NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
371623 |
1cn2   |
4218 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cn2
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 646
_Distance_constraint_stats_list.Viol_count 1679
_Distance_constraint_stats_list.Viol_total 4019.288
_Distance_constraint_stats_list.Viol_max 0.863
_Distance_constraint_stats_list.Viol_rms 0.0763
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0277
_Distance_constraint_stats_list.Viol_average_violations_only 0.1596
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 LYS 5.450 0.510 10 1 "[ . + .]"
1 2 GLU 14.296 0.593 8 5 "[ * * + -* .]"
1 3 GLY 8.935 0.787 6 1 "[ .+ 1 .]"
1 4 TYR 9.992 0.782 6 5 "[ -*+* 1 * .]"
1 5 LEU 6.736 0.782 6 5 "[ -*+* 1 * .]"
1 6 VAL 12.833 0.863 7 4 "[ *-+ 1 *.]"
1 7 ASP 7.450 0.368 11 0 "[ . 1 .]"
1 8 LYS 9.909 0.547 13 3 "[ - . 1 +*.]"
1 9 ASN 8.596 0.272 15 0 "[ . 1 .]"
1 10 THR 3.775 0.223 14 0 "[ . 1 .]"
1 11 GLY 12.298 0.508 4 1 "[ +. 1 .]"
1 12 CYS 10.170 0.549 2 2 "[ + . 1 - .]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 16 CYS 3.509 0.420 15 0 "[ . 1 .]"
1 17 LEU 0.207 0.203 12 0 "[ . 1 .]"
1 19 LEU 5.610 0.231 15 0 "[ . 1 .]"
1 20 GLY 4.804 0.354 7 0 "[ . 1 .]"
1 21 ASP 5.357 0.426 5 0 "[ . 1 .]"
1 22 ASN 9.798 0.467 1 0 "[ . 1 .]"
1 23 ASP 3.366 0.222 7 0 "[ . 1 .]"
1 24 TYR 3.324 0.333 15 0 "[ . 1 .]"
1 25 CYS 13.451 0.467 1 0 "[ . 1 .]"
1 26 LEU 15.043 0.423 1 0 "[ . 1 .]"
1 27 ARG 9.206 0.389 6 0 "[ . 1 .]"
1 28 GLU 5.381 0.277 9 0 "[ . 1 .]"
1 29 CYS 11.654 0.483 8 0 "[ . 1 .]"
1 30 LYS 12.828 0.394 14 0 "[ . 1 .]"
1 31 GLN 10.007 0.270 7 0 "[ . 1 .]"
1 32 GLN 10.057 0.414 7 0 "[ . 1 .]"
1 33 TYR 4.975 0.414 7 0 "[ . 1 .]"
1 34 GLY 4.800 0.561 7 1 "[ . + 1 .]"
1 35 LYS 7.316 0.561 7 1 "[ . + 1 .]"
1 36 GLY 3.514 0.259 10 0 "[ . 1 .]"
1 37 ALA 2.044 0.180 4 0 "[ . 1 .]"
1 38 GLY 6.541 0.478 14 0 "[ . 1 .]"
1 39 GLY 9.788 0.478 14 0 "[ . 1 .]"
1 40 TYR 6.909 0.250 6 0 "[ . 1 .]"
1 41 CYS 22.660 0.592 5 5 "[ +* *1 - *]"
1 42 TYR 9.943 0.592 5 6 "[ * +* *1 - *]"
1 43 ALA 4.028 0.164 8 0 "[ . 1 .]"
1 44 PHE 2.143 0.164 8 0 "[ . 1 .]"
1 45 ALA 3.074 0.238 11 0 "[ . 1 .]"
1 46 CYS 7.480 0.553 3 1 "[ + . 1 .]"
1 47 TRP 17.749 0.593 8 5 "[ * * + -* .]"
1 48 CYS 15.825 0.787 6 2 "[ .+ - 1 .]"
1 49 THR 14.845 0.517 8 1 "[ . + 1 .]"
1 50 HIS 8.542 0.335 3 0 "[ . 1 .]"
1 51 LEU 8.252 0.335 3 0 "[ . 1 .]"
1 52 TYR 9.356 0.230 13 0 "[ . 1 .]"
1 53 GLU 5.076 0.510 10 1 "[ . + .]"
1 54 GLN 7.655 0.230 13 0 "[ . 1 .]"
1 55 ALA 5.230 0.237 5 0 "[ . 1 .]"
1 56 ILE 4.062 0.863 7 4 "[ *-+ 1 *.]"
1 57 VAL 1.763 0.271 15 0 "[ . 1 .]"
1 58 TRP 12.000 0.370 9 0 "[ . 1 .]"
1 59 PRO 2.928 0.231 6 0 "[ . 1 .]"
1 60 LEU 3.590 0.508 4 1 "[ +. 1 .]"
1 61 PRO 4.201 0.355 8 0 "[ . 1 .]"
1 62 ASN 4.555 0.255 5 0 "[ . 1 .]"
1 63 LYS 3.702 0.255 5 0 "[ . 1 .]"
1 64 ARG 7.137 0.320 4 0 "[ . 1 .]"
1 65 CYS 9.945 0.549 2 2 "[ + . 1 - .]"
1 66 SER 4.388 0.208 11 0 "[ . 1 .]"
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 1 LYS HA 1 2 GLU H . . 3.000 2.674 2.286 3.253 0.253 10 0 "[ . 1 .]" 1
2 1 1 LYS HB2 1 53 GLU HA . . 3.450 3.322 2.393 3.960 0.510 10 1 "[ . + .]" 1
3 1 1 LYS HB2 1 55 ALA H . . 5.000 4.503 3.536 5.237 0.237 5 0 "[ . 1 .]" 1
4 1 1 LYS HB3 1 2 GLU H . . 4.500 4.474 3.783 4.718 0.218 8 0 "[ . 1 .]" 1
5 1 1 LYS HB3 1 51 LEU QD . . 6.530 4.960 3.571 6.154 . 0 0 "[ . 1 .]" 1
6 1 1 LYS HB3 1 53 GLU HA . . 3.890 3.423 2.199 3.901 0.011 11 0 "[ . 1 .]" 1
7 1 1 LYS HB3 1 55 ALA H . . 5.000 4.361 3.215 5.200 0.200 7 0 "[ . 1 .]" 1
8 1 1 LYS QG 1 2 GLU H . . 5.600 3.687 2.057 4.565 . 0 0 "[ . 1 .]" 1
9 1 1 LYS QG 1 53 GLU HA . . 6.380 4.092 2.510 5.151 . 0 0 "[ . 1 .]" 1
10 1 1 LYS QD 1 53 GLU HA . . 4.860 3.137 2.127 4.326 . 0 0 "[ . 1 .]" 1
11 1 1 LYS QD 1 55 ALA H . . 5.790 4.381 2.909 5.431 . 0 0 "[ . 1 .]" 1
12 1 2 GLU H 1 2 GLU HA . . 2.930 2.890 2.848 2.919 . 0 0 "[ . 1 .]" 1
13 1 2 GLU H 1 2 GLU HB2 . . 3.450 2.756 2.262 3.740 0.290 6 0 "[ . 1 .]" 1
14 1 2 GLU H 1 2 GLU QG . . 4.940 2.731 2.273 3.509 . 0 0 "[ . 1 .]" 1
15 1 2 GLU HA 1 2 GLU QG . . 3.860 2.751 2.356 3.340 . 0 0 "[ . 1 .]" 1
16 1 2 GLU HA 1 3 GLY H . . 2.620 2.410 2.214 2.701 0.081 7 0 "[ . 1 .]" 1
17 1 2 GLU HA 1 47 TRP HE1 . . 5.380 4.906 3.898 5.533 0.153 9 0 "[ . 1 .]" 1
18 1 2 GLU HA 1 51 LEU H . . 4.500 4.287 3.622 4.702 0.202 10 0 "[ . 1 .]" 1
19 1 2 GLU HA 1 51 LEU QD . . 4.640 2.314 1.954 2.827 . 0 0 "[ . 1 .]" 1
20 1 2 GLU HB3 1 3 GLY H . . 3.300 2.906 2.410 3.618 0.318 5 0 "[ . 1 .]" 1
21 1 2 GLU HB3 1 47 TRP HD1 . . 5.440 4.403 4.159 4.925 . 0 0 "[ . 1 .]" 1
22 1 2 GLU HB3 1 47 TRP HE1 . . 3.490 2.625 2.198 3.225 . 0 0 "[ . 1 .]" 1
23 1 2 GLU HB3 1 47 TRP HZ2 . . 3.830 3.513 3.044 3.980 0.150 13 0 "[ . 1 .]" 1
24 1 2 GLU HB3 1 49 THR HA . . 3.890 2.360 1.940 2.748 . 0 0 "[ . 1 .]" 1
25 1 2 GLU HB3 1 50 HIS H . . 5.500 4.761 3.448 5.528 0.028 15 0 "[ . 1 .]" 1
26 1 2 GLU HB2 1 47 TRP HD1 . . 5.380 5.512 4.689 5.656 0.276 5 0 "[ . 1 .]" 1
27 1 2 GLU HB2 1 47 TRP HE1 . . 4.110 3.226 2.774 3.420 . 0 0 "[ . 1 .]" 1
28 1 2 GLU HB2 1 47 TRP HZ2 . . 3.270 2.706 2.494 2.997 . 0 0 "[ . 1 .]" 1
29 1 2 GLU QG 1 47 TRP HE1 . . 5.410 3.746 3.316 4.260 . 0 0 "[ . 1 .]" 1
30 1 2 GLU QG 1 47 TRP HZ2 . . 4.110 4.379 2.795 4.703 0.593 8 5 "[ * * + -* .]" 1
31 1 2 GLU QG 1 49 THR HA . . 3.360 2.456 2.070 3.121 . 0 0 "[ . 1 .]" 1
32 1 2 GLU QG 1 50 HIS H . . 4.480 4.106 3.258 4.638 0.158 6 0 "[ . 1 .]" 1
33 1 2 GLU QG 1 3 GLY H . . 4.320 4.273 3.535 4.575 0.255 3 0 "[ . 1 .]" 1
34 1 3 GLY H 1 3 GLY HA3 . . 2.740 2.842 2.704 2.913 0.173 7 0 "[ . 1 .]" 1
35 1 3 GLY H 1 3 GLY HA2 . . 3.110 2.756 2.654 2.888 . 0 0 "[ . 1 .]" 1
36 1 3 GLY H 1 48 CYS H . . 3.490 3.370 2.997 3.642 0.152 6 0 "[ . 1 .]" 1
37 1 3 GLY H 1 48 CYS HB2 . . 3.920 4.012 3.447 4.707 0.787 6 1 "[ .+ 1 .]" 1
38 1 3 GLY H 1 49 THR HA . . 4.000 4.146 3.783 4.276 0.276 6 0 "[ . 1 .]" 1
39 1 3 GLY H 1 51 LEU QD . . 4.420 2.806 2.346 3.483 . 0 0 "[ . 1 .]" 1
40 1 3 GLY H 1 57 VAL MG2 . . 5.380 4.316 2.966 4.484 . 0 0 "[ . 1 .]" 1
41 1 3 GLY H 1 57 VAL MG1 . . 5.160 4.398 4.318 4.515 . 0 0 "[ . 1 .]" 1
42 1 3 GLY HA3 1 4 TYR H . . 3.300 2.540 2.380 2.974 . 0 0 "[ . 1 .]" 1
43 1 3 GLY HA3 1 47 TRP HE3 . . 5.500 5.011 4.703 5.481 . 0 0 "[ . 1 .]" 1
44 1 3 GLY HA3 1 57 VAL HB . . 4.850 2.756 2.459 3.472 . 0 0 "[ . 1 .]" 1
45 1 3 GLY HA3 1 57 VAL MG2 . . 5.130 2.095 2.009 2.281 . 0 0 "[ . 1 .]" 1
46 1 3 GLY HA3 1 57 VAL MG1 . . 5.230 2.887 2.369 3.054 . 0 0 "[ . 1 .]" 1
47 1 3 GLY HA2 1 4 TYR H . . 3.240 2.806 2.530 3.607 0.367 6 0 "[ . 1 .]" 1
48 1 3 GLY HA2 1 4 TYR QD . . 7.640 4.508 4.201 4.844 . 0 0 "[ . 1 .]" 1
49 1 3 GLY HA2 1 47 TRP HE3 . . 4.880 3.653 3.194 4.178 . 0 0 "[ . 1 .]" 1
50 1 3 GLY HA2 1 47 TRP HH2 . . 4.040 3.379 2.579 3.712 . 0 0 "[ . 1 .]" 1
51 1 3 GLY HA2 1 57 VAL MG2 . . 5.190 3.397 3.138 3.536 . 0 0 "[ . 1 .]" 1
52 1 3 GLY HA2 1 57 VAL MG1 . . 5.380 4.367 3.851 4.461 . 0 0 "[ . 1 .]" 1
53 1 4 TYR H 1 4 TYR HB3 . . 3.520 3.460 3.426 3.696 0.176 6 0 "[ . 1 .]" 1
54 1 4 TYR H 1 4 TYR HB2 . . 3.140 2.331 2.135 3.139 . 0 0 "[ . 1 .]" 1
55 1 4 TYR H 1 47 TRP QB . . 4.820 4.919 4.674 5.212 0.392 6 0 "[ . 1 .]" 1
56 1 4 TYR H 1 47 TRP HE3 . . 5.280 3.897 3.589 5.022 . 0 0 "[ . 1 .]" 1
57 1 4 TYR H 1 47 TRP HZ3 . . 5.280 4.204 3.717 5.551 0.271 6 0 "[ . 1 .]" 1
58 1 4 TYR H 1 57 VAL HB . . 4.630 3.571 2.542 4.864 0.234 15 0 "[ . 1 .]" 1
59 1 4 TYR H 1 57 VAL MG2 . . 6.280 2.315 2.073 3.133 . 0 0 "[ . 1 .]" 1
60 1 4 TYR H 1 57 VAL MG1 . . 6.430 4.307 3.262 4.862 . 0 0 "[ . 1 .]" 1
61 1 4 TYR H 1 58 TRP H . . 3.950 4.054 3.838 4.208 0.258 6 0 "[ . 1 .]" 1
62 1 4 TYR HA 1 5 LEU H . . 2.590 2.270 2.194 2.596 0.006 13 0 "[ . 1 .]" 1
63 1 4 TYR HA 1 47 TRP HA . . 3.450 2.239 2.071 2.540 . 0 0 "[ . 1 .]" 1
64 1 4 TYR HA 1 47 TRP HE3 . . 4.760 4.224 3.812 4.687 . 0 0 "[ . 1 .]" 1
65 1 4 TYR HA 1 48 CYS H . . 3.490 3.122 2.941 3.571 0.081 12 0 "[ . 1 .]" 1
66 1 4 TYR HB3 1 5 LEU H . . 3.420 3.590 2.261 4.202 0.782 6 5 "[ -*+* 1 * .]" 1
67 1 4 TYR HB3 1 47 TRP HE3 . . 5.500 5.302 4.981 5.659 0.159 5 0 "[ . 1 .]" 1
68 1 4 TYR HB3 1 58 TRP H . . 4.760 3.807 2.200 4.805 0.045 15 0 "[ . 1 .]" 1
69 1 4 TYR QD 1 5 LEU H . . 7.080 4.178 3.505 4.648 . 0 0 "[ . 1 .]" 1
70 1 4 TYR QD 1 45 ALA MB . . 7.210 2.633 2.347 4.146 . 0 0 "[ . 1 .]" 1
71 1 4 TYR QD 1 46 CYS H . . 7.640 3.585 2.994 5.415 . 0 0 "[ . 1 .]" 1
72 1 4 TYR QD 1 47 TRP HA . . 7.640 2.979 2.592 3.532 . 0 0 "[ . 1 .]" 1
73 1 4 TYR QD 1 47 TRP QB . . 7.640 3.110 2.482 3.577 . 0 0 "[ . 1 .]" 1
74 1 4 TYR QD 1 47 TRP HE3 . . 6.490 3.331 2.136 3.624 . 0 0 "[ . 1 .]" 1
75 1 4 TYR QD 1 47 TRP HZ3 . . 6.620 3.896 3.209 4.793 . 0 0 "[ . 1 .]" 1
76 1 4 TYR QD 1 57 VAL MG2 . . 8.670 3.397 2.998 4.353 . 0 0 "[ . 1 .]" 1
77 1 4 TYR QD 1 58 TRP HB2 . . 7.360 5.368 3.854 6.058 . 0 0 "[ . 1 .]" 1
78 1 4 TYR QE 1 42 TYR H . . 7.630 4.078 3.558 5.572 . 0 0 "[ . 1 .]" 1
79 1 4 TYR QE 1 42 TYR HB3 . . 7.380 2.848 2.307 4.632 . 0 0 "[ . 1 .]" 1
80 1 4 TYR QE 1 45 ALA H . . 7.140 4.385 2.394 5.492 . 0 0 "[ . 1 .]" 1
81 1 4 TYR QE 1 45 ALA MB . . 6.770 2.717 2.135 3.609 . 0 0 "[ . 1 .]" 1
82 1 4 TYR QE 1 47 TRP QB . . 7.630 2.793 2.418 3.189 . 0 0 "[ . 1 .]" 1
83 1 4 TYR QE 1 47 TRP HE3 . . 6.490 2.951 2.762 3.161 . 0 0 "[ . 1 .]" 1
84 1 4 TYR QE 1 47 TRP HZ3 . . 6.610 3.311 2.619 4.813 . 0 0 "[ . 1 .]" 1
85 1 4 TYR QE 1 58 TRP HB3 . . 7.420 6.139 4.587 6.964 . 0 0 "[ . 1 .]" 1
86 1 5 LEU H 1 5 LEU HA . . 2.800 2.782 2.701 2.933 0.133 13 0 "[ . 1 .]" 1
87 1 5 LEU H 1 5 LEU HB3 . . 2.900 2.385 2.056 3.300 0.400 13 0 "[ . 1 .]" 1
88 1 5 LEU H 1 5 LEU HB2 . . 3.500 3.068 2.085 3.498 . 0 0 "[ . 1 .]" 1
89 1 5 LEU H 1 5 LEU HG . . 5.250 3.818 3.000 4.507 . 0 0 "[ . 1 .]" 1
90 1 5 LEU HA 1 6 VAL H . . 3.330 2.432 2.253 2.848 . 0 0 "[ . 1 .]" 1
91 1 5 LEU HB3 1 33 TYR QE . . 6.640 4.384 3.417 5.775 . 0 0 "[ . 1 .]" 1
92 1 5 LEU HB2 1 33 TYR QD . . 7.520 3.310 2.172 5.574 . 0 0 "[ . 1 .]" 1
93 1 5 LEU HB2 1 33 TYR QE . . 6.610 3.285 2.230 6.052 . 0 0 "[ . 1 .]" 1
94 1 5 LEU HG 1 6 VAL H . . 4.480 3.304 2.487 4.503 0.023 11 0 "[ . 1 .]" 1
95 1 5 LEU HG 1 6 VAL HA . . 5.500 4.360 3.735 5.690 0.190 11 0 "[ . 1 .]" 1
96 1 5 LEU HG 1 14 TYR QD . . 6.520 3.880 2.272 5.320 . 0 0 "[ . 1 .]" 1
97 1 5 LEU HG 1 14 TYR QE . . 6.830 4.277 2.750 5.466 . 0 0 "[ . 1 .]" 1
98 1 5 LEU HG 1 33 TYR QE . . 6.800 4.262 2.348 4.978 . 0 0 "[ . 1 .]" 1
99 1 5 LEU QD 1 6 VAL H . . 4.700 3.127 2.084 3.967 . 0 0 "[ . 1 .]" 1
100 1 5 LEU QD 1 6 VAL HA . . 6.280 4.108 2.759 5.281 . 0 0 "[ . 1 .]" 1
101 1 5 LEU QD 1 14 TYR QB . . 6.040 3.361 2.412 4.380 . 0 0 "[ . 1 .]" 1
102 1 5 LEU QD 1 14 TYR QD . . 7.680 2.872 2.201 4.263 . 0 0 "[ . 1 .]" 1
103 1 5 LEU QD 1 14 TYR QE . . 8.040 2.985 2.101 4.599 . 0 0 "[ . 1 .]" 1
104 1 5 LEU QD 1 29 CYS H . . 5.600 3.603 2.953 4.141 . 0 0 "[ . 1 .]" 1
105 1 5 LEU QD 1 29 CYS HA . . 4.640 2.702 2.018 3.632 . 0 0 "[ . 1 .]" 1
106 1 5 LEU QD 1 33 TYR QD . . 7.890 2.511 2.042 3.575 . 0 0 "[ . 1 .]" 1
107 1 5 LEU QD 1 33 TYR QE . . 6.520 3.068 2.103 4.340 . 0 0 "[ . 1 .]" 1
108 1 5 LEU QD 1 25 CYS HA . . 6.120 4.232 3.344 5.066 . 0 0 "[ . 1 .]" 1
109 1 5 LEU QD 1 28 GLU HA . . 5.630 4.686 4.081 5.087 . 0 0 "[ . 1 .]" 1
110 1 5 LEU QD 1 46 CYS QB . . 5.130 2.535 1.884 4.050 . 0 0 "[ . 1 .]" 1
111 1 6 VAL H 1 6 VAL HB . . 3.890 3.091 2.740 3.507 . 0 0 "[ . 1 .]" 1
112 1 6 VAL H 1 6 VAL MG1 . . 4.420 2.168 2.003 2.406 . 0 0 "[ . 1 .]" 1
113 1 6 VAL HA 1 6 VAL HB . . 2.770 2.445 2.334 2.581 . 0 0 "[ . 1 .]" 1
114 1 6 VAL HA 1 6 VAL MG2 . . 3.680 2.292 2.161 2.480 . 0 0 "[ . 1 .]" 1
115 1 6 VAL HA 1 7 ASP H . . 2.620 2.314 2.253 2.382 . 0 0 "[ . 1 .]" 1
116 1 6 VAL HA 1 7 ASP QB . . 4.320 4.118 3.979 4.688 0.368 11 0 "[ . 1 .]" 1
117 1 6 VAL HA 1 14 TYR QD . . 7.330 3.869 2.592 5.979 . 0 0 "[ . 1 .]" 1
118 1 6 VAL HA 1 14 TYR QE . . 7.450 4.159 2.184 6.671 . 0 0 "[ . 1 .]" 1
119 1 6 VAL HA 1 58 TRP HA . . 4.000 4.185 4.040 4.234 0.234 5 0 "[ . 1 .]" 1
120 1 6 VAL HA 1 58 TRP HB2 . . 5.100 2.891 2.530 3.735 . 0 0 "[ . 1 .]" 1
121 1 6 VAL HA 1 58 TRP HD1 . . 4.170 3.661 3.027 4.096 . 0 0 "[ . 1 .]" 1
122 1 6 VAL HA 1 60 LEU MD1 . . 6.190 5.080 4.780 5.187 . 0 0 "[ . 1 .]" 1
123 1 6 VAL HA 1 60 LEU MD2 . . 6.030 5.019 4.643 5.185 . 0 0 "[ . 1 .]" 1
124 1 6 VAL HB 1 7 ASP H . . 3.890 4.091 4.009 4.145 0.255 12 0 "[ . 1 .]" 1
125 1 6 VAL HB 1 58 TRP H . . 4.140 2.757 2.582 3.074 . 0 0 "[ . 1 .]" 1
126 1 6 VAL HB 1 58 TRP HB2 . . 4.170 2.504 2.237 3.179 . 0 0 "[ . 1 .]" 1
127 1 6 VAL HB 1 58 TRP HD1 . . 3.730 3.872 3.648 3.939 0.209 13 0 "[ . 1 .]" 1
128 1 6 VAL MG2 1 7 ASP H . . 4.510 2.269 2.163 2.409 . 0 0 "[ . 1 .]" 1
129 1 6 VAL MG2 1 11 GLY H . . 5.230 4.053 3.565 4.782 . 0 0 "[ . 1 .]" 1
130 1 6 VAL MG2 1 11 GLY HA2 . . 5.540 2.403 2.072 3.361 . 0 0 "[ . 1 .]" 1
131 1 6 VAL MG2 1 11 GLY HA3 . . 4.920 3.316 2.599 4.516 . 0 0 "[ . 1 .]" 1
132 1 6 VAL MG2 1 12 CYS H . . 6.000 4.424 4.001 5.035 . 0 0 "[ . 1 .]" 1
133 1 6 VAL MG2 1 12 CYS HA . . 6.120 4.882 4.121 5.313 . 0 0 "[ . 1 .]" 1
134 1 6 VAL MG2 1 56 ILE H . . 6.470 6.592 6.008 7.333 0.863 7 4 "[ *-+ 1 *.]" 1
135 1 6 VAL MG2 1 57 VAL HA . . 5.630 4.574 4.198 4.768 . 0 0 "[ . 1 .]" 1
136 1 6 VAL MG2 1 58 TRP HB3 . . 5.100 4.220 3.980 4.781 . 0 0 "[ . 1 .]" 1
137 1 6 VAL MG2 1 58 TRP HD1 . . 3.740 2.233 2.036 3.510 . 0 0 "[ . 1 .]" 1
138 1 6 VAL MG2 1 58 TRP HE1 . . 6.400 4.353 4.125 5.635 . 0 0 "[ . 1 .]" 1
139 1 6 VAL MG2 1 60 LEU H . . 5.810 2.754 2.160 3.668 . 0 0 "[ . 1 .]" 1
140 1 6 VAL MG1 1 7 ASP H . . 6.000 3.762 3.254 4.138 . 0 0 "[ . 1 .]" 1
141 1 6 VAL MG1 1 11 GLY HA3 . . 6.530 5.415 4.580 6.405 . 0 0 "[ . 1 .]" 1
142 1 6 VAL MG1 1 57 VAL H . . 5.940 3.795 3.107 4.752 . 0 0 "[ . 1 .]" 1
143 1 6 VAL MG1 1 57 VAL HA . . 4.020 3.000 2.327 3.349 . 0 0 "[ . 1 .]" 1
144 1 6 VAL MG1 1 58 TRP HA . . 4.950 3.475 3.216 4.089 . 0 0 "[ . 1 .]" 1
145 1 6 VAL MG1 1 60 LEU HA . . 5.350 4.129 2.939 5.570 0.220 2 0 "[ . 1 .]" 1
146 1 7 ASP H 1 7 ASP QB . . 3.110 2.238 2.025 2.852 . 0 0 "[ . 1 .]" 1
147 1 7 ASP H 1 12 CYS H . . 3.800 3.900 3.587 4.011 0.211 6 0 "[ . 1 .]" 1
148 1 7 ASP H 1 14 TYR QE . . 7.630 4.091 2.342 7.066 . 0 0 "[ . 1 .]" 1
149 1 7 ASP HA 1 8 LYS H . . 2.490 2.372 2.270 2.604 0.114 13 0 "[ . 1 .]" 1
150 1 7 ASP HA 1 9 ASN H . . 3.800 3.900 3.656 4.005 0.205 12 0 "[ . 1 .]" 1
151 1 7 ASP HA 1 14 TYR QE . . 6.830 4.054 2.317 6.424 . 0 0 "[ . 1 .]" 1
152 1 7 ASP QB 1 8 LYS H . . 4.070 3.564 2.979 3.865 . 0 0 "[ . 1 .]" 1
153 1 7 ASP QB 1 10 THR H . . 3.860 3.309 2.626 4.083 0.223 14 0 "[ . 1 .]" 1
154 1 7 ASP QB 1 11 GLY H . . 3.670 2.565 2.085 3.412 . 0 0 "[ . 1 .]" 1
155 1 7 ASP QB 1 12 CYS H . . 4.010 2.448 2.004 3.926 . 0 0 "[ . 1 .]" 1
156 1 7 ASP QB 1 14 TYR QE . . 6.980 3.714 2.332 5.991 . 0 0 "[ . 1 .]" 1
157 1 8 LYS H 1 8 LYS HA . . 3.020 2.881 2.811 2.932 . 0 0 "[ . 1 .]" 1
158 1 8 LYS H 1 8 LYS HB2 . . 3.140 2.163 2.081 2.334 . 0 0 "[ . 1 .]" 1
159 1 8 LYS H 1 8 LYS HB3 . . 3.080 3.312 3.142 3.432 0.352 6 0 "[ . 1 .]" 1
160 1 8 LYS H 1 8 LYS HG2 . . 3.980 3.972 3.098 4.527 0.547 13 3 "[ - . 1 +*.]" 1
161 1 8 LYS H 1 8 LYS HG3 . . 4.480 3.831 2.972 4.572 0.092 9 0 "[ . 1 .]" 1
162 1 8 LYS H 1 9 ASN H . . 3.020 2.346 1.985 2.567 . 0 0 "[ . 1 .]" 1
163 1 8 LYS H 1 60 LEU MD1 . . 6.530 5.343 4.694 5.878 . 0 0 "[ . 1 .]" 1
164 1 8 LYS HA 1 9 ASN H . . 3.860 3.434 3.283 3.539 . 0 0 "[ . 1 .]" 1
165 1 8 LYS HA 1 11 GLY H . . 4.200 4.334 3.712 4.431 0.231 5 0 "[ . 1 .]" 1
166 1 8 LYS HA 1 60 LEU MD1 . . 3.920 3.419 2.795 3.737 . 0 0 "[ . 1 .]" 1
167 1 8 LYS HA 1 60 LEU MD2 . . 4.510 2.929 2.446 3.401 . 0 0 "[ . 1 .]" 1
168 1 8 LYS HB2 1 9 ASN H . . 3.920 3.599 3.297 4.034 0.114 7 0 "[ . 1 .]" 1
169 1 8 LYS HB3 1 9 ASN H . . 3.920 3.813 3.361 4.071 0.151 6 0 "[ . 1 .]" 1
170 1 9 ASN H 1 9 ASN HB2 . . 3.050 2.137 2.043 2.297 . 0 0 "[ . 1 .]" 1
171 1 9 ASN H 1 9 ASN HB3 . . 3.420 3.359 3.304 3.428 0.008 13 0 "[ . 1 .]" 1
172 1 9 ASN H 1 10 THR H . . 2.830 2.742 2.445 2.994 0.164 9 0 "[ . 1 .]" 1
173 1 9 ASN H 1 10 THR MG . . 5.880 4.717 4.329 4.948 . 0 0 "[ . 1 .]" 1
174 1 9 ASN HB2 1 10 THR H . . 3.610 2.428 2.231 2.589 . 0 0 "[ . 1 .]" 1
175 1 9 ASN HB2 1 11 GLY H . . 4.040 4.197 3.857 4.312 0.272 15 0 "[ . 1 .]" 1
176 1 9 ASN HB3 1 10 THR H . . 3.760 2.368 2.306 2.461 . 0 0 "[ . 1 .]" 1
177 1 9 ASN HB3 1 11 GLY H . . 4.230 4.441 4.411 4.472 0.242 8 0 "[ . 1 .]" 1
178 1 10 THR H 1 10 THR HB . . 3.600 3.494 3.413 3.583 . 0 0 "[ . 1 .]" 1
179 1 10 THR H 1 10 THR MG . . 4.390 2.618 2.067 3.072 . 0 0 "[ . 1 .]" 1
180 1 10 THR H 1 11 GLY H . . 2.830 2.258 2.030 2.370 . 0 0 "[ . 1 .]" 1
181 1 10 THR H 1 12 CYS H . . 3.890 3.548 3.108 3.903 0.013 10 0 "[ . 1 .]" 1
182 1 10 THR HA 1 10 THR HB . . 2.590 2.617 2.483 2.721 0.131 14 0 "[ . 1 .]" 1
183 1 10 THR HA 1 10 THR MG . . 3.430 2.347 2.272 2.504 . 0 0 "[ . 1 .]" 1
184 1 10 THR HA 1 11 GLY H . . 3.860 3.434 3.360 3.521 . 0 0 "[ . 1 .]" 1
185 1 10 THR HB 1 12 CYS H . . 3.300 3.427 3.061 3.509 0.209 14 0 "[ . 1 .]" 1
186 1 10 THR MG 1 11 GLY H . . 5.970 4.225 3.965 4.366 . 0 0 "[ . 1 .]" 1
187 1 10 THR MG 1 12 CYS H . . 6.250 4.387 3.857 4.705 . 0 0 "[ . 1 .]" 1
188 1 11 GLY H 1 11 GLY HA3 . . 3.020 2.818 2.733 2.930 . 0 0 "[ . 1 .]" 1
189 1 11 GLY H 1 12 CYS H . . 3.050 2.687 2.437 2.900 . 0 0 "[ . 1 .]" 1
190 1 11 GLY H 1 60 LEU MD1 . . 5.130 4.289 3.155 5.211 0.081 15 0 "[ . 1 .]" 1
191 1 11 GLY H 1 60 LEU MD2 . . 6.120 4.090 2.829 5.156 . 0 0 "[ . 1 .]" 1
192 1 11 GLY H 1 65 CYS HB2 . . 5.500 5.310 4.633 5.962 0.462 9 0 "[ . 1 .]" 1
193 1 11 GLY HA2 1 58 TRP HD1 . . 5.280 3.920 3.102 5.650 0.370 9 0 "[ . 1 .]" 1
194 1 11 GLY HA2 1 60 LEU HG . . 5.190 4.526 2.853 5.348 0.158 15 0 "[ . 1 .]" 1
195 1 11 GLY HA2 1 60 LEU MD1 . . 5.190 3.132 2.022 4.383 . 0 0 "[ . 1 .]" 1
196 1 11 GLY HA3 1 60 LEU HG . . 4.850 4.507 3.360 5.358 0.508 4 1 "[ +. 1 .]" 1
197 1 11 GLY HA3 1 60 LEU MD1 . . 4.920 3.190 2.023 4.409 . 0 0 "[ . 1 .]" 1
198 1 11 GLY HA3 1 60 LEU MD2 . . 6.220 3.344 1.896 4.978 . 0 0 "[ . 1 .]" 1
199 1 12 CYS H 1 12 CYS HB2 . . 3.300 2.287 2.046 2.504 . 0 0 "[ . 1 .]" 1
200 1 12 CYS H 1 12 CYS HB3 . . 3.180 3.254 3.151 3.562 0.382 4 0 "[ . 1 .]" 1
201 1 12 CYS HA 1 58 TRP HD1 . . 4.570 4.154 3.156 4.791 0.221 12 0 "[ . 1 .]" 1
202 1 12 CYS HA 1 58 TRP HE1 . . 5.220 3.315 2.232 5.238 0.018 12 0 "[ . 1 .]" 1
203 1 12 CYS HA 1 65 CYS H . . 4.110 4.150 3.693 4.336 0.226 13 0 "[ . 1 .]" 1
204 1 12 CYS HA 1 65 CYS HB2 . . 3.670 2.483 2.155 3.862 0.192 14 0 "[ . 1 .]" 1
205 1 12 CYS HA 1 65 CYS HB3 . . 3.270 3.258 2.392 3.819 0.549 2 2 "[ + . 1 - .]" 1
206 1 14 TYR H 1 14 TYR HA . . 3.050 2.759 2.225 2.942 . 0 0 "[ . 1 .]" 1
207 1 14 TYR H 1 45 ALA MB . . 6.090 5.030 4.531 5.128 . 0 0 "[ . 1 .]" 1
208 1 16 CYS H 1 16 CYS HB2 . . 3.420 3.148 2.350 3.840 0.420 15 0 "[ . 1 .]" 1
209 1 16 CYS H 1 16 CYS HB3 . . 4.010 2.899 2.366 3.712 . 0 0 "[ . 1 .]" 1
210 1 16 CYS H 1 44 PHE HA . . 3.580 3.289 2.123 3.733 0.153 11 0 "[ . 1 .]" 1
211 1 16 CYS H 1 45 ALA HA . . 3.110 2.834 2.033 3.299 0.189 5 0 "[ . 1 .]" 1
212 1 16 CYS H 1 45 ALA MB . . 5.720 4.261 3.173 4.715 . 0 0 "[ . 1 .]" 1
213 1 16 CYS HA 1 17 LEU H . . 3.640 2.552 2.229 3.644 0.004 8 0 "[ . 1 .]" 1
214 1 17 LEU H 1 17 LEU HA . . 2.960 2.743 2.206 2.889 . 0 0 "[ . 1 .]" 1
215 1 17 LEU H 1 17 LEU HG . . 3.550 2.476 2.150 3.753 0.203 12 0 "[ . 1 .]" 1
216 1 17 LEU H 1 17 LEU MD1 . . 5.880 3.801 3.418 4.327 . 0 0 "[ . 1 .]" 1
217 1 17 LEU H 1 17 LEU MD2 . . 4.950 2.845 2.119 3.504 . 0 0 "[ . 1 .]" 1
218 1 19 LEU H 1 19 LEU HB3 . . 2.930 2.532 2.289 3.029 0.099 4 0 "[ . 1 .]" 1
219 1 19 LEU H 1 19 LEU HB2 . . 3.500 3.561 3.515 3.679 0.179 12 0 "[ . 1 .]" 1
220 1 19 LEU H 1 19 LEU HG . . 3.180 2.457 2.225 3.140 . 0 0 "[ . 1 .]" 1
221 1 19 LEU H 1 19 LEU MD1 . . 5.470 3.899 3.790 4.079 . 0 0 "[ . 1 .]" 1
222 1 19 LEU H 1 19 LEU MD2 . . 5.750 2.468 2.010 2.856 . 0 0 "[ . 1 .]" 1
223 1 19 LEU HA 1 19 LEU MD2 . . 4.020 3.924 3.678 4.091 0.071 11 0 "[ . 1 .]" 1
224 1 19 LEU HA 1 20 GLY H . . 2.710 2.352 2.213 2.479 . 0 0 "[ . 1 .]" 1
225 1 19 LEU HA 1 41 CYS H . . 5.000 5.175 5.086 5.228 0.228 3 0 "[ . 1 .]" 1
226 1 19 LEU HA 1 44 PHE QD . . 5.850 5.201 4.686 5.477 . 0 0 "[ . 1 .]" 1
227 1 19 LEU HA 1 44 PHE QE . . 7.340 5.773 5.331 6.015 . 0 0 "[ . 1 .]" 1
228 1 19 LEU HB3 1 20 GLY H . . 3.920 4.036 3.894 4.151 0.231 15 0 "[ . 1 .]" 1
229 1 19 LEU HB2 1 20 GLY H . . 3.760 2.815 2.519 3.257 . 0 0 "[ . 1 .]" 1
230 1 19 LEU HB2 1 43 ALA H . . 4.730 4.004 3.637 4.273 . 0 0 "[ . 1 .]" 1
231 1 19 LEU HG 1 20 GLY H . . 5.500 4.296 3.733 4.746 . 0 0 "[ . 1 .]" 1
232 1 19 LEU HG 1 44 PHE QD . . 7.190 5.988 5.327 6.390 . 0 0 "[ . 1 .]" 1
233 1 19 LEU HG 1 44 PHE QE . . 7.190 5.260 4.285 5.729 . 0 0 "[ . 1 .]" 1
234 1 19 LEU MD1 1 42 TYR HA . . 6.530 3.863 3.131 4.492 . 0 0 "[ . 1 .]" 1
235 1 19 LEU MD1 1 43 ALA H . . 5.850 4.129 3.583 4.473 . 0 0 "[ . 1 .]" 1
236 1 19 LEU MD1 1 43 ALA HA . . 5.540 3.509 2.265 3.931 . 0 0 "[ . 1 .]" 1
237 1 19 LEU MD1 1 44 PHE QD . . 7.130 5.851 5.691 5.939 . 0 0 "[ . 1 .]" 1
238 1 19 LEU MD1 1 44 PHE QE . . 7.530 5.479 5.065 5.814 . 0 0 "[ . 1 .]" 1
239 1 19 LEU MD2 1 20 GLY H . . 5.540 4.968 4.746 5.282 . 0 0 "[ . 1 .]" 1
240 1 19 LEU MD2 1 42 TYR HA . . 6.090 5.034 4.761 5.340 . 0 0 "[ . 1 .]" 1
241 1 19 LEU MD2 1 43 ALA H . . 4.510 4.265 4.070 4.584 0.074 11 0 "[ . 1 .]" 1
242 1 19 LEU MD2 1 43 ALA HA . . 4.820 2.332 2.120 2.596 . 0 0 "[ . 1 .]" 1
243 1 19 LEU MD2 1 43 ALA MB . . 7.560 3.055 2.847 3.464 . 0 0 "[ . 1 .]" 1
244 1 19 LEU MD2 1 44 PHE H . . 5.540 3.596 3.300 4.931 . 0 0 "[ . 1 .]" 1
245 1 19 LEU MD2 1 44 PHE QD . . 7.600 3.918 3.711 4.251 . 0 0 "[ . 1 .]" 1
246 1 19 LEU MD2 1 44 PHE QE . . 8.430 3.233 2.636 3.744 . 0 0 "[ . 1 .]" 1
247 1 20 GLY H 1 20 GLY HA2 . . 2.740 2.375 2.321 2.445 . 0 0 "[ . 1 .]" 1
248 1 20 GLY H 1 21 ASP H . . 3.950 3.025 2.494 3.379 . 0 0 "[ . 1 .]" 1
249 1 20 GLY H 1 40 TYR QD . . 6.960 5.547 4.882 5.984 . 0 0 "[ . 1 .]" 1
250 1 20 GLY H 1 41 CYS H . . 3.800 3.760 3.604 3.970 0.170 13 0 "[ . 1 .]" 1
251 1 20 GLY H 1 41 CYS HB2 . . 4.290 3.241 2.346 4.418 0.128 13 0 "[ . 1 .]" 1
252 1 20 GLY HA3 1 21 ASP H . . 2.930 2.898 2.734 3.284 0.354 7 0 "[ . 1 .]" 1
253 1 20 GLY HA2 1 21 ASP H . . 3.500 3.611 3.421 3.654 0.154 10 0 "[ . 1 .]" 1
254 1 21 ASP H 1 21 ASP QB . . 3.110 2.378 2.255 2.651 . 0 0 "[ . 1 .]" 1
255 1 21 ASP HA 1 22 ASN H . . 2.740 2.354 2.282 2.616 . 0 0 "[ . 1 .]" 1
256 1 21 ASP QB 1 22 ASN H . . 3.890 3.761 3.657 3.950 0.060 7 0 "[ . 1 .]" 1
257 1 21 ASP QB 1 41 CYS H . . 5.190 5.363 4.995 5.616 0.426 5 0 "[ . 1 .]" 1
258 1 22 ASN H 1 22 ASN QB . . 3.450 2.743 2.650 3.175 . 0 0 "[ . 1 .]" 1
259 1 22 ASN H 1 41 CYS H . . 3.980 4.163 4.131 4.195 0.215 5 0 "[ . 1 .]" 1
260 1 22 ASN HA 1 23 ASP H . . 2.770 2.733 2.507 2.925 0.155 12 0 "[ . 1 .]" 1
261 1 22 ASN HA 1 23 ASP QB . . 5.230 4.637 4.457 4.786 . 0 0 "[ . 1 .]" 1
262 1 22 ASN HA 1 25 CYS H . . 3.760 3.494 2.915 3.692 . 0 0 "[ . 1 .]" 1
263 1 22 ASN QB 1 23 ASP H . . 4.140 4.079 3.931 4.110 . 0 0 "[ . 1 .]" 1
264 1 22 ASN QB 1 25 CYS H . . 4.500 4.815 3.578 4.967 0.467 1 0 "[ . 1 .]" 1
265 1 22 ASN QB 1 26 LEU H . . 4.110 4.010 2.820 4.316 0.206 15 0 "[ . 1 .]" 1
266 1 22 ASN QB 1 41 CYS H . . 4.970 2.480 2.183 2.700 . 0 0 "[ . 1 .]" 1
267 1 23 ASP H 1 24 TYR H . . 3.420 2.276 2.098 2.506 . 0 0 "[ . 1 .]" 1
268 1 23 ASP HA 1 26 LEU H . . 3.500 3.692 3.632 3.722 0.222 7 0 "[ . 1 .]" 1
269 1 23 ASP QB 1 24 TYR H . . 4.420 2.251 2.088 2.418 . 0 0 "[ . 1 .]" 1
270 1 24 TYR H 1 24 TYR QB . . 2.870 2.304 2.168 2.404 . 0 0 "[ . 1 .]" 1
271 1 24 TYR H 1 25 CYS H . . 2.900 2.598 2.489 2.716 . 0 0 "[ . 1 .]" 1
272 1 24 TYR HA 1 25 CYS H . . 3.980 3.576 3.522 3.610 . 0 0 "[ . 1 .]" 1
273 1 24 TYR HA 1 27 ARG HB2 . . 3.640 2.313 2.207 2.645 . 0 0 "[ . 1 .]" 1
274 1 24 TYR HA 1 27 ARG HB3 . . 3.640 3.806 3.507 3.850 0.210 3 0 "[ . 1 .]" 1
275 1 24 TYR HA 1 27 ARG QG . . 4.070 3.595 2.917 4.403 0.333 15 0 "[ . 1 .]" 1
276 1 24 TYR QB 1 25 CYS H . . 3.300 2.601 2.405 2.826 . 0 0 "[ . 1 .]" 1
277 1 24 TYR QD 1 25 CYS H . . 7.020 4.113 3.855 4.283 . 0 0 "[ . 1 .]" 1
278 1 25 CYS H 1 25 CYS HA . . 2.710 2.788 2.741 2.858 0.148 5 0 "[ . 1 .]" 1
279 1 25 CYS H 1 25 CYS HB2 . . 3.210 2.397 2.185 2.540 . 0 0 "[ . 1 .]" 1
280 1 25 CYS H 1 25 CYS HB3 . . 3.450 3.121 2.449 3.564 0.114 7 0 "[ . 1 .]" 1
281 1 25 CYS HA 1 26 LEU H . . 3.860 3.625 3.589 3.648 . 0 0 "[ . 1 .]" 1
282 1 25 CYS HA 1 28 GLU H . . 3.830 3.532 2.913 3.923 0.093 7 0 "[ . 1 .]" 1
283 1 25 CYS HA 1 28 GLU HB2 . . 3.550 3.113 2.501 3.827 0.277 9 0 "[ . 1 .]" 1
284 1 25 CYS HA 1 29 CYS H . . 3.920 3.989 3.710 4.129 0.209 7 0 "[ . 1 .]" 1
285 1 25 CYS HA 1 46 CYS QB . . 4.730 3.115 2.507 4.159 . 0 0 "[ . 1 .]" 1
286 1 25 CYS HB2 1 26 LEU H . . 3.360 3.137 2.428 3.783 0.423 1 0 "[ . 1 .]" 1
287 1 25 CYS HB2 1 40 TYR H . . 5.500 4.469 3.724 5.626 0.126 5 0 "[ . 1 .]" 1
288 1 25 CYS HB2 1 40 TYR HA . . 4.230 3.148 2.276 4.204 . 0 0 "[ . 1 .]" 1
289 1 25 CYS HB3 1 26 LEU H . . 3.550 3.129 2.324 3.753 0.203 13 0 "[ . 1 .]" 1
290 1 25 CYS HB3 1 40 TYR H . . 4.660 3.903 3.297 4.839 0.179 5 0 "[ . 1 .]" 1
291 1 25 CYS HB3 1 40 TYR HA . . 4.140 3.171 2.463 4.381 0.241 5 0 "[ . 1 .]" 1
292 1 26 LEU H 1 26 LEU HA . . 2.960 2.779 2.715 2.859 . 0 0 "[ . 1 .]" 1
293 1 26 LEU H 1 26 LEU HB2 . . 3.000 2.008 1.992 2.045 . 0 0 "[ . 1 .]" 1
294 1 26 LEU H 1 26 LEU HB3 . . 3.200 3.074 3.025 3.359 0.159 12 0 "[ . 1 .]" 1
295 1 26 LEU H 1 26 LEU HG . . 3.640 3.777 3.168 3.859 0.219 14 0 "[ . 1 .]" 1
296 1 26 LEU H 1 26 LEU MD1 . . 5.410 3.872 3.540 3.990 . 0 0 "[ . 1 .]" 1
297 1 26 LEU H 1 26 LEU MD2 . . 5.410 4.276 4.130 4.413 . 0 0 "[ . 1 .]" 1
298 1 26 LEU H 1 27 ARG H . . 2.990 2.746 2.427 2.926 . 0 0 "[ . 1 .]" 1
299 1 26 LEU HA 1 27 ARG H . . 3.980 3.608 3.499 3.637 . 0 0 "[ . 1 .]" 1
300 1 26 LEU HA 1 29 CYS H . . 3.670 3.742 3.455 3.864 0.194 1 0 "[ . 1 .]" 1
301 1 26 LEU HA 1 30 LYS H . . 4.200 4.190 3.943 4.358 0.158 12 0 "[ . 1 .]" 1
302 1 26 LEU HA 1 39 GLY H . . 3.670 3.813 3.619 3.914 0.244 7 0 "[ . 1 .]" 1
303 1 26 LEU HB2 1 27 ARG H . . 3.670 3.363 3.000 3.627 . 0 0 "[ . 1 .]" 1
304 1 26 LEU HB3 1 27 ARG H . . 3.110 2.836 2.535 3.495 0.385 13 0 "[ . 1 .]" 1
305 1 26 LEU MD1 1 39 GLY H . . 5.910 3.940 3.583 4.492 . 0 0 "[ . 1 .]" 1
306 1 26 LEU MD2 1 39 GLY H . . 3.950 3.600 2.963 4.073 0.123 15 0 "[ . 1 .]" 1
307 1 26 LEU MD2 1 39 GLY HA2 . . 6.220 5.653 5.254 5.958 . 0 0 "[ . 1 .]" 1
308 1 27 ARG H 1 27 ARG HB2 . . 3.300 2.191 2.027 2.336 . 0 0 "[ . 1 .]" 1
309 1 27 ARG H 1 27 ARG HB3 . . 3.140 3.450 3.188 3.529 0.389 6 0 "[ . 1 .]" 1
310 1 27 ARG H 1 27 ARG QG . . 3.610 2.784 2.329 3.608 . 0 0 "[ . 1 .]" 1
311 1 27 ARG H 1 28 GLU H . . 3.020 2.740 2.456 2.846 . 0 0 "[ . 1 .]" 1
312 1 27 ARG HA 1 30 LYS H . . 3.500 3.497 3.144 3.666 0.166 9 0 "[ . 1 .]" 1
313 1 27 ARG HB2 1 28 GLU H . . 3.640 2.750 2.484 3.091 . 0 0 "[ . 1 .]" 1
314 1 27 ARG QG 1 28 GLU H . . 5.220 4.331 4.183 4.571 . 0 0 "[ . 1 .]" 1
315 1 28 GLU H 1 28 GLU HB2 . . 3.140 2.231 2.061 2.343 . 0 0 "[ . 1 .]" 1
316 1 28 GLU H 1 28 GLU HB3 . . 3.330 3.125 2.618 3.532 0.202 7 0 "[ . 1 .]" 1
317 1 28 GLU H 1 28 GLU QG . . 5.040 3.397 2.346 4.040 . 0 0 "[ . 1 .]" 1
318 1 28 GLU H 1 29 CYS H . . 3.110 2.751 2.629 2.953 . 0 0 "[ . 1 .]" 1
319 1 28 GLU H 1 30 LYS H . . 4.170 3.912 3.657 4.245 0.075 10 0 "[ . 1 .]" 1
320 1 28 GLU HA 1 29 CYS H . . 3.670 3.623 3.592 3.646 . 0 0 "[ . 1 .]" 1
321 1 28 GLU HA 1 31 GLN H . . 3.270 3.377 3.023 3.474 0.204 13 0 "[ . 1 .]" 1
322 1 28 GLU HB2 1 29 CYS H . . 3.420 3.163 2.553 3.672 0.252 6 0 "[ . 1 .]" 1
323 1 28 GLU HB3 1 29 CYS H . . 3.420 2.910 2.273 3.594 0.174 8 0 "[ . 1 .]" 1
324 1 29 CYS H 1 29 CYS HA . . 3.110 2.758 2.729 2.808 . 0 0 "[ . 1 .]" 1
325 1 29 CYS H 1 29 CYS HB2 . . 3.180 2.112 2.054 2.218 . 0 0 "[ . 1 .]" 1
326 1 29 CYS H 1 29 CYS HB3 . . 2.960 3.069 2.761 3.443 0.483 8 0 "[ . 1 .]" 1
327 1 29 CYS H 1 30 LYS H . . 2.990 2.670 2.488 2.812 . 0 0 "[ . 1 .]" 1
328 1 29 CYS HA 1 30 LYS H . . 3.670 3.582 3.515 3.638 . 0 0 "[ . 1 .]" 1
329 1 29 CYS HA 1 32 GLN H . . 4.070 4.073 3.589 4.256 0.186 3 0 "[ . 1 .]" 1
330 1 29 CYS HA 1 33 TYR QD . . 4.500 3.590 2.911 4.516 0.016 3 0 "[ . 1 .]" 1
331 1 29 CYS HB2 1 30 LYS H . . 3.490 3.502 2.962 3.694 0.204 7 0 "[ . 1 .]" 1
332 1 29 CYS HB2 1 38 GLY H . . 6.000 5.494 4.505 6.349 0.349 3 0 "[ . 1 .]" 1
333 1 29 CYS HB2 1 48 CYS HA . . 5.470 4.689 4.068 5.044 . 0 0 "[ . 1 .]" 1
334 1 29 CYS HB3 1 30 LYS H . . 3.210 3.075 2.529 3.604 0.394 14 0 "[ . 1 .]" 1
335 1 30 LYS H 1 30 LYS HA . . 2.990 2.826 2.771 2.878 . 0 0 "[ . 1 .]" 1
336 1 30 LYS H 1 30 LYS HB2 . . 2.870 2.177 2.048 2.288 . 0 0 "[ . 1 .]" 1
337 1 30 LYS H 1 30 LYS HB3 . . 2.830 2.867 2.663 3.113 0.283 2 0 "[ . 1 .]" 1
338 1 30 LYS H 1 30 LYS QG . . 4.700 3.799 3.603 4.020 . 0 0 "[ . 1 .]" 1
339 1 30 LYS H 1 31 GLN H . . 2.990 2.601 2.355 2.824 . 0 0 "[ . 1 .]" 1
340 1 30 LYS H 1 32 GLN H . . 4.140 4.354 4.316 4.373 0.233 15 0 "[ . 1 .]" 1
341 1 30 LYS HA 1 31 GLN H . . 3.580 3.593 3.496 3.641 0.061 6 0 "[ . 1 .]" 1
342 1 30 LYS HB2 1 31 GLN H . . 3.450 3.635 3.419 3.689 0.239 2 0 "[ . 1 .]" 1
343 1 30 LYS HB3 1 31 GLN H . . 3.420 2.836 2.401 3.517 0.097 2 0 "[ . 1 .]" 1
344 1 30 LYS QG 1 31 GLN H . . 5.970 4.255 3.849 4.771 . 0 0 "[ . 1 .]" 1
345 1 31 GLN H 1 31 GLN HA . . 3.000 2.906 2.883 2.915 . 0 0 "[ . 1 .]" 1
346 1 31 GLN H 1 32 GLN H . . 3.080 3.020 2.790 3.133 0.053 4 0 "[ . 1 .]" 1
347 1 31 GLN HA 1 32 GLN H . . 2.740 2.881 2.767 2.987 0.247 6 0 "[ . 1 .]" 1
348 1 31 GLN HA 1 33 TYR H . . 4.500 4.658 4.501 4.770 0.270 7 0 "[ . 1 .]" 1
349 1 31 GLN QB 1 32 GLN H . . 4.800 3.950 3.881 4.001 . 0 0 "[ . 1 .]" 1
350 1 31 GLN QB 1 34 GLY H . . 6.000 5.580 5.545 5.612 . 0 0 "[ . 1 .]" 1
351 1 31 GLN QG 1 34 GLY H . . 6.380 5.559 5.482 5.666 . 0 0 "[ . 1 .]" 1
352 1 32 GLN H 1 32 GLN HB2 . . 4.000 4.018 3.967 4.047 0.047 5 0 "[ . 1 .]" 1
353 1 32 GLN H 1 32 GLN HB3 . . 3.500 3.388 3.142 3.690 0.190 11 0 "[ . 1 .]" 1
354 1 32 GLN H 1 33 TYR H . . 3.180 1.816 1.766 1.879 . 0 0 "[ . 1 .]" 1
355 1 32 GLN H 1 34 GLY H . . 4.110 2.491 2.259 2.801 . 0 0 "[ . 1 .]" 1
356 1 32 GLN HA 1 33 TYR H . . 4.070 3.594 3.580 3.610 . 0 0 "[ . 1 .]" 1
357 1 32 GLN HB2 1 33 TYR H . . 4.500 4.019 3.758 4.259 . 0 0 "[ . 1 .]" 1
358 1 32 GLN HB2 1 33 TYR QD . . 7.420 5.087 4.139 6.045 . 0 0 "[ . 1 .]" 1
359 1 32 GLN HB2 1 33 TYR QE . . 7.600 6.027 4.462 7.420 . 0 0 "[ . 1 .]" 1
360 1 32 GLN HB3 1 33 TYR H . . 3.800 3.889 3.580 4.214 0.414 7 0 "[ . 1 .]" 1
361 1 33 TYR H 1 33 TYR HB2 . . 3.390 2.235 2.032 2.396 . 0 0 "[ . 1 .]" 1
362 1 33 TYR H 1 33 TYR HB3 . . 3.860 3.291 3.026 3.585 . 0 0 "[ . 1 .]" 1
363 1 33 TYR H 1 34 GLY H . . 3.050 2.688 2.272 3.165 0.115 8 0 "[ . 1 .]" 1
364 1 33 TYR HA 1 33 TYR HB3 . . 3.110 2.791 2.539 2.945 . 0 0 "[ . 1 .]" 1
365 1 33 TYR HA 1 34 GLY H . . 3.700 3.023 2.740 3.346 . 0 0 "[ . 1 .]" 1
366 1 33 TYR HB2 1 51 LEU QD . . 4.640 3.260 2.694 3.834 . 0 0 "[ . 1 .]" 1
367 1 33 TYR HB3 1 51 LEU QD . . 4.510 2.470 2.022 2.894 . 0 0 "[ . 1 .]" 1
368 1 33 TYR QD 1 48 CYS HB3 . . 7.140 4.749 3.693 5.608 . 0 0 "[ . 1 .]" 1
369 1 33 TYR QD 1 48 CYS HB2 . . 7.360 4.604 3.511 5.331 . 0 0 "[ . 1 .]" 1
370 1 33 TYR QD 1 51 LEU QD . . 6.960 2.689 1.942 3.565 . 0 0 "[ . 1 .]" 1
371 1 33 TYR QD 1 52 TYR QE . . 9.770 2.999 2.404 4.274 . 0 0 "[ . 1 .]" 1
372 1 33 TYR QD 1 55 ALA HA . . 7.640 4.417 3.622 4.921 . 0 0 "[ . 1 .]" 1
373 1 33 TYR QD 1 55 ALA MB . . 6.960 4.340 2.875 5.253 . 0 0 "[ . 1 .]" 1
374 1 33 TYR QD 1 57 VAL MG1 . . 8.670 7.081 6.408 7.467 . 0 0 "[ . 1 .]" 1
375 1 33 TYR QE 1 48 CYS HB2 . . 7.140 5.200 4.228 6.525 . 0 0 "[ . 1 .]" 1
376 1 33 TYR QE 1 51 LEU QD . . 7.950 3.314 2.323 4.385 . 0 0 "[ . 1 .]" 1
377 1 33 TYR QE 1 54 GLN HA . . 6.760 5.628 5.182 6.522 . 0 0 "[ . 1 .]" 1
378 1 33 TYR QE 1 55 ALA HA . . 7.450 2.588 2.163 3.266 . 0 0 "[ . 1 .]" 1
379 1 33 TYR QE 1 55 ALA MB . . 6.770 3.506 2.799 4.351 . 0 0 "[ . 1 .]" 1
380 1 33 TYR QE 1 57 VAL MG1 . . 7.850 5.635 4.841 6.223 . 0 0 "[ . 1 .]" 1
381 1 34 GLY H 1 34 GLY HA3 . . 2.930 2.665 2.245 2.961 0.031 3 0 "[ . 1 .]" 1
382 1 34 GLY H 1 35 LYS H . . 3.800 3.750 2.690 4.062 0.262 10 0 "[ . 1 .]" 1
383 1 34 GLY HA2 1 35 LYS H . . 3.000 2.570 2.243 3.561 0.561 7 1 "[ . + 1 .]" 1
384 1 34 GLY HA3 1 35 LYS H . . 3.500 3.229 3.061 3.666 0.166 4 0 "[ . 1 .]" 1
385 1 35 LYS H 1 35 LYS HA . . 3.000 2.874 2.847 2.934 . 0 0 "[ . 1 .]" 1
386 1 35 LYS H 1 35 LYS QB . . 3.800 2.344 2.290 2.451 . 0 0 "[ . 1 .]" 1
387 1 35 LYS H 1 35 LYS QG . . 4.830 2.595 2.326 3.797 . 0 0 "[ . 1 .]" 1
388 1 35 LYS H 1 36 GLY H . . 3.500 3.499 2.067 3.759 0.259 10 0 "[ . 1 .]" 1
389 1 35 LYS HA 1 36 GLY H . . 3.210 2.654 2.514 3.378 0.168 4 0 "[ . 1 .]" 1
390 1 35 LYS HA 1 37 ALA H . . 5.000 4.361 3.591 5.180 0.180 4 0 "[ . 1 .]" 1
391 1 35 LYS QB 1 36 GLY H . . 4.760 3.961 3.390 4.035 . 0 0 "[ . 1 .]" 1
392 1 35 LYS QG 1 36 GLY H . . 6.280 4.509 4.329 4.866 . 0 0 "[ . 1 .]" 1
393 1 36 GLY H 1 36 GLY HA2 . . 3.020 2.644 2.248 2.869 . 0 0 "[ . 1 .]" 1
394 1 36 GLY H 1 36 GLY HA3 . . 2.770 2.813 2.731 2.914 0.144 12 0 "[ . 1 .]" 1
395 1 36 GLY H 1 37 ALA H . . 2.830 2.253 1.979 2.870 0.040 15 0 "[ . 1 .]" 1
396 1 36 GLY H 1 37 ALA MB . . 6.340 3.597 2.913 4.306 . 0 0 "[ . 1 .]" 1
397 1 36 GLY HA2 1 37 ALA H . . 3.830 3.136 2.553 3.660 . 0 0 "[ . 1 .]" 1
398 1 36 GLY HA3 1 37 ALA H . . 3.640 3.363 2.865 3.654 0.014 4 0 "[ . 1 .]" 1
399 1 37 ALA H 1 38 GLY H . . 4.500 4.554 4.423 4.660 0.160 13 0 "[ . 1 .]" 1
400 1 37 ALA HA 1 38 GLY H . . 2.960 2.496 2.223 2.722 . 0 0 "[ . 1 .]" 1
401 1 37 ALA HA 1 50 HIS HB2 . . 3.700 3.153 2.377 3.876 0.176 6 0 "[ . 1 .]" 1
402 1 37 ALA HA 1 50 HIS HB3 . . 3.700 2.471 2.121 3.242 . 0 0 "[ . 1 .]" 1
403 1 37 ALA MB 1 38 GLY H . . 4.730 2.488 2.160 3.235 . 0 0 "[ . 1 .]" 1
404 1 37 ALA MB 1 38 GLY HA2 . . 4.230 3.969 3.794 4.181 . 0 0 "[ . 1 .]" 1
405 1 37 ALA MB 1 51 LEU HA . . 6.500 3.786 2.857 5.415 . 0 0 "[ . 1 .]" 1
406 1 37 ALA MB 1 51 LEU QD . . 5.880 2.539 2.069 3.591 . 0 0 "[ . 1 .]" 1
407 1 38 GLY H 1 38 GLY HA2 . . 3.140 2.920 2.831 2.961 . 0 0 "[ . 1 .]" 1
408 1 38 GLY H 1 38 GLY HA3 . . 3.080 2.604 2.426 2.777 . 0 0 "[ . 1 .]" 1
409 1 38 GLY H 1 49 THR H . . 3.300 3.359 3.176 3.473 0.173 7 0 "[ . 1 .]" 1
410 1 38 GLY H 1 50 HIS HD2 . . 4.320 4.135 2.682 4.495 0.175 11 0 "[ . 1 .]" 1
411 1 38 GLY H 1 51 LEU QD . . 6.530 4.041 3.138 4.782 . 0 0 "[ . 1 .]" 1
412 1 38 GLY HA2 1 39 GLY H . . 2.870 2.847 2.542 3.348 0.478 14 0 "[ . 1 .]" 1
413 1 38 GLY HA3 1 39 GLY H . . 2.900 2.721 2.446 3.371 0.471 7 0 "[ . 1 .]" 1
414 1 39 GLY H 1 39 GLY HA3 . . 2.930 2.714 2.249 2.851 . 0 0 "[ . 1 .]" 1
415 1 39 GLY H 1 40 TYR H . . 5.000 4.408 4.322 4.674 . 0 0 "[ . 1 .]" 1
416 1 39 GLY H 1 48 CYS HA . . 4.290 4.233 3.440 4.477 0.187 13 0 "[ . 1 .]" 1
417 1 39 GLY H 1 49 THR MG . . 4.020 3.464 3.355 3.529 . 0 0 "[ . 1 .]" 1
418 1 39 GLY HA2 1 40 TYR H . . 2.800 2.581 2.407 2.894 0.094 7 0 "[ . 1 .]" 1
419 1 39 GLY HA2 1 48 CYS HA . . 3.890 2.357 2.154 3.492 . 0 0 "[ . 1 .]" 1
420 1 39 GLY HA2 1 49 THR H . . 3.670 3.138 2.848 3.712 0.042 7 0 "[ . 1 .]" 1
421 1 39 GLY HA3 1 40 TYR H . . 3.080 2.681 2.477 2.862 . 0 0 "[ . 1 .]" 1
422 1 39 GLY HA3 1 48 CYS HA . . 4.070 2.204 2.079 2.286 . 0 0 "[ . 1 .]" 1
423 1 39 GLY HA3 1 49 THR H . . 3.550 3.697 3.142 3.828 0.278 6 0 "[ . 1 .]" 1
424 1 40 TYR H 1 40 TYR HA . . 2.870 2.875 2.827 2.900 0.030 6 0 "[ . 1 .]" 1
425 1 40 TYR H 1 40 TYR HB3 . . 3.730 3.563 3.396 3.643 . 0 0 "[ . 1 .]" 1
426 1 40 TYR H 1 40 TYR HB2 . . 3.830 3.739 3.683 3.828 . 0 0 "[ . 1 .]" 1
427 1 40 TYR H 1 46 CYS HA . . 4.170 4.333 4.270 4.379 0.209 7 0 "[ . 1 .]" 1
428 1 40 TYR H 1 47 TRP H . . 3.420 3.194 2.723 3.470 0.050 14 0 "[ . 1 .]" 1
429 1 40 TYR H 1 47 TRP QB . . 4.880 3.537 3.324 4.142 . 0 0 "[ . 1 .]" 1
430 1 40 TYR H 1 47 TRP HD1 . . 5.130 4.053 3.858 4.586 . 0 0 "[ . 1 .]" 1
431 1 40 TYR H 1 48 CYS HA . . 3.670 3.638 3.457 3.815 0.145 8 0 "[ . 1 .]" 1
432 1 40 TYR HA 1 40 TYR HB3 . . 3.050 2.400 2.368 2.450 . 0 0 "[ . 1 .]" 1
433 1 40 TYR HA 1 40 TYR HB2 . . 3.080 2.678 2.606 2.730 . 0 0 "[ . 1 .]" 1
434 1 40 TYR HA 1 41 CYS H . . 2.990 2.580 2.492 2.684 . 0 0 "[ . 1 .]" 1
435 1 40 TYR HB3 1 41 CYS H . . 3.300 3.508 3.453 3.550 0.250 6 0 "[ . 1 .]" 1
436 1 40 TYR HB2 1 41 CYS H . . 3.020 2.327 2.097 2.541 . 0 0 "[ . 1 .]" 1
437 1 40 TYR QD 1 41 CYS H . . 7.240 3.684 3.118 4.061 . 0 0 "[ . 1 .]" 1
438 1 40 TYR QD 1 41 CYS HA . . 7.640 4.174 3.846 4.383 . 0 0 "[ . 1 .]" 1
439 1 40 TYR QD 1 42 TYR HB2 . . 6.930 3.787 3.341 4.292 . 0 0 "[ . 1 .]" 1
440 1 40 TYR QD 1 47 TRP HD1 . . 6.680 4.311 3.935 4.923 . 0 0 "[ . 1 .]" 1
441 1 40 TYR QD 1 49 THR MG . . 7.370 3.171 2.686 3.584 . 0 0 "[ . 1 .]" 1
442 1 40 TYR QE 1 42 TYR HA . . 7.630 4.994 3.975 5.737 . 0 0 "[ . 1 .]" 1
443 1 40 TYR QE 1 42 TYR HB2 . . 6.490 4.145 3.631 4.776 . 0 0 "[ . 1 .]" 1
444 1 40 TYR QE 1 42 TYR QD . . 9.770 2.765 2.459 2.956 . 0 0 "[ . 1 .]" 1
445 1 40 TYR QE 1 47 TRP HD1 . . 5.930 3.177 2.661 3.756 . 0 0 "[ . 1 .]" 1
446 1 40 TYR QE 1 47 TRP HE1 . . 7.630 4.372 3.876 5.334 . 0 0 "[ . 1 .]" 1
447 1 40 TYR QE 1 49 THR MG . . 6.490 2.248 2.162 2.369 . 0 0 "[ . 1 .]" 1
448 1 41 CYS H 1 41 CYS HB2 . . 3.390 2.460 2.192 2.864 . 0 0 "[ . 1 .]" 1
449 1 41 CYS H 1 41 CYS HB3 . . 3.240 3.115 2.463 3.588 0.348 8 0 "[ . 1 .]" 1
450 1 41 CYS H 1 42 TYR H . . 4.010 4.229 4.206 4.262 0.252 11 0 "[ . 1 .]" 1
451 1 41 CYS HA 1 42 TYR H . . 2.870 2.271 2.248 2.306 . 0 0 "[ . 1 .]" 1
452 1 41 CYS HA 1 45 ALA H . . 4.170 4.204 4.006 4.356 0.186 5 0 "[ . 1 .]" 1
453 1 41 CYS HA 1 45 ALA MB . . 6.530 5.333 5.101 5.429 . 0 0 "[ . 1 .]" 1
454 1 41 CYS HA 1 46 CYS HA . . 3.210 2.498 2.138 2.730 . 0 0 "[ . 1 .]" 1
455 1 41 CYS HA 1 46 CYS QB . . 5.190 4.084 3.265 4.492 . 0 0 "[ . 1 .]" 1
456 1 41 CYS HA 1 47 TRP H . . 3.580 3.514 3.152 3.733 0.153 6 0 "[ . 1 .]" 1
457 1 41 CYS HB3 1 42 TYR H . . 3.920 4.156 3.866 4.512 0.592 5 5 "[ +* *1 - *]" 1
458 1 42 TYR H 1 42 TYR HB3 . . 3.550 3.044 2.994 3.209 . 0 0 "[ . 1 .]" 1
459 1 42 TYR H 1 42 TYR HB2 . . 3.700 1.905 1.896 1.912 . 0 0 "[ . 1 .]" 1
460 1 42 TYR H 1 45 ALA H . . 3.520 3.412 3.027 3.693 0.173 5 0 "[ . 1 .]" 1
461 1 42 TYR H 1 46 CYS HA . . 4.040 3.095 2.284 3.549 . 0 0 "[ . 1 .]" 1
462 1 42 TYR H 1 47 TRP H . . 4.070 2.965 2.566 3.517 . 0 0 "[ . 1 .]" 1
463 1 42 TYR H 1 47 TRP QB . . 5.500 3.668 2.964 3.963 . 0 0 "[ . 1 .]" 1
464 1 42 TYR HA 1 43 ALA H . . 2.800 2.827 2.747 2.886 0.086 5 0 "[ . 1 .]" 1
465 1 42 TYR HB3 1 43 ALA H . . 3.730 2.137 2.018 2.304 . 0 0 "[ . 1 .]" 1
466 1 42 TYR HB3 1 46 CYS HA . . 5.500 5.525 4.695 6.053 0.553 3 1 "[ + . 1 .]" 1
467 1 42 TYR HB3 1 47 TRP H . . 5.440 4.959 4.345 5.575 0.135 7 0 "[ . 1 .]" 1
468 1 42 TYR HB2 1 43 ALA H . . 4.140 3.628 3.543 3.729 . 0 0 "[ . 1 .]" 1
469 1 42 TYR HB2 1 47 TRP H . . 4.630 3.335 2.796 3.947 . 0 0 "[ . 1 .]" 1
470 1 42 TYR QD 1 43 ALA H . . 7.300 2.338 2.122 2.820 . 0 0 "[ . 1 .]" 1
471 1 42 TYR QD 1 43 ALA MB . . 8.110 3.459 3.082 3.732 . 0 0 "[ . 1 .]" 1
472 1 42 TYR QD 1 47 TRP QB . . 7.640 2.567 2.136 3.348 . 0 0 "[ . 1 .]" 1
473 1 42 TYR QD 1 47 TRP HE3 . . 7.080 3.761 3.103 4.920 . 0 0 "[ . 1 .]" 1
474 1 42 TYR QE 1 43 ALA MB . . 8.570 4.826 4.563 5.362 . 0 0 "[ . 1 .]" 1
475 1 42 TYR QE 1 47 TRP HE3 . . 7.630 4.616 3.705 5.643 . 0 0 "[ . 1 .]" 1
476 1 43 ALA H 1 43 ALA HA . . 2.620 2.750 2.733 2.759 0.139 2 0 "[ . 1 .]" 1
477 1 43 ALA H 1 44 PHE H . . 4.010 4.036 2.948 4.174 0.164 8 0 "[ . 1 .]" 1
478 1 43 ALA HA 1 44 PHE H . . 3.890 2.439 2.307 3.658 . 0 0 "[ . 1 .]" 1
479 1 43 ALA HA 1 44 PHE QD . . 6.630 3.773 3.087 4.847 . 0 0 "[ . 1 .]" 1
480 1 43 ALA HA 1 44 PHE QE . . 7.620 4.409 3.960 5.471 . 0 0 "[ . 1 .]" 1
481 1 44 PHE H 1 45 ALA H . . 3.760 2.848 2.699 3.147 . 0 0 "[ . 1 .]" 1
482 1 44 PHE HA 1 45 ALA H . . 3.420 2.912 2.623 3.152 . 0 0 "[ . 1 .]" 1
483 1 44 PHE QB 1 45 ALA H . . 5.480 3.871 3.719 3.975 . 0 0 "[ . 1 .]" 1
484 1 45 ALA HA 1 46 CYS H . . 2.680 2.401 2.233 2.621 . 0 0 "[ . 1 .]" 1
485 1 45 ALA HA 1 46 CYS QB . . 4.230 4.207 3.791 4.468 0.238 11 0 "[ . 1 .]" 1
486 1 45 ALA MB 1 46 CYS H . . 4.200 2.654 2.177 3.047 . 0 0 "[ . 1 .]" 1
487 1 45 ALA MB 1 46 CYS HA . . 6.530 4.304 4.205 4.377 . 0 0 "[ . 1 .]" 1
488 1 46 CYS H 1 46 CYS QB . . 3.050 2.304 2.164 2.466 . 0 0 "[ . 1 .]" 1
489 1 46 CYS HA 1 47 TRP H . . 2.680 2.249 2.219 2.307 . 0 0 "[ . 1 .]" 1
490 1 46 CYS HA 1 47 TRP QB . . 4.010 4.149 4.010 4.200 0.190 1 0 "[ . 1 .]" 1
491 1 47 TRP H 1 47 TRP QB . . 3.270 2.274 2.213 2.509 . 0 0 "[ . 1 .]" 1
492 1 47 TRP H 1 47 TRP HD1 . . 5.500 4.624 4.342 4.732 . 0 0 "[ . 1 .]" 1
493 1 47 TRP H 1 48 CYS H . . 4.260 4.421 4.278 4.468 0.208 4 0 "[ . 1 .]" 1
494 1 47 TRP HA 1 47 TRP HE3 . . 5.380 3.642 3.440 3.913 . 0 0 "[ . 1 .]" 1
495 1 47 TRP HA 1 48 CYS H . . 2.900 2.212 2.205 2.237 . 0 0 "[ . 1 .]" 1
496 1 47 TRP QB 1 47 TRP HE3 . . 3.890 2.341 2.310 2.378 . 0 0 "[ . 1 .]" 1
497 1 47 TRP QB 1 48 CYS H . . 4.010 3.899 3.770 3.956 . 0 0 "[ . 1 .]" 1
498 1 47 TRP HD1 1 48 CYS H . . 5.500 3.828 3.364 4.153 . 0 0 "[ . 1 .]" 1
499 1 47 TRP HD1 1 48 CYS HA . . 5.190 3.674 3.317 3.903 . 0 0 "[ . 1 .]" 1
500 1 47 TRP HD1 1 49 THR HA . . 5.350 4.208 3.607 4.785 . 0 0 "[ . 1 .]" 1
501 1 47 TRP HD1 1 49 THR HB . . 4.940 2.281 2.034 2.809 . 0 0 "[ . 1 .]" 1
502 1 47 TRP HD1 1 49 THR MG . . 3.520 2.827 2.607 2.982 . 0 0 "[ . 1 .]" 1
503 1 47 TRP HE1 1 49 THR MG . . 4.480 3.802 3.596 3.902 . 0 0 "[ . 1 .]" 1
504 1 47 TRP HH2 1 47 TRP HZ3 . . 2.400 2.444 2.443 2.445 0.045 2 0 "[ . 1 .]" 1
505 1 48 CYS H 1 48 CYS HB3 . . 3.270 3.542 3.099 3.665 0.395 15 0 "[ . 1 .]" 1
506 1 48 CYS H 1 48 CYS HB2 . . 3.520 2.343 2.188 2.495 . 0 0 "[ . 1 .]" 1
507 1 48 CYS H 1 51 LEU QD . . 6.470 3.567 3.144 3.801 . 0 0 "[ . 1 .]" 1
508 1 48 CYS HA 1 49 THR H . . 2.740 2.416 2.350 2.487 . 0 0 "[ . 1 .]" 1
509 1 48 CYS HA 1 49 THR MG . . 5.320 3.179 2.899 3.429 . 0 0 "[ . 1 .]" 1
510 1 48 CYS HA 1 51 LEU QD . . 6.060 3.822 3.537 3.985 . 0 0 "[ . 1 .]" 1
511 1 48 CYS HB3 1 51 LEU QD . . 4.570 2.053 1.888 2.235 . 0 0 "[ . 1 .]" 1
512 1 48 CYS HB2 1 49 THR H . . 3.800 4.071 3.936 4.317 0.517 8 1 "[ . + 1 .]" 1
513 1 48 CYS HB2 1 51 LEU QD . . 4.570 2.216 2.038 2.676 . 0 0 "[ . 1 .]" 1
514 1 49 THR H 1 49 THR HB . . 3.580 3.435 3.309 3.514 . 0 0 "[ . 1 .]" 1
515 1 49 THR H 1 49 THR MG . . 4.670 2.335 2.190 2.453 . 0 0 "[ . 1 .]" 1
516 1 49 THR H 1 51 LEU QD . . 6.470 3.404 2.762 3.836 . 0 0 "[ . 1 .]" 1
517 1 49 THR HA 1 50 HIS H . . 2.710 2.836 2.484 2.950 0.240 2 0 "[ . 1 .]" 1
518 1 49 THR HA 1 51 LEU H . . 3.830 3.934 3.543 4.108 0.278 6 0 "[ . 1 .]" 1
519 1 49 THR HA 1 51 LEU QD . . 5.880 3.452 2.786 3.855 . 0 0 "[ . 1 .]" 1
520 1 49 THR MG 1 50 HIS H . . 4.920 3.800 3.622 4.152 . 0 0 "[ . 1 .]" 1
521 1 49 THR MG 1 51 LEU QD . . 7.560 4.581 4.127 4.872 . 0 0 "[ . 1 .]" 1
522 1 50 HIS H 1 50 HIS HA . . 2.800 2.827 2.772 2.877 0.077 8 0 "[ . 1 .]" 1
523 1 50 HIS H 1 50 HIS HB2 . . 3.730 3.142 2.837 3.520 . 0 0 "[ . 1 .]" 1
524 1 50 HIS H 1 50 HIS HB3 . . 3.670 3.502 3.081 3.899 0.229 8 0 "[ . 1 .]" 1
525 1 50 HIS H 1 51 LEU H . . 3.050 2.541 1.941 3.183 0.133 5 0 "[ . 1 .]" 1
526 1 50 HIS HA 1 50 HIS HD2 . . 5.000 4.357 3.890 4.836 . 0 0 "[ . 1 .]" 1
527 1 50 HIS HA 1 50 HIS HE1 . . 5.470 4.733 4.509 5.039 . 0 0 "[ . 1 .]" 1
528 1 50 HIS HA 1 51 LEU H . . 2.960 2.671 2.411 2.991 0.031 14 0 "[ . 1 .]" 1
529 1 50 HIS HA 1 51 LEU QD . . 6.030 4.351 3.705 4.652 . 0 0 "[ . 1 .]" 1
530 1 50 HIS HB2 1 50 HIS HD2 . . 3.890 3.031 2.717 3.852 . 0 0 "[ . 1 .]" 1
531 1 50 HIS HB3 1 51 LEU H . . 4.230 4.378 4.173 4.565 0.335 3 0 "[ . 1 .]" 1
532 1 51 LEU H 1 51 LEU HB2 . . 3.080 2.566 2.515 2.636 . 0 0 "[ . 1 .]" 1
533 1 51 LEU H 1 51 LEU HB3 . . 3.800 3.659 3.548 3.730 . 0 0 "[ . 1 .]" 1
534 1 51 LEU H 1 51 LEU HG . . 3.500 3.034 2.497 3.787 0.287 6 0 "[ . 1 .]" 1
535 1 51 LEU H 1 52 TYR H . . 5.000 4.513 4.462 4.620 . 0 0 "[ . 1 .]" 1
536 1 51 LEU HA 1 51 LEU HB3 . . 3.020 2.427 2.351 2.503 . 0 0 "[ . 1 .]" 1
537 1 51 LEU HA 1 51 LEU QD . . 3.920 2.179 1.980 2.321 . 0 0 "[ . 1 .]" 1
538 1 51 LEU HA 1 52 TYR H . . 2.520 2.581 2.388 2.712 0.192 14 0 "[ . 1 .]" 1
539 1 51 LEU HB2 1 52 TYR H . . 3.550 3.392 3.059 3.748 0.198 4 0 "[ . 1 .]" 1
540 1 51 LEU HB3 1 52 TYR H . . 3.180 2.334 2.128 2.683 . 0 0 "[ . 1 .]" 1
541 1 51 LEU QD 1 52 TYR H . . 4.950 3.484 3.191 3.764 . 0 0 "[ . 1 .]" 1
542 1 51 LEU QD 1 55 ALA MB . . 5.790 2.257 1.898 2.842 . 0 0 "[ . 1 .]" 1
543 1 51 LEU QD 1 57 VAL HA . . 5.500 4.977 4.728 5.272 . 0 0 "[ . 1 .]" 1
544 1 51 LEU QD 1 57 VAL MG1 . . 5.760 4.204 3.662 5.241 . 0 0 "[ . 1 .]" 1
545 1 52 TYR H 1 52 TYR HA . . 2.870 2.937 2.935 2.939 0.069 2 0 "[ . 1 .]" 1
546 1 52 TYR H 1 52 TYR HB2 . . 3.200 3.297 3.267 3.373 0.173 12 0 "[ . 1 .]" 1
547 1 52 TYR H 1 52 TYR HB3 . . 3.200 3.300 3.200 3.340 0.140 7 0 "[ . 1 .]" 1
548 1 52 TYR H 1 52 TYR QD . . 5.620 2.676 2.548 2.739 . 0 0 "[ . 1 .]" 1
549 1 52 TYR H 1 55 ALA MB . . 4.640 3.128 2.221 3.697 . 0 0 "[ . 1 .]" 1
550 1 52 TYR HA 1 53 GLU H . . 2.800 2.704 2.593 2.792 . 0 0 "[ . 1 .]" 1
551 1 52 TYR HB2 1 53 GLU H . . 3.080 2.160 1.986 2.391 . 0 0 "[ . 1 .]" 1
552 1 52 TYR HB2 1 54 GLN H . . 3.610 2.371 2.321 2.450 . 0 0 "[ . 1 .]" 1
553 1 52 TYR HB3 1 53 GLU H . . 3.080 3.125 3.008 3.270 0.190 12 0 "[ . 1 .]" 1
554 1 52 TYR HB3 1 54 GLN H . . 3.890 4.081 4.057 4.120 0.230 13 0 "[ . 1 .]" 1
555 1 52 TYR QD 1 53 GLU H . . 7.640 3.954 3.811 4.162 . 0 0 "[ . 1 .]" 1
556 1 52 TYR QD 1 54 GLN QB . . 7.640 2.291 2.097 3.016 . 0 0 "[ . 1 .]" 1
557 1 52 TYR QD 1 54 GLN QG . . 8.520 4.184 3.907 4.829 . 0 0 "[ . 1 .]" 1
558 1 52 TYR QD 1 55 ALA HA . . 7.640 4.383 3.853 5.114 . 0 0 "[ . 1 .]" 1
559 1 52 TYR QE 1 54 GLN QB . . 7.630 3.140 2.574 4.211 . 0 0 "[ . 1 .]" 1
560 1 52 TYR QE 1 54 GLN QG . . 8.510 5.140 4.633 6.185 . 0 0 "[ . 1 .]" 1
561 1 52 TYR QE 1 55 ALA HA . . 6.610 4.450 3.389 5.361 . 0 0 "[ . 1 .]" 1
562 1 52 TYR QE 1 55 ALA MB . . 8.320 4.512 2.697 5.778 . 0 0 "[ . 1 .]" 1
563 1 53 GLU H 1 53 GLU HA . . 2.770 2.744 2.666 2.801 0.031 13 0 "[ . 1 .]" 1
564 1 53 GLU H 1 53 GLU QB . . 3.740 2.300 2.109 2.523 . 0 0 "[ . 1 .]" 1
565 1 53 GLU H 1 53 GLU QG . . 4.800 3.014 2.195 4.029 . 0 0 "[ . 1 .]" 1
566 1 53 GLU H 1 54 GLN H . . 2.960 2.705 2.584 2.881 . 0 0 "[ . 1 .]" 1
567 1 53 GLU H 1 55 ALA H . . 4.500 4.325 4.133 4.581 0.081 5 0 "[ . 1 .]" 1
568 1 53 GLU HA 1 54 GLN H . . 3.360 3.512 3.437 3.575 0.215 4 0 "[ . 1 .]" 1
569 1 53 GLU HA 1 55 ALA H . . 4.500 3.475 3.079 3.907 . 0 0 "[ . 1 .]" 1
570 1 53 GLU HA 1 55 ALA MB . . 6.090 4.269 3.726 5.074 . 0 0 "[ . 1 .]" 1
571 1 53 GLU QB 1 54 GLN H . . 4.390 3.236 2.884 3.770 . 0 0 "[ . 1 .]" 1
572 1 53 GLU QG 1 54 GLN H . . 4.950 3.587 2.226 4.608 . 0 0 "[ . 1 .]" 1
573 1 54 GLN H 1 54 GLN HA . . 2.990 2.882 2.842 2.918 . 0 0 "[ . 1 .]" 1
574 1 54 GLN H 1 54 GLN QB . . 2.930 2.226 2.107 2.340 . 0 0 "[ . 1 .]" 1
575 1 54 GLN H 1 55 ALA H . . 2.680 2.791 2.446 2.891 0.211 6 0 "[ . 1 .]" 1
576 1 54 GLN H 1 55 ALA MB . . 6.250 4.309 4.022 4.515 . 0 0 "[ . 1 .]" 1
577 1 54 GLN HA 1 55 ALA H . . 3.500 3.096 2.926 3.366 . 0 0 "[ . 1 .]" 1
578 1 54 GLN QB 1 55 ALA H . . 3.800 3.763 3.377 3.926 0.126 5 0 "[ . 1 .]" 1
579 1 54 GLN QG 1 55 ALA H . . 6.380 4.672 4.465 4.938 . 0 0 "[ . 1 .]" 1
580 1 55 ALA H 1 55 ALA HA . . 2.830 2.858 2.765 2.937 0.107 5 0 "[ . 1 .]" 1
581 1 55 ALA H 1 55 ALA MB . . 3.430 2.207 2.127 2.330 . 0 0 "[ . 1 .]" 1
582 1 55 ALA HA 1 56 ILE H . . 2.490 2.255 2.200 2.397 . 0 0 "[ . 1 .]" 1
583 1 55 ALA MB 1 56 ILE H . . 4.510 3.424 2.953 3.732 . 0 0 "[ . 1 .]" 1
584 1 55 ALA MB 1 57 VAL MG1 . . 6.440 3.663 2.807 4.949 . 0 0 "[ . 1 .]" 1
585 1 56 ILE H 1 56 ILE HB . . 2.870 2.546 2.370 2.657 . 0 0 "[ . 1 .]" 1
586 1 56 ILE H 1 56 ILE MD . . 5.630 3.190 2.156 3.860 . 0 0 "[ . 1 .]" 1
587 1 56 ILE HA 1 56 ILE MD . . 4.640 2.635 2.037 3.873 . 0 0 "[ . 1 .]" 1
588 1 56 ILE HA 1 57 VAL H . . 2.490 2.282 2.180 2.360 . 0 0 "[ . 1 .]" 1
589 1 56 ILE HA 1 57 VAL MG2 . . 6.060 5.145 5.012 5.255 . 0 0 "[ . 1 .]" 1
590 1 56 ILE HA 1 57 VAL MG1 . . 6.370 2.984 2.665 4.216 . 0 0 "[ . 1 .]" 1
591 1 56 ILE HB 1 57 VAL H . . 4.140 4.001 3.755 4.300 0.160 15 0 "[ . 1 .]" 1
592 1 56 ILE MG 1 57 VAL H . . 4.570 2.402 2.122 2.924 . 0 0 "[ . 1 .]" 1
593 1 56 ILE MD 1 57 VAL H . . 5.940 4.181 3.571 5.123 . 0 0 "[ . 1 .]" 1
594 1 57 VAL H 1 57 VAL HB . . 3.980 3.500 2.337 3.664 . 0 0 "[ . 1 .]" 1
595 1 57 VAL H 1 57 VAL MG2 . . 4.020 3.460 3.371 3.707 . 0 0 "[ . 1 .]" 1
596 1 57 VAL HA 1 57 VAL MG1 . . 3.680 3.081 3.054 3.187 . 0 0 "[ . 1 .]" 1
597 1 57 VAL HA 1 58 TRP H . . 3.140 2.393 2.277 2.776 . 0 0 "[ . 1 .]" 1
598 1 57 VAL HB 1 58 TRP H . . 3.500 3.573 3.478 3.771 0.271 15 0 "[ . 1 .]" 1
599 1 57 VAL MG2 1 58 TRP H . . 5.500 2.189 1.924 2.458 . 0 0 "[ . 1 .]" 1
600 1 57 VAL MG1 1 58 TRP H . . 5.540 4.112 2.311 4.333 . 0 0 "[ . 1 .]" 1
601 1 58 TRP HD1 1 59 PRO HA . . 3.700 2.665 2.592 2.719 . 0 0 "[ . 1 .]" 1
602 1 58 TRP HE1 1 59 PRO HA . . 5.470 3.849 3.774 3.898 . 0 0 "[ . 1 .]" 1
603 1 58 TRP HE1 1 65 CYS HB3 . . 5.470 3.825 2.291 5.436 . 0 0 "[ . 1 .]" 1
604 1 58 TRP HE1 1 65 CYS HB2 . . 6.000 3.645 2.653 5.662 . 0 0 "[ . 1 .]" 1
605 1 58 TRP HZ2 1 59 PRO HA . . 5.100 5.295 5.234 5.331 0.231 6 0 "[ . 1 .]" 1
606 1 59 PRO HA 1 60 LEU H . . 2.800 2.618 2.456 2.736 . 0 0 "[ . 1 .]" 1
607 1 59 PRO HB3 1 60 LEU H . . 3.610 3.306 3.211 3.469 . 0 0 "[ . 1 .]" 1
608 1 60 LEU H 1 60 LEU HB2 . . 3.240 2.491 2.332 2.952 . 0 0 "[ . 1 .]" 1
609 1 60 LEU H 1 60 LEU HB3 . . 3.730 3.563 3.522 3.667 . 0 0 "[ . 1 .]" 1
610 1 60 LEU H 1 60 LEU HG . . 4.040 3.110 2.118 4.040 0.000 6 0 "[ . 1 .]" 1
611 1 60 LEU H 1 60 LEU MD1 . . 5.350 2.669 2.030 3.219 . 0 0 "[ . 1 .]" 1
612 1 60 LEU HA 1 60 LEU MD2 . . 4.050 3.114 2.256 3.500 . 0 0 "[ . 1 .]" 1
613 1 60 LEU HA 1 61 PRO HD2 . . 3.240 2.938 2.538 3.299 0.059 9 0 "[ . 1 .]" 1
614 1 60 LEU HA 1 61 PRO HD3 . . 3.270 2.074 1.991 2.346 . 0 0 "[ . 1 .]" 1
615 1 60 LEU MD1 1 61 PRO HD2 . . 6.090 3.859 2.844 4.858 . 0 0 "[ . 1 .]" 1
616 1 60 LEU MD1 1 61 PRO HD3 . . 5.690 3.874 2.557 5.205 . 0 0 "[ . 1 .]" 1
617 1 60 LEU MD2 1 61 PRO HD2 . . 4.920 4.050 2.582 4.887 . 0 0 "[ . 1 .]" 1
618 1 60 LEU MD2 1 61 PRO HD3 . . 4.730 4.053 2.753 5.085 0.355 8 0 "[ . 1 .]" 1
619 1 60 LEU MD2 1 62 ASN H . . 6.400 5.297 3.952 6.321 . 0 0 "[ . 1 .]" 1
620 1 61 PRO HA 1 61 PRO HB3 . . 2.620 2.302 2.301 2.303 . 0 0 "[ . 1 .]" 1
621 1 61 PRO HA 1 62 ASN H . . 3.500 3.533 3.497 3.615 0.115 5 0 "[ . 1 .]" 1
622 1 61 PRO HA 1 63 LYS H . . 4.500 4.306 3.931 4.654 0.154 12 0 "[ . 1 .]" 1
623 1 61 PRO HB3 1 62 ASN H . . 4.010 4.143 3.950 4.232 0.222 12 0 "[ . 1 .]" 1
624 1 61 PRO HB2 1 62 ASN H . . 3.270 3.135 2.821 3.312 0.042 12 0 "[ . 1 .]" 1
625 1 61 PRO QG 1 62 ASN H . . 5.110 2.644 2.382 2.799 . 0 0 "[ . 1 .]" 1
626 1 61 PRO HD2 1 62 ASN H . . 4.600 2.333 2.259 2.536 . 0 0 "[ . 1 .]" 1
627 1 61 PRO HD3 1 62 ASN H . . 4.140 3.743 3.673 3.933 . 0 0 "[ . 1 .]" 1
628 1 62 ASN H 1 62 ASN HA . . 3.000 2.893 2.855 2.913 . 0 0 "[ . 1 .]" 1
629 1 62 ASN H 1 63 LYS H . . 2.930 2.366 2.228 2.732 . 0 0 "[ . 1 .]" 1
630 1 62 ASN HA 1 63 LYS H . . 3.080 3.128 2.732 3.335 0.255 5 0 "[ . 1 .]" 1
631 1 63 LYS H 1 63 LYS HA . . 3.080 2.823 2.784 2.866 . 0 0 "[ . 1 .]" 1
632 1 63 LYS HA 1 64 ARG H . . 2.490 2.536 2.178 2.673 0.183 11 0 "[ . 1 .]" 1
633 1 64 ARG H 1 64 ARG HA . . 3.000 2.815 2.764 2.912 . 0 0 "[ . 1 .]" 1
634 1 64 ARG H 1 64 ARG HB2 . . 3.500 3.592 3.547 3.718 0.218 14 0 "[ . 1 .]" 1
635 1 64 ARG H 1 64 ARG HB3 . . 3.050 2.736 2.422 3.370 0.320 4 0 "[ . 1 .]" 1
636 1 64 ARG H 1 65 CYS H . . 4.500 4.597 4.447 4.661 0.161 2 0 "[ . 1 .]" 1
637 1 64 ARG HA 1 65 CYS H . . 2.520 2.499 2.353 2.649 0.129 12 0 "[ . 1 .]" 1
638 1 64 ARG HB2 1 65 CYS H . . 3.700 2.543 2.321 2.904 . 0 0 "[ . 1 .]" 1
639 1 64 ARG HB3 1 65 CYS H . . 3.730 3.827 3.694 3.928 0.198 13 0 "[ . 1 .]" 1
640 1 64 ARG QG 1 65 CYS H . . 6.380 3.701 2.947 4.161 . 0 0 "[ . 1 .]" 1
641 1 65 CYS H 1 65 CYS HA . . 2.770 2.793 2.738 2.924 0.154 14 0 "[ . 1 .]" 1
642 1 65 CYS H 1 65 CYS HB2 . . 3.080 2.346 2.035 3.245 0.165 14 0 "[ . 1 .]" 1
643 1 65 CYS H 1 65 CYS HB3 . . 3.050 2.698 2.308 3.247 0.197 1 0 "[ . 1 .]" 1
644 1 66 SER H 1 66 SER HA . . 2.680 2.781 2.728 2.819 0.139 11 0 "[ . 1 .]" 1
645 1 66 SER H 1 66 SER HB2 . . 3.360 3.551 3.541 3.568 0.208 11 0 "[ . 1 .]" 1
646 1 66 SER H 1 66 SER HB3 . . 3.890 2.566 2.443 2.777 . 0 0 "[ . 1 .]" 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 12
_Distance_constraint_stats_list.Viol_count 151
_Distance_constraint_stats_list.Viol_total 125.161
_Distance_constraint_stats_list.Viol_max 0.170
_Distance_constraint_stats_list.Viol_rms 0.0348
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0464
_Distance_constraint_stats_list.Viol_average_violations_only 0.0553
_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 12 CYS 2.318 0.170 14 0 "[ . 1 .]"
1 16 CYS 2.034 0.096 4 0 "[ . 1 .]"
1 25 CYS 2.528 0.113 9 0 "[ . 1 .]"
1 29 CYS 1.464 0.101 2 0 "[ . 1 .]"
1 41 CYS 2.034 0.096 4 0 "[ . 1 .]"
1 46 CYS 2.528 0.113 9 0 "[ . 1 .]"
1 48 CYS 1.464 0.101 2 0 "[ . 1 .]"
1 65 CYS 2.318 0.170 14 0 "[ . 1 .]"
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 12 CYS CB 1 65 CYS SG . . 3.000 3.075 3.035 3.170 0.170 14 0 "[ . 1 .]" 2
2 1 12 CYS SG 1 65 CYS CB . . 3.000 3.053 3.004 3.077 0.077 3 0 "[ . 1 .]" 2
3 1 12 CYS SG 1 65 CYS SG . . 2.000 2.026 2.004 2.067 0.067 13 0 "[ . 1 .]" 2
4 1 16 CYS CB 1 41 CYS SG . . 3.000 3.044 3.001 3.096 0.096 4 0 "[ . 1 .]" 2
5 1 16 CYS SG 1 41 CYS CB . . 3.000 3.056 3.007 3.092 0.092 8 0 "[ . 1 .]" 2
6 1 16 CYS SG 1 41 CYS SG . . 2.000 2.033 1.968 2.088 0.088 1 0 "[ . 1 .]" 2
7 1 25 CYS CB 1 46 CYS SG . . 3.000 3.093 3.070 3.113 0.113 9 0 "[ . 1 .]" 2
8 1 25 CYS SG 1 46 CYS CB . . 3.000 3.070 3.051 3.100 0.100 5 0 "[ . 1 .]" 2
9 1 25 CYS SG 1 46 CYS SG . . 2.000 1.981 1.929 2.023 0.023 2 0 "[ . 1 .]" 2
10 1 29 CYS CB 1 48 CYS SG . . 3.000 2.996 2.920 3.096 0.096 14 0 "[ . 1 .]" 2
11 1 29 CYS SG 1 48 CYS CB . . 3.000 3.011 2.971 3.051 0.051 8 0 "[ . 1 .]" 2
12 1 29 CYS SG 1 48 CYS SG . . 2.000 2.062 2.012 2.101 0.101 2 0 "[ . 1 .]" 2
stop_
save_
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