NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
371145 |
1cb9   |
4418 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cb9
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 523
_Distance_constraint_stats_list.Viol_count 568
_Distance_constraint_stats_list.Viol_total 1719.787
_Distance_constraint_stats_list.Viol_max 4.247
_Distance_constraint_stats_list.Viol_rms 0.1379
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0082
_Distance_constraint_stats_list.Viol_average_violations_only 0.1514
_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 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LYS 0.067 0.029 18 0 "[ . 1 . 2]"
1 3 CYS 2.664 0.086 18 0 "[ . 1 . 2]"
1 4 LYS 2.353 0.096 6 0 "[ . 1 . 2]"
1 5 LYS 4.023 0.105 19 0 "[ . 1 . 2]"
1 6 LEU 0.116 0.043 3 0 "[ . 1 . 2]"
1 7 VAL 0.030 0.025 17 0 "[ . 1 . 2]"
1 8 PRO 1.772 0.105 18 0 "[ . 1 . 2]"
1 9 LEU 1.496 0.105 18 0 "[ . 1 . 2]"
1 10 PHE 1.924 0.089 8 0 "[ . 1 . 2]"
1 11 SER 1.946 0.088 14 0 "[ . 1 . 2]"
1 12 LYS 1.784 0.088 14 0 "[ . 1 . 2]"
1 13 THR 0.088 0.059 1 0 "[ . 1 . 2]"
1 14 CYS 0.155 0.059 1 0 "[ . 1 . 2]"
1 15 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLY 0.210 0.035 7 0 "[ . 1 . 2]"
1 18 LYS 0.203 0.035 7 0 "[ . 1 . 2]"
1 19 ASN 1.918 0.114 12 0 "[ . 1 . 2]"
1 20 LEU 0.258 0.057 13 0 "[ . 1 . 2]"
1 21 CYS 0.595 0.097 8 0 "[ . 1 . 2]"
1 22 TYR 0.534 0.081 16 0 "[ . 1 . 2]"
1 23 LYS 0.579 0.083 16 0 "[ . 1 . 2]"
1 24 MET 1.407 0.090 9 0 "[ . 1 . 2]"
1 25 PHE 0.052 0.026 11 0 "[ . 1 . 2]"
1 26 MET 0.695 0.078 1 0 "[ . 1 . 2]"
1 27 VAL 0.052 0.025 3 0 "[ . 1 . 2]"
1 28 ALA 0.170 0.078 1 0 "[ . 1 . 2]"
1 29 ALA 0.352 0.076 4 0 "[ . 1 . 2]"
1 30 PRO 60.891 4.247 5 20 [****+*-*************]
1 31 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LYS 1.448 0.104 18 0 "[ . 1 . 2]"
1 36 ARG 0.231 0.058 6 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 CYS 1.110 0.067 11 0 "[ . 1 . 2]"
1 39 ILE 0.912 0.075 1 0 "[ . 1 . 2]"
1 40 ASP 0.032 0.032 11 0 "[ . 1 . 2]"
1 41 VAL 1.026 0.084 2 0 "[ . 1 . 2]"
1 42 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 PRO 0.111 0.034 10 0 "[ . 1 . 2]"
1 44 LYS 0.111 0.034 10 0 "[ . 1 . 2]"
1 45 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 SER 0.597 0.067 11 0 "[ . 1 . 2]"
1 47 LEU 0.395 0.067 11 0 "[ . 1 . 2]"
1 48 LEU 2.107 0.092 20 0 "[ . 1 . 2]"
1 49 VAL 0.715 0.094 6 0 "[ . 1 . 2]"
1 50 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 CYS 0.434 0.083 16 0 "[ . 1 . 2]"
1 54 CYS 0.687 0.081 16 0 "[ . 1 . 2]"
1 55 ASN 1.981 0.103 17 0 "[ . 1 . 2]"
1 56 THR 0.167 0.029 13 0 "[ . 1 . 2]"
1 57 ASP 0.122 0.029 13 0 "[ . 1 . 2]"
1 58 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 ASN 0.426 0.097 8 0 "[ . 1 . 2]"
2 1 HOH 60.891 4.247 5 20 [****+*-*************]
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 LEU QB 1 14 CYS HA . . 6.150 5.252 4.871 5.516 . 0 0 "[ . 1 . 2]" 1
2 1 1 LEU QB 1 14 CYS HB2 . . 5.710 2.962 2.263 3.348 . 0 0 "[ . 1 . 2]" 1
3 1 1 LEU QB 1 14 CYS HB3 . . 9.100 4.497 3.880 4.833 . 0 0 "[ . 1 . 2]" 1
4 1 1 LEU QB 1 19 ASN HA . . 6.440 3.430 2.934 4.259 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 2 LYS QB . . 3.680 2.850 2.478 3.131 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS H 1 57 ASP HA . . 4.330 3.539 3.143 3.951 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS HA 1 3 CYS H . . 2.570 2.232 2.178 2.325 . 0 0 "[ . 1 . 2]" 1
8 1 2 LYS HA 1 13 THR HA . . 2.930 2.217 2.004 2.753 . 0 0 "[ . 1 . 2]" 1
9 1 2 LYS HA 1 13 THR MG . . 6.890 3.306 2.985 3.723 . 0 0 "[ . 1 . 2]" 1
10 1 2 LYS HA 1 14 CYS H . . 3.430 3.171 2.556 3.459 0.029 18 0 "[ . 1 . 2]" 1
11 1 2 LYS QB 1 3 CYS H . . 4.740 3.230 2.818 3.902 . 0 0 "[ . 1 . 2]" 1
12 1 2 LYS QB 1 11 SER HB3 . . 8.130 5.038 4.629 5.976 . 0 0 "[ . 1 . 2]" 1
13 1 2 LYS QB 1 13 THR HA . . 7.660 3.326 2.568 4.209 . 0 0 "[ . 1 . 2]" 1
14 1 2 LYS QB 1 57 ASP HB3 . . 7.660 4.853 3.511 5.815 . 0 0 "[ . 1 . 2]" 1
15 1 2 LYS QB 1 58 LYS H . . 6.740 4.868 4.080 5.389 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS H 1 3 CYS HB2 . . 3.180 2.762 2.484 3.076 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS H 1 12 LYS H . . 3.300 3.255 3.041 3.333 0.033 18 0 "[ . 1 . 2]" 1
18 1 3 CYS H 1 13 THR HA . . 4.200 3.439 3.204 3.680 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HA 1 3 CYS HB2 . . 2.930 2.984 2.972 3.010 0.080 12 0 "[ . 1 . 2]" 1
20 1 3 CYS HA 1 4 LYS H . . 2.930 2.621 2.483 2.730 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS HA 1 4 LYS HA . . 4.330 4.372 4.360 4.416 0.086 18 0 "[ . 1 . 2]" 1
22 1 3 CYS HA 1 4 LYS QG . . 8.290 3.607 3.400 3.802 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS HA 1 21 CYS HB2 . . 6.150 5.838 5.120 6.171 0.021 19 0 "[ . 1 . 2]" 1
24 1 3 CYS HA 1 21 CYS HB3 . . 5.570 5.063 4.176 5.559 . 0 0 "[ . 1 . 2]" 1
25 1 3 CYS HA 1 57 ASP HA . . 5.010 4.478 3.916 4.951 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HA 1 58 LYS H . . 3.300 2.651 2.384 2.993 . 0 0 "[ . 1 . 2]" 1
27 1 3 CYS HA 1 58 LYS HA . . 3.550 2.691 2.513 3.030 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS HA 1 60 ASN HD22 . . 5.860 4.742 4.484 5.062 . 0 0 "[ . 1 . 2]" 1
29 1 3 CYS HB2 1 4 LYS H . . 4.740 3.471 3.049 3.696 . 0 0 "[ . 1 . 2]" 1
30 1 3 CYS HB2 1 12 LYS QB . . 6.440 5.531 4.850 5.773 . 0 0 "[ . 1 . 2]" 1
31 1 3 CYS HB2 1 21 CYS HB2 . . 6.740 4.979 4.834 5.195 . 0 0 "[ . 1 . 2]" 1
32 1 3 CYS HB2 1 36 ARG HB3 . . 6.590 5.695 5.107 6.189 . 0 0 "[ . 1 . 2]" 1
33 1 3 CYS HB2 1 60 ASN HD22 . . 4.870 3.070 2.552 3.711 . 0 0 "[ . 1 . 2]" 1
34 1 3 CYS HB3 1 21 CYS HA . . 5.860 4.577 3.774 5.280 . 0 0 "[ . 1 . 2]" 1
35 1 3 CYS HB3 1 36 ARG HB3 . . 5.150 4.756 4.155 5.182 0.032 16 0 "[ . 1 . 2]" 1
36 1 3 CYS HB3 1 37 GLY HA2 . . 6.590 5.490 5.177 6.096 . 0 0 "[ . 1 . 2]" 1
37 1 3 CYS HB3 1 38 CYS HA . . 5.430 5.344 4.814 5.497 0.067 11 0 "[ . 1 . 2]" 1
38 1 3 CYS HB3 1 60 ASN HD22 . . 3.430 2.347 1.883 2.710 . 0 0 "[ . 1 . 2]" 1
39 1 4 LYS H 1 4 LYS HB2 . . 2.810 2.402 2.292 2.539 . 0 0 "[ . 1 . 2]" 1
40 1 4 LYS H 1 4 LYS HB3 . . 3.810 3.594 3.541 3.663 . 0 0 "[ . 1 . 2]" 1
41 1 4 LYS H 1 21 CYS HB3 . . 7.500 4.968 4.375 5.629 . 0 0 "[ . 1 . 2]" 1
42 1 4 LYS H 1 58 LYS HA . . 4.070 3.430 2.951 3.841 . 0 0 "[ . 1 . 2]" 1
43 1 4 LYS H 1 60 ASN HD21 . . 5.010 4.729 4.607 4.855 . 0 0 "[ . 1 . 2]" 1
44 1 4 LYS H 1 60 ASN HD22 . . 3.550 3.333 3.221 3.527 . 0 0 "[ . 1 . 2]" 1
45 1 4 LYS HA 1 4 LYS HB3 . . 2.690 2.518 2.440 2.604 . 0 0 "[ . 1 . 2]" 1
46 1 4 LYS HA 1 5 LYS H . . 2.570 2.386 2.334 2.482 . 0 0 "[ . 1 . 2]" 1
47 1 4 LYS HA 1 5 LYS HG2 . . 4.070 4.140 3.963 4.166 0.096 6 0 "[ . 1 . 2]" 1
48 1 4 LYS HA 1 11 SER HA . . 2.690 2.338 2.080 2.633 . 0 0 "[ . 1 . 2]" 1
49 1 4 LYS HA 1 11 SER HB2 . . 3.940 3.747 3.461 3.913 . 0 0 "[ . 1 . 2]" 1
50 1 4 LYS HA 1 11 SER HB3 . . 3.940 2.909 2.502 3.354 . 0 0 "[ . 1 . 2]" 1
51 1 4 LYS HB2 1 11 SER HA . . 5.860 5.311 4.981 5.641 . 0 0 "[ . 1 . 2]" 1
52 1 4 LYS HB3 1 5 LYS H . . 3.300 2.703 2.494 2.828 . 0 0 "[ . 1 . 2]" 1
53 1 4 LYS HB3 1 8 PRO HA . . 3.430 2.941 2.753 3.141 . 0 0 "[ . 1 . 2]" 1
54 1 4 LYS QG 1 11 SER HA . . 8.610 3.939 3.214 4.416 . 0 0 "[ . 1 . 2]" 1
55 1 4 LYS QG 1 58 LYS HA . . 5.430 3.340 2.483 4.023 . 0 0 "[ . 1 . 2]" 1
56 1 5 LYS H 1 5 LYS HB2 . . 2.810 2.470 2.399 2.570 . 0 0 "[ . 1 . 2]" 1
57 1 5 LYS H 1 5 LYS HB3 . . 3.810 3.618 3.595 3.667 . 0 0 "[ . 1 . 2]" 1
58 1 5 LYS H 1 11 SER HA . . 3.180 3.033 2.844 3.163 . 0 0 "[ . 1 . 2]" 1
59 1 5 LYS HA 1 5 LYS HB3 . . 2.810 2.466 2.412 2.507 . 0 0 "[ . 1 . 2]" 1
60 1 5 LYS HA 1 5 LYS HG2 . . 3.430 2.336 2.264 2.455 . 0 0 "[ . 1 . 2]" 1
61 1 5 LYS HA 1 6 LEU H . . 3.180 2.831 2.766 2.884 . 0 0 "[ . 1 . 2]" 1
62 1 5 LYS HB2 1 10 PHE HB3 . . 3.680 3.707 3.166 3.769 0.089 8 0 "[ . 1 . 2]" 1
63 1 5 LYS HB3 1 5 LYS HG2 . . 2.690 2.732 2.635 2.795 0.105 19 0 "[ . 1 . 2]" 1
64 1 5 LYS HB3 1 6 LEU H . . 2.690 1.960 1.894 2.063 . 0 0 "[ . 1 . 2]" 1
65 1 5 LYS HG3 1 10 PHE QD . . 10.800 5.232 4.937 5.810 . 0 0 "[ . 1 . 2]" 1
66 1 5 LYS HG3 1 11 SER HA . . 3.180 2.802 2.455 3.214 0.034 15 0 "[ . 1 . 2]" 1
67 1 5 LYS QD 1 6 LEU H . . 5.430 3.948 3.623 4.292 . 0 0 "[ . 1 . 2]" 1
68 1 5 LYS QD 1 11 SER HA . . 7.190 4.515 3.873 4.997 . 0 0 "[ . 1 . 2]" 1
69 1 6 LEU H 1 6 LEU HB2 . . 3.300 2.408 2.204 2.763 . 0 0 "[ . 1 . 2]" 1
70 1 6 LEU H 1 7 VAL H . . 3.180 2.798 2.678 2.863 . 0 0 "[ . 1 . 2]" 1
71 1 6 LEU HA 1 6 LEU HB3 . . 2.930 2.522 2.344 2.638 . 0 0 "[ . 1 . 2]" 1
72 1 6 LEU HA 1 35 LYS HG3 . . 5.710 5.335 4.955 5.752 0.042 9 0 "[ . 1 . 2]" 1
73 1 6 LEU HA 1 36 ARG HB2 . . 4.470 2.828 2.456 3.102 . 0 0 "[ . 1 . 2]" 1
74 1 6 LEU HA 1 36 ARG QG . . 6.310 3.530 2.125 4.649 . 0 0 "[ . 1 . 2]" 1
75 1 6 LEU HB2 1 7 VAL H . . 3.050 2.832 2.696 3.075 0.025 17 0 "[ . 1 . 2]" 1
76 1 6 LEU HB2 1 35 LYS HA . . 5.430 4.979 4.599 5.473 0.043 3 0 "[ . 1 . 2]" 1
77 1 7 VAL H 1 7 VAL HB . . 2.930 2.447 2.311 2.516 . 0 0 "[ . 1 . 2]" 1
78 1 7 VAL HA 1 8 PRO HG2 . . 5.430 4.435 4.411 4.464 . 0 0 "[ . 1 . 2]" 1
79 1 7 VAL HA 1 8 PRO HD2 . . 2.930 2.413 2.373 2.462 . 0 0 "[ . 1 . 2]" 1
80 1 7 VAL HA 1 8 PRO HD3 . . 3.430 1.915 1.913 1.919 . 0 0 "[ . 1 . 2]" 1
81 1 7 VAL HA 1 9 LEU MD2 . . 9.100 6.737 6.317 6.844 . 0 0 "[ . 1 . 2]" 1
82 1 7 VAL HB 1 10 PHE HB2 . . 5.710 3.478 1.985 4.165 . 0 0 "[ . 1 . 2]" 1
83 1 7 VAL HB 1 10 PHE QD . . 6.590 3.370 2.126 3.978 . 0 0 "[ . 1 . 2]" 1
84 1 7 VAL HB 1 10 PHE QE . . 10.630 5.319 4.476 5.880 . 0 0 "[ . 1 . 2]" 1
85 1 7 VAL MG1 1 8 PRO HA . . 6.150 4.069 3.877 4.172 . 0 0 "[ . 1 . 2]" 1
86 1 7 VAL MG1 1 8 PRO HD2 . . 3.810 2.022 1.878 2.142 . 0 0 "[ . 1 . 2]" 1
87 1 7 VAL MG1 1 8 PRO HD3 . . 5.570 3.099 3.002 3.172 . 0 0 "[ . 1 . 2]" 1
88 1 7 VAL MG1 1 9 LEU H . . 3.940 2.793 1.731 2.978 . 0 0 "[ . 1 . 2]" 1
89 1 7 VAL MG1 1 10 PHE H . . 9.100 3.406 1.981 3.761 . 0 0 "[ . 1 . 2]" 1
90 1 7 VAL MG1 1 10 PHE QD . . 11.150 3.457 2.074 3.914 . 0 0 "[ . 1 . 2]" 1
91 1 7 VAL MG1 1 10 PHE HZ . . 9.100 6.576 5.020 7.202 . 0 0 "[ . 1 . 2]" 1
92 1 8 PRO HA 1 9 LEU QB . . 7.500 4.803 4.672 5.418 . 0 0 "[ . 1 . 2]" 1
93 1 8 PRO HA 1 10 PHE H . . 4.330 4.193 3.319 4.368 0.038 1 0 "[ . 1 . 2]" 1
94 1 8 PRO HB2 1 9 LEU HG . . 4.070 4.108 3.815 4.175 0.105 18 0 "[ . 1 . 2]" 1
95 1 8 PRO HB2 1 9 LEU MD1 . . 6.150 5.122 5.083 5.196 . 0 0 "[ . 1 . 2]" 1
96 1 8 PRO HG2 1 9 LEU MD1 . . 9.100 4.322 4.070 4.419 . 0 0 "[ . 1 . 2]" 1
97 1 9 LEU H 1 9 LEU HA . . 2.930 2.905 2.867 2.917 . 0 0 "[ . 1 . 2]" 1
98 1 9 LEU H 1 9 LEU HG . . 3.940 3.510 2.284 3.773 . 0 0 "[ . 1 . 2]" 1
99 1 9 LEU H 1 10 PHE H . . 3.050 1.968 1.856 2.563 . 0 0 "[ . 1 . 2]" 1
100 1 9 LEU HA 1 9 LEU HG . . 3.940 2.642 2.557 3.126 . 0 0 "[ . 1 . 2]" 1
101 1 9 LEU HA 1 9 LEU MD2 . . 3.810 2.258 2.162 2.341 . 0 0 "[ . 1 . 2]" 1
102 1 9 LEU QB 1 10 PHE QE . . 12.600 3.833 3.555 4.761 . 0 0 "[ . 1 . 2]" 1
103 1 9 LEU HG 1 10 PHE QD . . 10.800 5.552 5.428 6.217 . 0 0 "[ . 1 . 2]" 1
104 1 9 LEU MD1 1 10 PHE QE . . 12.600 4.386 3.890 5.632 . 0 0 "[ . 1 . 2]" 1
105 1 10 PHE H 1 10 PHE HB2 . . 3.050 2.176 2.091 2.413 . 0 0 "[ . 1 . 2]" 1
106 1 10 PHE H 1 10 PHE HB3 . . 3.810 3.445 3.383 3.519 . 0 0 "[ . 1 . 2]" 1
107 1 10 PHE HA 1 10 PHE HB2 . . 3.050 3.052 3.033 3.069 0.019 18 0 "[ . 1 . 2]" 1
108 1 10 PHE HA 1 10 PHE HB3 . . 2.930 2.700 2.644 2.750 . 0 0 "[ . 1 . 2]" 1
109 1 10 PHE HA 1 11 SER H . . 2.810 2.245 2.233 2.289 . 0 0 "[ . 1 . 2]" 1
110 1 10 PHE HB2 1 11 SER H . . 6.150 4.336 4.181 4.402 . 0 0 "[ . 1 . 2]" 1
111 1 10 PHE HB3 1 11 SER H . . 3.300 3.262 3.060 3.335 0.035 14 0 "[ . 1 . 2]" 1
112 1 11 SER H 1 11 SER HB2 . . 3.680 3.654 3.600 3.733 0.053 5 0 "[ . 1 . 2]" 1
113 1 11 SER H 1 11 SER HB3 . . 3.810 3.375 3.284 3.509 . 0 0 "[ . 1 . 2]" 1
114 1 11 SER HA 1 11 SER HB2 . . 3.050 2.635 2.624 2.653 . 0 0 "[ . 1 . 2]" 1
115 1 11 SER HA 1 12 LYS H . . 2.810 2.372 2.355 2.381 . 0 0 "[ . 1 . 2]" 1
116 1 11 SER HB2 1 12 LYS H . . 3.180 2.828 2.793 2.892 . 0 0 "[ . 1 . 2]" 1
117 1 11 SER HB3 1 12 LYS H . . 3.680 3.763 3.759 3.768 0.088 14 0 "[ . 1 . 2]" 1
118 1 12 LYS QB 1 13 THR HA . . 7.350 4.567 4.217 4.945 . 0 0 "[ . 1 . 2]" 1
119 1 13 THR H 1 13 THR HB . . 2.930 2.417 2.146 2.553 . 0 0 "[ . 1 . 2]" 1
120 1 13 THR HA 1 14 CYS H . . 2.810 2.163 2.150 2.199 . 0 0 "[ . 1 . 2]" 1
121 1 13 THR HB 1 14 CYS H . . 4.470 4.349 4.168 4.529 0.059 1 0 "[ . 1 . 2]" 1
122 1 13 THR MG 1 14 CYS H . . 3.810 2.823 2.562 2.997 . 0 0 "[ . 1 . 2]" 1
123 1 14 CYS H 1 14 CYS HB2 . . 3.050 2.664 2.358 2.772 . 0 0 "[ . 1 . 2]" 1
124 1 14 CYS H 1 14 CYS HB3 . . 3.680 3.549 3.535 3.570 . 0 0 "[ . 1 . 2]" 1
125 1 14 CYS HA 1 15 PRO HD2 . . 2.570 2.332 2.252 2.451 . 0 0 "[ . 1 . 2]" 1
126 1 14 CYS HA 1 15 PRO HD3 . . 3.050 1.990 1.943 2.047 . 0 0 "[ . 1 . 2]" 1
127 1 14 CYS HA 1 18 LYS QB . . 5.430 3.701 3.499 4.491 . 0 0 "[ . 1 . 2]" 1
128 1 14 CYS HA 1 38 CYS HB3 . . 4.070 3.412 3.025 3.714 . 0 0 "[ . 1 . 2]" 1
129 1 14 CYS HB2 1 18 LYS QB . . 5.860 3.606 3.189 4.555 . 0 0 "[ . 1 . 2]" 1
130 1 15 PRO HA 1 16 ALA H . . 2.810 2.517 2.365 2.623 . 0 0 "[ . 1 . 2]" 1
131 1 15 PRO HB2 1 16 ALA H . . 3.300 2.520 2.278 2.892 . 0 0 "[ . 1 . 2]" 1
132 1 15 PRO HB3 1 16 ALA H . . 3.550 3.312 3.207 3.493 . 0 0 "[ . 1 . 2]" 1
133 1 15 PRO HB3 1 16 ALA MB . . 6.590 4.755 4.697 4.828 . 0 0 "[ . 1 . 2]" 1
134 1 16 ALA HA 1 17 GLY H . . 2.570 2.218 2.207 2.243 . 0 0 "[ . 1 . 2]" 1
135 1 16 ALA HA 1 18 LYS H . . 3.810 3.751 3.618 3.809 . 0 0 "[ . 1 . 2]" 1
136 1 16 ALA MB 1 17 GLY H . . 3.810 3.099 3.002 3.143 . 0 0 "[ . 1 . 2]" 1
137 1 16 ALA MB 1 18 LYS H . . 9.100 4.630 4.545 4.681 . 0 0 "[ . 1 . 2]" 1
138 1 17 GLY H 1 18 LYS H . . 2.930 2.938 2.906 2.965 0.035 7 0 "[ . 1 . 2]" 1
139 1 17 GLY H 1 19 ASN HD21 . . 6.440 4.999 3.857 6.447 0.007 15 0 "[ . 1 . 2]" 1
140 1 18 LYS H 1 19 ASN H . . 5.150 4.455 4.354 4.529 . 0 0 "[ . 1 . 2]" 1
141 1 18 LYS HA 1 19 ASN H . . 2.570 2.214 2.179 2.261 . 0 0 "[ . 1 . 2]" 1
142 1 18 LYS HA 1 39 ILE H . . 5.150 4.468 4.088 4.735 . 0 0 "[ . 1 . 2]" 1
143 1 18 LYS HA 1 40 ASP H . . 4.600 4.098 3.943 4.189 . 0 0 "[ . 1 . 2]" 1
144 1 18 LYS HA 1 40 ASP HA . . 2.690 2.056 2.032 2.123 . 0 0 "[ . 1 . 2]" 1
145 1 18 LYS HA 1 40 ASP QB . . 5.150 2.485 2.257 3.188 . 0 0 "[ . 1 . 2]" 1
146 1 18 LYS QB 1 39 ILE H . . 9.100 2.460 2.201 2.752 . 0 0 "[ . 1 . 2]" 1
147 1 18 LYS QB 1 40 ASP HA . . 5.860 3.339 2.735 3.651 . 0 0 "[ . 1 . 2]" 1
148 1 19 ASN H 1 19 ASN HB2 . . 2.930 2.690 2.645 2.736 . 0 0 "[ . 1 . 2]" 1
149 1 19 ASN H 1 19 ASN HB3 . . 3.680 3.776 3.762 3.794 0.114 12 0 "[ . 1 . 2]" 1
150 1 19 ASN H 1 20 LEU H . . 2.810 1.977 1.879 2.164 . 0 0 "[ . 1 . 2]" 1
151 1 19 ASN H 1 40 ASP QB . . 8.770 4.120 3.925 4.335 . 0 0 "[ . 1 . 2]" 1
152 1 19 ASN HA 1 19 ASN HB3 . . 2.810 2.593 2.543 2.635 . 0 0 "[ . 1 . 2]" 1
153 1 19 ASN HA 1 20 LEU H . . 3.300 3.132 3.046 3.201 . 0 0 "[ . 1 . 2]" 1
154 1 20 LEU H 1 20 LEU HB2 . . 2.810 2.647 2.499 2.724 . 0 0 "[ . 1 . 2]" 1
155 1 20 LEU H 1 20 LEU HB3 . . 3.810 3.757 3.669 3.805 . 0 0 "[ . 1 . 2]" 1
156 1 20 LEU H 1 20 LEU HG . . 3.300 3.254 3.136 3.357 0.057 13 0 "[ . 1 . 2]" 1
157 1 20 LEU H 1 39 ILE H . . 3.550 3.132 2.979 3.379 . 0 0 "[ . 1 . 2]" 1
158 1 20 LEU H 1 39 ILE MG . . 8.940 3.788 3.640 3.900 . 0 0 "[ . 1 . 2]" 1
159 1 20 LEU HA 1 20 LEU HB3 . . 2.690 2.509 2.474 2.544 . 0 0 "[ . 1 . 2]" 1
160 1 20 LEU HA 1 20 LEU HG . . 2.930 2.897 2.802 2.973 0.043 17 0 "[ . 1 . 2]" 1
161 1 20 LEU HA 1 20 LEU MD2 . . 3.810 2.175 2.124 2.277 . 0 0 "[ . 1 . 2]" 1
162 1 20 LEU HA 1 21 CYS H . . 3.050 2.456 2.401 2.576 . 0 0 "[ . 1 . 2]" 1
163 1 20 LEU HA 1 55 ASN HA . . 5.570 3.140 2.949 3.375 . 0 0 "[ . 1 . 2]" 1
164 1 20 LEU HB2 1 21 CYS H . . 3.810 3.751 3.573 3.831 0.021 10 0 "[ . 1 . 2]" 1
165 1 20 LEU HB2 1 55 ASN HA . . 7.500 5.586 5.403 5.824 . 0 0 "[ . 1 . 2]" 1
166 1 20 LEU HB3 1 21 CYS H . . 3.180 2.509 2.260 2.630 . 0 0 "[ . 1 . 2]" 1
167 1 20 LEU HB3 1 39 ILE MG . . 3.810 3.167 3.131 3.218 . 0 0 "[ . 1 . 2]" 1
168 1 20 LEU HB3 1 53 CYS HB2 . . 5.570 4.240 4.002 4.508 . 0 0 "[ . 1 . 2]" 1
169 1 20 LEU HB3 1 53 CYS HB3 . . 3.680 2.874 2.595 3.109 . 0 0 "[ . 1 . 2]" 1
170 1 20 LEU HB3 1 54 CYS H . . 5.010 3.675 3.450 4.030 . 0 0 "[ . 1 . 2]" 1
171 1 20 LEU HB3 1 55 ASN HA . . 6.290 4.352 4.142 4.613 . 0 0 "[ . 1 . 2]" 1
172 1 20 LEU HB3 1 55 ASN HB3 . . 6.000 5.056 4.793 5.274 . 0 0 "[ . 1 . 2]" 1
173 1 20 LEU HG 1 40 ASP HA . . 5.570 4.513 4.203 4.790 . 0 0 "[ . 1 . 2]" 1
174 1 20 LEU HG 1 55 ASN HA . . 7.190 4.675 4.365 4.874 . 0 0 "[ . 1 . 2]" 1
175 1 20 LEU MD1 1 40 ASP HA . . 5.710 3.766 3.432 4.044 . 0 0 "[ . 1 . 2]" 1
176 1 20 LEU MD1 1 42 CYS H . . 4.470 3.452 3.308 3.634 . 0 0 "[ . 1 . 2]" 1
177 1 20 LEU MD1 1 42 CYS HA . . 9.100 4.342 4.172 4.473 . 0 0 "[ . 1 . 2]" 1
178 1 20 LEU MD1 1 42 CYS HB2 . . 3.810 3.039 2.939 3.121 . 0 0 "[ . 1 . 2]" 1
179 1 20 LEU MD1 1 53 CYS HA . . 9.100 5.401 5.178 5.666 . 0 0 "[ . 1 . 2]" 1
180 1 20 LEU MD1 1 53 CYS HB3 . . 7.660 3.369 3.162 3.627 . 0 0 "[ . 1 . 2]" 1
181 1 20 LEU MD2 1 40 ASP QB . . 10.800 6.801 6.484 7.121 . 0 0 "[ . 1 . 2]" 1
182 1 20 LEU MD2 1 42 CYS HB2 . . 9.100 4.910 4.631 5.084 . 0 0 "[ . 1 . 2]" 1
183 1 20 LEU MD2 1 53 CYS HB2 . . 5.290 4.192 4.154 4.235 . 0 0 "[ . 1 . 2]" 1
184 1 20 LEU MD2 1 54 CYS H . . 9.100 3.749 3.549 4.034 . 0 0 "[ . 1 . 2]" 1
185 1 20 LEU MD2 1 54 CYS HA . . 9.100 4.004 3.847 4.151 . 0 0 "[ . 1 . 2]" 1
186 1 20 LEU MD2 1 55 ASN H . . 9.100 3.601 3.413 3.792 . 0 0 "[ . 1 . 2]" 1
187 1 20 LEU MD2 1 55 ASN HA . . 3.810 2.244 1.993 2.412 . 0 0 "[ . 1 . 2]" 1
188 1 20 LEU MD2 1 55 ASN HB2 . . 3.810 2.948 2.802 3.123 . 0 0 "[ . 1 . 2]" 1
189 1 20 LEU MD2 1 55 ASN HB3 . . 3.810 2.148 1.994 2.290 . 0 0 "[ . 1 . 2]" 1
190 1 21 CYS H 1 21 CYS HA . . 2.930 2.931 2.930 2.932 0.002 11 0 "[ . 1 . 2]" 1
191 1 21 CYS H 1 53 CYS HB3 . . 7.500 3.907 3.747 4.215 . 0 0 "[ . 1 . 2]" 1
192 1 21 CYS H 1 54 CYS H . . 3.430 2.742 2.552 2.881 . 0 0 "[ . 1 . 2]" 1
193 1 21 CYS H 1 55 ASN HA . . 4.740 3.808 3.625 3.959 . 0 0 "[ . 1 . 2]" 1
194 1 21 CYS HA 1 21 CYS HB3 . . 2.570 2.457 2.335 2.606 0.036 18 0 "[ . 1 . 2]" 1
195 1 21 CYS HA 1 22 TYR H . . 2.690 2.233 2.220 2.291 . 0 0 "[ . 1 . 2]" 1
196 1 21 CYS HA 1 38 CYS HA . . 2.810 2.569 2.461 2.653 . 0 0 "[ . 1 . 2]" 1
197 1 21 CYS HA 1 39 ILE H . . 3.810 3.634 3.147 3.814 0.004 4 0 "[ . 1 . 2]" 1
198 1 21 CYS HA 1 60 ASN HB3 . . 5.430 4.410 3.862 4.839 . 0 0 "[ . 1 . 2]" 1
199 1 21 CYS HB3 1 60 ASN HB3 . . 2.570 2.433 2.078 2.667 0.097 8 0 "[ . 1 . 2]" 1
200 1 22 TYR H 1 38 CYS HA . . 3.940 2.987 2.862 3.073 . 0 0 "[ . 1 . 2]" 1
201 1 22 TYR H 1 60 ASN HD21 . . 4.200 3.420 2.992 3.917 . 0 0 "[ . 1 . 2]" 1
202 1 22 TYR HA 1 22 TYR HB3 . . 3.050 2.712 2.710 2.713 . 0 0 "[ . 1 . 2]" 1
203 1 22 TYR HA 1 23 LYS H . . 2.810 2.288 2.241 2.313 . 0 0 "[ . 1 . 2]" 1
204 1 22 TYR HA 1 39 ILE HB . . 5.860 4.931 4.714 5.054 . 0 0 "[ . 1 . 2]" 1
205 1 22 TYR HA 1 39 ILE MG . . 6.290 3.566 3.485 3.661 . 0 0 "[ . 1 . 2]" 1
206 1 22 TYR HA 1 53 CYS HA . . 2.810 2.596 2.432 2.722 . 0 0 "[ . 1 . 2]" 1
207 1 22 TYR HA 1 53 CYS HB3 . . 4.200 3.846 3.695 4.029 . 0 0 "[ . 1 . 2]" 1
208 1 22 TYR HA 1 54 CYS H . . 4.200 4.189 3.934 4.281 0.081 16 0 "[ . 1 . 2]" 1
209 1 22 TYR HA 1 60 ASN HB2 . . 6.000 4.980 4.442 5.383 . 0 0 "[ . 1 . 2]" 1
210 1 22 TYR HB2 1 39 ILE HB . . 3.680 3.563 3.346 3.691 0.011 7 0 "[ . 1 . 2]" 1
211 1 22 TYR HB2 1 39 ILE MG . . 4.600 2.903 2.798 3.072 . 0 0 "[ . 1 . 2]" 1
212 1 22 TYR HB2 1 51 TYR QD . . 7.350 3.438 2.807 4.017 . 0 0 "[ . 1 . 2]" 1
213 1 22 TYR HB3 1 39 ILE HB . . 3.940 2.246 2.031 2.358 . 0 0 "[ . 1 . 2]" 1
214 1 22 TYR HB3 1 39 ILE MG . . 3.810 2.090 2.004 2.209 . 0 0 "[ . 1 . 2]" 1
215 1 22 TYR HB3 1 51 TYR QD . . 7.190 5.089 4.456 5.556 . 0 0 "[ . 1 . 2]" 1
216 1 22 TYR HB3 1 53 CYS HA . . 6.440 4.816 4.566 5.010 . 0 0 "[ . 1 . 2]" 1
217 1 22 TYR QD 1 24 MET H . . 10.630 3.573 3.349 3.771 . 0 0 "[ . 1 . 2]" 1
218 1 22 TYR QD 1 24 MET HB2 . . 6.890 3.495 3.371 3.549 . 0 0 "[ . 1 . 2]" 1
219 1 22 TYR QD 1 35 LYS HB2 . . 6.440 5.021 4.788 5.222 . 0 0 "[ . 1 . 2]" 1
220 1 22 TYR QD 1 38 CYS HA . . 8.940 3.291 3.176 3.422 . 0 0 "[ . 1 . 2]" 1
221 1 22 TYR QD 1 39 ILE H . . 8.940 3.850 3.618 4.063 . 0 0 "[ . 1 . 2]" 1
222 1 22 TYR QD 1 39 ILE MG . . 7.810 3.290 3.187 3.390 . 0 0 "[ . 1 . 2]" 1
223 1 22 TYR QD 1 39 ILE MD . . 12.600 3.112 3.055 3.178 . 0 0 "[ . 1 . 2]" 1
224 1 22 TYR QE 1 23 LYS HA . . 9.940 3.702 3.637 3.952 . 0 0 "[ . 1 . 2]" 1
225 1 22 TYR QE 1 24 MET HB2 . . 6.590 2.945 2.661 3.135 . 0 0 "[ . 1 . 2]" 1
226 1 22 TYR QE 1 35 LYS HA . . 10.800 5.106 4.755 5.522 . 0 0 "[ . 1 . 2]" 1
227 1 22 TYR QE 1 35 LYS HB2 . . 6.290 3.052 2.830 3.259 . 0 0 "[ . 1 . 2]" 1
228 1 22 TYR QE 1 35 LYS HB3 . . 10.110 3.351 2.905 3.810 . 0 0 "[ . 1 . 2]" 1
229 1 22 TYR QE 1 36 ARG HA . . 8.770 3.623 3.322 4.063 . 0 0 "[ . 1 . 2]" 1
230 1 22 TYR QE 1 37 GLY HA2 . . 8.610 3.639 3.602 3.677 . 0 0 "[ . 1 . 2]" 1
231 1 22 TYR QE 1 38 CYS H . . 8.130 2.948 2.825 3.046 . 0 0 "[ . 1 . 2]" 1
232 1 22 TYR QE 1 39 ILE MG . . 12.600 5.184 5.084 5.294 . 0 0 "[ . 1 . 2]" 1
233 1 22 TYR QE 1 39 ILE HG12 . . 10.800 6.609 6.467 6.770 . 0 0 "[ . 1 . 2]" 1
234 1 22 TYR QE 1 39 ILE MD . . 12.600 4.115 3.919 4.232 . 0 0 "[ . 1 . 2]" 1
235 1 23 LYS H 1 23 LYS HB2 . . 3.940 3.677 3.036 3.923 . 0 0 "[ . 1 . 2]" 1
236 1 23 LYS H 1 23 LYS HB3 . . 3.940 3.035 2.669 3.537 . 0 0 "[ . 1 . 2]" 1
237 1 23 LYS H 1 23 LYS QB . . 3.710 2.891 2.527 3.244 . 0 0 "[ . 1 . 2]" 1
238 1 23 LYS H 1 52 VAL HB . . 5.010 4.337 4.193 4.437 . 0 0 "[ . 1 . 2]" 1
239 1 23 LYS H 1 53 CYS HA . . 3.810 3.810 3.593 3.893 0.083 16 0 "[ . 1 . 2]" 1
240 1 23 LYS HA 1 24 MET H . . 3.050 2.215 2.189 2.252 . 0 0 "[ . 1 . 2]" 1
241 1 23 LYS HA 1 36 ARG HA . . 2.690 2.687 2.644 2.748 0.058 6 0 "[ . 1 . 2]" 1
242 1 23 LYS HA 1 36 ARG HB2 . . 7.500 5.471 5.332 5.571 . 0 0 "[ . 1 . 2]" 1
243 1 23 LYS HA 1 36 ARG QG . . 5.890 3.256 2.898 3.783 . 0 0 "[ . 1 . 2]" 1
244 1 23 LYS HA 1 37 GLY H . . 4.740 3.804 3.671 3.894 . 0 0 "[ . 1 . 2]" 1
245 1 23 LYS HA 1 60 ASN HB2 . . 5.570 3.577 3.070 3.957 . 0 0 "[ . 1 . 2]" 1
246 1 23 LYS HB2 1 60 ASN HB2 . . 5.570 2.861 2.006 3.838 . 0 0 "[ . 1 . 2]" 1
247 1 23 LYS HB3 1 60 ASN HB2 . . 5.570 2.623 2.031 3.798 . 0 0 "[ . 1 . 2]" 1
248 1 23 LYS QB 1 60 ASN HB2 . . 5.290 2.089 1.999 2.171 . 0 0 "[ . 1 . 2]" 1
249 1 24 MET H 1 24 MET HB2 . . 2.690 2.713 2.552 2.780 0.090 9 0 "[ . 1 . 2]" 1
250 1 24 MET H 1 24 MET HB3 . . 2.810 2.633 2.548 2.751 . 0 0 "[ . 1 . 2]" 1
251 1 24 MET H 1 35 LYS H . . 3.180 2.884 2.799 3.007 . 0 0 "[ . 1 . 2]" 1
252 1 24 MET H 1 36 ARG HA . . 4.200 3.739 3.588 3.845 . 0 0 "[ . 1 . 2]" 1
253 1 24 MET HA 1 24 MET HB2 . . 2.570 2.604 2.570 2.654 0.084 10 0 "[ . 1 . 2]" 1
254 1 24 MET HA 1 25 PHE H . . 2.570 2.218 2.207 2.241 . 0 0 "[ . 1 . 2]" 1
255 1 24 MET HB2 1 34 VAL H . . 6.290 5.745 5.644 5.865 . 0 0 "[ . 1 . 2]" 1
256 1 24 MET HB2 1 35 LYS QD . . 3.810 3.553 3.529 3.564 . 0 0 "[ . 1 . 2]" 1
257 1 24 MET HB2 1 51 TYR QD . . 6.890 3.462 2.919 4.034 . 0 0 "[ . 1 . 2]" 1
258 1 24 MET HB2 1 51 TYR QE . . 7.190 2.644 2.339 3.272 . 0 0 "[ . 1 . 2]" 1
259 1 24 MET HB3 1 25 PHE HA . . 4.600 4.539 4.476 4.621 0.021 5 0 "[ . 1 . 2]" 1
260 1 24 MET HB3 1 34 VAL H . . 5.010 4.368 4.249 4.479 . 0 0 "[ . 1 . 2]" 1
261 1 24 MET HB3 1 35 LYS H . . 3.680 2.783 2.518 2.893 . 0 0 "[ . 1 . 2]" 1
262 1 24 MET QG 1 25 PHE H . . 6.890 2.787 2.437 3.080 . 0 0 "[ . 1 . 2]" 1
263 1 24 MET QG 1 25 PHE HA . . 7.810 4.215 3.621 4.770 . 0 0 "[ . 1 . 2]" 1
264 1 24 MET QG 1 51 TYR QD . . 11.870 3.466 3.296 3.763 . 0 0 "[ . 1 . 2]" 1
265 1 24 MET QG 1 51 TYR QE . . 10.800 2.746 2.356 3.074 . 0 0 "[ . 1 . 2]" 1
266 1 25 PHE H 1 25 PHE HB2 . . 3.940 3.300 2.313 3.851 . 0 0 "[ . 1 . 2]" 1
267 1 25 PHE H 1 25 PHE HB3 . . 3.940 3.249 2.699 3.743 . 0 0 "[ . 1 . 2]" 1
268 1 25 PHE H 1 25 PHE QB . . 3.590 2.751 2.283 3.115 . 0 0 "[ . 1 . 2]" 1
269 1 25 PHE H 1 50 LYS H . . 3.550 2.836 2.552 3.073 . 0 0 "[ . 1 . 2]" 1
270 1 25 PHE HA 1 25 PHE HB2 . . 3.050 2.680 2.324 3.076 0.026 11 0 "[ . 1 . 2]" 1
271 1 25 PHE HA 1 25 PHE HB3 . . 3.050 2.611 2.452 2.882 . 0 0 "[ . 1 . 2]" 1
272 1 25 PHE HA 1 26 MET H . . 3.180 2.451 2.316 2.562 . 0 0 "[ . 1 . 2]" 1
273 1 25 PHE HA 1 33 PRO HA . . 4.070 3.710 3.570 4.011 . 0 0 "[ . 1 . 2]" 1
274 1 25 PHE HA 1 34 VAL H . . 3.940 3.327 3.069 3.562 . 0 0 "[ . 1 . 2]" 1
275 1 25 PHE HA 1 34 VAL HB . . 5.010 3.040 2.930 3.163 . 0 0 "[ . 1 . 2]" 1
276 1 25 PHE HA 1 34 VAL MG1 . . 9.100 4.176 4.039 4.321 . 0 0 "[ . 1 . 2]" 1
277 1 25 PHE HA 1 34 VAL MG2 . . 3.810 2.006 1.938 2.151 . 0 0 "[ . 1 . 2]" 1
278 1 25 PHE QB 1 26 MET H . . 3.930 2.631 2.360 3.147 . 0 0 "[ . 1 . 2]" 1
279 1 25 PHE QB 1 30 PRO HA . . 5.350 3.901 3.235 4.363 . 0 0 "[ . 1 . 2]" 1
280 1 25 PHE QB 1 33 PRO HA . . 5.350 3.280 2.411 4.791 . 0 0 "[ . 1 . 2]" 1
281 1 25 PHE QB 1 34 VAL MG2 . . 7.170 3.301 2.966 3.848 . 0 0 "[ . 1 . 2]" 1
282 1 25 PHE QB 1 50 LYS QB . . 5.950 4.112 2.601 4.831 . 0 0 "[ . 1 . 2]" 1
283 1 26 MET H 1 26 MET HB2 . . 3.050 2.171 2.128 2.317 . 0 0 "[ . 1 . 2]" 1
284 1 26 MET H 1 26 MET HB3 . . 3.550 3.433 3.412 3.493 . 0 0 "[ . 1 . 2]" 1
285 1 26 MET H 1 26 MET HG3 . . 4.740 3.854 3.471 4.429 . 0 0 "[ . 1 . 2]" 1
286 1 26 MET HA 1 26 MET HB3 . . 2.810 2.736 2.662 2.747 . 0 0 "[ . 1 . 2]" 1
287 1 26 MET HA 1 27 VAL H . . 2.570 2.244 2.227 2.285 . 0 0 "[ . 1 . 2]" 1
288 1 26 MET HA 1 28 ALA MB . . 6.440 4.879 4.837 4.947 . 0 0 "[ . 1 . 2]" 1
289 1 26 MET HA 1 49 VAL HA . . 2.930 2.862 2.686 2.976 0.046 13 0 "[ . 1 . 2]" 1
290 1 26 MET HA 1 49 VAL HB . . 5.710 4.561 4.072 5.717 0.007 6 0 "[ . 1 . 2]" 1
291 1 26 MET HB2 1 26 MET HG2 . . 2.930 2.691 2.370 2.760 . 0 0 "[ . 1 . 2]" 1
292 1 26 MET HB2 1 29 ALA H . . 3.810 3.784 3.477 3.886 0.076 4 0 "[ . 1 . 2]" 1
293 1 26 MET HB3 1 26 MET HG2 . . 2.930 2.341 2.289 2.614 . 0 0 "[ . 1 . 2]" 1
294 1 26 MET HB3 1 27 VAL H . . 3.940 3.332 3.169 3.430 . 0 0 "[ . 1 . 2]" 1
295 1 26 MET HB3 1 28 ALA H . . 3.940 3.939 3.869 4.018 0.078 1 0 "[ . 1 . 2]" 1
296 1 26 MET HB3 1 28 ALA MB . . 9.100 2.869 2.819 2.963 . 0 0 "[ . 1 . 2]" 1
297 1 26 MET HB3 1 29 ALA H . . 4.200 3.837 3.693 3.958 . 0 0 "[ . 1 . 2]" 1
298 1 26 MET HB3 1 34 VAL MG1 . . 9.100 6.163 5.250 6.976 . 0 0 "[ . 1 . 2]" 1
299 1 26 MET HG2 1 34 VAL MG1 . . 9.100 5.037 3.506 5.820 . 0 0 "[ . 1 . 2]" 1
300 1 26 MET HG2 1 34 VAL MG2 . . 7.970 4.222 3.089 4.613 . 0 0 "[ . 1 . 2]" 1
301 1 26 MET HG3 1 34 VAL MG1 . . 9.100 4.950 4.203 5.353 . 0 0 "[ . 1 . 2]" 1
302 1 26 MET HG3 1 34 VAL MG2 . . 5.150 4.025 3.677 4.221 . 0 0 "[ . 1 . 2]" 1
303 1 27 VAL H 1 48 LEU HA . . 4.470 4.344 4.105 4.495 0.025 3 0 "[ . 1 . 2]" 1
304 1 27 VAL HA 1 28 ALA H . . 3.550 2.437 2.421 2.452 . 0 0 "[ . 1 . 2]" 1
305 1 27 VAL HA 1 50 LYS QB . . 6.030 4.340 3.587 5.173 . 0 0 "[ . 1 . 2]" 1
306 1 28 ALA H 1 29 ALA H . . 3.180 1.886 1.864 1.897 . 0 0 "[ . 1 . 2]" 1
307 1 28 ALA HA 1 30 PRO QD . . 9.100 3.614 3.459 4.367 . 0 0 "[ . 1 . 2]" 1
308 1 28 ALA MB 1 29 ALA H . . 3.810 2.603 2.588 2.640 . 0 0 "[ . 1 . 2]" 1
309 1 29 ALA HA 1 31 HIS H . . 5.290 3.943 3.289 4.254 . 0 0 "[ . 1 . 2]" 1
310 1 29 ALA HA 1 32 VAL QG . . 11.510 5.033 3.913 5.284 . 0 0 "[ . 1 . 2]" 1
311 1 29 ALA MB 1 32 VAL HA . . 9.100 5.068 4.205 5.284 . 0 0 "[ . 1 . 2]" 1
312 1 29 ALA MB 1 32 VAL HB . . 3.940 3.029 1.913 3.226 . 0 0 "[ . 1 . 2]" 1
313 1 31 HIS H 1 31 HIS HB3 . . 3.180 2.811 2.490 2.945 . 0 0 "[ . 1 . 2]" 1
314 1 31 HIS H 1 32 VAL H . . 2.930 2.029 1.889 2.720 . 0 0 "[ . 1 . 2]" 1
315 1 31 HIS HB3 1 32 VAL MG2 . . 9.100 2.879 2.797 3.226 . 0 0 "[ . 1 . 2]" 1
316 1 32 VAL H 1 32 VAL HB . . 2.690 2.491 2.432 2.646 . 0 0 "[ . 1 . 2]" 1
317 1 32 VAL H 1 32 VAL MG2 . . 3.810 2.481 2.358 3.047 . 0 0 "[ . 1 . 2]" 1
318 1 32 VAL HA 1 33 PRO HG2 . . 5.860 4.392 4.349 4.454 . 0 0 "[ . 1 . 2]" 1
319 1 32 VAL HA 1 33 PRO HD2 . . 3.680 2.314 2.183 2.447 . 0 0 "[ . 1 . 2]" 1
320 1 32 VAL HA 1 33 PRO HD3 . . 3.680 1.979 1.913 2.265 . 0 0 "[ . 1 . 2]" 1
321 1 32 VAL MG1 1 33 PRO HD2 . . 9.100 2.389 1.952 3.337 . 0 0 "[ . 1 . 2]" 1
322 1 32 VAL MG1 1 33 PRO HD3 . . 9.100 3.393 3.002 4.111 . 0 0 "[ . 1 . 2]" 1
323 1 33 PRO HA 1 34 VAL H . . 2.690 2.455 2.191 2.595 . 0 0 "[ . 1 . 2]" 1
324 1 33 PRO HA 1 34 VAL MG2 . . 6.590 3.061 2.939 3.329 . 0 0 "[ . 1 . 2]" 1
325 1 33 PRO HA 1 35 LYS H . . 5.430 4.566 4.321 4.704 . 0 0 "[ . 1 . 2]" 1
326 1 33 PRO HB3 1 34 VAL H . . 4.330 3.396 3.231 3.840 . 0 0 "[ . 1 . 2]" 1
327 1 34 VAL H 1 34 VAL HB . . 3.180 2.614 2.459 2.713 . 0 0 "[ . 1 . 2]" 1
328 1 34 VAL H 1 35 LYS H . . 2.570 2.175 2.005 2.353 . 0 0 "[ . 1 . 2]" 1
329 1 34 VAL HA 1 35 LYS HA . . 4.870 4.539 4.532 4.553 . 0 0 "[ . 1 . 2]" 1
330 1 34 VAL HB 1 35 LYS H . . 3.300 2.314 2.206 2.447 . 0 0 "[ . 1 . 2]" 1
331 1 34 VAL MG1 1 35 LYS H . . 9.100 3.358 3.242 3.474 . 0 0 "[ . 1 . 2]" 1
332 1 34 VAL MG1 1 35 LYS HA . . 6.890 4.007 3.891 4.103 . 0 0 "[ . 1 . 2]" 1
333 1 34 VAL MG1 1 35 LYS HG2 . . 5.430 3.567 3.429 3.733 . 0 0 "[ . 1 . 2]" 1
334 1 34 VAL MG1 1 35 LYS QD . . 6.030 2.547 2.264 2.886 . 0 0 "[ . 1 . 2]" 1
335 1 34 VAL MG2 1 35 LYS H . . 9.100 3.675 3.586 3.774 . 0 0 "[ . 1 . 2]" 1
336 1 34 VAL MG2 1 35 LYS QD . . 7.770 4.251 4.159 4.454 . 0 0 "[ . 1 . 2]" 1
337 1 35 LYS H 1 35 LYS HB2 . . 3.430 2.688 2.578 2.741 . 0 0 "[ . 1 . 2]" 1
338 1 35 LYS H 1 35 LYS HG3 . . 3.680 3.122 2.947 3.304 . 0 0 "[ . 1 . 2]" 1
339 1 35 LYS HA 1 35 LYS HG2 . . 2.930 2.994 2.897 3.034 0.104 18 0 "[ . 1 . 2]" 1
340 1 35 LYS HA 1 35 LYS HG3 . . 3.300 2.506 2.436 2.670 . 0 0 "[ . 1 . 2]" 1
341 1 35 LYS HA 1 36 ARG H . . 2.930 2.410 2.331 2.479 . 0 0 "[ . 1 . 2]" 1
342 1 35 LYS HA 1 36 ARG HB2 . . 7.040 4.489 4.317 4.767 . 0 0 "[ . 1 . 2]" 1
343 1 35 LYS HB3 1 36 ARG H . . 3.430 2.641 2.481 2.842 . 0 0 "[ . 1 . 2]" 1
344 1 36 ARG HA 1 36 ARG HB3 . . 3.050 2.516 2.410 2.599 . 0 0 "[ . 1 . 2]" 1
345 1 36 ARG HA 1 36 ARG HG2 . . 3.680 2.853 2.476 3.577 . 0 0 "[ . 1 . 2]" 1
346 1 36 ARG HA 1 36 ARG HG3 . . 3.680 2.869 2.246 3.684 0.004 16 0 "[ . 1 . 2]" 1
347 1 36 ARG HA 1 36 ARG QG . . 3.510 2.401 2.220 2.575 . 0 0 "[ . 1 . 2]" 1
348 1 36 ARG HA 1 37 GLY H . . 2.690 2.243 2.229 2.269 . 0 0 "[ . 1 . 2]" 1
349 1 36 ARG HB2 1 36 ARG QG . . 2.680 2.431 2.231 2.534 . 0 0 "[ . 1 . 2]" 1
350 1 36 ARG HB3 1 37 GLY H . . 3.550 3.374 3.204 3.488 . 0 0 "[ . 1 . 2]" 1
351 1 36 ARG HB3 1 60 ASN HD21 . . 3.810 2.754 2.204 3.045 . 0 0 "[ . 1 . 2]" 1
352 1 36 ARG HB3 1 60 ASN HD22 . . 3.430 2.836 2.480 3.104 . 0 0 "[ . 1 . 2]" 1
353 1 37 GLY H 1 60 ASN HD21 . . 3.300 2.549 2.247 2.855 . 0 0 "[ . 1 . 2]" 1
354 1 37 GLY H 1 60 ASN HD22 . . 4.330 3.375 3.143 3.548 . 0 0 "[ . 1 . 2]" 1
355 1 37 GLY HA3 1 38 CYS H . . 3.180 2.525 2.483 2.593 . 0 0 "[ . 1 . 2]" 1
356 1 38 CYS H 1 38 CYS HB2 . . 3.050 2.355 2.320 2.405 . 0 0 "[ . 1 . 2]" 1
357 1 38 CYS H 1 38 CYS HB3 . . 3.550 3.581 3.556 3.615 0.065 12 0 "[ . 1 . 2]" 1
358 1 38 CYS HA 1 38 CYS HB3 . . 2.810 2.580 2.543 2.604 . 0 0 "[ . 1 . 2]" 1
359 1 38 CYS HA 1 39 ILE H . . 2.570 2.496 2.439 2.528 . 0 0 "[ . 1 . 2]" 1
360 1 38 CYS HA 1 39 ILE HB . . 7.500 4.096 4.071 4.123 . 0 0 "[ . 1 . 2]" 1
361 1 38 CYS HA 1 39 ILE MG . . 9.100 3.909 3.853 3.973 . 0 0 "[ . 1 . 2]" 1
362 1 38 CYS HB2 1 39 ILE H . . 5.150 3.806 3.725 3.931 . 0 0 "[ . 1 . 2]" 1
363 1 38 CYS HB3 1 39 ILE H . . 3.180 2.485 2.406 2.633 . 0 0 "[ . 1 . 2]" 1
364 1 39 ILE H 1 39 ILE HB . . 3.300 3.257 3.179 3.286 . 0 0 "[ . 1 . 2]" 1
365 1 39 ILE H 1 39 ILE MG . . 3.810 2.686 2.550 2.739 . 0 0 "[ . 1 . 2]" 1
366 1 39 ILE HA 1 39 ILE HB . . 2.810 2.569 2.553 2.587 . 0 0 "[ . 1 . 2]" 1
367 1 39 ILE HA 1 39 ILE HG12 . . 3.300 3.150 3.051 3.223 . 0 0 "[ . 1 . 2]" 1
368 1 39 ILE HA 1 39 ILE HG13 . . 2.930 2.119 2.098 2.130 . 0 0 "[ . 1 . 2]" 1
369 1 39 ILE HA 1 40 ASP H . . 2.690 2.466 2.400 2.517 . 0 0 "[ . 1 . 2]" 1
370 1 39 ILE HA 1 40 ASP HA . . 5.010 4.315 4.294 4.327 . 0 0 "[ . 1 . 2]" 1
371 1 39 ILE HA 1 40 ASP QB . . 5.620 4.254 4.013 4.779 . 0 0 "[ . 1 . 2]" 1
372 1 39 ILE HA 1 41 VAL H . . 5.010 4.569 4.383 4.769 . 0 0 "[ . 1 . 2]" 1
373 1 39 ILE HB 1 40 ASP H . . 4.330 4.025 3.957 4.105 . 0 0 "[ . 1 . 2]" 1
374 1 39 ILE HB 1 43 PRO HD3 . . 6.290 4.798 4.584 4.999 . 0 0 "[ . 1 . 2]" 1
375 1 39 ILE MG 1 40 ASP H . . 6.890 3.064 2.998 3.200 . 0 0 "[ . 1 . 2]" 1
376 1 39 ILE MG 1 40 ASP HA . . 9.100 3.735 3.693 3.829 . 0 0 "[ . 1 . 2]" 1
377 1 39 ILE MG 1 41 VAL H . . 5.570 3.650 3.452 3.820 . 0 0 "[ . 1 . 2]" 1
378 1 39 ILE MG 1 42 CYS HA . . 3.810 3.060 3.010 3.120 . 0 0 "[ . 1 . 2]" 1
379 1 39 ILE MG 1 43 PRO HD3 . . 8.450 3.139 2.870 3.318 . 0 0 "[ . 1 . 2]" 1
380 1 39 ILE MG 1 53 CYS HB2 . . 9.100 4.665 4.432 4.883 . 0 0 "[ . 1 . 2]" 1
381 1 39 ILE HG12 1 40 ASP H . . 2.570 2.312 2.219 2.481 . 0 0 "[ . 1 . 2]" 1
382 1 39 ILE HG12 1 40 ASP QB . . 6.150 4.522 4.034 4.933 . 0 0 "[ . 1 . 2]" 1
383 1 39 ILE HG12 1 42 CYS HA . . 4.200 3.978 3.768 4.193 . 0 0 "[ . 1 . 2]" 1
384 1 39 ILE HG12 1 43 PRO HD3 . . 4.330 3.288 3.004 3.548 . 0 0 "[ . 1 . 2]" 1
385 1 39 ILE HG13 1 40 ASP H . . 2.570 2.402 2.232 2.602 0.032 11 0 "[ . 1 . 2]" 1
386 1 39 ILE HG13 1 41 VAL H . . 3.680 3.702 3.496 3.755 0.075 1 0 "[ . 1 . 2]" 1
387 1 39 ILE MD 1 40 ASP H . . 9.100 3.832 3.733 3.948 . 0 0 "[ . 1 . 2]" 1
388 1 39 ILE MD 1 42 CYS HA . . 7.350 3.579 3.396 3.776 . 0 0 "[ . 1 . 2]" 1
389 1 39 ILE MD 1 43 PRO HA . . 9.100 5.060 4.831 5.254 . 0 0 "[ . 1 . 2]" 1
390 1 39 ILE MD 1 43 PRO HG2 . . 7.500 3.449 3.206 3.634 . 0 0 "[ . 1 . 2]" 1
391 1 39 ILE MD 1 43 PRO HG3 . . 3.810 2.390 2.176 2.588 . 0 0 "[ . 1 . 2]" 1
392 1 39 ILE MD 1 43 PRO HD2 . . 6.000 3.230 3.086 3.394 . 0 0 "[ . 1 . 2]" 1
393 1 39 ILE MD 1 43 PRO HD3 . . 3.810 2.293 2.168 2.372 . 0 0 "[ . 1 . 2]" 1
394 1 39 ILE MD 1 51 TYR QD . . 12.600 4.438 4.013 4.744 . 0 0 "[ . 1 . 2]" 1
395 1 39 ILE MD 1 51 TYR QE . . 12.600 4.855 4.188 5.448 . 0 0 "[ . 1 . 2]" 1
396 1 40 ASP H 1 41 VAL H . . 2.570 2.202 2.073 2.317 . 0 0 "[ . 1 . 2]" 1
397 1 41 VAL HA 1 41 VAL HB . . 2.930 2.551 2.368 3.014 0.084 2 0 "[ . 1 . 2]" 1
398 1 41 VAL HA 1 42 CYS H . . 2.570 2.204 2.190 2.238 . 0 0 "[ . 1 . 2]" 1
399 1 42 CYS H 1 42 CYS HB2 . . 2.570 2.398 2.249 2.558 . 0 0 "[ . 1 . 2]" 1
400 1 42 CYS H 1 42 CYS HB3 . . 2.810 2.606 2.499 2.753 . 0 0 "[ . 1 . 2]" 1
401 1 42 CYS HA 1 42 CYS HB2 . . 2.810 2.530 2.481 2.605 . 0 0 "[ . 1 . 2]" 1
402 1 42 CYS HA 1 43 PRO HG3 . . 5.010 4.242 4.229 4.261 . 0 0 "[ . 1 . 2]" 1
403 1 42 CYS HA 1 43 PRO HD3 . . 2.570 1.997 1.977 2.026 . 0 0 "[ . 1 . 2]" 1
404 1 42 CYS HB2 1 53 CYS HB3 . . 4.470 3.556 3.314 3.797 . 0 0 "[ . 1 . 2]" 1
405 1 43 PRO HA 1 44 LYS H . . 2.570 2.559 2.445 2.604 0.034 10 0 "[ . 1 . 2]" 1
406 1 43 PRO HB2 1 51 TYR QD . . 9.100 4.550 3.945 4.860 . 0 0 "[ . 1 . 2]" 1
407 1 43 PRO HB2 1 51 TYR QE . . 9.600 5.377 4.665 5.835 . 0 0 "[ . 1 . 2]" 1
408 1 43 PRO HB3 1 51 TYR QD . . 9.600 5.768 5.359 6.032 . 0 0 "[ . 1 . 2]" 1
409 1 43 PRO HB3 1 51 TYR QE . . 10.800 6.325 5.668 6.838 . 0 0 "[ . 1 . 2]" 1
410 1 43 PRO HG2 1 51 TYR QD . . 8.940 3.598 3.354 3.881 . 0 0 "[ . 1 . 2]" 1
411 1 43 PRO HG2 1 51 TYR QE . . 9.100 4.665 4.290 5.128 . 0 0 "[ . 1 . 2]" 1
412 1 43 PRO HG3 1 51 TYR QD . . 10.800 4.615 4.344 4.895 . 0 0 "[ . 1 . 2]" 1
413 1 43 PRO HG3 1 51 TYR QE . . 10.800 5.245 4.841 5.797 . 0 0 "[ . 1 . 2]" 1
414 1 43 PRO HD2 1 51 TYR HB2 . . 6.590 4.269 3.896 4.827 . 0 0 "[ . 1 . 2]" 1
415 1 43 PRO HD2 1 51 TYR QD . . 7.970 4.533 4.172 4.904 . 0 0 "[ . 1 . 2]" 1
416 1 43 PRO HD3 1 51 TYR QD . . 9.270 5.432 5.030 5.784 . 0 0 "[ . 1 . 2]" 1
417 1 44 LYS H 1 44 LYS HB2 . . 3.050 2.440 2.355 2.591 . 0 0 "[ . 1 . 2]" 1
418 1 44 LYS H 1 44 LYS HB3 . . 2.810 2.692 2.558 2.773 . 0 0 "[ . 1 . 2]" 1
419 1 44 LYS HA 1 44 LYS HB2 . . 2.690 2.602 2.528 2.646 . 0 0 "[ . 1 . 2]" 1
420 1 44 LYS HA 1 51 TYR QD . . 10.800 5.998 5.509 6.542 . 0 0 "[ . 1 . 2]" 1
421 1 44 LYS HB2 1 45 SER H . . 4.470 4.066 3.954 4.241 . 0 0 "[ . 1 . 2]" 1
422 1 44 LYS QG 1 45 SER H . . 5.860 2.012 1.966 2.117 . 0 0 "[ . 1 . 2]" 1
423 1 44 LYS QG 1 45 SER HB2 . . 7.040 3.845 3.759 4.035 . 0 0 "[ . 1 . 2]" 1
424 1 44 LYS QG 1 45 SER HB3 . . 9.100 4.974 4.783 5.256 . 0 0 "[ . 1 . 2]" 1
425 1 45 SER H 1 45 SER HB2 . . 3.180 2.304 2.228 2.388 . 0 0 "[ . 1 . 2]" 1
426 1 45 SER H 1 45 SER HB3 . . 4.070 3.530 3.481 3.596 . 0 0 "[ . 1 . 2]" 1
427 1 45 SER HA 1 45 SER HB3 . . 2.930 2.670 2.593 2.698 . 0 0 "[ . 1 . 2]" 1
428 1 45 SER HA 1 51 TYR HB2 . . 5.710 3.308 2.836 3.780 . 0 0 "[ . 1 . 2]" 1
429 1 45 SER HA 1 51 TYR QD . . 6.740 2.945 2.325 3.497 . 0 0 "[ . 1 . 2]" 1
430 1 45 SER HA 1 51 TYR QE . . 9.940 4.951 3.993 5.639 . 0 0 "[ . 1 . 2]" 1
431 1 45 SER HB2 1 46 SER H . . 5.290 3.910 3.800 4.045 . 0 0 "[ . 1 . 2]" 1
432 1 45 SER HB2 1 51 TYR QD . . 10.800 5.641 4.950 6.124 . 0 0 "[ . 1 . 2]" 1
433 1 45 SER HB3 1 46 SER H . . 3.940 2.557 2.419 2.744 . 0 0 "[ . 1 . 2]" 1
434 1 45 SER HB3 1 51 TYR QD . . 9.270 4.992 4.304 5.540 . 0 0 "[ . 1 . 2]" 1
435 1 46 SER H 1 49 VAL H . . 4.070 4.071 3.960 4.098 0.028 1 0 "[ . 1 . 2]" 1
436 1 46 SER HA 1 46 SER HB2 . . 2.810 2.421 2.327 2.632 . 0 0 "[ . 1 . 2]" 1
437 1 46 SER HA 1 47 LEU H . . 3.180 2.721 2.696 2.743 . 0 0 "[ . 1 . 2]" 1
438 1 46 SER HA 1 47 LEU HA . . 5.570 4.351 4.347 4.354 . 0 0 "[ . 1 . 2]" 1
439 1 46 SER HA 1 47 LEU HG . . 5.010 4.151 3.739 5.077 0.067 11 0 "[ . 1 . 2]" 1
440 1 46 SER HB2 1 47 LEU H . . 2.810 2.192 2.049 2.392 . 0 0 "[ . 1 . 2]" 1
441 1 46 SER HB3 1 47 LEU H . . 3.940 3.677 3.391 3.775 . 0 0 "[ . 1 . 2]" 1
442 1 47 LEU H 1 47 LEU HB2 . . 2.810 2.407 2.258 2.472 . 0 0 "[ . 1 . 2]" 1
443 1 47 LEU H 1 48 LEU H . . 3.430 2.299 2.273 2.360 . 0 0 "[ . 1 . 2]" 1
444 1 47 LEU HA 1 47 LEU HB3 . . 2.810 2.474 2.433 2.568 . 0 0 "[ . 1 . 2]" 1
445 1 47 LEU HB2 1 48 LEU H . . 3.550 3.306 3.186 3.450 . 0 0 "[ . 1 . 2]" 1
446 1 47 LEU HG 1 48 LEU H . . 5.290 4.686 4.420 5.233 . 0 0 "[ . 1 . 2]" 1
447 1 48 LEU H 1 48 LEU HB3 . . 3.180 2.485 2.318 2.763 . 0 0 "[ . 1 . 2]" 1
448 1 48 LEU H 1 48 LEU HG . . 4.600 4.359 4.274 4.415 . 0 0 "[ . 1 . 2]" 1
449 1 48 LEU H 1 49 VAL H . . 2.570 2.567 2.532 2.597 0.027 4 0 "[ . 1 . 2]" 1
450 1 48 LEU HA 1 48 LEU HB2 . . 2.570 2.479 2.380 2.634 0.064 17 0 "[ . 1 . 2]" 1
451 1 48 LEU HA 1 48 LEU HB3 . . 2.930 3.012 2.989 3.022 0.092 20 0 "[ . 1 . 2]" 1
452 1 48 LEU HB3 1 49 VAL H . . 3.180 2.204 2.065 2.313 . 0 0 "[ . 1 . 2]" 1
453 1 48 LEU HG 1 49 VAL H . . 6.000 3.649 2.966 4.846 . 0 0 "[ . 1 . 2]" 1
454 1 49 VAL HA 1 49 VAL HB . . 2.930 2.527 2.356 3.024 0.094 6 0 "[ . 1 . 2]" 1
455 1 50 LYS H 1 50 LYS QB . . 3.730 2.569 2.336 2.955 . 0 0 "[ . 1 . 2]" 1
456 1 50 LYS HA 1 51 TYR QD . . 10.800 3.721 3.004 4.461 . 0 0 "[ . 1 . 2]" 1
457 1 51 TYR H 1 51 TYR HB2 . . 3.050 2.208 2.054 2.392 . 0 0 "[ . 1 . 2]" 1
458 1 51 TYR H 1 51 TYR HB3 . . 4.070 3.462 3.349 3.602 . 0 0 "[ . 1 . 2]" 1
459 1 51 TYR HA 1 51 TYR HB3 . . 2.810 2.678 2.568 2.752 . 0 0 "[ . 1 . 2]" 1
460 1 51 TYR HA 1 52 VAL H . . 3.430 2.215 2.187 2.282 . 0 0 "[ . 1 . 2]" 1
461 1 51 TYR HA 1 52 VAL MG2 . . 9.100 3.897 3.530 4.263 . 0 0 "[ . 1 . 2]" 1
462 1 51 TYR HB2 1 52 VAL H . . 5.010 4.557 4.405 4.646 . 0 0 "[ . 1 . 2]" 1
463 1 51 TYR HB3 1 52 VAL H . . 4.740 3.873 3.489 4.104 . 0 0 "[ . 1 . 2]" 1
464 1 52 VAL H 1 52 VAL HB . . 2.930 2.372 2.176 2.592 . 0 0 "[ . 1 . 2]" 1
465 1 52 VAL H 1 52 VAL MG2 . . 4.470 2.685 2.276 3.010 . 0 0 "[ . 1 . 2]" 1
466 1 52 VAL HA 1 53 CYS H . . 2.570 2.215 2.189 2.249 . 0 0 "[ . 1 . 2]" 1
467 1 52 VAL HB 1 53 CYS H . . 5.010 4.287 4.111 4.400 . 0 0 "[ . 1 . 2]" 1
468 1 52 VAL MG1 1 53 CYS H . . 4.740 2.630 2.481 2.832 . 0 0 "[ . 1 . 2]" 1
469 1 52 VAL MG1 1 53 CYS HA . . 9.100 3.706 3.567 3.914 . 0 0 "[ . 1 . 2]" 1
470 1 52 VAL MG2 1 53 CYS H . . 9.100 3.927 3.734 4.115 . 0 0 "[ . 1 . 2]" 1
471 1 53 CYS H 1 53 CYS HB2 . . 3.050 2.748 2.681 2.844 . 0 0 "[ . 1 . 2]" 1
472 1 53 CYS H 1 53 CYS HB3 . . 3.940 3.747 3.710 3.782 . 0 0 "[ . 1 . 2]" 1
473 1 53 CYS HA 1 53 CYS HB3 . . 2.690 2.359 2.305 2.398 . 0 0 "[ . 1 . 2]" 1
474 1 53 CYS HA 1 54 CYS H . . 2.570 2.359 2.296 2.465 . 0 0 "[ . 1 . 2]" 1
475 1 53 CYS HB2 1 54 CYS H . . 3.940 3.719 3.341 3.923 . 0 0 "[ . 1 . 2]" 1
476 1 53 CYS HB3 1 54 CYS H . . 3.050 2.896 2.712 3.065 0.015 8 0 "[ . 1 . 2]" 1
477 1 54 CYS HA 1 55 ASN H . . 2.690 2.329 2.310 2.379 . 0 0 "[ . 1 . 2]" 1
478 1 54 CYS HA 1 56 THR MG . . 9.100 5.015 4.806 5.119 . 0 0 "[ . 1 . 2]" 1
479 1 54 CYS HB2 1 55 ASN H . . 3.050 2.982 2.859 3.044 . 0 0 "[ . 1 . 2]" 1
480 1 54 CYS HB2 1 55 ASN HA . . 4.870 4.529 4.394 4.591 . 0 0 "[ . 1 . 2]" 1
481 1 54 CYS HB2 1 56 THR MG . . 9.100 3.793 3.620 3.935 . 0 0 "[ . 1 . 2]" 1
482 1 54 CYS HB3 1 55 ASN H . . 3.810 3.773 3.519 3.840 0.030 14 0 "[ . 1 . 2]" 1
483 1 55 ASN H 1 55 ASN HB2 . . 3.550 3.640 3.615 3.653 0.103 17 0 "[ . 1 . 2]" 1
484 1 55 ASN H 1 55 ASN HB3 . . 3.430 2.907 2.789 2.990 . 0 0 "[ . 1 . 2]" 1
485 1 55 ASN H 1 56 THR H . . 3.180 3.167 3.102 3.190 0.010 2 0 "[ . 1 . 2]" 1
486 1 55 ASN H 1 56 THR MG . . 9.100 3.489 3.202 3.586 . 0 0 "[ . 1 . 2]" 1
487 1 55 ASN HA 1 56 THR H . . 3.550 2.775 2.736 2.804 . 0 0 "[ . 1 . 2]" 1
488 1 55 ASN HA 1 56 THR MG . . 9.100 4.550 4.423 4.619 . 0 0 "[ . 1 . 2]" 1
489 1 56 THR H 1 59 CYS HB2 . . 4.200 4.042 3.849 4.173 . 0 0 "[ . 1 . 2]" 1
490 1 56 THR HA 1 56 THR HB . . 2.930 2.691 2.643 2.698 . 0 0 "[ . 1 . 2]" 1
491 1 56 THR HB 1 57 ASP H . . 3.050 2.989 2.826 3.079 0.029 13 0 "[ . 1 . 2]" 1
492 1 56 THR HB 1 59 CYS HA . . 4.470 4.373 4.296 4.449 . 0 0 "[ . 1 . 2]" 1
493 1 56 THR MG 1 57 ASP H . . 9.100 3.541 3.474 3.628 . 0 0 "[ . 1 . 2]" 1
494 1 57 ASP H 1 57 ASP HB2 . . 2.690 2.409 2.377 2.455 . 0 0 "[ . 1 . 2]" 1
495 1 57 ASP H 1 57 ASP HB3 . . 4.070 3.542 3.537 3.551 . 0 0 "[ . 1 . 2]" 1
496 1 57 ASP HA 1 57 ASP HB3 . . 2.930 2.554 2.521 2.568 . 0 0 "[ . 1 . 2]" 1
497 1 57 ASP HA 1 58 LYS H . . 3.180 2.340 2.318 2.383 . 0 0 "[ . 1 . 2]" 1
498 1 57 ASP HB2 1 58 LYS H . . 4.740 4.057 3.903 4.116 . 0 0 "[ . 1 . 2]" 1
499 1 57 ASP HB2 1 58 LYS QB . . 8.130 4.369 3.917 4.798 . 0 0 "[ . 1 . 2]" 1
500 1 57 ASP HB3 1 58 LYS H . . 4.330 2.985 2.835 3.071 . 0 0 "[ . 1 . 2]" 1
501 1 58 LYS H 1 58 LYS HA . . 2.690 2.234 2.224 2.241 . 0 0 "[ . 1 . 2]" 1
502 1 58 LYS H 1 59 CYS H . . 3.680 3.046 2.924 3.096 . 0 0 "[ . 1 . 2]" 1
503 1 58 LYS HA 1 59 CYS H . . 3.180 2.657 2.612 2.770 . 0 0 "[ . 1 . 2]" 1
504 1 58 LYS HA 1 60 ASN H . . 4.470 3.822 3.670 3.936 . 0 0 "[ . 1 . 2]" 1
505 1 59 CYS H 1 59 CYS HB2 . . 3.940 3.668 3.602 3.684 . 0 0 "[ . 1 . 2]" 1
506 1 59 CYS H 1 59 CYS HB3 . . 3.050 2.752 2.427 2.869 . 0 0 "[ . 1 . 2]" 1
507 1 59 CYS H 1 60 ASN H . . 3.300 2.134 2.067 2.282 . 0 0 "[ . 1 . 2]" 1
508 1 59 CYS HB3 1 60 ASN H . . 5.290 3.863 3.620 3.968 . 0 0 "[ . 1 . 2]" 1
509 1 60 ASN H 1 60 ASN HB2 . . 3.680 3.579 3.573 3.609 . 0 0 "[ . 1 . 2]" 1
510 1 60 ASN H 1 60 ASN HB3 . . 3.050 2.577 2.488 2.634 . 0 0 "[ . 1 . 2]" 1
511 1 60 ASN HA 1 60 ASN HB2 . . 2.570 2.475 2.438 2.505 . 0 0 "[ . 1 . 2]" 1
512 1 60 ASN HB2 1 60 ASN HD21 . . 3.050 2.322 2.211 2.427 . 0 0 "[ . 1 . 2]" 1
513 1 1 LEU HA 1 2 LYS H . . 2.600 2.502 2.196 2.585 . 0 0 "[ . 1 . 2]" 1
514 1 12 LYS HA 1 13 THR H . . 2.700 2.350 2.198 2.494 . 0 0 "[ . 1 . 2]" 1
515 1 27 VAL H 1 49 VAL HA . . 3.700 3.240 2.930 3.589 . 0 0 "[ . 1 . 2]" 1
516 1 44 LYS HA 1 45 SER H . . 2.600 2.444 2.320 2.568 . 0 0 "[ . 1 . 2]" 1
517 1 45 SER HA 1 46 SER H . . 2.700 2.482 2.400 2.542 . 0 0 "[ . 1 . 2]" 1
518 1 50 LYS HA 1 51 TYR H . . 2.700 2.202 2.176 2.246 . 0 0 "[ . 1 . 2]" 1
519 1 56 THR HA 1 57 ASP H . . 3.000 2.300 2.270 2.345 . 0 0 "[ . 1 . 2]" 1
520 1 7 VAL HA 1 8 PRO HB3 . . 5.200 4.972 4.963 4.981 . 0 0 "[ . 1 . 2]" 1
521 1 42 CYS HA 1 43 PRO HB2 . . 6.000 5.473 5.470 5.477 . 0 0 "[ . 1 . 2]" 1
522 1 30 PRO QD 2 1 HOH H1 . . 3.000 6.045 4.364 7.247 4.247 5 20 [****+*-*************] 1
523 1 22 TYR QD 1 23 LYS HA . . 8.610 2.853 2.780 3.079 . 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 12
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 13.659
_Distance_constraint_stats_list.Viol_max 0.038
_Distance_constraint_stats_list.Viol_rms 0.0070
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0152
_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 3 CYS 0.296 0.038 4 0 "[ . 1 . 2]"
1 14 CYS 0.346 0.030 13 0 "[ . 1 . 2]"
1 21 CYS 0.296 0.038 4 0 "[ . 1 . 2]"
1 38 CYS 0.346 0.030 13 0 "[ . 1 . 2]"
1 42 CYS 0.010 0.010 14 0 "[ . 1 . 2]"
1 53 CYS 0.010 0.010 14 0 "[ . 1 . 2]"
1 54 CYS 0.031 0.016 7 0 "[ . 1 . 2]"
1 59 CYS 0.031 0.016 7 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 3 CYS SG 1 21 CYS SG . . 2.100 1.984 1.904 2.016 . 0 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 21 CYS CB . . 3.100 3.092 3.005 3.138 0.038 4 0 "[ . 1 . 2]" 2
3 1 3 CYS CB 1 21 CYS SG . . 3.100 3.090 2.946 3.137 0.037 9 0 "[ . 1 . 2]" 2
4 1 14 CYS SG 1 38 CYS SG . . 2.100 1.976 1.964 1.995 . 0 0 "[ . 1 . 2]" 2
5 1 14 CYS SG 1 38 CYS CB . . 3.100 3.026 3.008 3.065 . 0 0 "[ . 1 . 2]" 2
6 1 14 CYS CB 1 38 CYS SG . . 3.100 3.117 3.106 3.130 0.030 13 0 "[ . 1 . 2]" 2
7 1 42 CYS SG 1 53 CYS SG . . 2.100 2.021 1.992 2.062 . 0 0 "[ . 1 . 2]" 2
8 1 42 CYS SG 1 53 CYS CB . . 3.100 3.073 3.029 3.110 0.010 14 0 "[ . 1 . 2]" 2
9 1 42 CYS CB 1 53 CYS SG . . 3.100 3.064 2.987 3.096 . 0 0 "[ . 1 . 2]" 2
10 1 54 CYS SG 1 59 CYS SG . . 2.100 2.016 1.988 2.051 . 0 0 "[ . 1 . 2]" 2
11 1 54 CYS SG 1 59 CYS CB . . 3.100 3.043 2.995 3.089 . 0 0 "[ . 1 . 2]" 2
12 1 54 CYS CB 1 59 CYS SG . . 3.100 3.047 2.977 3.116 0.016 7 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 116
_Distance_constraint_stats_list.Viol_count 315
_Distance_constraint_stats_list.Viol_total 1161.974
_Distance_constraint_stats_list.Viol_max 2.926
_Distance_constraint_stats_list.Viol_rms 0.1402
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0250
_Distance_constraint_stats_list.Viol_average_violations_only 0.1844
_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 1 LEU 0.020 0.004 15 0 "[ . 1 . 2]"
1 2 LYS 34.840 2.926 20 9 "[-* * * * * . ** +]"
1 3 CYS 0.010 0.004 19 0 "[ . 1 . 2]"
1 4 LYS 15.845 0.621 11 3 "[ * .- 1+ . 2]"
1 5 LYS 0.014 0.010 14 0 "[ . 1 . 2]"
1 10 PHE 0.014 0.010 14 0 "[ . 1 . 2]"
1 12 LYS 0.010 0.004 19 0 "[ . 1 . 2]"
1 14 CYS 0.020 0.004 15 0 "[ . 1 . 2]"
1 15 PRO 0.001 0.001 18 0 "[ . 1 . 2]"
1 18 LYS 0.001 0.001 18 0 "[ . 1 . 2]"
1 20 LEU 0.003 0.003 4 0 "[ . 1 . 2]"
1 21 CYS 0.929 0.122 16 0 "[ . 1 . 2]"
1 22 TYR 4.055 0.283 20 0 "[ . 1 . 2]"
1 23 LYS 1.102 0.096 16 0 "[ . 1 . 2]"
1 24 MET 0.011 0.007 19 0 "[ . 1 . 2]"
1 25 PHE 0.357 0.035 16 0 "[ . 1 . 2]"
1 26 MET 0.030 0.005 5 0 "[ . 1 . 2]"
1 27 VAL 0.258 0.047 18 0 "[ . 1 . 2]"
1 29 ALA 0.030 0.005 5 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LYS 0.011 0.007 19 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ILE 0.003 0.003 4 0 "[ . 1 . 2]"
1 45 SER 0.500 0.226 13 0 "[ . 1 . 2]"
1 46 SER 0.125 0.125 18 0 "[ . 1 . 2]"
1 48 LEU 0.258 0.047 18 0 "[ . 1 . 2]"
1 49 VAL 0.125 0.125 18 0 "[ . 1 . 2]"
1 50 LYS 0.357 0.035 16 0 "[ . 1 . 2]"
1 51 TYR 0.500 0.226 13 0 "[ . 1 . 2]"
1 52 VAL 1.102 0.096 16 0 "[ . 1 . 2]"
1 54 CYS 0.929 0.122 16 0 "[ . 1 . 2]"
1 56 THR 0.000 0.000 15 0 "[ . 1 . 2]"
1 57 ASP 34.643 2.926 20 9 "[-* * * * * . ** +]"
1 58 LYS 0.197 0.070 16 0 "[ . 1 . 2]"
1 59 CYS 0.000 0.000 15 0 "[ . 1 . 2]"
1 60 ASN 19.900 0.621 11 3 "[ * .- 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 2 LYS H 1 57 ASP OD1 . . 2.300 2.999 2.481 5.226 2.926 20 9 "[-* * * * * . ** +]" 3
2 1 2 LYS H 1 57 ASP CG . . 3.600 3.865 3.621 4.133 0.533 13 2 "[ . 1 + . -]" 3
3 1 2 LYS N 1 57 ASP OD1 . . 3.400 3.936 3.461 6.166 2.766 13 4 "[ . - 1 + . * *]" 3
4 1 2 LYS N 1 57 ASP CG . . 4.600 4.832 4.615 5.118 0.518 13 1 "[ . 1 + . 2]" 3
5 1 3 CYS H 1 12 LYS O . . 2.300 2.233 2.036 2.304 0.004 19 0 "[ . 1 . 2]" 3
6 1 3 CYS H 1 12 LYS C . . 3.600 3.396 3.248 3.521 . 0 0 "[ . 1 . 2]" 3
7 1 3 CYS N 1 12 LYS O . . 3.400 3.212 3.000 3.301 . 0 0 "[ . 1 . 2]" 3
8 1 3 CYS N 1 12 LYS C . . 4.600 4.355 4.204 4.508 . 0 0 "[ . 1 . 2]" 3
9 1 4 LYS H 1 60 ASN OD1 . . 2.300 2.483 2.348 2.682 0.382 7 0 "[ . 1 . 2]" 3
10 1 4 LYS H 1 60 ASN CG . . 3.600 3.411 3.346 3.478 . 0 0 "[ . 1 . 2]" 3
11 1 4 LYS N 1 60 ASN OD1 . . 3.400 3.395 3.259 3.566 0.166 7 0 "[ . 1 . 2]" 3
12 1 4 LYS N 1 60 ASN CG . . 4.600 4.224 4.144 4.284 . 0 0 "[ . 1 . 2]" 3
13 1 5 LYS H 1 10 PHE O . . 2.300 2.162 2.054 2.310 0.010 14 0 "[ . 1 . 2]" 3
14 1 5 LYS H 1 10 PHE C . . 3.600 3.351 3.270 3.444 . 0 0 "[ . 1 . 2]" 3
15 1 5 LYS N 1 10 PHE O . . 3.400 3.094 2.998 3.286 . 0 0 "[ . 1 . 2]" 3
16 1 5 LYS N 1 10 PHE C . . 4.600 4.261 4.196 4.374 . 0 0 "[ . 1 . 2]" 3
17 1 3 CYS O 1 12 LYS H . . 2.300 2.198 2.039 2.301 0.001 5 0 "[ . 1 . 2]" 3
18 1 3 CYS C 1 12 LYS H . . 3.600 3.369 3.206 3.519 . 0 0 "[ . 1 . 2]" 3
19 1 3 CYS O 1 12 LYS N . . 3.400 3.118 3.001 3.213 . 0 0 "[ . 1 . 2]" 3
20 1 3 CYS C 1 12 LYS N . . 4.600 4.318 4.194 4.439 . 0 0 "[ . 1 . 2]" 3
21 1 1 LEU O 1 14 CYS H . . 2.300 2.283 2.121 2.304 0.004 15 0 "[ . 1 . 2]" 3
22 1 1 LEU C 1 14 CYS H . . 3.600 3.356 3.227 3.519 . 0 0 "[ . 1 . 2]" 3
23 1 1 LEU O 1 14 CYS N . . 3.400 3.092 3.024 3.197 . 0 0 "[ . 1 . 2]" 3
24 1 1 LEU C 1 14 CYS N . . 4.600 4.239 4.187 4.323 . 0 0 "[ . 1 . 2]" 3
25 1 15 PRO O 1 18 LYS H . . 2.300 2.119 2.026 2.301 0.001 18 0 "[ . 1 . 2]" 3
26 1 15 PRO C 1 18 LYS H . . 3.600 3.220 3.200 3.238 . 0 0 "[ . 1 . 2]" 3
27 1 15 PRO O 1 18 LYS N . . 3.400 3.071 3.012 3.201 . 0 0 "[ . 1 . 2]" 3
28 1 15 PRO C 1 18 LYS N . . 4.600 4.198 4.192 4.219 . 0 0 "[ . 1 . 2]" 3
29 1 20 LEU H 1 39 ILE O . . 2.300 2.287 2.266 2.303 0.003 4 0 "[ . 1 . 2]" 3
30 1 20 LEU H 1 39 ILE C . . 3.600 3.507 3.482 3.519 . 0 0 "[ . 1 . 2]" 3
31 1 20 LEU N 1 39 ILE O . . 3.400 3.182 3.139 3.220 . 0 0 "[ . 1 . 2]" 3
32 1 20 LEU N 1 39 ILE C . . 4.600 4.388 4.355 4.428 . 0 0 "[ . 1 . 2]" 3
33 1 21 CYS H 1 54 CYS O . . 2.300 2.269 2.150 2.374 0.074 10 0 "[ . 1 . 2]" 3
34 1 21 CYS H 1 54 CYS C . . 3.600 3.401 3.295 3.499 . 0 0 "[ . 1 . 2]" 3
35 1 21 CYS N 1 54 CYS O . . 3.400 3.222 3.106 3.341 . 0 0 "[ . 1 . 2]" 3
36 1 21 CYS N 1 54 CYS C . . 4.600 4.385 4.270 4.491 . 0 0 "[ . 1 . 2]" 3
37 1 22 TYR H 1 37 GLY O . . 2.300 2.131 2.013 2.251 . 0 0 "[ . 1 . 2]" 3
38 1 22 TYR H 1 37 GLY C . . 3.600 3.196 3.145 3.280 . 0 0 "[ . 1 . 2]" 3
39 1 22 TYR N 1 37 GLY O . . 3.400 3.035 2.999 3.069 . 0 0 "[ . 1 . 2]" 3
40 1 22 TYR N 1 37 GLY C . . 4.600 4.150 4.133 4.169 . 0 0 "[ . 1 . 2]" 3
41 1 23 LYS H 1 52 VAL O . . 2.300 2.326 2.257 2.396 0.096 16 0 "[ . 1 . 2]" 3
42 1 23 LYS H 1 52 VAL C . . 3.600 3.362 3.289 3.422 . 0 0 "[ . 1 . 2]" 3
43 1 23 LYS N 1 52 VAL O . . 3.400 3.119 3.062 3.177 . 0 0 "[ . 1 . 2]" 3
44 1 23 LYS N 1 52 VAL C . . 4.600 4.250 4.223 4.298 . 0 0 "[ . 1 . 2]" 3
45 1 24 MET H 1 35 LYS O . . 2.300 2.273 2.129 2.292 . 0 0 "[ . 1 . 2]" 3
46 1 24 MET H 1 35 LYS C . . 3.600 3.166 3.154 3.184 . 0 0 "[ . 1 . 2]" 3
47 1 24 MET N 1 35 LYS O . . 3.400 3.236 3.111 3.290 . 0 0 "[ . 1 . 2]" 3
48 1 24 MET N 1 35 LYS C . . 4.600 4.159 4.146 4.170 . 0 0 "[ . 1 . 2]" 3
49 1 25 PHE H 1 50 LYS O . . 2.300 2.294 2.158 2.335 0.035 16 0 "[ . 1 . 2]" 3
50 1 25 PHE H 1 50 LYS C . . 3.600 3.386 3.243 3.476 . 0 0 "[ . 1 . 2]" 3
51 1 25 PHE N 1 50 LYS O . . 3.400 3.239 3.088 3.296 . 0 0 "[ . 1 . 2]" 3
52 1 25 PHE N 1 50 LYS C . . 4.600 4.369 4.220 4.468 . 0 0 "[ . 1 . 2]" 3
53 1 27 VAL H 1 48 LEU O . . 2.300 2.306 2.267 2.347 0.047 18 0 "[ . 1 . 2]" 3
54 1 27 VAL H 1 48 LEU C . . 3.600 3.506 3.428 3.553 . 0 0 "[ . 1 . 2]" 3
55 1 27 VAL N 1 48 LEU O . . 3.400 3.268 3.130 3.319 . 0 0 "[ . 1 . 2]" 3
56 1 27 VAL N 1 48 LEU C . . 4.600 4.472 4.353 4.518 . 0 0 "[ . 1 . 2]" 3
57 1 26 MET O 1 29 ALA H . . 2.300 2.299 2.284 2.305 0.005 5 0 "[ . 1 . 2]" 3
58 1 26 MET C 1 29 ALA H . . 3.600 3.355 3.305 3.383 . 0 0 "[ . 1 . 2]" 3
59 1 26 MET O 1 29 ALA N . . 3.400 3.182 3.152 3.192 . 0 0 "[ . 1 . 2]" 3
60 1 26 MET C 1 29 ALA N . . 4.600 4.261 4.210 4.286 . 0 0 "[ . 1 . 2]" 3
61 1 24 MET O 1 34 VAL H . . 2.300 2.253 2.150 2.291 . 0 0 "[ . 1 . 2]" 3
62 1 24 MET C 1 34 VAL H . . 3.600 3.414 3.326 3.495 . 0 0 "[ . 1 . 2]" 3
63 1 24 MET O 1 34 VAL N . . 3.400 3.062 2.984 3.179 . 0 0 "[ . 1 . 2]" 3
64 1 24 MET C 1 34 VAL N . . 4.600 4.247 4.177 4.377 . 0 0 "[ . 1 . 2]" 3
65 1 24 MET O 1 35 LYS H . . 2.300 2.293 2.282 2.307 0.007 19 0 "[ . 1 . 2]" 3
66 1 24 MET C 1 35 LYS H . . 3.600 3.303 3.267 3.325 . 0 0 "[ . 1 . 2]" 3
67 1 24 MET O 1 35 LYS N . . 3.400 3.246 3.231 3.262 . 0 0 "[ . 1 . 2]" 3
68 1 24 MET C 1 35 LYS N . . 4.600 4.288 4.244 4.311 . 0 0 "[ . 1 . 2]" 3
69 1 22 TYR O 1 37 GLY H . . 2.300 2.275 2.260 2.287 . 0 0 "[ . 1 . 2]" 3
70 1 22 TYR C 1 37 GLY H . . 3.600 3.414 3.389 3.458 . 0 0 "[ . 1 . 2]" 3
71 1 22 TYR O 1 37 GLY N . . 3.400 3.260 3.248 3.277 . 0 0 "[ . 1 . 2]" 3
72 1 22 TYR C 1 37 GLY N . . 4.600 4.409 4.386 4.455 . 0 0 "[ . 1 . 2]" 3
73 1 20 LEU O 1 39 ILE H . . 2.300 2.258 2.206 2.287 . 0 0 "[ . 1 . 2]" 3
74 1 20 LEU C 1 39 ILE H . . 3.600 3.295 3.162 3.353 . 0 0 "[ . 1 . 2]" 3
75 1 20 LEU O 1 39 ILE N . . 3.400 3.156 3.095 3.244 . 0 0 "[ . 1 . 2]" 3
76 1 20 LEU C 1 39 ILE N . . 4.600 4.147 4.112 4.165 . 0 0 "[ . 1 . 2]" 3
77 1 46 SER H 1 49 VAL O . . 2.300 2.126 2.076 2.233 . 0 0 "[ . 1 . 2]" 3
78 1 46 SER H 1 49 VAL C . . 3.600 3.289 3.248 3.381 . 0 0 "[ . 1 . 2]" 3
79 1 46 SER N 1 49 VAL O . . 3.400 3.043 2.997 3.150 . 0 0 "[ . 1 . 2]" 3
80 1 46 SER N 1 49 VAL C . . 4.600 4.237 4.197 4.337 . 0 0 "[ . 1 . 2]" 3
81 1 46 SER OG 1 49 VAL H . . 2.300 2.069 1.984 2.425 0.125 18 0 "[ . 1 . 2]" 3
82 1 46 SER CB 1 49 VAL H . . 3.600 3.442 3.363 3.521 . 0 0 "[ . 1 . 2]" 3
83 1 46 SER OG 1 49 VAL N . . 3.400 2.905 2.808 3.251 . 0 0 "[ . 1 . 2]" 3
84 1 46 SER CB 1 49 VAL N . . 4.600 4.249 4.197 4.345 . 0 0 "[ . 1 . 2]" 3
85 1 25 PHE O 1 50 LYS H . . 2.300 2.184 2.063 2.324 0.024 4 0 "[ . 1 . 2]" 3
86 1 25 PHE C 1 50 LYS H . . 3.600 3.321 3.227 3.505 . 0 0 "[ . 1 . 2]" 3
87 1 25 PHE O 1 50 LYS N . . 3.400 3.127 3.017 3.280 . 0 0 "[ . 1 . 2]" 3
88 1 25 PHE C 1 50 LYS N . . 4.600 4.282 4.204 4.461 . 0 0 "[ . 1 . 2]" 3
89 1 45 SER OG 1 51 TYR H . . 2.300 2.252 2.106 2.526 0.226 13 0 "[ . 1 . 2]" 3
90 1 45 SER CB 1 51 TYR H . . 3.600 3.281 3.210 3.426 . 0 0 "[ . 1 . 2]" 3
91 1 45 SER OG 1 51 TYR N . . 3.400 3.156 3.039 3.355 . 0 0 "[ . 1 . 2]" 3
92 1 45 SER CB 1 51 TYR N . . 4.600 4.231 4.194 4.343 . 0 0 "[ . 1 . 2]" 3
93 1 23 LYS O 1 52 VAL H . . 2.300 2.314 2.256 2.384 0.084 16 0 "[ . 1 . 2]" 3
94 1 23 LYS C 1 52 VAL H . . 3.600 3.447 3.368 3.545 . 0 0 "[ . 1 . 2]" 3
95 1 23 LYS O 1 52 VAL N . . 3.400 3.176 3.111 3.291 . 0 0 "[ . 1 . 2]" 3
96 1 23 LYS C 1 52 VAL N . . 4.600 4.317 4.264 4.426 . 0 0 "[ . 1 . 2]" 3
97 1 21 CYS O 1 54 CYS H . . 2.300 2.326 2.242 2.422 0.122 16 0 "[ . 1 . 2]" 3
98 1 21 CYS C 1 54 CYS H . . 3.600 3.368 3.290 3.436 . 0 0 "[ . 1 . 2]" 3
99 1 21 CYS O 1 54 CYS N . . 3.400 3.200 3.145 3.318 . 0 0 "[ . 1 . 2]" 3
100 1 21 CYS C 1 54 CYS N . . 4.600 4.311 4.248 4.387 . 0 0 "[ . 1 . 2]" 3
101 1 2 LYS O 1 58 LYS H . . 2.300 2.222 2.089 2.370 0.070 16 0 "[ . 1 . 2]" 3
102 1 2 LYS C 1 58 LYS H . . 3.600 3.330 3.247 3.497 . 0 0 "[ . 1 . 2]" 3
103 1 2 LYS O 1 58 LYS N . . 3.400 3.191 3.073 3.355 . 0 0 "[ . 1 . 2]" 3
104 1 2 LYS C 1 58 LYS N . . 4.600 4.320 4.243 4.497 . 0 0 "[ . 1 . 2]" 3
105 1 56 THR O 1 59 CYS H . . 3.050 2.920 2.892 3.001 . 0 0 "[ . 1 . 2]" 3
106 1 56 THR C 1 59 CYS H . . 3.950 3.845 3.731 3.927 . 0 0 "[ . 1 . 2]" 3
107 1 56 THR O 1 59 CYS N . . 3.600 3.481 3.399 3.600 0.000 15 0 "[ . 1 . 2]" 3
108 1 56 THR C 1 59 CYS N . . 4.600 4.206 4.193 4.254 . 0 0 "[ . 1 . 2]" 3
109 1 4 LYS O 1 60 ASN HD22 . . 2.300 2.660 2.418 2.921 0.621 11 3 "[ * .- 1+ . 2]" 3
110 1 4 LYS C 1 60 ASN HD22 . . 3.600 3.787 3.558 4.017 0.417 2 0 "[ . 1 . 2]" 3
111 1 4 LYS O 1 60 ASN ND2 . . 3.400 3.368 3.213 3.514 0.114 11 0 "[ . 1 . 2]" 3
112 1 4 LYS C 1 60 ASN ND2 . . 4.600 4.480 4.305 4.633 0.033 2 0 "[ . 1 . 2]" 3
113 1 22 TYR O 1 60 ASN HD21 . . 2.300 2.458 2.327 2.583 0.283 20 0 "[ . 1 . 2]" 3
114 1 22 TYR C 1 60 ASN HD21 . . 3.600 3.423 3.249 3.618 0.018 7 0 "[ . 1 . 2]" 3
115 1 22 TYR O 1 60 ASN ND2 . . 3.400 3.432 3.324 3.562 0.162 17 0 "[ . 1 . 2]" 3
116 1 22 TYR C 1 60 ASN ND2 . . 4.600 4.348 4.226 4.461 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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