Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
437372 | 2k2y RC | 15730 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k2y
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 410
_Distance_constraint_stats_list.Viol_count 813
_Distance_constraint_stats_list.Viol_total 2038.317
_Distance_constraint_stats_list.Viol_max 3.331
_Distance_constraint_stats_list.Viol_rms 0.1119
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0124
_Distance_constraint_stats_list.Viol_average_violations_only 0.1254
_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 ASN 1.203 0.154 14 0 "[ . 1 . 2]"
1 2 GLU 1.558 0.172 14 0 "[ . 1 . 2]"
1 3 CYS 4.031 0.910 17 2 "[ . 1- . + 2]"
1 4 VAL 1.309 0.072 10 0 "[ . 1 . 2]"
1 5 SER 0.432 0.077 2 0 "[ . 1 . 2]"
1 6 LYS 0.658 0.062 4 0 "[ . 1 . 2]"
1 7 GLY 0.354 0.055 6 0 "[ . 1 . 2]"
1 8 PHE 1.807 0.298 17 0 "[ . 1 . 2]"
1 9 GLY 1.213 0.377 17 0 "[ . 1 . 2]"
1 10 CYS 46.700 3.331 17 20 [****************+*-*]
1 11 LEU 22.160 0.780 2 7 "[ + .- **1* *. *2]"
1 12 PRO 5.052 0.595 8 1 "[ . + 1 . 2]"
1 13 GLN 2.622 0.676 20 2 "[ . 1 . -+]"
1 14 SER 0.102 0.076 3 0 "[ . 1 . 2]"
1 15 ASP 2.074 0.262 15 0 "[ . 1 . 2]"
1 16 CYS 2.528 0.541 6 1 "[ .+ 1 . 2]"
1 17 PRO 12.946 0.780 2 6 "[ + .- *1* *. *2]"
1 18 GLN 0.950 0.237 6 0 "[ . 1 . 2]"
1 19 GLU 0.703 0.078 14 0 "[ . 1 . 2]"
1 20 ALA 0.876 0.071 8 0 "[ . 1 . 2]"
1 21 ARG 1.752 0.136 5 0 "[ . 1 . 2]"
1 22 LEU 6.956 0.377 17 0 "[ . 1 . 2]"
1 23 SER 1.240 0.116 18 0 "[ . 1 . 2]"
1 24 TYR 2.812 0.256 3 0 "[ . 1 . 2]"
1 25 GLY 0.779 0.221 8 0 "[ . 1 . 2]"
1 26 GLY 0.315 0.049 14 0 "[ . 1 . 2]"
1 27 CYS 46.072 3.331 17 20 [****************+*-*]
1 28 SER 2.978 0.274 9 0 "[ . 1 . 2]"
1 29 THR 1.711 0.126 9 0 "[ . 1 . 2]"
1 30 VAL 5.937 0.676 20 2 "[ . 1 . -+]"
1 31 CYS 3.205 0.910 17 2 "[ . 1- . + 2]"
1 32 CYS 4.051 0.541 6 1 "[ .+ 1 . 2]"
1 33 ASP 2.925 0.186 15 0 "[ . 1 . 2]"
1 34 LEU 2.818 0.175 3 0 "[ . 1 . 2]"
1 35 SER 0.454 0.117 2 0 "[ . 1 . 2]"
1 36 LYS 0.333 0.078 3 0 "[ . 1 . 2]"
1 37 LEU 0.954 0.088 5 0 "[ . 1 . 2]"
1 38 THR 1.182 0.193 9 0 "[ . 1 . 2]"
1 39 GLY 0.552 0.088 5 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASN HA 1 2 GLU H . . 2.980 2.158 2.097 2.346 . 0 0 "[ . 1 . 2]" 1
2 1 1 ASN QB 1 2 GLU H . . 4.210 3.470 2.461 3.917 . 0 0 "[ . 1 . 2]" 1
3 1 1 ASN QB 1 3 CYS H . . 3.840 3.667 2.810 3.994 0.154 14 0 "[ . 1 . 2]" 1
4 1 1 ASN QB 1 4 VAL H . . 3.500 2.667 2.413 3.125 . 0 0 "[ . 1 . 2]" 1
5 1 1 ASN QB 1 4 VAL HB . . 2.740 2.233 2.101 2.442 . 0 0 "[ . 1 . 2]" 1
6 1 1 ASN QB 1 4 VAL MG2 . . 2.930 2.303 2.091 2.768 . 0 0 "[ . 1 . 2]" 1
7 1 1 ASN QB 1 5 SER H . . 3.780 3.706 2.974 3.857 0.077 2 0 "[ . 1 . 2]" 1
8 1 1 ASN HD21 1 4 VAL MG2 . . 3.470 3.402 2.820 3.542 0.072 10 0 "[ . 1 . 2]" 1
9 1 1 ASN HD22 1 4 VAL HB . . 5.360 3.714 2.932 4.964 . 0 0 "[ . 1 . 2]" 1
10 1 1 ASN HD22 1 4 VAL MG2 . . 3.650 2.498 1.996 3.459 . 0 0 "[ . 1 . 2]" 1
11 1 2 GLU H 1 2 GLU HB2 . . 2.860 2.339 2.129 2.879 0.019 12 0 "[ . 1 . 2]" 1
12 1 2 GLU H 1 2 GLU HB3 . . 3.010 2.614 2.263 2.832 . 0 0 "[ . 1 . 2]" 1
13 1 2 GLU H 1 2 GLU QG . . 4.050 3.952 3.782 4.057 0.007 12 0 "[ . 1 . 2]" 1
14 1 2 GLU H 1 3 CYS H . . 3.230 2.710 2.182 2.929 . 0 0 "[ . 1 . 2]" 1
15 1 2 GLU HA 1 2 GLU HB2 . . 2.890 2.551 2.390 2.666 . 0 0 "[ . 1 . 2]" 1
16 1 2 GLU HA 1 2 GLU QG . . 3.190 2.579 2.282 3.186 . 0 0 "[ . 1 . 2]" 1
17 1 2 GLU HB2 1 2 GLU QG . . 2.420 2.345 2.146 2.424 0.004 1 0 "[ . 1 . 2]" 1
18 1 2 GLU HB2 1 3 CYS H . . 3.710 3.780 3.616 3.882 0.172 14 0 "[ . 1 . 2]" 1
19 1 2 GLU HB3 1 3 CYS H . . 3.010 2.611 2.256 2.958 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS H 1 3 CYS QB . . 2.780 2.244 2.070 2.579 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS H 1 4 VAL H . . 3.130 2.740 2.568 2.882 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS H 1 4 VAL MG2 . . 4.180 4.100 3.860 4.212 0.032 11 0 "[ . 1 . 2]" 1
23 1 3 CYS HA 1 5 SER H . . 4.770 4.440 4.056 4.647 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS QB 1 4 VAL H . . 3.280 2.654 2.137 2.992 . 0 0 "[ . 1 . 2]" 1
25 1 3 CYS QB 1 4 VAL MG2 . . 3.190 3.044 2.656 3.258 0.068 16 0 "[ . 1 . 2]" 1
26 1 3 CYS HB2 1 31 CYS HB2 . . 4.180 3.650 2.901 5.090 0.910 17 2 "[ . 1- . + 2]" 1
27 1 4 VAL H 1 4 VAL HA . . 2.910 2.876 2.835 2.930 0.020 7 0 "[ . 1 . 2]" 1
28 1 4 VAL H 1 4 VAL HB . . 2.800 2.491 2.404 2.611 . 0 0 "[ . 1 . 2]" 1
29 1 4 VAL H 1 4 VAL MG1 . . 3.880 3.773 3.754 3.793 . 0 0 "[ . 1 . 2]" 1
30 1 4 VAL H 1 4 VAL MG2 . . 2.710 2.127 1.991 2.329 . 0 0 "[ . 1 . 2]" 1
31 1 4 VAL H 1 5 SER H . . 2.840 2.612 2.394 2.739 . 0 0 "[ . 1 . 2]" 1
32 1 4 VAL HA 1 4 VAL MG1 . . 2.640 2.410 2.332 2.480 . 0 0 "[ . 1 . 2]" 1
33 1 4 VAL HA 1 4 VAL MG2 . . 2.640 2.447 2.369 2.518 . 0 0 "[ . 1 . 2]" 1
34 1 4 VAL HA 1 6 LYS H . . 4.560 4.275 3.852 4.541 . 0 0 "[ . 1 . 2]" 1
35 1 4 VAL HA 1 7 GLY H . . 4.160 3.353 2.907 3.922 . 0 0 "[ . 1 . 2]" 1
36 1 4 VAL HB 1 5 SER H . . 3.420 2.811 2.528 3.206 . 0 0 "[ . 1 . 2]" 1
37 1 4 VAL MG1 1 5 SER H . . 4.000 3.671 3.459 4.007 0.007 4 0 "[ . 1 . 2]" 1
38 1 4 VAL MG1 1 7 GLY H . . 4.300 4.266 3.957 4.355 0.055 6 0 "[ . 1 . 2]" 1
39 1 4 VAL MG2 1 5 SER H . . 4.020 3.951 3.823 4.041 0.021 4 0 "[ . 1 . 2]" 1
40 1 5 SER H 1 5 SER QB . . 2.740 2.264 2.174 2.497 . 0 0 "[ . 1 . 2]" 1
41 1 5 SER H 1 6 LYS H . . 2.970 2.716 2.604 2.869 . 0 0 "[ . 1 . 2]" 1
42 1 5 SER HA 1 7 GLY H . . 4.880 3.759 3.307 3.986 . 0 0 "[ . 1 . 2]" 1
43 1 5 SER QB 1 6 LYS H . . 3.500 2.771 2.420 3.541 0.041 3 0 "[ . 1 . 2]" 1
44 1 6 LYS H 1 6 LYS HB2 . . 2.680 2.269 2.130 2.443 . 0 0 "[ . 1 . 2]" 1
45 1 6 LYS H 1 6 LYS HB3 . . 3.740 3.532 3.447 3.599 . 0 0 "[ . 1 . 2]" 1
46 1 6 LYS H 1 6 LYS HG2 . . 3.730 2.874 2.341 3.792 0.062 4 0 "[ . 1 . 2]" 1
47 1 6 LYS H 1 6 LYS QG . . 3.040 2.641 2.310 3.100 0.060 4 0 "[ . 1 . 2]" 1
48 1 6 LYS H 1 6 LYS HG3 . . 3.730 3.494 2.663 3.774 0.044 12 0 "[ . 1 . 2]" 1
49 1 6 LYS H 1 7 GLY H . . 3.270 2.635 2.484 2.777 . 0 0 "[ . 1 . 2]" 1
50 1 6 LYS HA 1 6 LYS HB3 . . 2.810 2.577 2.489 2.701 . 0 0 "[ . 1 . 2]" 1
51 1 6 LYS HA 1 6 LYS QG . . 2.810 2.630 2.223 2.848 0.038 16 0 "[ . 1 . 2]" 1
52 1 6 LYS HB2 1 7 GLY H . . 3.740 3.454 3.075 3.612 . 0 0 "[ . 1 . 2]" 1
53 1 6 LYS HB2 1 8 PHE QD . . 2.920 2.380 2.182 2.615 . 0 0 "[ . 1 . 2]" 1
54 1 6 LYS HB2 1 8 PHE QE . . 3.950 3.384 2.897 3.911 . 0 0 "[ . 1 . 2]" 1
55 1 6 LYS HB3 1 8 PHE H . . 3.930 3.765 3.389 3.972 0.042 16 0 "[ . 1 . 2]" 1
56 1 6 LYS HB3 1 8 PHE QD . . 3.020 2.873 2.554 3.056 0.036 7 0 "[ . 1 . 2]" 1
57 1 6 LYS HB3 1 8 PHE QE . . 2.940 2.616 2.395 2.952 0.012 4 0 "[ . 1 . 2]" 1
58 1 6 LYS HB3 1 24 TYR QE . . 5.500 4.703 3.313 5.282 . 0 0 "[ . 1 . 2]" 1
59 1 6 LYS QG 1 8 PHE QD . . 4.150 3.681 3.266 4.166 0.016 17 0 "[ . 1 . 2]" 1
60 1 6 LYS QG 1 8 PHE QE . . 4.740 3.462 2.438 4.659 . 0 0 "[ . 1 . 2]" 1
61 1 6 LYS QG 1 24 TYR QD . . 5.340 4.809 3.415 5.402 0.062 5 0 "[ . 1 . 2]" 1
62 1 6 LYS QG 1 24 TYR QE . . 5.210 3.773 3.190 4.504 . 0 0 "[ . 1 . 2]" 1
63 1 7 GLY H 1 7 GLY QA . . 2.460 2.233 2.177 2.306 . 0 0 "[ . 1 . 2]" 1
64 1 7 GLY H 1 8 PHE H . . 3.170 2.592 2.304 2.764 . 0 0 "[ . 1 . 2]" 1
65 1 8 PHE H 1 8 PHE HB2 . . 2.870 2.444 2.351 2.512 . 0 0 "[ . 1 . 2]" 1
66 1 8 PHE H 1 8 PHE HB3 . . 3.770 3.586 3.551 3.648 . 0 0 "[ . 1 . 2]" 1
67 1 8 PHE H 1 8 PHE QD . . 3.240 2.892 2.382 3.221 . 0 0 "[ . 1 . 2]" 1
68 1 8 PHE H 1 22 LEU QD . . 5.150 4.774 4.461 5.448 0.298 17 0 "[ . 1 . 2]" 1
69 1 8 PHE HA 1 8 PHE QD . . 3.020 2.456 2.188 2.932 . 0 0 "[ . 1 . 2]" 1
70 1 8 PHE HA 1 8 PHE QE . . 4.770 4.553 4.446 4.730 . 0 0 "[ . 1 . 2]" 1
71 1 8 PHE HA 1 9 GLY H . . 3.390 2.516 2.349 3.429 0.039 16 0 "[ . 1 . 2]" 1
72 1 8 PHE HB2 1 9 GLY H . . 3.640 3.355 1.793 3.657 0.017 7 0 "[ . 1 . 2]" 1
73 1 8 PHE HB3 1 9 GLY H . . 2.890 2.268 1.998 2.429 . 0 0 "[ . 1 . 2]" 1
74 1 8 PHE HB3 1 22 LEU QD . . 3.820 2.921 2.496 3.591 . 0 0 "[ . 1 . 2]" 1
75 1 8 PHE HB3 1 34 LEU H . . 4.510 3.880 2.335 4.529 0.019 12 0 "[ . 1 . 2]" 1
76 1 8 PHE QD 1 9 GLY H . . 3.700 3.650 3.314 3.814 0.114 16 0 "[ . 1 . 2]" 1
77 1 8 PHE QD 1 22 LEU QD . . 3.150 2.696 2.436 3.146 . 0 0 "[ . 1 . 2]" 1
78 1 8 PHE QD 1 33 ASP H . . 5.140 4.955 4.674 5.185 0.045 1 0 "[ . 1 . 2]" 1
79 1 8 PHE QD 1 33 ASP HA . . 2.600 2.330 2.131 2.613 0.013 16 0 "[ . 1 . 2]" 1
80 1 8 PHE QD 1 33 ASP HB2 . . 3.590 2.938 2.352 3.627 0.037 2 0 "[ . 1 . 2]" 1
81 1 8 PHE QD 1 34 LEU H . . 3.170 2.605 1.945 3.237 0.067 12 0 "[ . 1 . 2]" 1
82 1 8 PHE QD 1 35 SER H . . 4.490 3.356 2.109 4.462 . 0 0 "[ . 1 . 2]" 1
83 1 8 PHE QE 1 22 LEU MD1 . . 4.390 3.039 2.743 3.326 . 0 0 "[ . 1 . 2]" 1
84 1 8 PHE QE 1 22 LEU QD . . 3.310 2.739 2.487 2.952 . 0 0 "[ . 1 . 2]" 1
85 1 8 PHE QE 1 22 LEU MD2 . . 4.390 3.231 2.659 4.124 . 0 0 "[ . 1 . 2]" 1
86 1 8 PHE QE 1 22 LEU HG . . 5.160 5.080 4.675 5.249 0.089 8 0 "[ . 1 . 2]" 1
87 1 8 PHE QE 1 24 TYR QE . . 3.560 3.047 2.317 3.593 0.033 10 0 "[ . 1 . 2]" 1
88 1 8 PHE QE 1 33 ASP HA . . 4.080 3.849 3.067 4.151 0.071 16 0 "[ . 1 . 2]" 1
89 1 8 PHE QE 1 33 ASP HB2 . . 5.180 2.813 2.466 3.364 . 0 0 "[ . 1 . 2]" 1
90 1 9 GLY H 1 22 LEU QD . . 4.870 4.491 4.009 5.247 0.377 17 0 "[ . 1 . 2]" 1
91 1 9 GLY H 1 34 LEU MD1 . . 4.300 3.485 2.474 4.307 0.007 9 0 "[ . 1 . 2]" 1
92 1 9 GLY H 1 34 LEU MD2 . . 4.300 3.445 1.948 4.362 0.062 8 0 "[ . 1 . 2]" 1
93 1 9 GLY H 1 34 LEU HG . . 3.390 2.618 1.955 3.477 0.087 17 0 "[ . 1 . 2]" 1
94 1 9 GLY QA 1 10 CYS H . . 2.840 2.286 2.122 2.874 0.034 12 0 "[ . 1 . 2]" 1
95 1 9 GLY QA 1 34 LEU QD . . 3.370 2.174 1.984 2.463 . 0 0 "[ . 1 . 2]" 1
96 1 9 GLY HA2 1 10 CYS H . . 3.550 2.637 2.151 3.551 0.001 7 0 "[ . 1 . 2]" 1
97 1 9 GLY HA3 1 10 CYS H . . 3.550 2.596 2.277 3.230 . 0 0 "[ . 1 . 2]" 1
98 1 10 CYS H 1 10 CYS HB2 . . 3.950 2.907 2.467 3.453 . 0 0 "[ . 1 . 2]" 1
99 1 10 CYS H 1 10 CYS QB . . 3.180 2.676 2.414 2.855 . 0 0 "[ . 1 . 2]" 1
100 1 10 CYS H 1 10 CYS HB3 . . 3.950 3.393 2.679 3.882 . 0 0 "[ . 1 . 2]" 1
101 1 10 CYS H 1 11 LEU MD1 . . 5.500 4.140 2.765 5.518 0.018 2 0 "[ . 1 . 2]" 1
102 1 10 CYS H 1 11 LEU QD . . 4.460 3.581 2.614 4.658 0.198 18 0 "[ . 1 . 2]" 1
103 1 10 CYS H 1 11 LEU MD2 . . 5.500 4.848 2.648 5.554 0.054 7 0 "[ . 1 . 2]" 1
104 1 10 CYS HA 1 11 LEU H . . 2.830 2.430 2.171 2.825 . 0 0 "[ . 1 . 2]" 1
105 1 10 CYS HA 1 27 CYS HA . . 4.080 6.073 5.290 7.411 3.331 17 20 [*****-**********+***] 1
106 1 10 CYS HB2 1 27 CYS QB . . 3.980 4.261 3.730 4.677 0.697 12 5 "[ *. * 1 + . -*]" 1
107 1 11 LEU H 1 11 LEU HB2 . . 2.980 2.230 2.134 2.431 . 0 0 "[ . 1 . 2]" 1
108 1 11 LEU H 1 11 LEU HB3 . . 4.160 3.503 3.454 3.565 . 0 0 "[ . 1 . 2]" 1
109 1 11 LEU H 1 11 LEU MD1 . . 4.580 3.056 2.030 3.839 . 0 0 "[ . 1 . 2]" 1
110 1 11 LEU H 1 11 LEU QD . . 3.880 2.656 2.022 3.299 . 0 0 "[ . 1 . 2]" 1
111 1 11 LEU H 1 11 LEU MD2 . . 4.580 3.501 2.128 4.230 . 0 0 "[ . 1 . 2]" 1
112 1 11 LEU H 1 11 LEU HG . . 4.970 3.513 2.452 4.716 . 0 0 "[ . 1 . 2]" 1
113 1 11 LEU H 1 32 CYS QB . . 4.160 3.016 2.180 4.015 . 0 0 "[ . 1 . 2]" 1
114 1 11 LEU HA 1 11 LEU HB3 . . 2.930 2.662 2.604 2.737 . 0 0 "[ . 1 . 2]" 1
115 1 11 LEU HA 1 11 LEU QD . . 2.690 2.259 2.038 2.734 0.044 8 0 "[ . 1 . 2]" 1
116 1 11 LEU HA 1 11 LEU HG . . 3.800 2.864 2.399 3.718 . 0 0 "[ . 1 . 2]" 1
117 1 11 LEU HA 1 12 PRO HD2 . . 2.780 2.525 2.309 2.708 . 0 0 "[ . 1 . 2]" 1
118 1 11 LEU HA 1 12 PRO HD3 . . 2.430 2.395 2.274 2.455 0.025 18 0 "[ . 1 . 2]" 1
119 1 11 LEU HB2 1 11 LEU QD . . 3.050 2.234 2.166 2.322 . 0 0 "[ . 1 . 2]" 1
120 1 11 LEU HB2 1 12 PRO HD2 . . 3.780 3.786 3.740 3.840 0.060 9 0 "[ . 1 . 2]" 1
121 1 11 LEU HB2 1 12 PRO HD3 . . 4.800 4.796 4.673 4.855 0.055 7 0 "[ . 1 . 2]" 1
122 1 11 LEU HB2 1 16 CYS H . . 5.500 4.416 3.449 5.270 . 0 0 "[ . 1 . 2]" 1
123 1 11 LEU HB2 1 16 CYS QB . . 3.160 2.240 2.094 2.508 . 0 0 "[ . 1 . 2]" 1
124 1 11 LEU HB2 1 32 CYS QB . . 2.940 2.393 1.950 2.945 0.005 14 0 "[ . 1 . 2]" 1
125 1 11 LEU HB3 1 11 LEU MD1 . . 3.610 2.869 2.490 3.282 . 0 0 "[ . 1 . 2]" 1
126 1 11 LEU HB3 1 11 LEU QD . . 3.010 2.312 2.214 2.559 . 0 0 "[ . 1 . 2]" 1
127 1 11 LEU HB3 1 11 LEU MD2 . . 3.610 2.581 2.266 3.242 . 0 0 "[ . 1 . 2]" 1
128 1 11 LEU HB3 1 12 PRO HD2 . . 2.980 2.226 2.123 2.341 . 0 0 "[ . 1 . 2]" 1
129 1 11 LEU HB3 1 12 PRO HD3 . . 3.790 3.614 3.446 3.754 . 0 0 "[ . 1 . 2]" 1
130 1 11 LEU HB3 1 15 ASP QB . . 3.230 2.662 2.022 3.274 0.044 16 0 "[ . 1 . 2]" 1
131 1 11 LEU HB3 1 16 CYS QB . . 3.290 2.589 2.145 2.980 . 0 0 "[ . 1 . 2]" 1
132 1 11 LEU QD 1 12 PRO HD2 . . 3.380 2.723 2.102 3.483 0.103 9 0 "[ . 1 . 2]" 1
133 1 11 LEU QD 1 12 PRO HD3 . . 3.730 3.414 2.697 4.325 0.595 8 1 "[ . + 1 . 2]" 1
134 1 11 LEU QD 1 16 CYS QB . . 3.650 3.200 2.473 3.807 0.157 4 0 "[ . 1 . 2]" 1
135 1 11 LEU QD 1 17 PRO HD2 . . 3.840 4.200 3.738 4.620 0.780 2 5 "[ + .- 1* *. *2]" 1
136 1 11 LEU QD 1 17 PRO HD3 . . 4.440 4.624 3.746 5.193 0.753 9 2 "[ - . +1 . 2]" 1
137 1 11 LEU QD 1 32 CYS QB . . 2.980 2.264 1.840 2.891 . 0 0 "[ . 1 . 2]" 1
138 1 11 LEU MD1 1 12 PRO HD2 . . 4.330 3.625 2.107 4.324 . 0 0 "[ . 1 . 2]" 1
139 1 11 LEU MD2 1 12 PRO HD2 . . 4.330 3.297 2.180 4.354 0.024 3 0 "[ . 1 . 2]" 1
140 1 11 LEU HG 1 12 PRO HD2 . . 4.000 3.435 2.372 4.089 0.089 15 0 "[ . 1 . 2]" 1
141 1 11 LEU HG 1 12 PRO HD3 . . 4.830 4.405 3.540 4.922 0.092 4 0 "[ . 1 . 2]" 1
142 1 11 LEU HG 1 15 ASP QB . . 3.710 3.772 3.097 3.972 0.262 15 0 "[ . 1 . 2]" 1
143 1 11 LEU HG 1 32 CYS QB . . 3.930 3.915 3.023 4.118 0.188 17 0 "[ . 1 . 2]" 1
144 1 12 PRO HA 1 13 GLN H . . 2.910 2.418 2.303 2.517 . 0 0 "[ . 1 . 2]" 1
145 1 12 PRO QB 1 13 GLN H . . 3.270 2.540 2.413 2.801 . 0 0 "[ . 1 . 2]" 1
146 1 12 PRO QB 1 14 SER H . . 3.710 2.560 2.316 2.776 . 0 0 "[ . 1 . 2]" 1
147 1 12 PRO QB 1 15 ASP H . . 5.160 3.813 3.528 4.265 . 0 0 "[ . 1 . 2]" 1
148 1 12 PRO HD2 1 15 ASP QB . . 3.250 2.269 2.123 2.507 . 0 0 "[ . 1 . 2]" 1
149 1 12 PRO HD3 1 15 ASP QB . . 4.420 3.796 3.503 3.960 . 0 0 "[ . 1 . 2]" 1
150 1 13 GLN H 1 13 GLN HB2 . . 3.800 2.578 2.296 3.579 . 0 0 "[ . 1 . 2]" 1
151 1 13 GLN H 1 13 GLN QB . . 3.110 2.380 2.267 2.537 . 0 0 "[ . 1 . 2]" 1
152 1 13 GLN H 1 13 GLN HB3 . . 3.800 3.393 2.452 3.590 . 0 0 "[ . 1 . 2]" 1
153 1 13 GLN H 1 13 GLN QG . . 3.380 2.325 1.969 3.175 . 0 0 "[ . 1 . 2]" 1
154 1 13 GLN H 1 14 SER H . . 3.310 2.814 2.713 2.938 . 0 0 "[ . 1 . 2]" 1
155 1 13 GLN H 1 30 VAL MG1 . . 5.180 4.550 2.483 5.191 0.011 16 0 "[ . 1 . 2]" 1
156 1 13 GLN H 1 30 VAL QG . . 4.240 3.417 2.444 4.094 . 0 0 "[ . 1 . 2]" 1
157 1 13 GLN H 1 30 VAL MG2 . . 5.180 3.738 3.087 4.908 . 0 0 "[ . 1 . 2]" 1
158 1 13 GLN HA 1 13 GLN QG . . 3.240 2.612 2.295 3.346 0.106 12 0 "[ . 1 . 2]" 1
159 1 13 GLN HA 1 15 ASP H . . 4.560 4.029 3.688 4.584 0.024 1 0 "[ . 1 . 2]" 1
160 1 13 GLN HA 1 30 VAL MG1 . . 3.530 3.232 2.133 3.568 0.038 11 0 "[ . 1 . 2]" 1
161 1 13 GLN HA 1 30 VAL QG . . 2.880 2.511 2.020 3.008 0.128 17 0 "[ . 1 . 2]" 1
162 1 13 GLN HA 1 30 VAL MG2 . . 3.530 2.752 2.099 3.585 0.055 12 0 "[ . 1 . 2]" 1
163 1 13 GLN QG 1 14 SER H . . 4.730 4.236 2.653 4.806 0.076 3 0 "[ . 1 . 2]" 1
164 1 13 GLN QG 1 30 VAL QG . . 3.150 2.613 1.988 3.826 0.676 20 2 "[ . 1 . -+]" 1
165 1 14 SER H 1 14 SER QB . . 3.010 2.558 2.192 2.953 . 0 0 "[ . 1 . 2]" 1
166 1 14 SER H 1 15 ASP H . . 3.150 2.392 2.083 2.757 . 0 0 "[ . 1 . 2]" 1
167 1 14 SER H 1 16 CYS H . . 4.370 3.942 3.550 4.368 . 0 0 "[ . 1 . 2]" 1
168 1 14 SER HA 1 14 SER QB . . 2.600 2.283 2.153 2.409 . 0 0 "[ . 1 . 2]" 1
169 1 14 SER HA 1 16 CYS H . . 5.500 4.551 4.071 5.168 . 0 0 "[ . 1 . 2]" 1
170 1 14 SER QB 1 15 ASP H . . 4.210 3.541 2.383 3.925 . 0 0 "[ . 1 . 2]" 1
171 1 15 ASP H 1 15 ASP QB . . 2.800 2.534 2.365 2.738 . 0 0 "[ . 1 . 2]" 1
172 1 15 ASP H 1 16 CYS H . . 2.810 2.079 1.886 2.582 . 0 0 "[ . 1 . 2]" 1
173 1 15 ASP H 1 16 CYS QB . . 4.780 3.744 3.525 4.164 . 0 0 "[ . 1 . 2]" 1
174 1 15 ASP QB 1 16 CYS H . . 3.980 3.222 2.534 3.781 . 0 0 "[ . 1 . 2]" 1
175 1 15 ASP HB2 1 16 CYS H . . 4.610 3.757 2.866 4.442 . 0 0 "[ . 1 . 2]" 1
176 1 15 ASP HB3 1 16 CYS H . . 4.610 3.731 2.570 4.532 . 0 0 "[ . 1 . 2]" 1
177 1 16 CYS H 1 16 CYS HB2 . . 3.730 2.810 2.367 3.208 . 0 0 "[ . 1 . 2]" 1
178 1 16 CYS H 1 16 CYS QB . . 3.010 2.332 2.087 2.594 . 0 0 "[ . 1 . 2]" 1
179 1 16 CYS H 1 16 CYS HB3 . . 3.730 2.499 2.231 2.739 . 0 0 "[ . 1 . 2]" 1
180 1 16 CYS H 1 17 PRO HD2 . . 4.910 4.565 4.102 4.937 0.027 3 0 "[ . 1 . 2]" 1
181 1 16 CYS H 1 17 PRO HD3 . . 4.540 4.071 3.271 4.626 0.086 10 0 "[ . 1 . 2]" 1
182 1 16 CYS HA 1 17 PRO HD2 . . 2.930 2.160 2.086 2.264 . 0 0 "[ . 1 . 2]" 1
183 1 16 CYS HA 1 17 PRO HD3 . . 2.970 2.755 2.497 2.990 0.020 11 0 "[ . 1 . 2]" 1
184 1 16 CYS HA 1 20 ALA MB . . 4.370 3.445 2.892 4.379 0.009 6 0 "[ . 1 . 2]" 1
185 1 16 CYS QB 1 17 PRO HD2 . . 5.290 4.115 3.914 4.226 . 0 0 "[ . 1 . 2]" 1
186 1 16 CYS QB 1 30 VAL QG . . 3.880 2.439 2.049 3.533 . 0 0 "[ . 1 . 2]" 1
187 1 16 CYS HB2 1 32 CYS HB2 . . 4.060 2.963 2.515 3.406 . 0 0 "[ . 1 . 2]" 1
188 1 16 CYS HB2 1 32 CYS HB3 . . 4.170 4.120 3.539 4.711 0.541 6 1 "[ .+ 1 . 2]" 1
189 1 17 PRO HA 1 18 GLN H . . 2.750 2.393 2.245 2.493 . 0 0 "[ . 1 . 2]" 1
190 1 17 PRO QB 1 18 GLN H . . 3.220 2.617 2.371 3.056 . 0 0 "[ . 1 . 2]" 1
191 1 17 PRO HD2 1 20 ALA MB . . 2.920 2.259 2.098 2.742 . 0 0 "[ . 1 . 2]" 1
192 1 17 PRO HD3 1 20 ALA MB . . 4.110 3.727 3.492 4.098 . 0 0 "[ . 1 . 2]" 1
193 1 17 PRO QG 1 19 GLU H . . 4.080 3.102 2.559 3.839 . 0 0 "[ . 1 . 2]" 1
194 1 17 PRO QG 1 20 ALA H . . 3.160 2.317 1.865 2.661 . 0 0 "[ . 1 . 2]" 1
195 1 17 PRO QG 1 20 ALA MB . . 2.670 2.302 2.040 2.516 . 0 0 "[ . 1 . 2]" 1
196 1 17 PRO HG2 1 20 ALA MB . . 3.520 2.345 2.066 2.576 . 0 0 "[ . 1 . 2]" 1
197 1 17 PRO HG3 1 20 ALA MB . . 3.520 3.375 2.950 3.563 0.043 8 0 "[ . 1 . 2]" 1
198 1 18 GLN H 1 18 GLN HA . . 2.920 2.824 2.739 2.869 . 0 0 "[ . 1 . 2]" 1
199 1 18 GLN H 1 18 GLN QB . . 2.770 2.422 2.316 2.589 . 0 0 "[ . 1 . 2]" 1
200 1 18 GLN H 1 18 GLN QG . . 2.680 2.340 2.012 2.758 0.078 9 0 "[ . 1 . 2]" 1
201 1 18 GLN H 1 19 GLU H . . 3.450 2.781 2.687 2.935 . 0 0 "[ . 1 . 2]" 1
202 1 18 GLN H 1 19 GLU QG . . 4.400 4.142 3.861 4.399 . 0 0 "[ . 1 . 2]" 1
203 1 18 GLN H 1 21 ARG QD . . 5.340 4.960 4.574 5.357 0.017 7 0 "[ . 1 . 2]" 1
204 1 18 GLN H 1 21 ARG HE . . 5.130 4.847 4.437 5.250 0.120 10 0 "[ . 1 . 2]" 1
205 1 18 GLN HA 1 18 GLN QB . . 2.620 2.370 2.126 2.428 . 0 0 "[ . 1 . 2]" 1
206 1 18 GLN HA 1 18 GLN QG . . 3.050 2.500 2.306 3.287 0.237 6 0 "[ . 1 . 2]" 1
207 1 18 GLN HA 1 20 ALA H . . 4.540 4.243 3.835 4.500 . 0 0 "[ . 1 . 2]" 1
208 1 18 GLN HA 1 21 ARG H . . 4.150 3.605 3.106 3.941 . 0 0 "[ . 1 . 2]" 1
209 1 18 GLN HA 1 21 ARG QD . . 2.770 2.564 2.172 2.832 0.062 6 0 "[ . 1 . 2]" 1
210 1 18 GLN HA 1 21 ARG HE . . 3.430 2.498 1.921 3.248 . 0 0 "[ . 1 . 2]" 1
211 1 18 GLN HA 1 21 ARG QG . . 3.670 2.482 2.157 3.352 . 0 0 "[ . 1 . 2]" 1
212 1 18 GLN QB 1 19 GLU H . . 3.610 3.149 2.805 3.649 0.039 6 0 "[ . 1 . 2]" 1
213 1 19 GLU H 1 19 GLU HB2 . . 2.660 2.414 2.315 2.511 . 0 0 "[ . 1 . 2]" 1
214 1 19 GLU H 1 19 GLU QG . . 3.040 2.387 2.193 2.689 . 0 0 "[ . 1 . 2]" 1
215 1 19 GLU H 1 20 ALA H . . 2.920 2.473 2.173 2.707 . 0 0 "[ . 1 . 2]" 1
216 1 19 GLU H 1 21 ARG H . . 5.330 3.986 3.744 4.247 . 0 0 "[ . 1 . 2]" 1
217 1 19 GLU HA 1 19 GLU QG . . 3.440 2.597 2.345 3.145 . 0 0 "[ . 1 . 2]" 1
218 1 19 GLU HA 1 21 ARG H . . 4.390 4.275 3.995 4.468 0.078 14 0 "[ . 1 . 2]" 1
219 1 19 GLU HB2 1 19 GLU QG . . 2.420 2.323 2.176 2.413 . 0 0 "[ . 1 . 2]" 1
220 1 19 GLU HB2 1 20 ALA H . . 2.870 2.846 2.560 2.941 0.071 8 0 "[ . 1 . 2]" 1
221 1 20 ALA H 1 20 ALA MB . . 2.900 2.268 2.192 2.409 . 0 0 "[ . 1 . 2]" 1
222 1 20 ALA H 1 21 ARG H . . 2.680 2.467 2.243 2.704 0.024 15 0 "[ . 1 . 2]" 1
223 1 20 ALA HA 1 33 ASP H . . 4.680 4.291 3.668 4.731 0.051 20 0 "[ . 1 . 2]" 1
224 1 20 ALA MB 1 21 ARG H . . 3.410 3.191 2.933 3.402 . 0 0 "[ . 1 . 2]" 1
225 1 20 ALA MB 1 32 CYS HA . . 4.320 3.801 2.994 4.330 0.010 10 0 "[ . 1 . 2]" 1
226 1 20 ALA MB 1 33 ASP H . . 3.620 3.290 2.273 3.652 0.032 11 0 "[ . 1 . 2]" 1
227 1 21 ARG H 1 21 ARG QB . . 2.490 2.449 2.255 2.560 0.070 7 0 "[ . 1 . 2]" 1
228 1 21 ARG H 1 21 ARG QD . . 5.020 3.976 3.584 4.296 . 0 0 "[ . 1 . 2]" 1
229 1 21 ARG H 1 21 ARG QG . . 2.800 2.203 1.946 2.640 . 0 0 "[ . 1 . 2]" 1
230 1 21 ARG H 1 22 LEU H . . 4.820 4.633 4.440 4.776 . 0 0 "[ . 1 . 2]" 1
231 1 21 ARG HA 1 21 ARG HG2 . . 3.930 3.198 2.393 3.828 . 0 0 "[ . 1 . 2]" 1
232 1 21 ARG HA 1 21 ARG HG3 . . 3.930 3.473 2.920 3.828 . 0 0 "[ . 1 . 2]" 1
233 1 21 ARG HA 1 22 LEU H . . 2.820 2.264 2.128 2.434 . 0 0 "[ . 1 . 2]" 1
234 1 21 ARG HA 1 33 ASP H . . 5.200 4.021 3.538 4.854 . 0 0 "[ . 1 . 2]" 1
235 1 21 ARG QB 1 21 ARG HD2 . . 3.470 2.606 2.322 3.364 . 0 0 "[ . 1 . 2]" 1
236 1 21 ARG QB 1 21 ARG QD . . 2.780 2.264 2.082 2.669 . 0 0 "[ . 1 . 2]" 1
237 1 21 ARG QB 1 21 ARG HD3 . . 3.470 2.667 2.267 3.367 . 0 0 "[ . 1 . 2]" 1
238 1 21 ARG QB 1 21 ARG HE . . 3.840 3.149 1.986 3.976 0.136 5 0 "[ . 1 . 2]" 1
239 1 21 ARG QB 1 22 LEU H . . 3.810 2.925 2.301 3.631 . 0 0 "[ . 1 . 2]" 1
240 1 21 ARG HE 1 21 ARG HG2 . . 3.700 2.968 2.258 3.764 0.064 3 0 "[ . 1 . 2]" 1
241 1 21 ARG HE 1 21 ARG QG . . 2.880 2.526 2.156 2.921 0.041 10 0 "[ . 1 . 2]" 1
242 1 21 ARG HE 1 21 ARG HG3 . . 3.700 2.986 2.277 3.697 . 0 0 "[ . 1 . 2]" 1
243 1 21 ARG QG 1 22 LEU H . . 4.320 3.928 3.372 4.283 . 0 0 "[ . 1 . 2]" 1
244 1 22 LEU H 1 22 LEU QB . . 2.770 2.254 2.097 2.642 . 0 0 "[ . 1 . 2]" 1
245 1 22 LEU H 1 22 LEU MD1 . . 4.160 3.485 3.154 3.980 . 0 0 "[ . 1 . 2]" 1
246 1 22 LEU H 1 22 LEU MD2 . . 4.160 3.986 3.446 4.182 0.022 15 0 "[ . 1 . 2]" 1
247 1 22 LEU H 1 22 LEU HG . . 3.240 2.835 2.407 3.072 . 0 0 "[ . 1 . 2]" 1
248 1 22 LEU H 1 24 TYR QD . . 5.500 5.515 5.182 5.617 0.117 17 0 "[ . 1 . 2]" 1
249 1 22 LEU H 1 31 CYS QB . . 3.890 3.909 3.717 3.976 0.086 10 0 "[ . 1 . 2]" 1
250 1 22 LEU HA 1 22 LEU MD1 . . 4.040 3.834 3.764 3.920 . 0 0 "[ . 1 . 2]" 1
251 1 22 LEU HA 1 22 LEU QD . . 2.910 2.191 2.117 2.254 . 0 0 "[ . 1 . 2]" 1
252 1 22 LEU HA 1 22 LEU MD2 . . 4.040 2.205 2.127 2.270 . 0 0 "[ . 1 . 2]" 1
253 1 22 LEU HA 1 22 LEU HG . . 3.260 2.747 2.392 3.176 . 0 0 "[ . 1 . 2]" 1
254 1 22 LEU HA 1 23 SER H . . 2.800 2.431 2.264 2.546 . 0 0 "[ . 1 . 2]" 1
255 1 22 LEU QB 1 22 LEU MD1 . . 2.730 2.106 2.062 2.151 . 0 0 "[ . 1 . 2]" 1
256 1 22 LEU QB 1 22 LEU MD2 . . 2.730 2.260 2.207 2.380 . 0 0 "[ . 1 . 2]" 1
257 1 22 LEU QB 1 22 LEU HG . . 2.550 2.476 2.375 2.524 . 0 0 "[ . 1 . 2]" 1
258 1 22 LEU QB 1 23 SER H . . 2.760 2.300 2.185 2.471 . 0 0 "[ . 1 . 2]" 1
259 1 22 LEU QB 1 24 TYR H . . 2.880 2.383 2.149 2.625 . 0 0 "[ . 1 . 2]" 1
260 1 22 LEU QB 1 24 TYR QD . . 2.970 2.624 2.148 3.007 0.037 5 0 "[ . 1 . 2]" 1
261 1 22 LEU QB 1 24 TYR QE . . 3.240 3.005 2.476 3.290 0.050 9 0 "[ . 1 . 2]" 1
262 1 22 LEU QB 1 33 ASP H . . 5.500 4.869 4.430 5.514 0.014 2 0 "[ . 1 . 2]" 1
263 1 22 LEU QD 1 23 SER H . . 3.480 3.015 2.593 3.362 . 0 0 "[ . 1 . 2]" 1
264 1 22 LEU QD 1 24 TYR H . . 4.080 3.819 3.565 4.087 0.007 3 0 "[ . 1 . 2]" 1
265 1 22 LEU QD 1 24 TYR QD . . 3.280 3.068 2.217 3.536 0.256 3 0 "[ . 1 . 2]" 1
266 1 22 LEU QD 1 24 TYR QE . . 2.860 2.281 2.075 2.838 . 0 0 "[ . 1 . 2]" 1
267 1 22 LEU QD 1 33 ASP H . . 3.840 3.250 2.803 3.897 0.057 17 0 "[ . 1 . 2]" 1
268 1 22 LEU QD 1 33 ASP HA . . 3.410 2.761 2.226 3.493 0.083 12 0 "[ . 1 . 2]" 1
269 1 22 LEU QD 1 33 ASP HB2 . . 2.750 2.438 1.966 2.936 0.186 15 0 "[ . 1 . 2]" 1
270 1 22 LEU QD 1 34 LEU H . . 5.130 4.385 3.926 4.969 . 0 0 "[ . 1 . 2]" 1
271 1 22 LEU MD1 1 23 SER H . . 4.360 4.422 4.386 4.476 0.116 18 0 "[ . 1 . 2]" 1
272 1 22 LEU MD1 1 24 TYR H . . 4.730 4.276 3.868 4.536 . 0 0 "[ . 1 . 2]" 1
273 1 22 LEU MD1 1 24 TYR QD . . 4.260 3.289 2.248 3.967 . 0 0 "[ . 1 . 2]" 1
274 1 22 LEU MD1 1 24 TYR QE . . 3.550 2.476 2.129 3.577 0.027 8 0 "[ . 1 . 2]" 1
275 1 22 LEU MD1 1 33 ASP H . . 4.500 3.441 2.866 4.273 . 0 0 "[ . 1 . 2]" 1
276 1 22 LEU MD1 1 33 ASP HB2 . . 3.310 2.806 2.061 3.394 0.084 2 0 "[ . 1 . 2]" 1
277 1 22 LEU MD1 1 33 ASP HB3 . . 3.370 2.932 2.227 3.514 0.144 17 0 "[ . 1 . 2]" 1
278 1 22 LEU MD2 1 23 SER H . . 4.360 3.076 2.612 3.484 . 0 0 "[ . 1 . 2]" 1
279 1 22 LEU MD2 1 24 TYR H . . 4.730 4.320 3.919 4.746 0.016 17 0 "[ . 1 . 2]" 1
280 1 22 LEU MD2 1 24 TYR QD . . 4.260 3.863 3.337 4.270 0.010 6 0 "[ . 1 . 2]" 1
281 1 22 LEU MD2 1 24 TYR QE . . 3.550 2.862 2.280 3.319 . 0 0 "[ . 1 . 2]" 1
282 1 22 LEU MD2 1 33 ASP H . . 4.500 4.056 3.588 4.496 . 0 0 "[ . 1 . 2]" 1
283 1 22 LEU MD2 1 33 ASP HB2 . . 3.310 2.740 2.196 3.276 . 0 0 "[ . 1 . 2]" 1
284 1 22 LEU MD2 1 33 ASP HB3 . . 3.370 2.631 2.227 3.385 0.015 8 0 "[ . 1 . 2]" 1
285 1 22 LEU HG 1 23 SER H . . 5.500 4.551 4.189 4.917 . 0 0 "[ . 1 . 2]" 1
286 1 22 LEU HG 1 24 TYR QD . . 5.500 5.310 4.471 5.560 0.060 15 0 "[ . 1 . 2]" 1
287 1 22 LEU HG 1 33 ASP H . . 3.690 3.051 2.706 3.705 0.015 20 0 "[ . 1 . 2]" 1
288 1 22 LEU HG 1 33 ASP HB2 . . 3.960 3.586 2.588 4.058 0.098 7 0 "[ . 1 . 2]" 1
289 1 23 SER H 1 23 SER HB2 . . 2.990 2.481 2.381 2.638 . 0 0 "[ . 1 . 2]" 1
290 1 23 SER H 1 23 SER HB3 . . 2.990 2.538 2.413 2.612 . 0 0 "[ . 1 . 2]" 1
291 1 23 SER H 1 24 TYR H . . 3.330 2.624 2.449 2.860 . 0 0 "[ . 1 . 2]" 1
292 1 23 SER H 1 24 TYR QD . . 5.270 3.671 2.649 4.468 . 0 0 "[ . 1 . 2]" 1
293 1 24 TYR H 1 24 TYR HB2 . . 3.910 3.565 2.476 3.924 0.014 12 0 "[ . 1 . 2]" 1
294 1 24 TYR H 1 24 TYR QB . . 3.420 2.994 2.432 3.228 . 0 0 "[ . 1 . 2]" 1
295 1 24 TYR H 1 24 TYR HB3 . . 3.910 3.374 3.098 3.669 . 0 0 "[ . 1 . 2]" 1
296 1 24 TYR H 1 24 TYR QD . . 3.140 2.654 2.096 3.149 0.009 1 0 "[ . 1 . 2]" 1
297 1 24 TYR H 1 25 GLY H . . 5.120 4.314 2.222 4.601 . 0 0 "[ . 1 . 2]" 1
298 1 24 TYR HA 1 24 TYR QD . . 3.970 3.534 2.278 3.786 . 0 0 "[ . 1 . 2]" 1
299 1 24 TYR HA 1 25 GLY H . . 2.820 2.482 2.352 3.041 0.221 8 0 "[ . 1 . 2]" 1
300 1 24 TYR QB 1 25 GLY H . . 3.280 2.399 2.118 3.346 0.066 8 0 "[ . 1 . 2]" 1
301 1 24 TYR QD 1 25 GLY H . . 3.920 3.599 2.832 4.006 0.086 8 0 "[ . 1 . 2]" 1
302 1 25 GLY QA 1 26 GLY H . . 2.800 2.370 2.188 2.827 0.027 1 0 "[ . 1 . 2]" 1
303 1 25 GLY QA 1 27 CYS H . . 3.830 3.205 2.981 3.446 . 0 0 "[ . 1 . 2]" 1
304 1 25 GLY HA2 1 26 GLY H . . 3.550 2.544 2.292 3.426 . 0 0 "[ . 1 . 2]" 1
305 1 25 GLY HA2 1 27 CYS H . . 4.590 3.527 3.123 4.475 . 0 0 "[ . 1 . 2]" 1
306 1 25 GLY HA3 1 26 GLY H . . 3.550 3.232 2.214 3.599 0.049 14 0 "[ . 1 . 2]" 1
307 1 25 GLY HA3 1 27 CYS H . . 4.590 3.936 3.316 4.387 . 0 0 "[ . 1 . 2]" 1
308 1 26 GLY H 1 27 CYS H . . 3.080 2.559 1.822 3.106 0.026 2 0 "[ . 1 . 2]" 1
309 1 27 CYS H 1 27 CYS QB . . 2.810 2.347 2.109 2.564 . 0 0 "[ . 1 . 2]" 1
310 1 27 CYS HA 1 28 SER H . . 2.990 2.664 2.517 3.264 0.274 9 0 "[ . 1 . 2]" 1
311 1 27 CYS QB 1 28 SER H . . 3.480 2.091 1.909 3.026 . 0 0 "[ . 1 . 2]" 1
312 1 27 CYS QB 1 29 THR H . . 2.790 2.534 2.286 2.732 . 0 0 "[ . 1 . 2]" 1
313 1 27 CYS QB 1 30 VAL H . . 4.420 2.778 2.534 3.043 . 0 0 "[ . 1 . 2]" 1
314 1 27 CYS QB 1 31 CYS H . . 5.290 4.013 3.344 5.147 . 0 0 "[ . 1 . 2]" 1
315 1 28 SER H 1 28 SER HB2 . . 3.850 2.859 2.408 3.988 0.138 9 0 "[ . 1 . 2]" 1
316 1 28 SER H 1 28 SER QB . . 3.170 2.474 2.190 3.109 . 0 0 "[ . 1 . 2]" 1
317 1 28 SER H 1 28 SER HB3 . . 3.850 2.974 2.454 3.654 . 0 0 "[ . 1 . 2]" 1
318 1 28 SER H 1 29 THR H . . 2.780 2.346 2.026 2.575 . 0 0 "[ . 1 . 2]" 1
319 1 28 SER H 1 29 THR HA . . 5.000 5.020 4.758 5.126 0.126 9 0 "[ . 1 . 2]" 1
320 1 28 SER H 1 29 THR MG . . 4.440 4.045 3.434 4.505 0.065 9 0 "[ . 1 . 2]" 1
321 1 28 SER H 1 30 VAL H . . 3.930 4.010 3.949 4.095 0.165 15 0 "[ . 1 . 2]" 1
322 1 28 SER QB 1 29 THR H . . 4.240 3.320 2.771 4.009 . 0 0 "[ . 1 . 2]" 1
323 1 29 THR H 1 29 THR HB . . 4.050 3.678 3.464 3.886 . 0 0 "[ . 1 . 2]" 1
324 1 29 THR H 1 29 THR MG . . 3.020 2.846 2.461 3.070 0.050 20 0 "[ . 1 . 2]" 1
325 1 29 THR H 1 30 VAL H . . 4.220 2.172 1.923 2.449 . 0 0 "[ . 1 . 2]" 1
326 1 29 THR HA 1 29 THR MG . . 3.270 2.759 2.294 3.282 0.012 15 0 "[ . 1 . 2]" 1
327 1 29 THR MG 1 30 VAL H . . 3.820 3.135 1.902 3.903 0.083 2 0 "[ . 1 . 2]" 1
328 1 30 VAL H 1 30 VAL MG1 . . 3.570 3.224 2.187 3.768 0.198 2 0 "[ . 1 . 2]" 1
329 1 30 VAL H 1 30 VAL MG2 . . 3.570 2.752 2.427 3.784 0.214 19 0 "[ . 1 . 2]" 1
330 1 30 VAL H 1 31 CYS QB . . 4.880 4.846 4.393 4.989 0.109 13 0 "[ . 1 . 2]" 1
331 1 30 VAL HA 1 30 VAL HB . . 2.770 2.491 2.333 2.979 0.209 2 0 "[ . 1 . 2]" 1
332 1 30 VAL HA 1 30 VAL MG1 . . 3.330 2.492 2.219 3.291 . 0 0 "[ . 1 . 2]" 1
333 1 30 VAL HA 1 30 VAL QG . . 2.790 2.302 2.158 2.510 . 0 0 "[ . 1 . 2]" 1
334 1 30 VAL HA 1 30 VAL MG2 . . 3.330 3.109 2.352 3.300 . 0 0 "[ . 1 . 2]" 1
335 1 30 VAL HA 1 31 CYS H . . 2.660 2.219 2.076 2.337 . 0 0 "[ . 1 . 2]" 1
336 1 30 VAL HB 1 31 CYS H . . 3.990 3.046 2.462 4.098 0.108 2 0 "[ . 1 . 2]" 1
337 1 30 VAL QG 1 31 CYS H . . 3.790 3.175 2.402 3.625 . 0 0 "[ . 1 . 2]" 1
338 1 30 VAL MG1 1 31 CYS H . . 4.350 3.725 2.532 4.196 . 0 0 "[ . 1 . 2]" 1
339 1 30 VAL MG2 1 31 CYS H . . 4.350 3.641 2.416 4.348 . 0 0 "[ . 1 . 2]" 1
340 1 31 CYS H 1 31 CYS HB2 . . 3.290 3.096 2.737 3.360 0.070 9 0 "[ . 1 . 2]" 1
341 1 31 CYS H 1 31 CYS HB3 . . 3.290 2.684 2.407 2.934 . 0 0 "[ . 1 . 2]" 1
342 1 31 CYS HA 1 32 CYS H . . 2.990 2.218 2.103 2.444 . 0 0 "[ . 1 . 2]" 1
343 1 32 CYS H 1 32 CYS HB2 . . 3.570 2.560 2.159 2.983 . 0 0 "[ . 1 . 2]" 1
344 1 32 CYS H 1 32 CYS QB . . 2.970 2.477 2.133 2.681 . 0 0 "[ . 1 . 2]" 1
345 1 32 CYS H 1 32 CYS HB3 . . 3.570 3.449 2.867 3.667 0.097 5 0 "[ . 1 . 2]" 1
346 1 32 CYS HA 1 33 ASP H . . 2.800 2.213 2.083 2.354 . 0 0 "[ . 1 . 2]" 1
347 1 32 CYS HB2 1 33 ASP H . . 4.340 4.229 3.996 4.408 0.068 12 0 "[ . 1 . 2]" 1
348 1 32 CYS HB3 1 33 ASP H . . 4.340 3.176 2.657 4.011 . 0 0 "[ . 1 . 2]" 1
349 1 33 ASP H 1 33 ASP HB2 . . 3.710 3.325 2.724 3.636 . 0 0 "[ . 1 . 2]" 1
350 1 33 ASP H 1 33 ASP HB3 . . 2.860 2.365 2.099 2.569 . 0 0 "[ . 1 . 2]" 1
351 1 33 ASP H 1 34 LEU H . . 5.270 4.440 3.283 4.695 . 0 0 "[ . 1 . 2]" 1
352 1 33 ASP HA 1 34 LEU H . . 2.560 2.307 2.089 2.705 0.145 2 0 "[ . 1 . 2]" 1
353 1 33 ASP HA 1 35 SER H . . 4.200 3.672 2.925 4.245 0.045 5 0 "[ . 1 . 2]" 1
354 1 33 ASP HB2 1 34 LEU H . . 4.680 3.372 2.431 4.476 . 0 0 "[ . 1 . 2]" 1
355 1 34 LEU H 1 34 LEU QB . . 2.810 2.673 2.503 2.985 0.175 3 0 "[ . 1 . 2]" 1
356 1 34 LEU H 1 34 LEU MD1 . . 4.110 3.792 2.941 4.140 0.030 8 0 "[ . 1 . 2]" 1
357 1 34 LEU H 1 34 LEU MD2 . . 4.110 3.547 1.829 3.977 . 0 0 "[ . 1 . 2]" 1
358 1 34 LEU H 1 34 LEU HG . . 3.010 2.664 2.020 3.073 0.063 8 0 "[ . 1 . 2]" 1
359 1 34 LEU H 1 35 SER H . . 2.890 2.206 1.882 2.863 . 0 0 "[ . 1 . 2]" 1
360 1 34 LEU HA 1 34 LEU QB . . 2.490 2.266 2.109 2.394 . 0 0 "[ . 1 . 2]" 1
361 1 34 LEU HA 1 34 LEU QD . . 3.360 2.690 2.118 3.469 0.109 9 0 "[ . 1 . 2]" 1
362 1 34 LEU HA 1 34 LEU HG . . 3.720 3.422 3.064 3.784 0.064 3 0 "[ . 1 . 2]" 1
363 1 34 LEU HA 1 36 LYS H . . 4.160 3.558 3.177 3.856 . 0 0 "[ . 1 . 2]" 1
364 1 34 LEU HA 1 36 LYS QG . . 5.080 3.941 2.594 5.158 0.078 3 0 "[ . 1 . 2]" 1
365 1 34 LEU HA 1 37 LEU H . . 4.190 3.656 2.844 4.222 0.032 9 0 "[ . 1 . 2]" 1
366 1 34 LEU QB 1 34 LEU QD . . 2.540 1.948 1.885 1.986 . 0 0 "[ . 1 . 2]" 1
367 1 34 LEU QB 1 35 SER H . . 3.880 3.692 3.343 3.997 0.117 2 0 "[ . 1 . 2]" 1
368 1 34 LEU HB2 1 35 SER H . . 4.600 3.992 3.493 4.437 . 0 0 "[ . 1 . 2]" 1
369 1 34 LEU HB3 1 35 SER H . . 4.600 4.412 4.262 4.559 . 0 0 "[ . 1 . 2]" 1
370 1 34 LEU QD 1 35 SER H . . 4.790 3.982 2.922 4.517 . 0 0 "[ . 1 . 2]" 1
371 1 35 SER H 1 35 SER QB . . 3.020 2.209 2.133 2.504 . 0 0 "[ . 1 . 2]" 1
372 1 35 SER H 1 36 LYS H . . 2.920 2.717 2.493 2.949 0.029 14 0 "[ . 1 . 2]" 1
373 1 35 SER H 1 37 LEU H . . 5.360 4.349 3.977 4.658 . 0 0 "[ . 1 . 2]" 1
374 1 36 LYS H 1 36 LYS HB2 . . 3.630 3.023 2.371 3.594 . 0 0 "[ . 1 . 2]" 1
375 1 36 LYS H 1 36 LYS QB . . 3.060 2.464 2.339 2.615 . 0 0 "[ . 1 . 2]" 1
376 1 36 LYS H 1 36 LYS HB3 . . 3.630 3.073 2.476 3.636 0.006 3 0 "[ . 1 . 2]" 1
377 1 36 LYS H 1 36 LYS HG2 . . 3.670 2.708 2.076 3.545 . 0 0 "[ . 1 . 2]" 1
378 1 36 LYS H 1 36 LYS QG . . 3.170 2.186 2.045 2.441 . 0 0 "[ . 1 . 2]" 1
379 1 36 LYS H 1 36 LYS HG3 . . 3.670 2.799 2.115 3.552 . 0 0 "[ . 1 . 2]" 1
380 1 36 LYS H 1 37 LEU H . . 2.970 2.683 2.308 2.891 . 0 0 "[ . 1 . 2]" 1
381 1 36 LYS HA 1 36 LYS QB . . 2.480 2.268 2.154 2.433 . 0 0 "[ . 1 . 2]" 1
382 1 36 LYS HA 1 36 LYS QG . . 3.620 2.954 2.297 3.492 . 0 0 "[ . 1 . 2]" 1
383 1 36 LYS QB 1 37 LEU H . . 3.950 3.298 2.450 3.839 . 0 0 "[ . 1 . 2]" 1
384 1 36 LYS QG 1 37 LEU H . . 4.230 3.413 2.415 4.306 0.076 14 0 "[ . 1 . 2]" 1
385 1 37 LEU H 1 37 LEU HA . . 2.930 2.898 2.852 2.971 0.041 14 0 "[ . 1 . 2]" 1
386 1 37 LEU H 1 37 LEU HB2 . . 3.610 2.440 2.166 2.538 . 0 0 "[ . 1 . 2]" 1
387 1 37 LEU H 1 37 LEU QB . . 2.850 2.402 2.146 2.488 . 0 0 "[ . 1 . 2]" 1
388 1 37 LEU H 1 37 LEU HB3 . . 3.610 3.593 3.482 3.661 0.051 14 0 "[ . 1 . 2]" 1
389 1 37 LEU H 1 37 LEU MD1 . . 4.250 3.621 3.423 3.872 . 0 0 "[ . 1 . 2]" 1
390 1 37 LEU H 1 37 LEU QD . . 3.570 3.173 2.954 3.465 . 0 0 "[ . 1 . 2]" 1
391 1 37 LEU H 1 37 LEU MD2 . . 4.250 3.537 3.118 3.972 . 0 0 "[ . 1 . 2]" 1
392 1 37 LEU H 1 37 LEU HG . . 3.170 2.431 2.184 2.928 . 0 0 "[ . 1 . 2]" 1
393 1 37 LEU H 1 38 THR H . . 3.320 2.606 2.294 2.816 . 0 0 "[ . 1 . 2]" 1
394 1 37 LEU HA 1 37 LEU MD1 . . 3.990 3.896 3.836 3.924 . 0 0 "[ . 1 . 2]" 1
395 1 37 LEU HA 1 37 LEU QD . . 2.760 2.162 2.122 2.196 . 0 0 "[ . 1 . 2]" 1
396 1 37 LEU HA 1 37 LEU MD2 . . 3.990 2.173 2.131 2.208 . 0 0 "[ . 1 . 2]" 1
397 1 37 LEU HA 1 37 LEU HG . . 3.320 3.095 2.638 3.315 . 0 0 "[ . 1 . 2]" 1
398 1 37 LEU QB 1 37 LEU QD . . 2.600 1.961 1.950 1.976 . 0 0 "[ . 1 . 2]" 1
399 1 37 LEU QB 1 38 THR H . . 3.380 2.570 2.030 3.104 . 0 0 "[ . 1 . 2]" 1
400 1 37 LEU QB 1 39 GLY H . . 4.670 4.422 2.913 4.738 0.068 11 0 "[ . 1 . 2]" 1
401 1 37 LEU HB2 1 39 GLY H . . 5.460 4.792 3.589 5.364 . 0 0 "[ . 1 . 2]" 1
402 1 37 LEU HB3 1 39 GLY H . . 5.460 5.247 3.082 5.548 0.088 5 0 "[ . 1 . 2]" 1
403 1 37 LEU QD 1 38 THR H . . 4.520 4.109 3.759 4.378 . 0 0 "[ . 1 . 2]" 1
404 1 37 LEU MD1 1 38 THR H . . 5.290 4.506 3.993 5.015 . 0 0 "[ . 1 . 2]" 1
405 1 37 LEU MD2 1 38 THR H . . 5.290 4.762 4.585 4.922 . 0 0 "[ . 1 . 2]" 1
406 1 38 THR H 1 38 THR HB . . 3.470 3.159 2.309 3.605 0.135 7 0 "[ . 1 . 2]" 1
407 1 38 THR H 1 38 THR MG . . 3.450 2.598 2.074 3.643 0.193 9 0 "[ . 1 . 2]" 1
408 1 38 THR H 1 39 GLY H . . 3.890 2.614 1.823 3.727 . 0 0 "[ . 1 . 2]" 1
409 1 38 THR HA 1 39 GLY H . . 3.570 3.208 2.385 3.578 0.008 9 0 "[ . 1 . 2]" 1
410 1 38 THR MG 1 39 GLY H . . 4.480 3.814 2.663 4.394 . 0 0 "[ . 1 . 2]" 1
stop_
save_