.674 3.437 3.987 . 0 0 "[ . 1 . 2]" 1
210 1 16 ASN HB3 1 63 CYS HB2 . . 3.930 3.349 2.241 3.931 0.001 6 0 "[ . 1 . 2]" 1
211 1 64 GLU QG 1 65 LYS H . . 3.810 2.701 2.097 3.641 . 0 0 "[ . 1 . 2]" 1
212 1 13 GLU H 1 13 GLU HG2 . . 3.840 2.679 1.979 3.795 . 0 0 "[ . 1 . 2]" 1
213 1 51 GLN H 1 51 GLN HG2 . . 3.690 3.427 3.096 3.673 . 0 0 "[ . 1 . 2]" 1
214 1 51 GLN H 1 51 GLN HG3 . . 3.350 2.523 2.261 2.968 . 0 0 "[ . 1 . 2]" 1
215 1 51 GLN HG3 1 57 SER HA . . 3.780 3.332 2.846 3.671 . 0 0 "[ . 1 . 2]" 1
216 1 19 LYS HB2 1 32 ILE MG . . 3.820 2.184 1.900 3.655 . 0 0 "[ . 1 . 2]" 1
217 1 19 LYS H 1 19 LYS HB3 . . 3.880 3.066 2.665 3.643 . 0 0 "[ . 1 . 2]" 1
218 1 19 LYS HB3 1 32 ILE MG . . 3.820 3.129 2.354 3.697 . 0 0 "[ . 1 . 2]" 1
219 1 31 ARG HB2 1 47 THR MG . . 4.220 3.213 1.944 4.152 . 0 0 "[ . 1 . 2]" 1
220 1 31 ARG HB3 1 47 THR MG . . 4.220 3.408 2.182 4.221 0.001 3 0 "[ . 1 . 2]" 1
221 1 15 GLN H 1 15 GLN QG . . 3.540 2.716 1.955 3.501 . 0 0 "[ . 1 . 2]" 1
222 1 64 GLU H 1 64 GLU HB2 . . 3.620 3.057 2.432 3.423 . 0 0 "[ . 1 . 2]" 1
223 1 64 GLU H 1 64 GLU HB3 . . 3.620 2.892 2.644 3.593 . 0 0 "[ . 1 . 2]" 1
224 1 42 ILE MG 1 61 PRO HB2 . . 3.990 1.916 1.815 2.025 . 0 0 "[ . 1 . 2]" 1
225 1 42 ILE MG 1 61 PRO HB3 . . 3.990 2.686 2.502 2.801 . 0 0 "[ . 1 . 2]" 1
226 1 43 VAL MG2 1 64 GLU HB2 . . 3.350 2.691 2.175 3.087 . 0 0 "[ . 1 . 2]" 1
227 1 55 SER HB2 1 56 TRP H . . 4.180 4.056 3.103 4.180 0.000 19 0 "[ . 1 . 2]" 1
228 1 12 PRO HB2 1 13 GLU H . . 3.950 2.829 2.155 3.437 . 0 0 "[ . 1 . 2]" 1
229 1 12 PRO HB3 1 13 GLU H . . 3.950 3.581 3.242 3.936 . 0 0 "[ . 1 . 2]" 1
230 1 58 SER H 1 58 SER HB2 . . 4.000 3.408 2.872 4.003 0.003 18 0 "[ . 1 . 2]" 1
231 1 58 SER HB2 1 59 ASP H . . 3.820 3.295 2.260 3.800 . 0 0 "[ . 1 . 2]" 1
232 1 58 SER HB3 1 59 ASP H . . 3.820 3.020 2.035 3.755 . 0 0 "[ . 1 . 2]" 1
233 1 65 LYS H 1 65 LYS HB2 . . 3.280 2.405 2.164 2.784 . 0 0 "[ . 1 . 2]" 1
234 1 56 TRP HB2 1 56 TRP HD1 . . 3.670 2.573 2.548 2.615 . 0 0 "[ . 1 . 2]" 1
235 1 56 TRP HB3 1 56 TRP HE3 . . 3.830 2.798 2.662 2.941 . 0 0 "[ . 1 . 2]" 1
236 1 38 PRO HA 1 39 GLY H . . 2.790 2.186 2.155 2.282 . 0 0 "[ . 1 . 2]" 1
237 1 38 PRO HA 1 40 TYR H . . 3.900 3.705 3.532 3.826 . 0 0 "[ . 1 . 2]" 1
238 1 9 SER H 1 9 SER QB . . 3.040 2.408 2.183 2.830 . 0 0 "[ . 1 . 2]" 1
239 1 9 SER QB 1 10 ASP H . . 3.240 2.835 2.377 3.230 . 0 0 "[ . 1 . 2]" 1
240 1 9 SER HA 1 9 SER QB . . 2.750 2.352 2.182 2.484 . 0 0 "[ . 1 . 2]" 1
241 1 51 GLN HB2 1 52 TRP H . . 3.990 3.439 3.137 3.675 . 0 0 "[ . 1 . 2]" 1
242 1 6 SER QB 1 54 LEU MD1 . . 3.650 2.924 1.958 3.636 . 0 0 "[ . 1 . 2]" 1
243 1 45 SER H 1 45 SER HB2 . . 3.660 2.631 2.274 3.626 . 0 0 "[ . 1 . 2]" 1
244 1 45 SER H 1 45 SER HB3 . . 3.660 3.255 2.644 3.653 . 0 0 "[ . 1 . 2]" 1
245 1 57 SER H 1 57 SER HB2 . . 4.050 2.357 2.199 2.577 . 0 0 "[ . 1 . 2]" 1
246 1 57 SER H 1 57 SER HB3 . . 4.050 2.864 2.580 3.594 . 0 0 "[ . 1 . 2]" 1
247 1 66 THR HA 1 67 GLU H . . 2.840 2.295 2.153 2.502 . 0 0 "[ . 1 . 2]" 1
248 1 13 GLU H 1 13 GLU HB2 . . 3.840 3.067 2.302 3.666 . 0 0 "[ . 1 . 2]" 1
249 1 13 GLU H 1 13 GLU HB3 . . 3.840 3.024 2.403 3.625 . 0 0 "[ . 1 . 2]" 1
250 1 43 VAL HA 1 44 GLY H . . 2.670 2.161 2.148 2.172 . 0 0 "[ . 1 . 2]" 1
251 1 19 LYS HD3 1 32 ILE MG . . 3.770 2.802 2.002 3.769 . 0 0 "[ . 1 . 2]" 1
252 1 61 PRO HA 1 62 PHE H . . 2.840 2.658 2.500 2.724 . 0 0 "[ . 1 . 2]" 1
253 1 42 ILE MG 1 61 PRO HA . . 4.480 3.981 3.750 4.172 . 0 0 "[ . 1 . 2]" 1
254 1 12 PRO HA 1 13 GLU H . . 2.720 2.337 2.164 2.600 . 0 0 "[ . 1 . 2]" 1
255 1 15 GLN H 1 15 GLN HB2 . . 3.630 2.668 2.239 3.643 0.013 14 0 "[ . 1 . 2]" 1
256 1 42 ILE HG12 1 43 VAL H . . 4.110 4.083 3.834 4.151 0.041 10 0 "[ . 1 . 2]" 1
257 1 42 ILE H 1 42 ILE HG13 . . 3.750 2.720 2.456 2.914 . 0 0 "[ . 1 . 2]" 1
258 1 20 THR HA 1 21 THR H . . 3.100 2.246 2.141 2.799 . 0 0 "[ . 1 . 2]" 1
259 1 60 PRO HA 1 61 PRO HD2 . . 3.050 2.189 2.140 2.250 . 0 0 "[ . 1 . 2]" 1
260 1 52 TRP H 1 52 TRP HB2 . . 3.670 3.230 2.271 3.602 . 0 0 "[ . 1 . 2]" 1
261 1 32 ILE HG12 1 32 ILE MG . . 3.440 2.627 2.119 3.199 . 0 0 "[ . 1 . 2]" 1
262 1 28 ARG HA 1 28 ARG HG2 . . 4.070 2.611 2.259 3.643 . 0 0 "[ . 1 . 2]" 1
263 1 28 ARG H 1 28 ARG HG3 . . 3.790 2.503 2.009 3.636 . 0 0 "[ . 1 . 2]" 1
264 1 28 ARG HA 1 28 ARG HG3 . . 4.070 3.093 2.718 3.920 . 0 0 "[ . 1 . 2]" 1
265 1 28 ARG HG3 1 54 LEU MD2 . . 4.030 2.885 2.047 4.033 0.003 6 0 "[ . 1 . 2]" 1
266 1 42 ILE HA 1 43 VAL H . . 2.700 2.200 2.172 2.278 . 0 0 "[ . 1 . 2]" 1
267 1 42 ILE HA 1 63 CYS HA . . 2.800 2.800 2.787 2.812 0.012 13 0 "[ . 1 . 2]" 1
268 1 42 ILE HA 1 42 ILE HG12 . . 3.180 2.372 2.225 2.475 . 0 0 "[ . 1 . 2]" 1
269 1 42 ILE HA 1 42 ILE HG13 . . 3.660 3.064 2.784 3.228 . 0 0 "[ . 1 . 2]" 1
270 1 42 ILE HA 1 42 ILE MD . . 3.760 3.705 3.579 3.796 0.036 15 0 "[ . 1 . 2]" 1
271 1 28 ARG HD3 1 52 TRP HA . . 3.890 2.659 1.999 3.672 . 0 0 "[ . 1 . 2]" 1
272 1 28 ARG HD2 1 52 TRP HA . . 3.890 2.868 2.007 3.878 . 0 0 "[ . 1 . 2]" 1
273 1 31 ARG HA 1 31 ARG HG2 . . 3.920 3.078 2.317 3.918 . 0 0 "[ . 1 . 2]" 1
274 1 31 ARG HG2 1 47 THR MG . . 4.290 3.069 1.852 4.264 . 0 0 "[ . 1 . 2]" 1
275 1 31 ARG HG3 1 47 THR MG . . 4.290 3.043 1.869 4.196 . 0 0 "[ . 1 . 2]" 1
276 1 31 ARG HA 1 31 ARG HG3 . . 3.920 3.235 2.388 3.739 . 0 0 "[ . 1 . 2]" 1
277 1 48 LEU MD2 1 61 PRO HG3 . . 4.480 4.198 4.120 4.305 . 0 0 "[ . 1 . 2]" 1
278 1 42 ILE MD 1 61 PRO HG3 . . 3.800 3.658 3.271 3.790 . 0 0 "[ . 1 . 2]" 1
279 1 48 LEU MD2 1 61 PRO HG2 . . 4.480 4.482 4.473 4.492 0.012 15 0 "[ . 1 . 2]" 1
280 1 11 LEU H 1 11 LEU HG . . 4.100 2.861 2.153 3.995 . 0 0 "[ . 1 . 2]" 1
281 1 14 ILE H 1 14 ILE HG12 . . 4.590 4.293 4.189 4.484 . 0 0 "[ . 1 . 2]" 1
282 1 14 ILE HG13 1 14 ILE MG . . 3.600 3.154 3.133 3.184 . 0 0 "[ . 1 . 2]" 1
283 1 14 ILE H 1 14 ILE HG13 . . 4.590 4.492 4.458 4.524 . 0 0 "[ . 1 . 2]" 1
284 1 34 TYR QE 1 48 LEU MD2 . . 3.470 2.321 1.854 2.675 . 0 0 "[ . 1 . 2]" 1
285 1 48 LEU MD2 1 60 PRO HA . . 3.020 2.015 1.845 2.233 . 0 0 "[ . 1 . 2]" 1
286 1 48 LEU MD2 1 60 PRO HD3 . . 4.080 3.694 3.341 3.890 . 0 0 "[ . 1 . 2]" 1
287 1 48 LEU MD2 1 56 TRP HB3 . . 3.590 3.133 2.810 3.504 . 0 0 "[ . 1 . 2]" 1
288 1 48 LEU MD2 1 61 PRO HD2 . . 3.890 2.575 2.510 2.734 . 0 0 "[ . 1 . 2]" 1
289 1 48 LEU HB3 1 48 LEU MD2 . . 3.200 2.311 2.131 2.441 . 0 0 "[ . 1 . 2]" 1
290 1 48 LEU MD2 1 61 PRO HD3 . . 3.890 2.676 2.495 2.879 . 0 0 "[ . 1 . 2]" 1
291 1 48 LEU HB2 1 48 LEU MD2 . . 3.290 2.318 2.213 2.485 . 0 0 "[ . 1 . 2]" 1
292 1 11 LEU MD1 1 48 LEU MD2 . . 3.160 2.570 2.077 3.066 . 0 0 "[ . 1 . 2]" 1
293 1 27 VAL HA 1 28 ARG H . . 3.040 2.470 2.293 2.648 . 0 0 "[ . 1 . 2]" 1
294 1 27 VAL HA 1 27 VAL HB . . 2.990 2.459 2.428 2.488 . 0 0 "[ . 1 . 2]" 1
295 1 54 LEU HA 1 54 LEU HG . . 3.980 3.249 3.058 3.441 . 0 0 "[ . 1 . 2]" 1
296 1 26 LEU H 1 26 LEU HG . . 3.480 2.314 2.035 2.653 . 0 0 "[ . 1 . 2]" 1
297 1 26 LEU H 1 26 LEU MD1 . . 3.710 3.507 3.146 3.741 0.031 7 0 "[ . 1 . 2]" 1
298 1 11 LEU H 1 26 LEU MD1 . . 4.250 3.620 2.994 4.179 . 0 0 "[ . 1 . 2]" 1
299 1 26 LEU MD1 1 56 TRP HZ2 . . 3.220 2.599 1.909 3.147 . 0 0 "[ . 1 . 2]" 1
300 1 26 LEU HB2 1 26 LEU MD1 . . 3.440 2.186 2.123 2.300 . 0 0 "[ . 1 . 2]" 1
301 1 26 LEU MD1 1 32 ILE MD . . 3.640 3.170 2.180 3.616 . 0 0 "[ . 1 . 2]" 1
302 1 14 ILE HA 1 14 ILE MD . . 3.920 3.615 3.552 3.718 . 0 0 "[ . 1 . 2]" 1
303 1 9 SER HA 1 10 ASP H . . 2.650 2.277 2.169 2.442 . 0 0 "[ . 1 . 2]" 1
304 1 28 ARG HA 1 29 GLY H . . 2.780 2.174 2.145 2.245 . 0 0 "[ . 1 . 2]" 1
305 1 28 ARG HA 1 30 ALA H . . 3.880 3.573 3.417 3.773 . 0 0 "[ . 1 . 2]" 1
306 1 28 ARG HA 1 50 CYS HB3 . . 3.630 2.313 2.047 3.043 . 0 0 "[ . 1 . 2]" 1
307 1 14 ILE HA 1 15 GLN H . . 2.590 2.256 2.203 2.301 . 0 0 "[ . 1 . 2]" 1
308 1 14 ILE HA 1 14 ILE HB . . 3.000 2.360 2.331 2.442 . 0 0 "[ . 1 . 2]" 1
309 1 14 ILE HA 1 14 ILE HG12 . . 3.920 3.500 3.383 3.569 . 0 0 "[ . 1 . 2]" 1
310 1 14 ILE HA 1 14 ILE HG13 . . 3.920 2.513 2.339 2.596 . 0 0 "[ . 1 . 2]" 1
311 1 45 SER HA 1 46 ASP H . . 2.730 2.173 2.143 2.263 . 0 0 "[ . 1 . 2]" 1
312 1 58 SER HA 1 59 ASP H . . 2.980 2.476 2.298 2.639 . 0 0 "[ . 1 . 2]" 1
313 1 65 LYS HA 1 65 LYS HG2 . . 3.810 3.024 2.207 3.740 . 0 0 "[ . 1 . 2]" 1
314 1 65 LYS HA 1 66 THR H . . 2.720 2.171 2.139 2.241 . 0 0 "[ . 1 . 2]" 1
315 1 40 TYR QD 1 65 LYS HA . . 3.410 2.789 2.114 3.271 . 0 0 "[ . 1 . 2]" 1
316 1 40 TYR HA 1 65 LYS HA . . 2.800 2.730 2.262 2.802 0.002 16 0 "[ . 1 . 2]" 1
317 1 65 LYS HA 1 65 LYS HG3 . . 3.810 2.638 2.269 3.553 . 0 0 "[ . 1 . 2]" 1
318 1 19 LYS H 1 19 LYS HG2 . . 4.050 2.730 1.968 3.861 . 0 0 "[ . 1 . 2]" 1
319 1 19 LYS H 1 19 LYS HG3 . . 4.050 2.858 1.967 3.704 . 0 0 "[ . 1 . 2]" 1
320 1 48 LEU H 1 48 LEU MD1 . . 3.710 2.497 2.258 2.631 . 0 0 "[ . 1 . 2]" 1
321 1 34 TYR QD 1 48 LEU MD1 . . 3.600 2.854 2.226 3.232 . 0 0 "[ . 1 . 2]" 1
322 1 34 TYR QE 1 48 LEU MD1 . . 3.380 2.897 2.316 3.363 . 0 0 "[ . 1 . 2]" 1
323 1 48 LEU HA 1 48 LEU MD1 . . 3.340 2.677 2.493 2.835 . 0 0 "[ . 1 . 2]" 1
324 1 48 LEU MD1 1 60 PRO HA . . 3.150 3.067 2.893 3.155 0.005 4 0 "[ . 1 . 2]" 1
325 1 45 SER HB2 1 48 LEU MD1 . . 3.860 3.168 2.156 3.847 . 0 0 "[ . 1 . 2]" 1
326 1 45 SER HB3 1 48 LEU MD1 . . 3.860 2.733 1.955 3.859 . 0 0 "[ . 1 . 2]" 1
327 1 48 LEU MD1 1 61 PRO HD2 . . 3.440 2.676 2.171 2.888 . 0 0 "[ . 1 . 2]" 1
328 1 48 LEU MD1 1 61 PRO HD3 . . 3.440 1.984 1.805 2.152 . 0 0 "[ . 1 . 2]" 1
329 1 48 LEU HB2 1 48 LEU MD1 . . 3.320 2.301 2.237 2.363 . 0 0 "[ . 1 . 2]" 1
330 1 68 GLU HA 1 68 GLU QG . . 3.620 2.618 2.160 3.417 . 0 0 "[ . 1 . 2]" 1
331 1 51 GLN HA 1 52 TRP H . . 3.050 2.529 2.391 2.631 . 0 0 "[ . 1 . 2]" 1
332 1 51 GLN HA 1 51 GLN HG3 . . 3.720 3.192 2.890 3.445 . 0 0 "[ . 1 . 2]" 1
333 1 51 GLN HA 1 51 GLN HG2 . . 3.260 2.411 2.174 2.598 . 0 0 "[ . 1 . 2]" 1
334 1 54 LEU HA 1 54 LEU MD1 . . 3.940 3.879 3.814 3.940 . 15 0 "[ . 1 . 2]" 1
335 1 67 GLU HA 1 68 GLU H . . 2.990 2.281 2.139 2.843 . 0 0 "[ . 1 . 2]" 1
336 1 15 GLN HA 1 16 ASN H . . 2.640 2.190 2.144 2.251 . 0 0 "[ . 1 . 2]" 1
337 1 15 GLN HA 1 16 ASN HA . . 4.390 4.384 4.368 4.398 0.008 11 0 "[ . 1 . 2]" 1
338 1 15 GLN HA 1 15 GLN QG . . 3.420 2.696 2.160 3.339 . 0 0 "[ . 1 . 2]" 1
339 1 55 SER HA 1 56 TRP H . . 2.720 2.219 2.141 2.349 . 0 0 "[ . 1 . 2]" 1
340 1 13 GLU HA 1 14 ILE H . . 2.680 2.242 2.172 2.334 . 0 0 "[ . 1 . 2]" 1
341 1 26 LEU H 1 26 LEU MD2 . . 3.780 3.519 3.026 3.774 . 0 0 "[ . 1 . 2]" 1
342 1 26 LEU MD2 1 56 TRP HZ2 . . 3.610 2.548 2.016 3.432 . 0 0 "[ . 1 . 2]" 1
343 1 26 LEU MD2 1 56 TRP HH2 . . 3.280 2.598 2.139 3.204 . 0 0 "[ . 1 . 2]" 1
344 1 26 LEU HA 1 26 LEU MD2 . . 2.680 2.171 1.977 2.577 . 0 0 "[ . 1 . 2]" 1
345 1 26 LEU HB2 1 26 LEU MD2 . . 3.570 3.173 3.121 3.193 . 0 0 "[ . 1 . 2]" 1
346 1 16 ASN H 1 16 ASN HA . . 2.860 2.278 2.274 2.294 . 0 0 "[ . 1 . 2]" 1
347 1 7 GLY HA3 1 54 LEU MD2 . . 3.950 3.380 3.147 3.857 . 0 0 "[ . 1 . 2]" 1
348 1 54 LEU HB2 1 54 LEU MD2 . . 3.640 3.188 3.174 3.195 . 0 0 "[ . 1 . 2]" 1
349 1 54 LEU H 1 54 LEU MD2 . . 3.260 2.724 2.320 3.093 . 0 0 "[ . 1 . 2]" 1
350 1 7 GLY HA2 1 54 LEU MD2 . . 3.950 2.031 1.870 2.425 . 0 0 "[ . 1 . 2]" 1
351 1 54 LEU HA 1 54 LEU MD2 . . 2.740 2.117 1.978 2.308 . 0 0 "[ . 1 . 2]" 1
352 1 28 ARG HG2 1 54 LEU MD2 . . 4.030 2.971 2.144 3.981 . 0 0 "[ . 1 . 2]" 1
353 1 54 LEU HB3 1 54 LEU MD2 . . 3.640 2.361 2.271 2.437 . 0 0 "[ . 1 . 2]" 1
354 1 11 LEU MD2 1 56 TRP HE1 . . 4.290 2.857 2.105 3.619 . 0 0 "[ . 1 . 2]" 1
355 1 25 GLU HA 1 26 LEU H . . 3.030 2.223 2.139 2.840 . 0 0 "[ . 1 . 2]" 1
356 1 25 GLU HA 1 25 GLU QG . . 3.380 2.475 2.159 3.032 . 0 0 "[ . 1 . 2]" 1
357 1 25 GLU HA 1 26 LEU HG . . 4.250 3.942 3.609 4.252 0.002 7 0 "[ . 1 . 2]" 1
358 1 10 ASP HA 1 11 LEU H . . 2.620 2.248 2.139 2.400 . 0 0 "[ . 1 . 2]" 1
359 1 10 ASP HA 1 26 LEU MD1 . . 3.070 2.613 2.185 3.022 . 0 0 "[ . 1 . 2]" 1
360 1 10 ASP HA 1 56 TRP HZ2 . . 5.090 4.757 4.138 5.090 . 16 0 "[ . 1 . 2]" 1
361 1 48 LEU HA 1 58 SER H . . 5.500 4.917 4.504 5.281 . 0 0 "[ . 1 . 2]" 1
362 1 48 LEU HA 1 49 THR H . . 2.880 2.159 2.138 2.264 . 0 0 "[ . 1 . 2]" 1
363 1 50 CYS HA 1 51 GLN H . . 2.870 2.153 2.139 2.206 . 0 0 "[ . 1 . 2]" 1
364 1 24 THR HA 1 24 THR MG . . 3.340 2.399 2.116 3.207 . 0 0 "[ . 1 . 2]" 1
365 1 27 VAL MG1 1 28 ARG H . . 3.810 3.626 3.470 3.778 . 0 0 "[ . 1 . 2]" 1
366 1 27 VAL H 1 27 VAL MG1 . . 3.010 2.767 2.323 3.003 . 0 0 "[ . 1 . 2]" 1
367 1 27 VAL HA 1 27 VAL MG1 . . 2.830 2.317 2.228 2.416 . 0 0 "[ . 1 . 2]" 1
368 1 25 GLU HB2 1 27 VAL MG1 . . 3.500 3.112 2.114 3.501 0.001 12 0 "[ . 1 . 2]" 1
369 1 25 GLU HB3 1 27 VAL MG1 . . 3.500 2.728 1.961 3.286 . 0 0 "[ . 1 . 2]" 1
370 1 48 LEU HA 1 48 LEU HG . . 3.450 2.533 2.398 2.596 . 0 0 "[ . 1 . 2]" 1
371 1 46 ASP HA 1 61 PRO HG3 . . 4.160 2.649 2.153 2.968 . 0 0 "[ . 1 . 2]" 1
372 1 50 CYS HA 1 56 TRP HE3 . . 3.680 3.377 3.099 3.648 . 0 0 "[ . 1 . 2]" 1
373 1 34 TYR H 1 46 ASP HA . . 4.800 4.415 3.933 4.698 . 0 0 "[ . 1 . 2]" 1
374 1 46 ASP HA 1 61 PRO HG2 . . 4.160 3.933 3.556 4.163 0.003 4 0 "[ . 1 . 2]" 1
375 1 66 THR MG 1 67 GLU H . . 3.890 2.917 1.804 3.860 . 0 0 "[ . 1 . 2]" 1
376 1 66 THR HA 1 66 THR MG . . 3.070 2.330 2.179 3.175 0.105 19 0 "[ . 1 . 2]" 1
377 1 33 THR MG 1 34 TYR H . . 3.390 2.681 2.008 3.332 . 0 0 "[ . 1 . 2]" 1
378 1 33 THR HA 1 33 THR MG . . 3.150 2.465 2.239 3.191 0.041 7 0 "[ . 1 . 2]" 1
379 1 20 THR H 1 20 THR MG . . 3.640 3.059 2.327 3.633 . 0 0 "[ . 1 . 2]" 1
380 1 18 TRP HD1 1 20 THR MG . . 3.770 2.663 2.194 3.573 . 0 0 "[ . 1 . 2]" 1
381 1 20 THR HA 1 20 THR MG . . 3.340 2.403 2.010 3.206 . 0 0 "[ . 1 . 2]" 1
382 1 35 GLN HA 1 36 CYS H . . 2.700 2.173 2.141 2.238 . 0 0 "[ . 1 . 2]" 1
383 1 35 GLN HA 1 35 GLN HG2 . . 3.900 3.063 2.367 3.808 . 0 0 "[ . 1 . 2]" 1
384 1 35 GLN HA 1 35 GLN HG3 . . 3.900 2.926 2.194 3.745 . 0 0 "[ . 1 . 2]" 1
385 1 35 GLN HA 1 42 ILE MD . . 3.920 3.128 2.685 3.537 . 0 0 "[ . 1 . 2]" 1
386 1 43 VAL MG1 1 44 GLY H . . 3.410 2.992 2.847 3.149 . 0 0 "[ . 1 . 2]" 1
387 1 49 THR MG 1 50 CYS H . . 3.210 1.934 1.849 2.053 . 0 0 "[ . 1 . 2]" 1
388 1 49 THR HA 1 49 THR MG . . 3.140 2.258 2.072 2.352 . 0 0 "[ . 1 . 2]" 1
389 1 29 GLY HA3 1 49 THR MG . . 4.090 3.974 3.715 4.086 . 0 0 "[ . 1 . 2]" 1
390 1 43 VAL H 1 43 VAL MG1 . . 3.960 3.842 3.812 3.869 . 0 0 "[ . 1 . 2]" 1
391 1 43 VAL MG1 1 62 PHE QE . . 3.950 2.661 2.348 2.864 . 0 0 "[ . 1 . 2]" 1
392 1 43 VAL HA 1 43 VAL MG1 . . 2.960 2.365 2.290 2.441 . 0 0 "[ . 1 . 2]" 1
393 1 21 THR H 1 21 THR MG . . 3.780 2.796 1.926 3.763 . 0 0 "[ . 1 . 2]" 1
394 1 21 THR MG 1 32 ILE MG . . 3.850 3.045 2.115 3.779 . 0 0 "[ . 1 . 2]" 1
395 1 26 LEU HA 1 26 LEU HG . . 3.960 2.993 2.730 3.231 . 0 0 "[ . 1 . 2]" 1
396 1 26 LEU HA 1 27 VAL H . . 3.040 2.288 2.147 2.717 . 0 0 "[ . 1 . 2]" 1
397 1 43 VAL H 1 43 VAL MG2 . . 3.280 2.671 2.542 2.965 . 0 0 "[ . 1 . 2]" 1
398 1 43 VAL HA 1 43 VAL MG2 . . 3.040 2.405 2.287 2.469 . 0 0 "[ . 1 . 2]" 1
399 1 43 VAL MG2 1 64 GLU QG . . 3.710 3.401 2.225 3.708 . 0 0 "[ . 1 . 2]" 1
400 1 43 VAL MG2 1 64 GLU HB3 . . 3.350 2.667 2.025 3.335 . 0 0 "[ . 1 . 2]" 1
401 1 47 THR MG 1 48 LEU H . . 3.550 2.393 2.026 2.784 . 0 0 "[ . 1 . 2]" 1
402 1 32 ILE H 1 47 THR MG . . 3.960 3.421 2.665 3.933 . 0 0 "[ . 1 . 2]" 1
403 1 47 THR HA 1 47 THR MG . . 3.040 2.313 2.186 2.401 . 0 0 "[ . 1 . 2]" 1
404 1 30 ALA HA 1 31 ARG H . . 2.770 2.215 2.147 2.387 . 0 0 "[ . 1 . 2]" 1
405 1 30 ALA MB 1 31 ARG H . . 3.480 2.888 2.483 3.142 . 0 0 "[ . 1 . 2]" 1
406 1 30 ALA H 1 30 ALA MB . . 2.870 2.182 2.029 2.250 . 0 0 "[ . 1 . 2]" 1
407 1 27 VAL H 1 30 ALA MB . . 3.250 2.375 1.902 2.844 . 0 0 "[ . 1 . 2]" 1
408 1 30 ALA MB 1 56 TRP HH2 . . 4.030 3.226 2.707 4.018 . 0 0 "[ . 1 . 2]" 1
409 1 26 LEU HA 1 30 ALA MB . . 3.340 2.684 2.109 3.061 . 0 0 "[ . 1 . 2]" 1
410 1 30 ALA MB 1 50 CYS HB3 . . 3.890 3.580 3.085 3.891 0.001 11 0 "[ . 1 . 2]" 1
411 1 28 ARG HA 1 30 ALA MB . . 4.570 4.452 4.303 4.564 . 0 0 "[ . 1 . 2]" 1
412 1 30 ALA MB 1 50 CYS HB2 . . 3.780 3.256 2.741 3.773 . 0 0 "[ . 1 . 2]" 1
413 1 11 LEU HA 1 12 PRO HD3 . . 2.890 2.274 2.260 2.290 . 0 0 "[ . 1 . 2]" 1
414 1 11 LEU HA 1 11 LEU HG . . 3.820 2.891 2.681 3.701 . 0 0 "[ . 1 . 2]" 1
415 1 32 ILE MG 1 33 THR H . . 3.300 2.148 1.890 2.551 . 0 0 "[ . 1 . 2]" 1
416 1 19 LYS HD2 1 32 ILE MG . . 3.770 2.983 2.088 3.766 . 0 0 "[ . 1 . 2]" 1
417 1 32 ILE HG13 1 32 ILE MG . . 3.440 2.868 2.308 3.203 . 0 0 "[ . 1 . 2]" 1
418 1 32 ILE MG 1 34 TYR QD . . 3.830 3.408 2.730 3.829 . 0 0 "[ . 1 . 2]" 1
419 1 32 ILE MG 1 34 TYR QE . . 3.620 3.040 2.535 3.390 . 0 0 "[ . 1 . 2]" 1
420 1 32 ILE HA 1 32 ILE MG . . 3.240 2.338 2.157 2.470 . 0 0 "[ . 1 . 2]" 1
421 1 26 LEU MD2 1 32 ILE MG . . 5.080 4.190 3.477 4.626 . 0 0 "[ . 1 . 2]" 1
422 1 37 ASP HA 1 38 PRO HD2 . . 3.140 2.476 2.392 2.526 . 0 0 "[ . 1 . 2]" 1
423 1 37 ASP HB3 1 38 PRO HD2 . . 3.670 2.019 1.994 2.106 . 0 0 "[ . 1 . 2]" 1
424 1 37 ASP HA 1 38 PRO HD3 . . 3.140 2.330 2.294 2.355 . 0 0 "[ . 1 . 2]" 1
425 1 37 ASP HB3 1 38 PRO HD3 . . 3.670 3.460 3.372 3.537 . 0 0 "[ . 1 . 2]" 1
426 1 11 LEU HA 1 12 PRO HD2 . . 2.980 2.316 2.255 2.375 . 0 0 "[ . 1 . 2]" 1
427 1 11 LEU HB2 1 12 PRO HD2 . . 3.860 3.757 3.608 3.851 . 0 0 "[ . 1 . 2]" 1
428 1 11 LEU HG 1 12 PRO HD2 . . 4.610 4.272 3.977 4.541 . 0 0 "[ . 1 . 2]" 1
429 1 27 VAL MG2 1 30 ALA H . . 3.760 3.277 2.924 3.645 . 0 0 "[ . 1 . 2]" 1
430 1 27 VAL MG2 1 28 ARG H . . 3.850 3.295 2.917 3.679 . 0 0 "[ . 1 . 2]" 1
431 1 27 VAL H 1 27 VAL MG2 . . 2.800 2.076 1.893 2.312 . 0 0 "[ . 1 . 2]" 1
432 1 27 VAL HA 1 27 VAL MG2 . . 3.370 3.194 3.186 3.203 . 0 0 "[ . 1 . 2]" 1
433 1 27 VAL MG2 1 30 ALA MB . . 3.070 2.698 2.189 3.067 . 0 0 "[ . 1 . 2]" 1
434 1 59 ASP HA 1 60 PRO HD2 . . 3.140 2.410 2.301 2.485 . 0 0 "[ . 1 . 2]" 1
435 1 59 ASP HB2 1 60 PRO HD2 . . 3.720 2.828 2.025 3.721 0.001 3 0 "[ . 1 . 2]" 1
436 1 42 ILE HA 1 42 ILE MG . . 3.370 2.472 2.441 2.527 . 0 0 "[ . 1 . 2]" 1
437 1 42 ILE MG 1 46 ASP HA . . 3.770 2.600 2.064 2.917 . 0 0 "[ . 1 . 2]" 1
438 1 42 ILE HG12 1 42 ILE MG . . 3.470 2.460 2.321 2.617 . 0 0 "[ . 1 . 2]" 1
439 1 42 ILE HG13 1 42 ILE MG . . 3.260 3.180 3.156 3.196 . 0 0 "[ . 1 . 2]" 1
440 1 60 PRO HA 1 61 PRO HD3 . . 3.050 2.263 2.262 2.266 . 0 0 "[ . 1 . 2]" 1
441 1 14 ILE H 1 14 ILE MG . . 3.140 1.869 1.844 1.949 . 0 0 "[ . 1 . 2]" 1
442 1 14 ILE MG 1 34 TYR QD . . 3.470 2.825 2.270 3.313 . 0 0 "[ . 1 . 2]" 1
443 1 14 ILE MG 1 34 TYR QE . . 3.420 2.805 2.149 3.236 . 0 0 "[ . 1 . 2]" 1
444 1 14 ILE HA 1 14 ILE MG . . 3.220 3.175 3.166 3.188 . 0 0 "[ . 1 . 2]" 1
445 1 14 ILE MD 1 14 ILE MG . . 2.840 2.320 2.027 2.503 . 0 0 "[ . 1 . 2]" 1
446 1 14 ILE MD 1 63 CYS H . . 3.640 3.109 2.735 3.624 . 0 0 "[ . 1 . 2]" 1
447 1 14 ILE MD 1 17 GLY HA3 . . 3.850 3.030 2.707 3.536 . 0 0 "[ . 1 . 2]" 1
448 1 14 ILE MD 1 34 TYR QD . . 3.060 2.104 1.835 2.576 . 0 0 "[ . 1 . 2]" 1
449 1 14 ILE MD 1 34 TYR QE . . 3.560 2.956 2.250 3.469 . 0 0 "[ . 1 . 2]" 1
450 1 14 ILE MD 1 62 PHE HA . . 3.320 2.304 1.933 2.954 . 0 0 "[ . 1 . 2]" 1
451 1 14 ILE MD 1 34 TYR HB3 . . 3.630 3.240 2.846 3.607 . 0 0 "[ . 1 . 2]" 1
452 1 14 ILE HB 1 14 ILE MD . . 3.210 2.216 2.111 2.356 . 0 0 "[ . 1 . 2]" 1
453 1 34 TYR H 1 34 TYR QD . . 3.790 3.014 2.669 3.394 . 0 0 "[ . 1 . 2]" 1
454 1 43 VAL MG1 1 62 PHE HZ . . 3.930 2.141 1.968 2.439 . 0 0 "[ . 1 . 2]" 1
455 1 47 THR HA 1 48 LEU H . . 2.720 2.176 2.142 2.222 . 0 0 "[ . 1 . 2]" 1
456 1 34 TYR H 1 47 THR HA . . 4.550 4.354 3.645 4.553 0.003 17 0 "[ . 1 . 2]" 1
457 1 49 THR HA 1 50 CYS H . . 2.740 2.304 2.234 2.373 . 0 0 "[ . 1 . 2]" 1
458 1 49 THR HA 1 56 TRP HZ3 . . 4.020 2.627 2.013 3.183 . 0 0 "[ . 1 . 2]" 1
459 1 31 ARG HA 1 49 THR HA . . 3.160 2.634 2.208 2.903 . 0 0 "[ . 1 . 2]" 1
460 1 33 THR HA 1 34 TYR H . . 2.750 2.181 2.142 2.311 . 0 0 "[ . 1 . 2]" 1
461 1 21 THR HA 1 21 THR MG . . 3.430 2.612 2.176 3.205 . 0 0 "[ . 1 . 2]" 1
462 1 56 TRP HA 1 57 SER H . . 2.960 2.200 2.171 2.254 . 0 0 "[ . 1 . 2]" 1
463 1 56 TRP HA 1 56 TRP HE3 . . 3.310 2.593 2.284 2.884 . 0 0 "[ . 1 . 2]" 1
464 1 50 CYS HA 1 56 TRP HA . . 3.400 2.886 2.516 3.132 . 0 0 "[ . 1 . 2]" 1
465 1 40 TYR HA 1 41 ASP H . . 2.910 2.525 2.444 2.583 . 0 0 "[ . 1 . 2]" 1
466 1 40 TYR HA 1 66 THR H . . 3.160 3.012 2.612 3.163 0.003 13 0 "[ . 1 . 2]" 1
467 1 40 TYR HA 1 40 TYR QD . . 3.910 3.070 2.331 3.172 . 0 0 "[ . 1 . 2]" 1
468 1 18 TRP HA 1 19 LYS H . . 2.770 2.411 2.280 2.616 . 0 0 "[ . 1 . 2]" 1
469 1 14 ILE MG 1 18 TRP HA . . 3.650 2.351 1.961 2.701 . 0 0 "[ . 1 . 2]" 1
470 1 31 ARG HA 1 32 ILE H . . 2.660 2.236 2.141 2.508 . 0 0 "[ . 1 . 2]" 1
471 1 30 ALA MB 1 31 ARG HA . . 4.140 4.050 3.908 4.144 0.004 19 0 "[ . 1 . 2]" 1
472 1 64 GLU HA 1 65 LYS H . . 2.690 2.187 2.139 2.283 . 0 0 "[ . 1 . 2]" 1
473 1 40 TYR QD 1 64 GLU HA . . 3.910 3.137 2.744 3.712 . 0 0 "[ . 1 . 2]" 1
474 1 63 CYS HA 1 64 GLU H . . 2.680 2.165 2.140 2.243 . 0 0 "[ . 1 . 2]" 1
475 1 64 GLU HA 1 64 GLU QG . . 3.570 2.636 2.168 2.983 . 0 0 "[ . 1 . 2]" 1
476 1 36 CYS HA 1 37 ASP H . . 2.930 2.510 2.484 2.524 . 0 0 "[ . 1 . 2]" 1
477 1 17 GLY HA2 1 36 CYS HA . . 3.230 2.324 2.066 2.528 . 0 0 "[ . 1 . 2]" 1
478 1 17 GLY HA3 1 36 CYS HA . . 3.250 2.530 2.000 2.850 . 0 0 "[ . 1 . 2]" 1
479 1 59 ASP HA 1 60 PRO HD3 . . 2.870 2.303 2.266 2.335 . 0 0 "[ . 1 . 2]" 1
480 1 41 ASP HA 1 42 ILE H . . 2.600 2.310 2.180 2.397 . 0 0 "[ . 1 . 2]" 1
481 1 34 TYR QE 1 48 LEU HB2 . . 3.840 3.340 2.513 3.826 . 0 0 "[ . 1 . 2]" 1
482 1 14 ILE HB 1 34 TYR QE . . 3.830 2.531 2.049 2.832 . 0 0 "[ . 1 . 2]" 1
483 1 14 ILE HG12 1 14 ILE MG . . 3.600 2.179 2.049 2.311 . 0 0 "[ . 1 . 2]" 1
484 1 26 LEU HB3 1 26 LEU MD2 . . 3.570 2.271 2.026 2.415 . 0 0 "[ . 1 . 2]" 1
485 1 26 LEU MD2 1 30 ALA MB . . 3.080 2.798 2.371 3.032 . 0 0 "[ . 1 . 2]" 1
486 1 32 ILE HA 1 33 THR H . . 2.730 2.212 2.157 2.275 . 0 0 "[ . 1 . 2]" 1
487 1 32 ILE HA 1 32 ILE HG12 . . 3.980 2.850 2.426 3.386 . 0 0 "[ . 1 . 2]" 1
488 1 32 ILE HA 1 32 ILE HG13 . . 3.980 3.243 2.748 3.843 . 0 0 "[ . 1 . 2]" 1
489 1 32 ILE HA 1 32 ILE MD . . 3.980 3.189 1.992 3.921 . 0 0 "[ . 1 . 2]" 1
490 1 32 ILE MD 1 32 ILE MG . . 2.690 2.090 1.902 2.294 . 0 0 "[ . 1 . 2]" 1
491 1 26 LEU MD2 1 32 ILE MD . . 2.970 2.072 1.779 2.528 . 0 0 "[ . 1 . 2]" 1
492 1 21 THR MG 1 32 ILE MD . . 3.180 2.585 1.752 3.160 . 0 0 "[ . 1 . 2]" 1
493 1 32 ILE HB 1 32 ILE MD . . 3.380 2.658 2.221 3.225 . 0 0 "[ . 1 . 2]" 1
494 1 11 LEU MD2 1 48 LEU MD2 . . 3.160 2.825 2.521 3.161 0.001 14 0 "[ . 1 . 2]" 1
495 1 8 CYS QB 1 50 CYS HB2 . . 3.840 3.227 2.956 3.478 . 0 0 "[ . 1 . 2]" 1
496 1 7 GLY QA 1 54 LEU MD2 . . 3.160 2.014 1.861 2.385 . 0 0 "[ . 1 . 2]" 1
497 1 8 CYS H 1 26 LEU QB . . 3.970 3.321 2.837 3.671 . 0 0 "[ . 1 . 2]" 1
498 1 10 ASP H 1 10 ASP QB . . 2.940 2.563 2.224 2.835 . 0 0 "[ . 1 . 2]" 1
499 1 10 ASP QB 1 11 LEU H . . 3.460 2.917 2.415 3.395 . 0 0 "[ . 1 . 2]" 1
500 1 11 LEU H 1 11 LEU QB . . 3.000 2.399 2.252 2.515 . 0 0 "[ . 1 . 2]" 1
501 1 11 LEU HA 1 11 LEU QD . . 2.880 2.276 1.942 2.526 . 0 0 "[ . 1 . 2]" 1
502 1 11 LEU QB 1 11 LEU QD . . 2.770 1.860 1.788 2.021 . 0 0 "[ . 1 . 2]" 1
503 1 11 LEU QB 1 12 PRO HD2 . . 3.260 2.196 2.077 2.306 . 0 0 "[ . 1 . 2]" 1
504 1 11 LEU QD 1 12 PRO HD2 . . 3.310 2.333 2.006 2.702 . 0 0 "[ . 1 . 2]" 1
505 1 11 LEU QD 1 12 PRO HD3 . . 3.480 3.196 2.918 3.478 . 0 0 "[ . 1 . 2]" 1
506 1 11 LEU QD 1 32 ILE HB . . 3.920 3.372 3.059 3.730 . 0 0 "[ . 1 . 2]" 1
507 1 11 LEU QD 1 32 ILE MG . . 3.260 2.848 1.869 3.255 . 0 0 "[ . 1 . 2]" 1
508 1 11 LEU QD 1 32 ILE QG . . 3.860 3.001 1.941 3.819 . 0 0 "[ . 1 . 2]" 1
509 1 11 LEU QD 1 32 ILE MD . . 2.990 2.235 1.685 2.978 . 0 0 "[ . 1 . 2]" 1
510 1 11 LEU QD 1 34 TYR QE . . 3.890 2.918 2.455 3.399 . 0 0 "[ . 1 . 2]" 1
511 1 11 LEU QD 1 48 LEU MD1 . . 4.320 4.109 3.672 4.323 0.003 13 0 "[ . 1 . 2]" 1
512 1 11 LEU QD 1 48 LEU MD2 . . 2.710 2.351 2.018 2.659 . 0 0 "[ . 1 . 2]" 1
513 1 11 LEU QD 1 56 TRP HD1 . . 3.520 2.780 2.336 3.218 . 0 0 "[ . 1 . 2]" 1
514 1 11 LEU QD 1 56 TRP HE1 . . 3.350 2.707 2.058 3.141 . 0 0 "[ . 1 . 2]" 1
515 1 11 LEU QD 1 60 PRO QG . . 3.270 2.819 2.277 3.229 . 0 0 "[ . 1 . 2]" 1
516 1 11 LEU QD 1 61 PRO QD . . 4.930 4.234 3.713 4.577 . 0 0 "[ . 1 . 2]" 1
517 1 12 PRO QB 1 13 GLU H . . 3.360 2.720 2.125 3.233 . 0 0 "[ . 1 . 2]" 1
518 1 13 GLU H 1 13 GLU QB . . 3.160 2.450 2.274 2.719 . 0 0 "[ . 1 . 2]" 1
519 1 13 GLU HA 1 13 GLU QG . . 3.550 3.000 2.203 3.425 . 0 0 "[ . 1 . 2]" 1
520 1 13 GLU QB 1 14 ILE H . . 3.470 2.824 2.549 3.063 . 0 0 "[ . 1 . 2]" 1
521 1 14 ILE H 1 14 ILE QG . . 3.890 3.905 3.861 4.004 0.114 20 0 "[ . 1 . 2]" 1
522 1 14 ILE HA 1 14 ILE QG . . 3.270 2.459 2.299 2.528 . 0 0 "[ . 1 . 2]" 1
523 1 14 ILE QG 1 14 ILE MG . . 3.160 2.141 2.023 2.259 . 0 0 "[ . 1 . 2]" 1
524 1 14 ILE QG 1 15 GLN H . . 4.180 1.927 1.870 2.097 . 0 0 "[ . 1 . 2]" 1
525 1 14 ILE QG 1 17 GLY H . . 4.110 3.404 3.160 3.698 . 0 0 "[ . 1 . 2]" 1
526 1 14 ILE QG 1 34 TYR QD . . 4.550 4.024 3.721 4.241 . 0 0 "[ . 1 . 2]" 1
527 1 15 GLN H 1 15 GLN QB . . 3.010 2.393 2.216 2.731 . 0 0 "[ . 1 . 2]" 1
528 1 15 GLN QB 1 16 ASN H . . 3.930 3.028 2.801 3.290 . 0 0 "[ . 1 . 2]" 1
529 1 16 ASN HA 1 16 ASN QD . . 4.070 3.667 3.060 4.022 . 0 0 "[ . 1 . 2]" 1
530 1 16 ASN QB 1 16 ASN QD . . 2.950 2.092 2.064 2.211 . 0 0 "[ . 1 . 2]" 1
531 1 18 TRP QB 1 19 LYS H . . 3.300 2.447 2.073 2.705 . 0 0 "[ . 1 . 2]" 1
532 1 19 LYS H 1 19 LYS QB . . 3.350 2.890 2.445 3.197 . 0 0 "[ . 1 . 2]" 1
533 1 19 LYS H 1 19 LYS QG . . 3.540 2.172 1.951 2.469 . 0 0 "[ . 1 . 2]" 1
534 1 19 LYS QB 1 19 LYS QD . . 3.130 2.171 2.068 2.279 . 0 0 "[ . 1 . 2]" 1
535 1 19 LYS QB 1 19 LYS QE . . 4.080 3.138 1.995 3.749 . 0 0 "[ . 1 . 2]" 1
536 1 19 LYS QB 1 20 THR H . . 4.210 2.461 2.202 2.729 . 0 0 "[ . 1 . 2]" 1
537 1 19 LYS QE 1 19 LYS QG . . 3.470 2.221 2.033 2.590 . 0 0 "[ . 1 . 2]" 1
538 1 19 LYS QG 1 32 ILE MG . . 3.490 3.227 2.696 3.492 0.002 3 0 "[ . 1 . 2]" 1
539 1 19 LYS QD 1 32 ILE MG . . 3.260 2.355 1.989 2.657 . 0 0 "[ . 1 . 2]" 1
540 1 25 GLU H 1 25 GLU QB . . 3.640 2.492 2.186 3.294 . 0 0 "[ . 1 . 2]" 1
541 1 25 GLU QB 1 27 VAL MG1 . . 3.070 2.474 1.951 2.893 . 0 0 "[ . 1 . 2]" 1
542 1 26 LEU H 1 26 LEU QB . . 3.540 2.469 2.292 3.133 . 0 0 "[ . 1 . 2]" 1
543 1 26 LEU QB 1 26 LEU MD1 . . 2.840 2.051 2.014 2.098 . 0 0 "[ . 1 . 2]" 1
544 1 26 LEU QB 1 26 LEU MD2 . . 2.820 2.223 2.002 2.347 . 0 0 "[ . 1 . 2]" 1
545 1 28 ARG H 1 28 ARG QG . . 3.240 2.288 1.939 2.682 . 0 0 "[ . 1 . 2]" 1
546 1 28 ARG HA 1 28 ARG QG . . 3.480 2.460 2.197 3.342 . 0 0 "[ . 1 . 2]" 1
547 1 28 ARG QG 1 52 TRP HA . . 3.390 2.807 2.030 3.391 0.001 3 0 "[ . 1 . 2]" 1
548 1 28 ARG QG 1 54 LEU MD2 . . 3.240 2.534 1.956 3.102 . 0 0 "[ . 1 . 2]" 1
549 1 28 ARG QD 1 52 TRP HA . . 3.150 2.272 1.877 3.143 . 0 0 "[ . 1 . 2]" 1
550 1 29 GLY QA 1 49 THR MG . . 3.290 2.623 2.360 2.763 . 0 0 "[ . 1 . 2]" 1
551 1 31 ARG H 1 31 ARG QB . . 3.630 2.634 2.382 3.071 . 0 0 "[ . 1 . 2]" 1
552 1 31 ARG H 1 31 ARG QG . . 4.700 3.257 2.308 4.201 . 0 0 "[ . 1 . 2]" 1
553 1 31 ARG QB 1 31 ARG QD . . 3.490 2.192 2.077 2.534 . 0 0 "[ . 1 . 2]" 1
554 1 31 ARG QB 1 32 ILE H . . 4.170 3.145 2.181 3.830 . 0 0 "[ . 1 . 2]" 1
555 1 31 ARG QB 1 47 THR MG . . 3.480 2.742 1.924 3.488 0.008 1 0 "[ . 1 . 2]" 1
556 1 31 ARG QB 1 49 THR HA . . 5.090 3.686 2.926 4.608 . 0 0 "[ . 1 . 2]" 1
557 1 31 ARG QG 1 32 ILE H . . 5.000 3.267 2.360 3.928 . 0 0 "[ . 1 . 2]" 1
558 1 31 ARG QG 1 47 THR MG . . 3.480 2.572 1.713 3.452 . 0 0 "[ . 1 . 2]" 1
559 1 31 ARG QG 1 49 THR HA . . 5.090 4.014 2.517 5.092 0.002 4 0 "[ . 1 . 2]" 1
560 1 32 ILE H 1 32 ILE QG . . 3.880 2.612 2.251 2.858 . 0 0 "[ . 1 . 2]" 1
561 1 32 ILE HA 1 32 ILE QG . . 3.460 2.666 2.324 3.169 . 0 0 "[ . 1 . 2]" 1
562 1 32 ILE QG 1 32 ILE MG . . 2.840 2.258 2.088 2.437 . 0 0 "[ . 1 . 2]" 1
563 1 32 ILE QG 1 56 TRP HH2 . . 3.850 2.606 1.907 3.002 . 0 0 "[ . 1 . 2]" 1
564 1 34 TYR HB2 1 61 PRO QG . . 4.010 2.987 2.576 3.361 . 0 0 "[ . 1 . 2]" 1
565 1 35 GLN H 1 35 GLN QB . . 3.430 2.501 2.375 2.671 . 0 0 "[ . 1 . 2]" 1
566 1 35 GLN HA 1 35 GLN QG . . 3.310 2.499 2.172 2.991 . 0 0 "[ . 1 . 2]" 1
567 1 35 GLN QB 1 36 CYS H . . 3.610 3.367 3.021 3.595 . 0 0 "[ . 1 . 2]" 1
568 1 35 GLN QG 1 36 CYS H . . 4.450 3.430 2.294 4.437 . 0 0 "[ . 1 . 2]" 1
569 1 37 ASP HA 1 38 PRO QD . . 2.680 2.134 2.085 2.165 . 0 0 "[ . 1 . 2]" 1
570 1 37 ASP HB2 1 38 PRO QD . . 3.870 3.479 3.109 3.549 . 0 0 "[ . 1 . 2]" 1
571 1 37 ASP HB3 1 38 PRO QD . . 3.040 2.006 1.981 2.090 . 0 0 "[ . 1 . 2]" 1
572 1 40 TYR QD 1 65 LYS QB . . 4.770 3.329 2.694 3.759 . 0 0 "[ . 1 . 2]" 1
573 1 40 TYR QE 1 65 LYS QB . . 3.650 2.392 1.994 2.868 . 0 0 "[ . 1 . 2]" 1
574 1 41 ASP H 1 41 ASP QB . . 3.250 2.677 2.481 3.238 . 0 0 "[ . 1 . 2]" 1
575 1 41 ASP QB 1 42 ILE H . . 3.400 2.999 2.514 3.403 0.003 15 0 "[ . 1 . 2]" 1
576 1 42 ILE MG 1 46 ASP QB . . 3.380 2.968 2.431 3.371 . 0 0 "[ . 1 . 2]" 1
577 1 42 ILE MG 1 61 PRO QB . . 3.350 1.876 1.780 1.980 . 0 0 "[ . 1 . 2]" 1
578 1 42 ILE MD 1 46 ASP QB . . 3.340 2.802 2.323 3.203 . 0 0 "[ . 1 . 2]" 1
579 1 42 ILE MD 1 61 PRO QG . . 3.290 3.196 2.863 3.299 0.009 15 0 "[ . 1 . 2]" 1
580 1 43 VAL MG2 1 64 GLU QB . . 2.880 2.332 1.961 2.656 . 0 0 "[ . 1 . 2]" 1
581 1 44 GLY HA3 1 61 PRO QB . . 4.000 2.811 2.204 3.451 . 0 0 "[ . 1 . 2]" 1
582 1 45 SER H 1 45 SER QB . . 2.980 2.418 2.249 2.796 . 0 0 "[ . 1 . 2]" 1
583 1 45 SER HA 1 46 ASP QB . . 4.680 4.503 4.050 4.675 . 0 0 "[ . 1 . 2]" 1
584 1 45 SER QB 1 46 ASP H . . 3.870 3.708 3.555 3.874 0.004 1 0 "[ . 1 . 2]" 1
585 1 45 SER QB 1 47 THR H . . 3.860 3.643 3.168 3.858 . 0 0 "[ . 1 . 2]" 1
586 1 46 ASP H 1 46 ASP QB . . 3.300 2.564 2.144 2.800 . 0 0 "[ . 1 . 2]" 1
587 1 46 ASP H 1 61 PRO QG . . 5.010 4.350 4.128 4.562 . 0 0 "[ . 1 . 2]" 1
588 1 46 ASP HA 1 61 PRO QG . . 3.530 2.608 2.135 2.905 . 0 0 "[ . 1 . 2]" 1
589 1 48 LEU MD1 1 61 PRO QD . . 2.980 1.932 1.721 2.074 . 0 0 "[ . 1 . 2]" 1
590 1 48 LEU MD2 1 60 PRO QB . . 3.920 2.664 2.430 2.861 . 0 0 "[ . 1 . 2]" 1
591 1 48 LEU MD2 1 60 PRO QG . . 4.660 4.094 3.815 4.259 . 0 0 "[ . 1 . 2]" 1
592 1 48 LEU MD2 1 61 PRO QG . . 3.920 3.852 3.809 3.908 . 0 0 "[ . 1 . 2]" 1
593 1 48 LEU MD2 1 61 PRO QD . . 3.300 2.333 2.254 2.422 . 0 0 "[ . 1 . 2]" 1
594 1 49 THR H 1 57 SER QB . . 4.450 3.160 2.617 3.591 . 0 0 "[ . 1 . 2]" 1
595 1 51 GLN H 1 51 GLN QB . . 3.430 2.380 2.194 2.473 . 0 0 "[ . 1 . 2]" 1
596 1 51 GLN QB 1 51 GLN QE . . 3.800 3.213 2.167 3.570 . 0 0 "[ . 1 . 2]" 1
597 1 51 GLN QB 1 52 TRP H . . 3.210 2.145 1.962 2.419 . 0 0 "[ . 1 . 2]" 1
598 1 51 GLN QB 1 55 SER H . . 4.020 2.747 2.414 3.148 . 0 0 "[ . 1 . 2]" 1
599 1 51 GLN QE 1 57 SER HA . . 3.750 2.850 1.937 3.692 . 0 0 "[ . 1 . 2]" 1
600 1 52 TRP H 1 52 TRP QB . . 3.120 2.528 2.246 2.758 . 0 0 "[ . 1 . 2]" 1
601 1 52 TRP QB 1 52 TRP HE3 . . 3.550 2.493 2.375 2.852 . 0 0 "[ . 1 . 2]" 1
602 1 52 TRP QB 1 53 ASP H . . 4.210 3.481 2.914 3.795 . 0 0 "[ . 1 . 2]" 1
603 1 53 ASP H 1 53 ASP QB . . 3.420 2.369 2.252 2.869 . 0 0 "[ . 1 . 2]" 1
604 1 54 LEU QB 1 54 LEU MD2 . . 2.890 2.301 2.225 2.365 . 0 0 "[ . 1 . 2]" 1
605 1 55 SER H 1 55 SER QB . . 3.620 2.617 2.484 2.931 . 0 0 "[ . 1 . 2]" 1
606 1 55 SER QB 1 56 TRP H . . 3.430 3.272 3.021 3.430 0.000 5 0 "[ . 1 . 2]" 1
607 1 57 SER H 1 57 SER QB . . 3.400 2.235 2.147 2.331 . 0 0 "[ . 1 . 2]" 1
608 1 57 SER QB 1 58 SER H . . 3.850 2.474 2.351 2.629 . 0 0 "[ . 1 . 2]" 1
609 1 58 SER H 1 58 SER QB . . 3.460 3.020 2.801 3.374 . 0 0 "[ . 1 . 2]" 1
610 1 58 SER QB 1 59 ASP H . . 3.130 2.547 2.019 3.121 . 0 0 "[ . 1 . 2]" 1
611 1 59 ASP H 1 59 ASP QB . . 3.000 2.400 2.161 2.817 . 0 0 "[ . 1 . 2]" 1
612 1 59 ASP QB 1 60 PRO HD2 . . 3.070 2.076 1.980 2.190 . 0 0 "[ . 1 . 2]" 1
613 1 59 ASP QB 1 60 PRO HD3 . . 3.720 3.379 3.262 3.486 . 0 0 "[ . 1 . 2]" 1
614 1 60 PRO QB 1 61 PRO QD . . 3.590 2.617 2.506 2.706 . 0 0 "[ . 1 . 2]" 1
615 1 61 PRO QB 1 62 PHE H . . 3.170 2.010 1.885 2.325 . 0 0 "[ . 1 . 2]" 1
616 1 62 PHE QB 1 63 CYS H . . 3.200 2.279 2.155 2.404 . 0 0 "[ . 1 . 2]" 1
617 1 65 LYS HA 1 65 LYS QG . . 3.260 2.326 2.185 2.590 . 0 0 "[ . 1 . 2]" 1
618 1 65 LYS HA 1 65 LYS QD . . 3.910 3.647 2.422 3.951 0.041 18 0 "[ . 1 . 2]" 1
619 1 65 LYS QB 1 65 LYS QD . . 3.260 2.138 2.025 2.407 . 0 0 "[ . 1 . 2]" 1
620 1 65 LYS QD 1 65 LYS QG . . 2.350 2.055 2.023 2.091 . 0 0 "[ . 1 . 2]" 1
621 1 65 LYS QE 1 65 LYS QG . . 3.370 2.237 2.076 2.534 . 0 0 "[ . 1 . 2]" 1
622 1 65 LYS QG 1 66 THR H . . 3.800 2.729 2.364 3.128 . 0 0 "[ . 1 . 2]" 1
623 1 65 LYS QD 1 66 THR H . . 5.110 4.257 2.214 5.110 . 0 0 "[ . 1 . 2]" 1
624 1 67 GLU H 1 67 GLU QB . . 3.270 2.507 2.258 2.806 . 0 0 "[ . 1 . 2]" 1
625 1 67 GLU QB 1 68 GLU H . . 4.270 3.351 2.432 4.044 . 0 0 "[ . 1 . 2]" 1
626 1 68 GLU QB 1 68 GLU QG . . 2.310 2.061 1.975 2.086 . 0 0 "[ . 1 . 2]" 1
627 1 70 GLY QA 1 71 PRO QD . . 2.880 1.960 1.908 2.034 . 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 6
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 129.656
_Distance_constraint_stats_list.Viol_max 0.550
_Distance_constraint_stats_list.Viol_rms 0.1332
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0540
_Distance_constraint_stats_list.Viol_average_violations_only 0.2593
_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 CYS 6.467 0.550 2 1 "[ + . 1 . 2]"
1 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 THR 0.016 0.013 15 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 THR 0.016 0.013 15 0 "[ . 1 . 2]"
1 34 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 CYS 6.467 0.550 2 1 "[ + . 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 8 CYS QB 1 50 CYS HB3 . . 4.000 4.322 3.973 4.550 0.550 2 1 "[ + . 1 . 2]" 2
2 1 19 LYS HA 1 34 TYR HA . . 2.800 2.563 2.268 2.786 . 0 0 "[ . 1 . 2]" 2
3 1 20 THR H 1 33 THR H . . 2.800 2.788 2.728 2.813 0.013 15 0 "[ . 1 . 2]" 2
4 1 21 THR HA 1 32 ILE HA . . 4.000 3.524 2.586 3.989 . 0 0 "[ . 1 . 2]" 2
5 1 23 HIS HD2 1 27 VAL MG2 . . 4.500 3.448 2.084 4.491 . 0 0 "[ . 1 . 2]" 2
6 1 11 LEU MD1 1 32 ILE MD . . 3.500 2.334 1.761 3.496 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 107
_Distance_constraint_stats_list.Viol_total 135.467
_Distance_constraint_stats_list.Viol_max 0.104
_Distance_constraint_stats_list.Viol_rms 0.0412
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0564
_Distance_constraint_stats_list.Viol_average_violations_only 0.0633
_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 CYS 3.410 0.103 7 0 "[ . 1 . 2]"
1 36 CYS 3.363 0.104 15 0 "[ . 1 . 2]"
1 50 CYS 3.410 0.103 7 0 "[ . 1 . 2]"
1 63 CYS 3.363 0.104 15 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 8 CYS SG 1 50 CYS SG . . 2.000 2.007 1.999 2.100 0.100 4 0 "[ . 1 . 2]" 3
2 1 8 CYS SG 1 50 CYS CB . . 3.000 3.081 2.999 3.103 0.103 7 0 "[ . 1 . 2]" 3
3 1 8 CYS CB 1 50 CYS SG . . 3.000 3.083 2.999 3.103 0.103 6 0 "[ . 1 . 2]" 3
4 1 36 CYS SG 1 63 CYS SG . . 2.000 2.030 1.991 2.098 0.098 14 0 "[ . 1 . 2]" 3
5 1 36 CYS SG 1 63 CYS CB . . 3.000 3.086 3.040 3.103 0.103 2 0 "[ . 1 . 2]" 3
6 1 36 CYS CB 1 63 CYS SG . . 3.000 3.051 3.001 3.104 0.104 15 0 "[ . 1 . 2]" 3
stop_
save_
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