NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
437412 |
2k2z   |
15731 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k2z
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 398
_Distance_constraint_stats_list.Viol_count 846
_Distance_constraint_stats_list.Viol_total 1203.463
_Distance_constraint_stats_list.Viol_max 0.948
_Distance_constraint_stats_list.Viol_rms 0.0438
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0076
_Distance_constraint_stats_list.Viol_average_violations_only 0.0711
_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 7.709 0.602 12 2 "[ . - + . 2]"
1 2 THR 4.216 0.602 12 2 "[ . - + . 2]"
1 3 GLY 1.049 0.138 14 0 "[ . 1 . 2]"
1 4 CYS 7.917 0.886 9 7 "[- * **+1 * *2]"
1 5 LYS 1.801 0.127 3 0 "[ . 1 . 2]"
1 6 GLY 0.472 0.069 17 0 "[ . 1 . 2]"
1 7 LYS 1.111 0.151 3 0 "[ . 1 . 2]"
1 8 GLY 0.041 0.033 7 0 "[ . 1 . 2]"
1 9 GLY 0.642 0.072 5 0 "[ . 1 . 2]"
1 10 GLU 1.189 0.073 18 0 "[ . 1 . 2]"
1 11 CYS 0.487 0.073 18 0 "[ . 1 . 2]"
1 12 ASN 1.375 0.123 19 0 "[ . 1 . 2]"
1 13 PRO 0.539 0.042 1 0 "[ . 1 . 2]"
1 14 LEU 4.290 0.252 1 0 "[ . 1 . 2]"
1 15 ASP 1.879 0.113 13 0 "[ . 1 . 2]"
1 16 ARG 4.570 0.274 4 0 "[ . 1 . 2]"
1 17 GLN 1.506 0.144 2 0 "[ . 1 . 2]"
1 18 CYS 3.086 0.808 10 2 "[ . + . - 2]"
1 19 LYS 2.301 0.265 13 0 "[ . 1 . 2]"
1 20 GLU 1.402 0.337 13 0 "[ . 1 . 2]"
1 21 LEU 12.891 0.626 1 4 "[+ * .- 1 *. 2]"
1 22 GLN 12.783 0.626 1 4 "[+ * .- 1 *. 2]"
1 23 ALA 1.448 0.136 18 0 "[ . 1 . 2]"
1 24 GLU 2.613 0.226 18 0 "[ . 1 . 2]"
1 25 SER 0.783 0.077 16 0 "[ . 1 . 2]"
1 26 ALA 0.135 0.045 12 0 "[ . 1 . 2]"
1 27 SER 0.045 0.045 3 0 "[ . 1 . 2]"
1 28 CYS 1.731 0.217 12 0 "[ . 1 . 2]"
1 29 GLY 0.905 0.095 14 0 "[ . 1 . 2]"
1 30 LYS 0.823 0.094 11 0 "[ . 1 . 2]"
1 31 GLY 1.322 0.252 1 0 "[ . 1 . 2]"
1 32 GLN 1.642 0.161 19 0 "[ . 1 . 2]"
1 33 LYS 2.816 0.217 12 0 "[ . 1 . 2]"
1 34 CYS 7.852 0.886 9 7 "[- * **+1 * *2]"
1 35 CYS 2.453 0.808 10 2 "[ . + . - 2]"
1 36 VAL 3.500 0.337 13 0 "[ . 1 . 2]"
1 37 TRP 3.994 0.948 20 1 "[ . 1 . +]"
1 38 LEU 2.252 0.948 20 1 "[ . 1 . +]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 LEU H1 1 1 LEU QB . . 3.260 3.033 2.381 3.436 0.176 8 0 "[ . 1 . 2]" 1
2 1 1 LEU H1 1 1 LEU HG . . 4.400 4.054 2.152 4.892 0.492 10 0 "[ . 1 . 2]" 1
3 1 1 LEU HA 1 1 LEU HG . . 3.730 3.280 2.211 3.771 0.041 11 0 "[ . 1 . 2]" 1
4 1 1 LEU HA 1 2 THR H . . 3.530 2.982 2.091 3.589 0.059 11 0 "[ . 1 . 2]" 1
5 1 1 LEU QB 1 2 THR H . . 3.760 3.457 1.955 3.811 0.051 14 0 "[ . 1 . 2]" 1
6 1 1 LEU HB2 1 2 THR H . . 4.310 4.085 3.514 4.320 0.010 16 0 "[ . 1 . 2]" 1
7 1 1 LEU HB3 1 2 THR H . . 4.310 3.837 1.964 4.320 0.010 8 0 "[ . 1 . 2]" 1
8 1 1 LEU QD 1 2 THR H . . 3.900 2.699 1.933 3.433 . 0 0 "[ . 1 . 2]" 1
9 1 1 LEU QD 1 2 THR HB . . 4.170 3.789 2.110 4.772 0.602 12 2 "[ . - + . 2]" 1
10 1 1 LEU MD1 1 2 THR H . . 4.430 3.392 1.983 4.542 0.112 16 0 "[ . 1 . 2]" 1
11 1 1 LEU MD2 1 2 THR H . . 4.430 3.649 1.937 4.495 0.065 6 0 "[ . 1 . 2]" 1
12 1 1 LEU HG 1 2 THR H . . 3.840 2.818 2.300 3.348 . 0 0 "[ . 1 . 2]" 1
13 1 2 THR H 1 2 THR MG . . 3.890 2.962 2.018 3.900 0.010 8 0 "[ . 1 . 2]" 1
14 1 2 THR H 1 3 GLY H . . 4.540 3.937 2.045 4.592 0.052 15 0 "[ . 1 . 2]" 1
15 1 2 THR HA 1 2 THR MG . . 3.380 2.730 2.227 3.278 . 0 0 "[ . 1 . 2]" 1
16 1 2 THR HA 1 3 GLY H . . 3.510 2.660 2.084 3.597 0.087 2 0 "[ . 1 . 2]" 1
17 1 2 THR HB 1 3 GLY H . . 3.880 3.365 1.968 3.933 0.053 14 0 "[ . 1 . 2]" 1
18 1 2 THR MG 1 3 GLY H . . 3.850 3.372 2.359 3.875 0.025 16 0 "[ . 1 . 2]" 1
19 1 3 GLY H 1 4 CYS H . . 4.030 3.142 1.935 4.168 0.138 14 0 "[ . 1 . 2]" 1
20 1 3 GLY QA 1 4 CYS H . . 3.040 2.443 2.102 2.981 . 0 0 "[ . 1 . 2]" 1
21 1 4 CYS H 1 4 CYS QB . . 2.900 2.536 2.009 3.029 0.129 7 0 "[ . 1 . 2]" 1
22 1 4 CYS H 1 5 LYS H . . 4.430 3.886 2.693 4.544 0.114 7 0 "[ . 1 . 2]" 1
23 1 4 CYS QB 1 5 LYS H . . 2.830 2.320 1.960 2.867 0.037 17 0 "[ . 1 . 2]" 1
24 1 4 CYS QB 1 5 LYS QB . . 4.470 4.019 3.362 4.486 0.016 11 0 "[ . 1 . 2]" 1
25 1 4 CYS HB2 1 5 LYS H . . 3.600 3.263 2.238 3.727 0.127 3 0 "[ . 1 . 2]" 1
26 1 4 CYS HB2 1 34 CYS QB . . 4.090 4.069 2.763 4.976 0.886 9 7 "[- * **+1 * *2]" 1
27 1 4 CYS HB3 1 5 LYS H . . 3.600 2.604 1.970 3.678 0.078 20 0 "[ . 1 . 2]" 1
28 1 5 LYS H 1 5 LYS QB . . 2.720 2.373 2.014 2.795 0.075 8 0 "[ . 1 . 2]" 1
29 1 5 LYS H 1 5 LYS QG . . 3.780 3.296 2.070 3.893 0.113 18 0 "[ . 1 . 2]" 1
30 1 5 LYS H 1 6 GLY H . . 3.220 2.492 1.814 2.909 . 0 0 "[ . 1 . 2]" 1
31 1 5 LYS QB 1 6 GLY H . . 3.560 3.089 2.319 3.629 0.069 17 0 "[ . 1 . 2]" 1
32 1 5 LYS QB 1 7 LYS H . . 5.220 3.848 2.659 5.278 0.058 8 0 "[ . 1 . 2]" 1
33 1 5 LYS QG 1 6 GLY H . . 4.900 3.878 2.396 4.834 . 0 0 "[ . 1 . 2]" 1
34 1 6 GLY H 1 6 GLY QA . . 2.550 2.329 2.182 2.522 . 0 0 "[ . 1 . 2]" 1
35 1 6 GLY H 1 7 LYS H . . 3.040 2.630 1.822 3.082 0.042 11 0 "[ . 1 . 2]" 1
36 1 6 GLY H 1 7 LYS HA . . 5.500 4.982 4.074 5.486 . 0 0 "[ . 1 . 2]" 1
37 1 6 GLY H 1 7 LYS QB . . 5.270 4.598 3.572 5.283 0.013 2 0 "[ . 1 . 2]" 1
38 1 6 GLY QA 1 7 LYS H . . 3.120 2.850 2.449 3.042 . 0 0 "[ . 1 . 2]" 1
39 1 7 LYS H 1 7 LYS QB . . 2.730 2.425 2.093 2.774 0.044 20 0 "[ . 1 . 2]" 1
40 1 7 LYS H 1 7 LYS QG . . 3.790 3.221 2.375 3.941 0.151 3 0 "[ . 1 . 2]" 1
41 1 7 LYS H 1 8 GLY H . . 3.180 2.446 1.808 2.995 . 0 0 "[ . 1 . 2]" 1
42 1 7 LYS HA 1 7 LYS QB . . 2.620 2.411 2.334 2.544 . 0 0 "[ . 1 . 2]" 1
43 1 7 LYS HA 1 7 LYS QG . . 3.170 2.490 2.127 3.100 . 0 0 "[ . 1 . 2]" 1
44 1 7 LYS HA 1 9 GLY H . . 5.500 4.479 2.853 5.531 0.031 3 0 "[ . 1 . 2]" 1
45 1 7 LYS QB 1 8 GLY H . . 3.780 2.829 2.124 3.813 0.033 7 0 "[ . 1 . 2]" 1
46 1 7 LYS QB 1 9 GLY H . . 4.460 3.860 2.732 4.517 0.057 4 0 "[ . 1 . 2]" 1
47 1 7 LYS HB2 1 9 GLY H . . 5.270 4.391 3.277 5.305 0.035 12 0 "[ . 1 . 2]" 1
48 1 7 LYS HB3 1 9 GLY H . . 5.270 4.560 2.756 5.302 0.032 11 0 "[ . 1 . 2]" 1
49 1 7 LYS QG 1 8 GLY H . . 5.190 4.249 3.083 4.847 . 0 0 "[ . 1 . 2]" 1
50 1 8 GLY H 1 9 GLY H . . 3.200 2.417 1.780 3.208 0.008 5 0 "[ . 1 . 2]" 1
51 1 8 GLY H 1 9 GLY QA . . 5.230 4.177 3.579 4.724 . 0 0 "[ . 1 . 2]" 1
52 1 9 GLY H 1 10 GLU H . . 4.500 4.451 4.298 4.572 0.072 5 0 "[ . 1 . 2]" 1
53 1 9 GLY QA 1 10 GLU H . . 2.710 2.242 2.100 2.310 . 0 0 "[ . 1 . 2]" 1
54 1 9 GLY QA 1 35 CYS H . . 5.290 4.253 3.191 5.283 . 0 0 "[ . 1 . 2]" 1
55 1 9 GLY HA2 1 10 GLU H . . 3.110 2.543 2.139 3.132 0.022 1 0 "[ . 1 . 2]" 1
56 1 9 GLY HA3 1 10 GLU H . . 3.110 2.613 2.157 3.083 . 0 0 "[ . 1 . 2]" 1
57 1 10 GLU H 1 10 GLU HB2 . . 3.480 2.638 2.297 2.820 . 0 0 "[ . 1 . 2]" 1
58 1 10 GLU H 1 10 GLU HB3 . . 4.070 3.702 2.772 3.873 . 0 0 "[ . 1 . 2]" 1
59 1 10 GLU H 1 10 GLU QG . . 3.860 3.280 2.479 3.886 0.026 2 0 "[ . 1 . 2]" 1
60 1 10 GLU H 1 34 CYS HA . . 5.120 4.474 3.638 5.072 . 0 0 "[ . 1 . 2]" 1
61 1 10 GLU H 1 35 CYS H . . 3.850 3.554 2.651 3.899 0.049 2 0 "[ . 1 . 2]" 1
62 1 10 GLU H 1 35 CYS QB . . 4.880 3.853 2.863 4.888 0.008 17 0 "[ . 1 . 2]" 1
63 1 10 GLU HA 1 11 CYS H . . 2.980 2.259 2.003 2.518 . 0 0 "[ . 1 . 2]" 1
64 1 10 GLU HB2 1 11 CYS H . . 4.240 3.914 3.539 4.313 0.073 18 0 "[ . 1 . 2]" 1
65 1 10 GLU HB2 1 12 ASN HD21 . . 4.050 2.896 2.114 4.092 0.042 2 0 "[ . 1 . 2]" 1
66 1 10 GLU HB2 1 12 ASN QD . . 3.550 2.632 2.059 3.534 . 0 0 "[ . 1 . 2]" 1
67 1 10 GLU HB2 1 12 ASN HD22 . . 4.050 3.191 2.646 4.055 0.005 20 0 "[ . 1 . 2]" 1
68 1 10 GLU HB3 1 11 CYS H . . 3.880 2.717 2.254 3.372 . 0 0 "[ . 1 . 2]" 1
69 1 10 GLU HB3 1 11 CYS QB . . 5.340 4.542 3.856 5.354 0.014 2 0 "[ . 1 . 2]" 1
70 1 10 GLU HB3 1 12 ASN H . . 5.500 4.954 3.960 5.538 0.038 1 0 "[ . 1 . 2]" 1
71 1 10 GLU HB3 1 12 ASN HD21 . . 4.430 3.380 2.483 4.440 0.010 19 0 "[ . 1 . 2]" 1
72 1 10 GLU HB3 1 12 ASN QD . . 3.720 2.940 2.127 3.691 . 0 0 "[ . 1 . 2]" 1
73 1 10 GLU HB3 1 12 ASN HD22 . . 4.430 3.372 2.313 4.091 . 0 0 "[ . 1 . 2]" 1
74 1 10 GLU QG 1 11 CYS H . . 3.710 3.625 1.948 3.770 0.060 20 0 "[ . 1 . 2]" 1
75 1 10 GLU QG 1 12 ASN QD . . 4.420 4.137 2.706 4.453 0.033 17 0 "[ . 1 . 2]" 1
76 1 11 CYS H 1 11 CYS HB2 . . 3.760 2.424 2.252 2.706 . 0 0 "[ . 1 . 2]" 1
77 1 11 CYS H 1 11 CYS QB . . 2.950 2.357 2.194 2.651 . 0 0 "[ . 1 . 2]" 1
78 1 11 CYS H 1 11 CYS HB3 . . 3.760 3.453 2.449 3.798 0.038 2 0 "[ . 1 . 2]" 1
79 1 11 CYS HA 1 12 ASN H . . 3.160 2.166 2.061 2.427 . 0 0 "[ . 1 . 2]" 1
80 1 11 CYS HA 1 33 LYS H . . 4.780 4.089 3.583 4.655 . 0 0 "[ . 1 . 2]" 1
81 1 11 CYS QB 1 12 ASN H . . 3.920 3.582 2.934 3.963 0.043 19 0 "[ . 1 . 2]" 1
82 1 11 CYS HB2 1 12 ASN H . . 4.560 4.408 4.090 4.537 . 0 0 "[ . 1 . 2]" 1
83 1 11 CYS HB3 1 12 ASN H . . 4.560 3.814 3.007 4.370 . 0 0 "[ . 1 . 2]" 1
84 1 12 ASN H 1 12 ASN HB2 . . 4.090 2.678 2.222 3.805 . 0 0 "[ . 1 . 2]" 1
85 1 12 ASN H 1 12 ASN QB . . 3.370 2.528 2.199 3.220 . 0 0 "[ . 1 . 2]" 1
86 1 12 ASN H 1 12 ASN HB3 . . 4.090 3.559 3.285 3.787 . 0 0 "[ . 1 . 2]" 1
87 1 12 ASN H 1 12 ASN QD . . 4.730 2.792 2.175 3.549 . 0 0 "[ . 1 . 2]" 1
88 1 12 ASN H 1 32 GLN HA . . 5.500 4.968 4.314 5.433 . 0 0 "[ . 1 . 2]" 1
89 1 12 ASN H 1 32 GLN HB2 . . 5.500 5.084 3.313 5.548 0.048 18 0 "[ . 1 . 2]" 1
90 1 12 ASN H 1 32 GLN HB3 . . 5.500 4.004 3.241 5.518 0.018 19 0 "[ . 1 . 2]" 1
91 1 12 ASN H 1 33 LYS H . . 3.750 3.252 2.853 3.735 . 0 0 "[ . 1 . 2]" 1
92 1 12 ASN HA 1 12 ASN QD . . 3.670 3.418 2.735 3.793 0.123 19 0 "[ . 1 . 2]" 1
93 1 12 ASN HA 1 13 PRO HD2 . . 3.370 2.519 2.463 2.647 . 0 0 "[ . 1 . 2]" 1
94 1 12 ASN HA 1 13 PRO HD3 . . 2.960 2.519 2.413 2.619 . 0 0 "[ . 1 . 2]" 1
95 1 12 ASN QB 1 12 ASN QD . . 2.970 2.342 2.081 2.510 . 0 0 "[ . 1 . 2]" 1
96 1 12 ASN QB 1 13 PRO HD2 . . 2.980 2.174 2.078 2.233 . 0 0 "[ . 1 . 2]" 1
97 1 12 ASN QB 1 13 PRO HD3 . . 3.540 3.520 3.381 3.571 0.031 5 0 "[ . 1 . 2]" 1
98 1 12 ASN QB 1 16 ARG H . . 5.340 4.644 4.178 5.364 0.024 12 0 "[ . 1 . 2]" 1
99 1 12 ASN QB 1 16 ARG HB2 . . 3.320 2.929 2.406 3.369 0.049 15 0 "[ . 1 . 2]" 1
100 1 12 ASN QB 1 16 ARG HB3 . . 3.520 3.056 2.712 3.539 0.019 17 0 "[ . 1 . 2]" 1
101 1 12 ASN QB 1 16 ARG QG . . 3.820 2.722 2.256 3.147 . 0 0 "[ . 1 . 2]" 1
102 1 12 ASN QB 1 33 LYS H . . 5.340 4.299 3.900 5.096 . 0 0 "[ . 1 . 2]" 1
103 1 12 ASN HB2 1 13 PRO HD2 . . 3.800 3.434 2.103 3.830 0.030 5 0 "[ . 1 . 2]" 1
104 1 12 ASN HB3 1 13 PRO HD2 . . 3.800 2.408 2.120 3.359 . 0 0 "[ . 1 . 2]" 1
105 1 12 ASN QD 1 35 CYS H . . 4.340 3.415 2.058 4.254 . 0 0 "[ . 1 . 2]" 1
106 1 12 ASN QD 1 35 CYS QB . . 3.830 2.655 1.841 3.889 0.059 7 0 "[ . 1 . 2]" 1
107 1 13 PRO HA 1 14 LEU H . . 3.020 2.308 2.256 2.382 . 0 0 "[ . 1 . 2]" 1
108 1 13 PRO HA 1 14 LEU HG . . 4.150 3.700 3.535 3.843 . 0 0 "[ . 1 . 2]" 1
109 1 13 PRO HA 1 15 ASP H . . 4.220 4.184 4.042 4.262 0.042 1 0 "[ . 1 . 2]" 1
110 1 13 PRO HA 1 33 LYS H . . 5.500 4.124 3.648 5.125 . 0 0 "[ . 1 . 2]" 1
111 1 13 PRO QB 1 14 LEU H . . 3.590 2.771 2.544 2.960 . 0 0 "[ . 1 . 2]" 1
112 1 13 PRO QB 1 15 ASP H . . 4.580 2.558 2.308 2.814 . 0 0 "[ . 1 . 2]" 1
113 1 13 PRO HD2 1 16 ARG HB2 . . 3.580 2.985 2.481 3.367 . 0 0 "[ . 1 . 2]" 1
114 1 13 PRO HD2 1 16 ARG HB3 . . 4.530 4.136 3.575 4.550 0.020 19 0 "[ . 1 . 2]" 1
115 1 14 LEU H 1 14 LEU QB . . 3.130 2.378 2.275 2.428 . 0 0 "[ . 1 . 2]" 1
116 1 14 LEU H 1 14 LEU MD1 . . 3.670 3.151 2.968 3.268 . 0 0 "[ . 1 . 2]" 1
117 1 14 LEU H 1 14 LEU MD2 . . 3.590 3.560 3.466 3.663 0.073 12 0 "[ . 1 . 2]" 1
118 1 14 LEU H 1 14 LEU HG . . 2.620 2.143 2.026 2.255 . 0 0 "[ . 1 . 2]" 1
119 1 14 LEU H 1 15 ASP H . . 3.540 2.633 2.538 2.716 . 0 0 "[ . 1 . 2]" 1
120 1 14 LEU H 1 32 GLN HA . . 3.820 3.466 3.008 3.845 0.025 17 0 "[ . 1 . 2]" 1
121 1 14 LEU H 1 33 LYS H . . 5.500 4.864 4.467 5.378 . 0 0 "[ . 1 . 2]" 1
122 1 14 LEU H 1 33 LYS QG . . 4.210 3.889 3.610 4.225 0.015 16 0 "[ . 1 . 2]" 1
123 1 14 LEU HA 1 14 LEU MD1 . . 4.270 3.915 3.884 3.951 . 0 0 "[ . 1 . 2]" 1
124 1 14 LEU HA 1 14 LEU MD2 . . 2.940 2.265 2.156 2.353 . 0 0 "[ . 1 . 2]" 1
125 1 14 LEU HA 1 14 LEU HG . . 3.050 2.916 2.747 3.039 . 0 0 "[ . 1 . 2]" 1
126 1 14 LEU HA 1 16 ARG H . . 3.990 3.813 3.667 3.993 0.003 18 0 "[ . 1 . 2]" 1
127 1 14 LEU HA 1 33 LYS H . . 5.140 4.744 4.353 4.984 . 0 0 "[ . 1 . 2]" 1
128 1 14 LEU HA 1 33 LYS QE . . 3.270 2.224 1.962 3.061 . 0 0 "[ . 1 . 2]" 1
129 1 14 LEU HA 1 33 LYS QG . . 3.250 2.401 2.153 2.630 . 0 0 "[ . 1 . 2]" 1
130 1 14 LEU QB 1 14 LEU MD1 . . 3.170 2.072 2.035 2.099 . 0 0 "[ . 1 . 2]" 1
131 1 14 LEU QB 1 14 LEU MD2 . . 2.990 2.273 2.171 2.309 . 0 0 "[ . 1 . 2]" 1
132 1 14 LEU QB 1 14 LEU HG . . 2.550 2.483 2.453 2.523 . 0 0 "[ . 1 . 2]" 1
133 1 14 LEU QB 1 15 ASP H . . 2.850 2.603 2.507 2.700 . 0 0 "[ . 1 . 2]" 1
134 1 14 LEU QB 1 33 LYS QG . . 4.200 4.028 3.746 4.235 0.035 5 0 "[ . 1 . 2]" 1
135 1 14 LEU MD1 1 15 ASP H . . 4.230 4.312 4.279 4.343 0.113 13 0 "[ . 1 . 2]" 1
136 1 14 LEU MD1 1 31 GLY H . . 4.220 3.544 3.008 4.303 0.083 12 0 "[ . 1 . 2]" 1
137 1 14 LEU MD1 1 31 GLY HA2 . . 3.710 2.356 2.198 2.579 . 0 0 "[ . 1 . 2]" 1
138 1 14 LEU MD1 1 31 GLY QA . . 3.110 2.331 2.174 2.547 . 0 0 "[ . 1 . 2]" 1
139 1 14 LEU MD1 1 31 GLY HA3 . . 3.710 3.719 3.434 3.962 0.252 1 0 "[ . 1 . 2]" 1
140 1 14 LEU MD1 1 32 GLN H . . 4.760 3.966 3.522 4.380 . 0 0 "[ . 1 . 2]" 1
141 1 14 LEU MD2 1 31 GLY H . . 5.260 4.291 3.514 5.181 . 0 0 "[ . 1 . 2]" 1
142 1 14 LEU MD2 1 31 GLY QA . . 4.870 3.951 3.632 4.177 . 0 0 "[ . 1 . 2]" 1
143 1 14 LEU MD2 1 32 GLN H . . 4.340 3.890 3.579 4.244 . 0 0 "[ . 1 . 2]" 1
144 1 14 LEU MD2 1 32 GLN HA . . 4.340 3.634 3.184 4.095 . 0 0 "[ . 1 . 2]" 1
145 1 14 LEU MD2 1 32 GLN QB . . 5.020 4.763 4.544 5.005 . 0 0 "[ . 1 . 2]" 1
146 1 14 LEU MD2 1 33 LYS H . . 4.510 3.991 3.765 4.253 . 0 0 "[ . 1 . 2]" 1
147 1 14 LEU MD2 1 33 LYS HA . . 4.190 4.131 3.847 4.260 0.070 13 0 "[ . 1 . 2]" 1
148 1 14 LEU MD2 1 33 LYS HE2 . . 4.800 3.786 3.410 4.478 . 0 0 "[ . 1 . 2]" 1
149 1 14 LEU MD2 1 33 LYS HE3 . . 4.800 4.474 3.483 4.892 0.092 3 0 "[ . 1 . 2]" 1
150 1 14 LEU MD2 1 33 LYS QG . . 3.590 2.347 1.995 2.739 . 0 0 "[ . 1 . 2]" 1
151 1 14 LEU HG 1 31 GLY H . . 5.500 4.996 4.118 5.488 . 0 0 "[ . 1 . 2]" 1
152 1 14 LEU HG 1 32 GLN HA . . 4.340 2.955 2.590 3.399 . 0 0 "[ . 1 . 2]" 1
153 1 14 LEU HG 1 33 LYS H . . 4.740 4.420 4.263 4.631 . 0 0 "[ . 1 . 2]" 1
154 1 14 LEU HG 1 33 LYS QG . . 3.490 3.473 3.193 3.555 0.065 18 0 "[ . 1 . 2]" 1
155 1 15 ASP H 1 15 ASP HB2 . . 3.660 2.477 2.332 2.627 . 0 0 "[ . 1 . 2]" 1
156 1 15 ASP H 1 15 ASP QB . . 3.030 2.404 2.174 2.566 . 0 0 "[ . 1 . 2]" 1
157 1 15 ASP H 1 15 ASP HB3 . . 3.660 3.419 2.445 3.650 . 0 0 "[ . 1 . 2]" 1
158 1 15 ASP H 1 16 ARG H . . 3.620 3.052 2.839 3.647 0.027 18 0 "[ . 1 . 2]" 1
159 1 15 ASP QB 1 16 ARG H . . 4.100 3.333 2.858 4.079 . 0 0 "[ . 1 . 2]" 1
160 1 16 ARG H 1 16 ARG HB2 . . 2.880 2.550 2.346 2.992 0.112 18 0 "[ . 1 . 2]" 1
161 1 16 ARG H 1 16 ARG HB3 . . 3.240 2.646 2.496 3.002 . 0 0 "[ . 1 . 2]" 1
162 1 16 ARG H 1 16 ARG QG . . 4.290 4.099 4.022 4.305 0.015 19 0 "[ . 1 . 2]" 1
163 1 16 ARG H 1 17 GLN H . . 4.910 4.560 4.415 4.755 . 0 0 "[ . 1 . 2]" 1
164 1 16 ARG H 1 33 LYS HE2 . . 4.510 3.610 2.685 4.515 0.005 15 0 "[ . 1 . 2]" 1
165 1 16 ARG H 1 33 LYS QE . . 3.920 3.153 2.544 3.513 . 0 0 "[ . 1 . 2]" 1
166 1 16 ARG H 1 33 LYS HE3 . . 4.510 3.727 2.804 4.512 0.002 2 0 "[ . 1 . 2]" 1
167 1 16 ARG HA 1 16 ARG HD2 . . 3.370 2.661 2.162 3.493 0.123 13 0 "[ . 1 . 2]" 1
168 1 16 ARG HA 1 16 ARG HD3 . . 3.370 2.705 2.041 3.644 0.274 4 0 "[ . 1 . 2]" 1
169 1 16 ARG HA 1 16 ARG HE . . 5.290 4.225 2.042 4.939 . 0 0 "[ . 1 . 2]" 1
170 1 16 ARG HA 1 17 GLN H . . 3.360 2.230 2.121 2.412 . 0 0 "[ . 1 . 2]" 1
171 1 16 ARG HA 1 33 LYS QZ . . 5.490 4.485 4.002 5.078 . 0 0 "[ . 1 . 2]" 1
172 1 16 ARG HB2 1 16 ARG QD . . 2.990 2.391 2.168 2.736 . 0 0 "[ . 1 . 2]" 1
173 1 16 ARG HB2 1 16 ARG HE . . 3.930 3.717 2.654 4.070 0.140 20 0 "[ . 1 . 2]" 1
174 1 16 ARG HB2 1 17 GLN H . . 4.280 4.217 4.059 4.333 0.053 13 0 "[ . 1 . 2]" 1
175 1 16 ARG HB2 1 33 LYS QE . . 4.260 3.695 3.276 4.344 0.084 13 0 "[ . 1 . 2]" 1
176 1 16 ARG HB2 1 33 LYS QZ . . 4.320 3.989 3.194 4.374 0.054 2 0 "[ . 1 . 2]" 1
177 1 16 ARG HB3 1 16 ARG HE . . 5.250 4.452 3.681 4.878 . 0 0 "[ . 1 . 2]" 1
178 1 16 ARG HB3 1 17 GLN H . . 4.210 3.924 3.442 4.217 0.007 8 0 "[ . 1 . 2]" 1
179 1 16 ARG HB3 1 33 LYS HE2 . . 3.930 3.398 2.773 3.994 0.064 20 0 "[ . 1 . 2]" 1
180 1 16 ARG HB3 1 33 LYS QE . . 3.390 2.550 2.162 3.193 . 0 0 "[ . 1 . 2]" 1
181 1 16 ARG HB3 1 33 LYS HE3 . . 3.930 2.651 2.217 3.372 . 0 0 "[ . 1 . 2]" 1
182 1 16 ARG HB3 1 33 LYS QZ . . 3.780 2.551 1.745 3.090 . 0 0 "[ . 1 . 2]" 1
183 1 16 ARG HD2 1 17 GLN H . . 4.650 3.092 2.061 3.933 . 0 0 "[ . 1 . 2]" 1
184 1 16 ARG HD3 1 17 GLN H . . 4.650 3.791 3.001 4.419 . 0 0 "[ . 1 . 2]" 1
185 1 16 ARG QG 1 17 GLN H . . 4.230 2.577 1.945 3.007 . 0 0 "[ . 1 . 2]" 1
186 1 16 ARG QG 1 17 GLN HA . . 4.280 4.302 4.048 4.398 0.118 19 0 "[ . 1 . 2]" 1
187 1 17 GLN H 1 17 GLN QB . . 2.850 2.407 2.206 2.695 . 0 0 "[ . 1 . 2]" 1
188 1 17 GLN H 1 17 GLN HG2 . . 4.260 3.096 2.048 4.280 0.020 2 0 "[ . 1 . 2]" 1
189 1 17 GLN H 1 17 GLN QG . . 3.690 2.591 2.013 3.834 0.144 2 0 "[ . 1 . 2]" 1
190 1 17 GLN H 1 17 GLN HG3 . . 4.260 3.255 2.375 4.329 0.069 2 0 "[ . 1 . 2]" 1
191 1 17 GLN HA 1 17 GLN QB . . 2.650 2.365 2.167 2.455 . 0 0 "[ . 1 . 2]" 1
192 1 17 GLN HA 1 17 GLN QG . . 3.570 2.720 2.250 3.390 . 0 0 "[ . 1 . 2]" 1
193 1 17 GLN HA 1 18 CYS H . . 3.060 2.398 2.134 3.136 0.076 9 0 "[ . 1 . 2]" 1
194 1 17 GLN HA 1 33 LYS QZ . . 4.560 3.954 3.023 4.637 0.077 1 0 "[ . 1 . 2]" 1
195 1 17 GLN QB 1 18 CYS H . . 4.150 3.841 3.560 4.088 . 0 0 "[ . 1 . 2]" 1
196 1 18 CYS H 1 18 CYS QB . . 3.620 2.836 2.211 3.364 . 0 0 "[ . 1 . 2]" 1
197 1 18 CYS H 1 33 LYS QZ . . 3.940 2.559 2.175 3.314 . 0 0 "[ . 1 . 2]" 1
198 1 18 CYS QB 1 19 LYS H . . 3.010 2.529 1.995 3.039 0.029 16 0 "[ . 1 . 2]" 1
199 1 18 CYS HB2 1 19 LYS H . . 3.720 3.293 2.018 3.820 0.100 9 0 "[ . 1 . 2]" 1
200 1 18 CYS HB2 1 35 CYS QB . . 4.190 3.495 2.260 4.360 0.170 19 0 "[ . 1 . 2]" 1
201 1 18 CYS HB3 1 19 LYS H . . 3.720 3.029 2.006 3.757 0.037 4 0 "[ . 1 . 2]" 1
202 1 18 CYS HB3 1 35 CYS QB . . 3.960 3.105 2.359 4.768 0.808 10 2 "[ . + . - 2]" 1
203 1 19 LYS H 1 19 LYS HB2 . . 3.280 2.373 2.019 3.230 . 0 0 "[ . 1 . 2]" 1
204 1 19 LYS H 1 19 LYS QB . . 2.780 2.210 1.999 2.773 . 0 0 "[ . 1 . 2]" 1
205 1 19 LYS H 1 19 LYS HB3 . . 3.280 2.762 2.483 3.288 0.008 7 0 "[ . 1 . 2]" 1
206 1 19 LYS H 1 19 LYS QG . . 4.400 3.962 3.424 4.390 . 0 0 "[ . 1 . 2]" 1
207 1 19 LYS H 1 35 CYS HA . . 4.030 3.504 2.905 4.047 0.017 13 0 "[ . 1 . 2]" 1
208 1 19 LYS H 1 35 CYS QB . . 5.160 4.286 3.430 5.217 0.057 17 0 "[ . 1 . 2]" 1
209 1 19 LYS H 1 36 VAL QG . . 4.380 3.142 2.477 4.308 . 0 0 "[ . 1 . 2]" 1
210 1 19 LYS HA 1 20 GLU H . . 3.370 2.450 2.154 3.480 0.110 5 0 "[ . 1 . 2]" 1
211 1 19 LYS QB 1 20 GLU H . . 4.390 3.202 2.306 4.053 . 0 0 "[ . 1 . 2]" 1
212 1 19 LYS QB 1 36 VAL QG . . 2.820 2.114 2.002 2.889 0.069 5 0 "[ . 1 . 2]" 1
213 1 19 LYS HB2 1 36 VAL H . . 4.850 3.708 2.378 4.683 . 0 0 "[ . 1 . 2]" 1
214 1 19 LYS HB3 1 36 VAL H . . 4.850 3.187 2.628 3.934 . 0 0 "[ . 1 . 2]" 1
215 1 19 LYS QG 1 20 GLU H . . 4.010 2.454 1.797 4.025 0.015 5 0 "[ . 1 . 2]" 1
216 1 19 LYS QG 1 36 VAL H . . 5.230 4.791 3.561 5.273 0.043 20 0 "[ . 1 . 2]" 1
217 1 19 LYS QG 1 36 VAL QG . . 3.350 3.009 2.219 3.615 0.265 13 0 "[ . 1 . 2]" 1
218 1 19 LYS HG2 1 20 GLU H . . 4.610 3.217 1.952 4.408 . 0 0 "[ . 1 . 2]" 1
219 1 19 LYS HG3 1 20 GLU H . . 4.610 2.844 1.806 4.652 0.042 5 0 "[ . 1 . 2]" 1
220 1 20 GLU H 1 20 GLU QB . . 2.960 2.619 2.168 3.034 0.074 17 0 "[ . 1 . 2]" 1
221 1 20 GLU H 1 20 GLU QG . . 4.660 4.030 2.678 4.268 . 0 0 "[ . 1 . 2]" 1
222 1 20 GLU H 1 36 VAL QG . . 5.160 4.886 4.364 5.497 0.337 13 0 "[ . 1 . 2]" 1
223 1 20 GLU HA 1 20 GLU QG . . 3.250 2.454 2.291 3.326 0.076 17 0 "[ . 1 . 2]" 1
224 1 20 GLU HA 1 21 LEU H . . 3.080 2.196 2.102 2.618 . 0 0 "[ . 1 . 2]" 1
225 1 20 GLU QB 1 34 CYS H . . 5.340 5.142 2.519 5.390 0.050 1 0 "[ . 1 . 2]" 1
226 1 20 GLU QG 1 21 LEU H . . 3.490 2.927 2.170 3.532 0.042 6 0 "[ . 1 . 2]" 1
227 1 20 GLU QG 1 34 CYS H . . 4.100 4.009 3.509 4.190 0.090 17 0 "[ . 1 . 2]" 1
228 1 21 LEU H 1 21 LEU HB2 . . 3.120 2.372 2.049 2.661 . 0 0 "[ . 1 . 2]" 1
229 1 21 LEU H 1 21 LEU QD . . 4.490 2.948 2.161 3.759 . 0 0 "[ . 1 . 2]" 1
230 1 21 LEU H 1 21 LEU HG . . 3.900 3.394 2.512 3.906 0.006 16 0 "[ . 1 . 2]" 1
231 1 21 LEU H 1 22 GLN H . . 4.790 4.502 4.359 4.626 . 0 0 "[ . 1 . 2]" 1
232 1 21 LEU H 1 34 CYS QB . . 5.110 3.625 2.638 4.311 . 0 0 "[ . 1 . 2]" 1
233 1 21 LEU HA 1 21 LEU QD . . 3.970 2.083 2.024 2.162 . 0 0 "[ . 1 . 2]" 1
234 1 21 LEU HA 1 21 LEU HG . . 3.860 3.328 2.784 3.812 . 0 0 "[ . 1 . 2]" 1
235 1 21 LEU HA 1 22 GLN H . . 3.050 2.562 2.451 2.710 . 0 0 "[ . 1 . 2]" 1
236 1 21 LEU HA 1 23 ALA H . . 4.550 4.512 4.278 4.615 0.065 7 0 "[ . 1 . 2]" 1
237 1 21 LEU HA 1 25 SER H . . 5.390 4.990 4.739 5.400 0.010 12 0 "[ . 1 . 2]" 1
238 1 21 LEU HB2 1 21 LEU HG . . 2.640 2.445 2.342 2.580 . 0 0 "[ . 1 . 2]" 1
239 1 21 LEU HB2 1 22 GLN H . . 4.300 3.511 3.310 3.805 . 0 0 "[ . 1 . 2]" 1
240 1 21 LEU HB2 1 24 GLU H . . 5.300 3.253 2.935 3.795 . 0 0 "[ . 1 . 2]" 1
241 1 21 LEU HB2 1 34 CYS QB . . 3.660 2.818 2.201 3.297 . 0 0 "[ . 1 . 2]" 1
242 1 21 LEU HB3 1 22 GLN H . . 4.060 2.178 1.984 2.427 . 0 0 "[ . 1 . 2]" 1
243 1 21 LEU HB3 1 22 GLN HA . . 4.480 4.487 4.284 4.534 0.054 5 0 "[ . 1 . 2]" 1
244 1 21 LEU HB3 1 23 ALA H . . 3.410 3.039 2.653 3.402 . 0 0 "[ . 1 . 2]" 1
245 1 21 LEU HB3 1 24 GLU H . . 3.270 2.458 2.308 2.580 . 0 0 "[ . 1 . 2]" 1
246 1 21 LEU HB3 1 24 GLU HA . . 5.190 4.962 4.464 5.224 0.034 12 0 "[ . 1 . 2]" 1
247 1 21 LEU HB3 1 24 GLU QB . . 2.910 2.695 2.182 2.968 0.058 11 0 "[ . 1 . 2]" 1
248 1 21 LEU HB3 1 25 SER H . . 3.810 3.246 2.619 3.845 0.035 12 0 "[ . 1 . 2]" 1
249 1 21 LEU HB3 1 34 CYS QB . . 5.250 4.198 3.686 4.632 . 0 0 "[ . 1 . 2]" 1
250 1 21 LEU QD 1 22 GLN H . . 3.780 3.081 2.678 3.248 . 0 0 "[ . 1 . 2]" 1
251 1 21 LEU QD 1 22 GLN HA . . 5.050 5.157 4.889 5.274 0.224 7 0 "[ . 1 . 2]" 1
252 1 21 LEU QD 1 22 GLN QG . . 3.510 3.865 3.508 4.136 0.626 1 4 "[+ * .- 1 *. 2]" 1
253 1 21 LEU QD 1 23 ALA H . . 4.240 3.881 3.343 4.106 . 0 0 "[ . 1 . 2]" 1
254 1 21 LEU QD 1 24 GLU H . . 3.790 3.457 3.141 4.016 0.226 18 0 "[ . 1 . 2]" 1
255 1 21 LEU QD 1 24 GLU QB . . 3.400 2.460 1.986 3.281 . 0 0 "[ . 1 . 2]" 1
256 1 21 LEU HG 1 22 GLN H . . 4.610 4.580 4.261 4.711 0.101 7 0 "[ . 1 . 2]" 1
257 1 21 LEU HG 1 24 GLU H . . 5.090 4.676 3.846 5.253 0.163 5 0 "[ . 1 . 2]" 1
258 1 21 LEU HG 1 34 CYS H . . 5.500 5.045 4.298 5.547 0.047 18 0 "[ . 1 . 2]" 1
259 1 21 LEU HG 1 34 CYS QB . . 3.560 3.375 2.679 3.646 0.086 7 0 "[ . 1 . 2]" 1
260 1 22 GLN H 1 22 GLN HB2 . . 3.950 3.796 3.714 3.853 . 0 0 "[ . 1 . 2]" 1
261 1 22 GLN H 1 22 GLN HB3 . . 3.040 3.035 2.884 3.119 0.079 7 0 "[ . 1 . 2]" 1
262 1 22 GLN H 1 22 GLN QG . . 3.390 2.210 2.076 2.313 . 0 0 "[ . 1 . 2]" 1
263 1 22 GLN H 1 23 ALA H . . 3.380 2.054 1.948 2.208 . 0 0 "[ . 1 . 2]" 1
264 1 22 GLN HA 1 22 GLN QG . . 3.880 3.395 3.375 3.444 . 0 0 "[ . 1 . 2]" 1
265 1 22 GLN HA 1 24 GLU H . . 4.670 4.601 4.149 4.739 0.069 13 0 "[ . 1 . 2]" 1
266 1 22 GLN HA 1 25 SER H . . 4.120 3.907 3.508 4.197 0.077 16 0 "[ . 1 . 2]" 1
267 1 22 GLN HA 1 26 ALA H . . 5.200 4.748 4.022 5.245 0.045 12 0 "[ . 1 . 2]" 1
268 1 22 GLN HB3 1 22 GLN QG . . 2.550 2.379 2.346 2.416 . 0 0 "[ . 1 . 2]" 1
269 1 22 GLN HB3 1 23 ALA H . . 3.980 4.036 3.972 4.116 0.136 18 0 "[ . 1 . 2]" 1
270 1 22 GLN QG 1 23 ALA H . . 3.320 2.329 2.132 2.659 . 0 0 "[ . 1 . 2]" 1
271 1 22 GLN QG 1 23 ALA MB . . 3.860 2.899 2.661 3.087 . 0 0 "[ . 1 . 2]" 1
272 1 23 ALA H 1 23 ALA MB . . 2.520 2.297 2.213 2.457 . 0 0 "[ . 1 . 2]" 1
273 1 23 ALA H 1 24 GLU H . . 3.210 2.373 1.898 2.653 . 0 0 "[ . 1 . 2]" 1
274 1 23 ALA H 1 24 GLU HA . . 5.500 5.072 4.702 5.307 . 0 0 "[ . 1 . 2]" 1
275 1 23 ALA HA 1 25 SER H . . 4.720 4.414 4.121 4.722 0.002 4 0 "[ . 1 . 2]" 1
276 1 23 ALA MB 1 24 GLU HA . . 4.670 4.025 3.814 4.348 . 0 0 "[ . 1 . 2]" 1
277 1 24 GLU H 1 24 GLU HB2 . . 3.510 2.369 2.211 2.690 . 0 0 "[ . 1 . 2]" 1
278 1 24 GLU H 1 24 GLU QB . . 2.890 2.270 2.176 2.496 . 0 0 "[ . 1 . 2]" 1
279 1 24 GLU H 1 24 GLU HB3 . . 3.510 3.175 2.513 3.617 0.107 18 0 "[ . 1 . 2]" 1
280 1 24 GLU H 1 25 SER H . . 3.050 2.338 1.911 2.571 . 0 0 "[ . 1 . 2]" 1
281 1 24 GLU HA 1 26 ALA H . . 4.980 3.947 3.209 4.632 . 0 0 "[ . 1 . 2]" 1
282 1 24 GLU HA 1 27 SER H . . 4.510 3.173 2.880 3.983 . 0 0 "[ . 1 . 2]" 1
283 1 24 GLU QB 1 25 SER H . . 3.830 3.089 2.807 3.362 . 0 0 "[ . 1 . 2]" 1
284 1 24 GLU QB 1 34 CYS QB . . 3.530 2.613 2.071 3.265 . 0 0 "[ . 1 . 2]" 1
285 1 25 SER H 1 26 ALA H . . 3.720 2.581 2.408 2.805 . 0 0 "[ . 1 . 2]" 1
286 1 25 SER H 1 33 LYS HA . . 5.390 4.943 4.566 5.451 0.061 10 0 "[ . 1 . 2]" 1
287 1 25 SER H 1 34 CYS QB . . 4.310 4.015 3.627 4.351 0.041 16 0 "[ . 1 . 2]" 1
288 1 25 SER HA 1 28 CYS H . . 4.700 3.778 3.180 4.722 0.022 12 0 "[ . 1 . 2]" 1
289 1 25 SER HA 1 33 LYS HA . . 3.900 2.390 2.084 2.936 . 0 0 "[ . 1 . 2]" 1
290 1 25 SER HA 1 34 CYS H . . 3.330 2.703 1.992 3.347 0.017 19 0 "[ . 1 . 2]" 1
291 1 25 SER HA 1 34 CYS QB . . 3.430 3.224 2.530 3.506 0.076 11 0 "[ . 1 . 2]" 1
292 1 26 ALA H 1 26 ALA MB . . 2.820 2.213 2.165 2.419 . 0 0 "[ . 1 . 2]" 1
293 1 26 ALA H 1 27 SER H . . 3.400 2.626 2.116 2.800 . 0 0 "[ . 1 . 2]" 1
294 1 26 ALA MB 1 27 SER H . . 3.600 3.055 2.737 3.561 . 0 0 "[ . 1 . 2]" 1
295 1 26 ALA MB 1 28 CYS H . . 5.100 4.740 4.554 5.132 0.032 12 0 "[ . 1 . 2]" 1
296 1 27 SER H 1 27 SER QB . . 3.370 2.308 2.181 2.512 . 0 0 "[ . 1 . 2]" 1
297 1 27 SER H 1 28 CYS QB . . 5.340 4.428 3.509 4.963 . 0 0 "[ . 1 . 2]" 1
298 1 27 SER HA 1 29 GLY H . . 5.370 4.109 3.607 4.936 . 0 0 "[ . 1 . 2]" 1
299 1 27 SER QB 1 28 CYS H . . 3.750 2.792 2.456 3.690 . 0 0 "[ . 1 . 2]" 1
300 1 27 SER HB2 1 28 CYS H . . 4.420 3.669 2.832 4.465 0.045 3 0 "[ . 1 . 2]" 1
301 1 27 SER HB3 1 28 CYS H . . 4.420 3.159 2.484 4.086 . 0 0 "[ . 1 . 2]" 1
302 1 28 CYS H 1 28 CYS HB2 . . 3.630 2.288 2.074 2.456 . 0 0 "[ . 1 . 2]" 1
303 1 28 CYS H 1 28 CYS QB . . 2.860 2.257 2.057 2.414 . 0 0 "[ . 1 . 2]" 1
304 1 28 CYS H 1 28 CYS HB3 . . 3.630 3.483 3.080 3.600 . 0 0 "[ . 1 . 2]" 1
305 1 28 CYS H 1 29 GLY H . . 3.290 2.559 2.082 2.735 . 0 0 "[ . 1 . 2]" 1
306 1 28 CYS H 1 32 GLN QB . . 5.340 4.795 3.923 5.399 0.059 9 0 "[ . 1 . 2]" 1
307 1 28 CYS QB 1 29 GLY H . . 3.490 3.005 2.185 3.436 . 0 0 "[ . 1 . 2]" 1
308 1 28 CYS QB 1 32 GLN H . . 4.720 4.174 3.581 4.849 0.129 3 0 "[ . 1 . 2]" 1
309 1 28 CYS QB 1 32 GLN QB . . 2.860 2.142 2.017 2.605 . 0 0 "[ . 1 . 2]" 1
310 1 28 CYS QB 1 32 GLN QG . . 3.930 3.382 2.040 4.018 0.088 8 0 "[ . 1 . 2]" 1
311 1 28 CYS QB 1 33 LYS H . . 4.180 3.875 3.226 4.397 0.217 12 0 "[ . 1 . 2]" 1
312 1 28 CYS HB2 1 29 GLY H . . 3.970 3.189 2.246 4.024 0.054 12 0 "[ . 1 . 2]" 1
313 1 28 CYS HB2 1 32 GLN H . . 5.470 4.793 4.022 5.541 0.071 12 0 "[ . 1 . 2]" 1
314 1 28 CYS HB2 1 32 GLN HB2 . . 4.550 3.148 2.560 3.848 . 0 0 "[ . 1 . 2]" 1
315 1 28 CYS HB2 1 32 GLN HB3 . . 4.550 3.735 3.125 4.618 0.068 9 0 "[ . 1 . 2]" 1
316 1 28 CYS HB2 1 33 LYS H . . 4.980 4.362 3.626 4.850 . 0 0 "[ . 1 . 2]" 1
317 1 28 CYS HB3 1 29 GLY H . . 3.970 3.792 2.994 4.065 0.095 14 0 "[ . 1 . 2]" 1
318 1 28 CYS HB3 1 32 GLN H . . 5.470 4.672 3.998 5.482 0.012 19 0 "[ . 1 . 2]" 1
319 1 28 CYS HB3 1 32 GLN HB2 . . 4.550 2.385 2.100 3.034 . 0 0 "[ . 1 . 2]" 1
320 1 28 CYS HB3 1 32 GLN HB3 . . 4.550 2.864 2.176 4.188 . 0 0 "[ . 1 . 2]" 1
321 1 28 CYS HB3 1 33 LYS H . . 4.980 4.368 3.615 5.032 0.052 12 0 "[ . 1 . 2]" 1
322 1 29 GLY H 1 29 GLY QA . . 2.580 2.321 2.218 2.483 . 0 0 "[ . 1 . 2]" 1
323 1 29 GLY H 1 30 LYS H . . 4.470 4.357 3.785 4.478 0.008 1 0 "[ . 1 . 2]" 1
324 1 29 GLY QA 1 30 LYS H . . 2.700 2.181 2.063 2.291 . 0 0 "[ . 1 . 2]" 1
325 1 29 GLY HA2 1 30 LYS H . . 3.230 2.831 2.329 3.324 0.094 11 0 "[ . 1 . 2]" 1
326 1 29 GLY HA3 1 30 LYS H . . 3.230 2.379 2.084 2.822 . 0 0 "[ . 1 . 2]" 1
327 1 30 LYS H 1 30 LYS HB2 . . 3.770 2.911 2.260 3.850 0.080 14 0 "[ . 1 . 2]" 1
328 1 30 LYS H 1 30 LYS QB . . 3.040 2.554 2.156 3.119 0.079 11 0 "[ . 1 . 2]" 1
329 1 30 LYS H 1 30 LYS HB3 . . 3.770 3.208 2.467 3.808 0.038 19 0 "[ . 1 . 2]" 1
330 1 30 LYS H 1 30 LYS HG2 . . 5.460 3.423 2.011 4.665 . 0 0 "[ . 1 . 2]" 1
331 1 30 LYS H 1 30 LYS QG . . 4.700 3.006 1.986 4.044 . 0 0 "[ . 1 . 2]" 1
332 1 30 LYS H 1 30 LYS HG3 . . 5.460 3.649 2.101 4.494 . 0 0 "[ . 1 . 2]" 1
333 1 30 LYS H 1 31 GLY H . . 4.620 4.329 2.526 4.626 0.006 6 0 "[ . 1 . 2]" 1
334 1 30 LYS HA 1 30 LYS QG . . 3.680 2.831 2.305 3.522 . 0 0 "[ . 1 . 2]" 1
335 1 30 LYS HA 1 31 GLY H . . 2.820 2.227 2.095 2.861 0.041 12 0 "[ . 1 . 2]" 1
336 1 30 LYS HA 1 32 GLN H . . 4.620 3.538 3.170 3.825 . 0 0 "[ . 1 . 2]" 1
337 1 30 LYS QB 1 31 GLY H . . 4.340 3.294 2.535 4.046 . 0 0 "[ . 1 . 2]" 1
338 1 30 LYS QG 1 31 GLY H . . 4.570 3.957 2.984 4.631 0.061 5 0 "[ . 1 . 2]" 1
339 1 31 GLY H 1 32 GLN H . . 3.350 2.463 1.908 2.976 . 0 0 "[ . 1 . 2]" 1
340 1 32 GLN H 1 32 GLN HB2 . . 4.140 2.901 2.548 3.810 . 0 0 "[ . 1 . 2]" 1
341 1 32 GLN H 1 32 GLN QB . . 3.490 2.712 2.507 3.233 . 0 0 "[ . 1 . 2]" 1
342 1 32 GLN H 1 32 GLN HB3 . . 4.140 3.678 2.852 3.853 . 0 0 "[ . 1 . 2]" 1
343 1 32 GLN H 1 32 GLN QG . . 3.980 3.032 2.016 3.876 . 0 0 "[ . 1 . 2]" 1
344 1 32 GLN HA 1 32 GLN HG2 . . 4.120 3.146 2.406 4.194 0.074 19 0 "[ . 1 . 2]" 1
345 1 32 GLN HA 1 32 GLN QG . . 3.280 2.758 2.332 3.441 0.161 19 0 "[ . 1 . 2]" 1
346 1 32 GLN HA 1 32 GLN HG3 . . 4.120 3.296 2.526 3.910 . 0 0 "[ . 1 . 2]" 1
347 1 32 GLN HA 1 33 LYS H . . 3.300 2.412 2.292 2.531 . 0 0 "[ . 1 . 2]" 1
348 1 32 GLN QB 1 33 LYS H . . 3.400 2.330 2.116 2.547 . 0 0 "[ . 1 . 2]" 1
349 1 32 GLN QG 1 33 LYS H . . 5.050 3.917 3.199 4.410 . 0 0 "[ . 1 . 2]" 1
350 1 33 LYS H 1 33 LYS QE . . 4.880 4.310 3.688 4.922 0.042 19 0 "[ . 1 . 2]" 1
351 1 33 LYS H 1 33 LYS QG . . 3.030 2.501 2.243 3.003 . 0 0 "[ . 1 . 2]" 1
352 1 33 LYS H 1 33 LYS QZ . . 5.500 5.173 4.568 5.621 0.121 5 0 "[ . 1 . 2]" 1
353 1 33 LYS HA 1 34 CYS H . . 3.400 2.475 2.228 2.672 . 0 0 "[ . 1 . 2]" 1
354 1 33 LYS QE 1 33 LYS QG . . 2.810 2.150 2.021 2.347 . 0 0 "[ . 1 . 2]" 1
355 1 33 LYS HE2 1 33 LYS HG2 . . 3.820 2.772 2.146 3.734 . 0 0 "[ . 1 . 2]" 1
356 1 33 LYS HE2 1 33 LYS HG3 . . 3.820 3.021 2.345 3.776 . 0 0 "[ . 1 . 2]" 1
357 1 33 LYS HE3 1 33 LYS HG2 . . 3.820 3.078 2.380 3.714 . 0 0 "[ . 1 . 2]" 1
358 1 33 LYS HE3 1 33 LYS HG3 . . 3.820 2.846 2.176 3.605 . 0 0 "[ . 1 . 2]" 1
359 1 33 LYS QG 1 33 LYS QZ . . 3.910 2.745 1.986 3.328 . 0 0 "[ . 1 . 2]" 1
360 1 33 LYS QG 1 34 CYS H . . 4.670 3.920 3.379 4.368 . 0 0 "[ . 1 . 2]" 1
361 1 33 LYS HG2 1 33 LYS QZ . . 4.630 3.179 2.060 3.842 . 0 0 "[ . 1 . 2]" 1
362 1 33 LYS HG3 1 33 LYS QZ . . 4.630 3.240 2.014 3.896 . 0 0 "[ . 1 . 2]" 1
363 1 34 CYS H 1 34 CYS QB . . 3.170 2.380 2.164 2.674 . 0 0 "[ . 1 . 2]" 1
364 1 34 CYS HA 1 35 CYS H . . 2.830 2.238 2.080 2.459 . 0 0 "[ . 1 . 2]" 1
365 1 35 CYS H 1 35 CYS QB . . 2.970 2.405 2.131 2.832 . 0 0 "[ . 1 . 2]" 1
366 1 35 CYS HA 1 36 VAL H . . 2.790 2.292 2.084 2.663 . 0 0 "[ . 1 . 2]" 1
367 1 35 CYS QB 1 36 VAL H . . 4.210 3.236 2.034 3.788 . 0 0 "[ . 1 . 2]" 1
368 1 36 VAL H 1 36 VAL HB . . 3.730 3.659 3.565 3.809 0.079 12 0 "[ . 1 . 2]" 1
369 1 36 VAL H 1 36 VAL QG . . 3.130 1.982 1.841 2.329 . 0 0 "[ . 1 . 2]" 1
370 1 36 VAL HA 1 37 TRP H . . 2.920 2.371 2.086 2.723 . 0 0 "[ . 1 . 2]" 1
371 1 36 VAL HA 1 37 TRP HD1 . . 5.500 5.093 3.038 5.614 0.114 4 0 "[ . 1 . 2]" 1
372 1 36 VAL HB 1 37 TRP H . . 3.500 2.468 2.021 3.135 . 0 0 "[ . 1 . 2]" 1
373 1 36 VAL HB 1 37 TRP HD1 . . 4.840 4.718 4.008 4.911 0.071 13 0 "[ . 1 . 2]" 1
374 1 36 VAL HB 1 37 TRP HE1 . . 5.500 5.438 4.725 5.602 0.102 18 0 "[ . 1 . 2]" 1
375 1 36 VAL QG 1 37 TRP H . . 4.250 3.153 2.656 3.502 . 0 0 "[ . 1 . 2]" 1
376 1 36 VAL QG 1 37 TRP HD1 . . 5.440 4.880 4.309 5.116 . 0 0 "[ . 1 . 2]" 1
377 1 36 VAL QG 1 38 LEU H . . 4.640 3.113 2.260 4.027 . 0 0 "[ . 1 . 2]" 1
378 1 37 TRP H 1 37 TRP HB2 . . 3.930 3.506 2.525 3.728 . 0 0 "[ . 1 . 2]" 1
379 1 37 TRP H 1 37 TRP QB . . 3.360 2.829 2.474 3.184 . 0 0 "[ . 1 . 2]" 1
380 1 37 TRP H 1 37 TRP HB3 . . 3.930 3.072 2.635 3.552 . 0 0 "[ . 1 . 2]" 1
381 1 37 TRP H 1 37 TRP HD1 . . 4.100 3.321 2.462 3.804 . 0 0 "[ . 1 . 2]" 1
382 1 37 TRP H 1 37 TRP HE3 . . 4.470 3.834 2.967 4.585 0.115 11 0 "[ . 1 . 2]" 1
383 1 37 TRP H 1 38 LEU H . . 3.720 2.324 1.840 3.022 . 0 0 "[ . 1 . 2]" 1
384 1 37 TRP HA 1 37 TRP HD1 . . 4.660 4.349 4.089 4.612 . 0 0 "[ . 1 . 2]" 1
385 1 37 TRP QB 1 37 TRP HD1 . . 3.310 2.735 2.481 2.882 . 0 0 "[ . 1 . 2]" 1
386 1 37 TRP QB 1 37 TRP HE3 . . 3.230 2.555 2.428 2.937 . 0 0 "[ . 1 . 2]" 1
387 1 37 TRP QB 1 38 LEU H . . 4.180 3.474 2.249 3.843 . 0 0 "[ . 1 . 2]" 1
388 1 37 TRP HB2 1 38 LEU H . . 5.030 3.734 2.282 4.205 . 0 0 "[ . 1 . 2]" 1
389 1 37 TRP HB3 1 38 LEU H . . 5.030 4.192 3.394 4.446 . 0 0 "[ . 1 . 2]" 1
390 1 37 TRP HD1 1 38 LEU H . . 4.510 3.231 2.241 4.552 0.042 8 0 "[ . 1 . 2]" 1
391 1 37 TRP HD1 1 38 LEU QD . . 5.440 3.978 2.137 6.388 0.948 20 1 "[ . 1 . +]" 1
392 1 37 TRP HE3 1 38 LEU H . . 5.500 5.147 2.583 5.593 0.093 17 0 "[ . 1 . 2]" 1
393 1 38 LEU H 1 38 LEU HB2 . . 3.720 2.883 2.318 3.687 . 0 0 "[ . 1 . 2]" 1
394 1 38 LEU H 1 38 LEU HB3 . . 3.720 3.172 2.396 3.849 0.129 6 0 "[ . 1 . 2]" 1
395 1 38 LEU H 1 38 LEU MD1 . . 5.290 3.969 2.888 4.871 . 0 0 "[ . 1 . 2]" 1
396 1 38 LEU H 1 38 LEU QD . . 4.310 3.303 1.996 4.113 . 0 0 "[ . 1 . 2]" 1
397 1 38 LEU H 1 38 LEU MD2 . . 5.290 3.717 2.003 4.796 . 0 0 "[ . 1 . 2]" 1
398 1 38 LEU HA 1 38 LEU QD . . 3.440 2.605 2.016 3.482 0.042 13 0 "[ . 1 . 2]" 1
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