NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388820 |
1nbj   |
4461 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nbj
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 391
_Distance_constraint_stats_list.Viol_count 885
_Distance_constraint_stats_list.Viol_total 1872.285
_Distance_constraint_stats_list.Viol_max 0.398
_Distance_constraint_stats_list.Viol_rms 0.0439
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0120
_Distance_constraint_stats_list.Viol_average_violations_only 0.1058
_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 CYS 7.314 0.278 5 0 "[ . 1 . 2]"
1 2 ALA 11.716 0.278 5 0 "[ . 1 . 2]"
1 3 GLU 5.022 0.171 8 0 "[ . 1 . 2]"
1 4 SER 1.603 0.146 15 0 "[ . 1 . 2]"
1 5 CYS 7.361 0.233 11 0 "[ . 1 . 2]"
1 6 VAL 7.061 0.205 5 0 "[ . 1 . 2]"
1 7 TYR 0.308 0.083 5 0 "[ . 1 . 2]"
1 8 ILE 3.410 0.248 12 0 "[ . 1 . 2]"
1 9 PRO 4.857 0.252 16 0 "[ . 1 . 2]"
1 10 CYS 10.066 0.284 16 0 "[ . 1 . 2]"
1 11 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 VAL 6.530 0.284 16 0 "[ . 1 . 2]"
1 13 THR 3.457 0.318 9 0 "[ . 1 . 2]"
1 14 ALA 5.462 0.289 14 0 "[ . 1 . 2]"
1 15 LEU 6.526 0.359 11 0 "[ . 1 . 2]"
1 16 LEU 23.040 0.359 11 0 "[ . 1 . 2]"
1 17 GLY 4.277 0.205 2 0 "[ . 1 . 2]"
1 18 CYS 14.614 0.398 5 0 "[ . 1 . 2]"
1 19 SER 5.933 0.254 20 0 "[ . 1 . 2]"
1 20 CYS 3.071 0.206 8 0 "[ . 1 . 2]"
1 21 SER 1.522 0.267 5 0 "[ . 1 . 2]"
1 22 ASN 1.407 0.167 17 0 "[ . 1 . 2]"
1 23 ARG 3.744 0.267 5 0 "[ . 1 . 2]"
1 24 VAL 8.919 0.238 15 0 "[ . 1 . 2]"
1 25 CYS 5.466 0.235 15 0 "[ . 1 . 2]"
1 26 TYR 5.945 0.296 12 0 "[ . 1 . 2]"
1 27 ASN 13.016 0.398 5 0 "[ . 1 . 2]"
1 28 GLY 7.137 0.296 12 0 "[ . 1 . 2]"
1 29 ILE 3.921 0.235 18 0 "[ . 1 . 2]"
1 30 PRO 4.522 0.289 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 1 CYS HA 1 2 ALA H 2.625 . 3.450 2.377 2.300 2.471 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HA 1 2 ALA MB 4.040 . 6.280 3.957 3.901 4.012 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS HA 1 13 THR MG 4.165 . 6.530 3.253 3.042 3.397 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS HB2 1 2 ALA H 2.660 . 3.520 3.744 3.678 3.798 0.278 5 0 "[ . 1 . 2]" 1
5 1 1 CYS HB2 1 2 ALA HA 3.310 . 5.120 5.115 4.877 5.254 0.134 10 0 "[ . 1 . 2]" 1
6 1 1 CYS HB2 1 2 ALA MB 4.165 . 6.530 5.254 5.118 5.352 . 0 0 "[ . 1 . 2]" 1
7 1 1 CYS HB2 1 3 GLU HB2 3.650 . 5.500 3.829 3.510 3.998 . 0 0 "[ . 1 . 2]" 1
8 1 1 CYS HB2 1 3 GLU HB3 3.650 . 5.500 5.415 5.107 5.549 0.049 5 0 "[ . 1 . 2]" 1
9 1 1 CYS HB2 1 13 THR HB 3.060 . 4.320 3.368 3.066 3.941 . 0 0 "[ . 1 . 2]" 1
10 1 1 CYS HB2 1 13 THR MG 3.465 . 5.130 3.093 2.771 3.234 . 0 0 "[ . 1 . 2]" 1
11 1 1 CYS HB2 1 18 CYS HB2 3.650 . 5.500 3.894 3.502 4.542 . 0 0 "[ . 1 . 2]" 1
12 1 1 CYS HB2 1 18 CYS HB3 3.030 . 4.260 3.182 2.986 3.467 . 0 0 "[ . 1 . 2]" 1
13 1 1 CYS HB3 1 2 ALA H 2.440 . 3.080 2.542 2.349 2.787 . 0 0 "[ . 1 . 2]" 1
14 1 1 CYS HB3 1 2 ALA HA 3.170 . 4.840 4.668 4.436 4.960 0.120 9 0 "[ . 1 . 2]" 1
15 1 1 CYS HB3 1 2 ALA MB 4.165 . 6.530 4.293 4.129 4.491 . 0 0 "[ . 1 . 2]" 1
16 1 1 CYS HB3 1 3 GLU HB2 3.650 . 5.500 3.447 3.165 3.770 . 0 0 "[ . 1 . 2]" 1
17 1 1 CYS HB3 1 3 GLU HB3 3.650 . 5.500 5.194 4.897 5.522 0.022 3 0 "[ . 1 . 2]" 1
18 1 1 CYS HB3 1 13 THR HA 3.650 . 5.500 4.383 4.112 4.655 . 0 0 "[ . 1 . 2]" 1
19 1 1 CYS HB3 1 13 THR HB 2.830 . 3.860 2.480 2.260 2.671 . 0 0 "[ . 1 . 2]" 1
20 1 1 CYS HB3 1 13 THR MG 3.235 . 4.670 1.799 1.756 1.906 0.044 12 0 "[ . 1 . 2]" 1
21 1 1 CYS HB3 1 18 CYS HB2 3.650 . 5.500 3.924 3.815 4.031 . 0 0 "[ . 1 . 2]" 1
22 1 1 CYS HB3 1 18 CYS HB3 3.590 . 5.380 3.889 3.570 4.199 . 0 0 "[ . 1 . 2]" 1
23 1 1 CYS HB3 1 25 CYS HB2 2.690 . 3.580 3.071 2.879 3.271 . 0 0 "[ . 1 . 2]" 1
24 1 1 CYS HB3 1 25 CYS HB3 3.170 . 4.540 3.768 3.426 4.165 . 0 0 "[ . 1 . 2]" 1
25 1 2 ALA H 1 3 GLU H 2.470 . 3.140 3.231 3.103 3.311 0.171 8 0 "[ . 1 . 2]" 1
26 1 2 ALA H 1 3 GLU HG2 3.650 . 5.500 5.553 5.526 5.611 0.111 1 0 "[ . 1 . 2]" 1
27 1 2 ALA H 1 3 GLU HG3 3.650 . 5.500 4.039 3.981 4.075 . 0 0 "[ . 1 . 2]" 1
28 1 2 ALA H 1 12 VAL MG1 4.165 . 6.530 5.950 5.613 6.358 . 0 0 "[ . 1 . 2]" 1
29 1 2 ALA H 1 12 VAL MG2 4.165 . 6.530 6.630 6.611 6.670 0.140 1 0 "[ . 1 . 2]" 1
30 1 2 ALA H 1 13 THR MG 3.575 . 5.350 2.414 2.288 2.543 . 0 0 "[ . 1 . 2]" 1
31 1 2 ALA H 1 29 ILE MD 4.165 . 6.530 6.211 5.195 6.557 0.027 20 0 "[ . 1 . 2]" 1
32 1 2 ALA HA 1 3 GLU H 2.380 . 2.960 2.730 2.689 2.772 . 0 0 "[ . 1 . 2]" 1
33 1 3 GLU H 1 4 SER H 2.985 . 4.170 4.249 4.194 4.316 0.146 15 0 "[ . 1 . 2]" 1
34 1 3 GLU H 1 13 THR MG 3.915 . 6.030 3.255 2.971 3.714 . 0 0 "[ . 1 . 2]" 1
35 1 3 GLU H 1 25 CYS H 3.140 . 4.480 3.992 3.858 4.141 . 0 0 "[ . 1 . 2]" 1
36 1 3 GLU HA 1 4 SER H 2.240 . 2.680 2.171 2.140 2.256 . 0 0 "[ . 1 . 2]" 1
37 1 3 GLU HA 1 13 THR MG 3.870 . 5.940 4.260 3.957 4.899 . 0 0 "[ . 1 . 2]" 1
38 1 3 GLU HB2 1 4 SER H 3.030 . 4.260 4.132 3.946 4.221 . 0 0 "[ . 1 . 2]" 1
39 1 3 GLU HB2 1 13 THR HG1 3.400 . 5.000 2.427 2.243 2.743 . 0 0 "[ . 1 . 2]" 1
40 1 3 GLU HB2 1 13 THR MG 3.155 . 4.510 2.335 1.810 3.149 . 0 0 "[ . 1 . 2]" 1
41 1 3 GLU HB2 1 25 CYS HB2 2.890 . 3.980 2.782 2.669 2.878 . 0 0 "[ . 1 . 2]" 1
42 1 3 GLU HB3 1 4 SER H 2.860 . 3.920 3.009 2.718 3.149 . 0 0 "[ . 1 . 2]" 1
43 1 3 GLU HB3 1 13 THR HG1 3.650 . 5.500 3.401 3.119 3.763 . 0 0 "[ . 1 . 2]" 1
44 1 3 GLU HB3 1 13 THR MG 3.080 . 4.360 3.769 3.342 4.498 0.138 9 0 "[ . 1 . 2]" 1
45 1 3 GLU HB3 1 25 CYS HB2 3.435 . 5.070 3.944 3.823 4.097 . 0 0 "[ . 1 . 2]" 1
46 1 3 GLU QG 1 4 SER H 3.345 . 4.890 3.791 3.696 3.889 . 0 0 "[ . 1 . 2]" 1
47 1 3 GLU QG 1 13 THR HG1 4.090 . 6.380 3.083 2.836 3.348 . 0 0 "[ . 1 . 2]" 1
48 1 3 GLU QG 1 13 THR MG 4.600 . 7.400 2.174 1.998 2.701 . 0 0 "[ . 1 . 2]" 1
49 1 3 GLU QG 1 14 ALA MB 4.355 . 6.910 6.241 6.059 6.466 . 0 0 "[ . 1 . 2]" 1
50 1 3 GLU HG2 1 10 CYS HA 3.650 . 5.500 4.930 4.765 5.150 . 0 0 "[ . 1 . 2]" 1
51 1 3 GLU HG3 1 10 CYS HA 3.650 . 5.500 5.222 5.086 5.360 . 0 0 "[ . 1 . 2]" 1
52 1 4 SER H 1 5 CYS H 3.170 . 4.540 4.327 4.258 4.386 . 0 0 "[ . 1 . 2]" 1
53 1 4 SER H 1 13 THR MG 4.165 . 6.530 5.746 5.384 6.397 . 0 0 "[ . 1 . 2]" 1
54 1 4 SER HA 1 5 CYS H 2.270 . 2.740 2.151 2.121 2.193 . 0 0 "[ . 1 . 2]" 1
55 1 4 SER HA 1 25 CYS H 2.520 . 3.240 2.713 2.344 2.956 . 0 0 "[ . 1 . 2]" 1
56 1 4 SER QB 1 5 CYS H 2.625 . 3.450 3.217 3.147 3.298 . 0 0 "[ . 1 . 2]" 1
57 1 4 SER QB 1 6 VAL H 3.000 . 4.040 2.523 2.449 2.634 . 0 0 "[ . 1 . 2]" 1
58 1 4 SER QB 1 6 VAL MG1 5.725 . 9.650 4.268 4.224 4.387 . 0 0 "[ . 1 . 2]" 1
59 1 4 SER QB 1 6 VAL QG 4.835 . 7.870 1.877 1.794 2.102 0.006 12 0 "[ . 1 . 2]" 1
60 1 4 SER QB 1 6 VAL MG2 5.725 . 9.650 1.879 1.796 2.106 0.004 12 0 "[ . 1 . 2]" 1
61 1 4 SER QB 1 24 VAL HA 3.650 . 5.500 3.247 2.986 3.423 . 0 0 "[ . 1 . 2]" 1
62 1 5 CYS H 1 6 VAL H 2.660 . 3.520 2.522 2.448 2.629 . 0 0 "[ . 1 . 2]" 1
63 1 5 CYS H 1 6 VAL HA 3.200 . 4.600 4.685 4.587 4.771 0.171 15 0 "[ . 1 . 2]" 1
64 1 5 CYS H 1 6 VAL MG1 4.165 . 6.530 5.713 5.663 5.790 . 0 0 "[ . 1 . 2]" 1
65 1 5 CYS H 1 6 VAL QG 3.735 . 5.670 3.359 3.277 3.503 . 0 0 "[ . 1 . 2]" 1
66 1 5 CYS H 1 6 VAL MG2 4.165 . 6.530 3.383 3.297 3.532 . 0 0 "[ . 1 . 2]" 1
67 1 5 CYS H 1 20 CYS QB 3.825 . 5.850 5.016 4.929 5.185 . 0 0 "[ . 1 . 2]" 1
68 1 5 CYS H 1 23 ARG HA 3.650 . 5.500 3.792 3.620 4.079 . 0 0 "[ . 1 . 2]" 1
69 1 5 CYS H 1 23 ARG HB2 3.650 . 5.500 5.433 5.242 5.569 0.069 5 0 "[ . 1 . 2]" 1
70 1 5 CYS HA 1 6 VAL H 2.455 . 3.110 3.166 3.067 3.241 0.131 15 0 "[ . 1 . 2]" 1
71 1 5 CYS HA 1 6 VAL HA 3.355 . 4.910 4.985 4.954 5.000 0.090 8 0 "[ . 1 . 2]" 1
72 1 5 CYS HA 1 6 VAL QG 4.945 . 8.090 4.393 4.332 4.520 . 0 0 "[ . 1 . 2]" 1
73 1 5 CYS HA 1 7 TYR H 2.905 . 4.010 3.768 3.698 3.862 . 0 0 "[ . 1 . 2]" 1
74 1 5 CYS HA 1 8 ILE H 2.815 . 3.830 2.862 2.807 2.921 . 0 0 "[ . 1 . 2]" 1
75 1 5 CYS HA 1 8 ILE HG12 3.650 . 5.500 4.458 4.011 4.879 . 0 0 "[ . 1 . 2]" 1
76 1 5 CYS HA 1 8 ILE HG13 3.650 . 5.500 3.395 2.944 3.851 . 0 0 "[ . 1 . 2]" 1
77 1 5 CYS HA 1 10 CYS H 3.075 . 4.350 4.386 4.012 4.583 0.233 11 0 "[ . 1 . 2]" 1
78 1 5 CYS HB2 1 6 VAL H 3.255 . 4.710 4.252 4.160 4.308 . 0 0 "[ . 1 . 2]" 1
79 1 5 CYS HB2 1 9 PRO HA 2.535 . 3.270 2.786 2.474 3.051 . 0 0 "[ . 1 . 2]" 1
80 1 5 CYS HB2 1 10 CYS H 3.385 . 4.970 3.911 3.594 4.041 . 0 0 "[ . 1 . 2]" 1
81 1 5 CYS HB2 1 10 CYS HA 3.650 . 5.500 5.503 5.178 5.572 0.072 8 0 "[ . 1 . 2]" 1
82 1 5 CYS HB2 1 20 CYS HA 3.140 . 4.480 4.435 4.166 4.530 0.050 1 0 "[ . 1 . 2]" 1
83 1 5 CYS HB2 1 20 CYS QB 3.640 . 5.480 3.091 2.897 3.501 . 0 0 "[ . 1 . 2]" 1
84 1 5 CYS HB3 1 6 VAL H 3.115 . 4.430 4.468 4.418 4.500 0.070 9 0 "[ . 1 . 2]" 1
85 1 5 CYS HB3 1 9 PRO HA 2.750 . 3.700 2.989 2.486 3.442 . 0 0 "[ . 1 . 2]" 1
86 1 5 CYS HB3 1 10 CYS H 3.260 . 4.720 2.997 2.534 3.220 . 0 0 "[ . 1 . 2]" 1
87 1 5 CYS HB3 1 10 CYS HA 3.650 . 5.500 4.125 4.005 4.321 . 0 0 "[ . 1 . 2]" 1
88 1 5 CYS HB3 1 20 CYS QB 4.090 . 6.380 2.954 2.790 3.286 . 0 0 "[ . 1 . 2]" 1
89 1 6 VAL H 1 7 TYR H 2.710 . 3.620 3.148 3.076 3.223 . 0 0 "[ . 1 . 2]" 1
90 1 6 VAL H 1 8 ILE QG 4.090 . 6.380 4.956 4.448 5.520 . 0 0 "[ . 1 . 2]" 1
91 1 6 VAL H 1 23 ARG HB3 3.650 . 5.500 3.157 2.966 3.553 . 0 0 "[ . 1 . 2]" 1
92 1 6 VAL H 1 23 ARG QG 4.090 . 6.380 4.347 3.752 5.143 . 0 0 "[ . 1 . 2]" 1
93 1 6 VAL HA 1 7 TYR H 2.710 . 3.620 3.565 3.558 3.572 . 0 0 "[ . 1 . 2]" 1
94 1 6 VAL HA 1 8 ILE H 3.385 . 4.970 4.671 4.636 4.723 . 0 0 "[ . 1 . 2]" 1
95 1 6 VAL HA 1 23 ARG HB2 3.650 . 5.500 3.941 3.489 4.852 . 0 0 "[ . 1 . 2]" 1
96 1 6 VAL HA 1 23 ARG HB3 2.985 . 4.170 2.367 1.785 3.162 0.015 11 0 "[ . 1 . 2]" 1
97 1 6 VAL HA 1 23 ARG QD 4.090 . 6.380 3.352 1.715 5.159 0.085 10 0 "[ . 1 . 2]" 1
98 1 6 VAL HA 1 23 ARG QG 3.670 . 5.540 2.464 1.680 3.693 0.120 9 0 "[ . 1 . 2]" 1
99 1 6 VAL HB 1 7 TYR H 2.440 . 3.080 2.479 2.411 2.548 . 0 0 "[ . 1 . 2]" 1
100 1 6 VAL HB 1 7 TYR QD 4.720 . 7.640 2.508 1.910 3.079 . 0 0 "[ . 1 . 2]" 1
101 1 6 VAL HB 1 7 TYR QE 4.715 . 7.630 4.250 3.221 5.056 . 0 0 "[ . 1 . 2]" 1
102 1 6 VAL HB 1 8 ILE H 3.075 . 4.350 4.407 4.234 4.555 0.205 5 0 "[ . 1 . 2]" 1
103 1 6 VAL QG 1 7 TYR H 3.405 . 5.010 3.220 3.172 3.269 . 0 0 "[ . 1 . 2]" 1
104 1 6 VAL QG 1 7 TYR QD 4.805 . 7.810 2.067 1.794 2.673 0.006 10 0 "[ . 1 . 2]" 1
105 1 6 VAL QG 1 7 TYR QE 4.975 . 8.150 2.511 2.249 2.760 . 0 0 "[ . 1 . 2]" 1
106 1 6 VAL QG 1 8 ILE H 4.945 . 8.090 4.451 4.370 4.547 . 0 0 "[ . 1 . 2]" 1
107 1 6 VAL QG 1 23 ARG H 4.945 . 8.090 4.978 4.779 5.234 . 0 0 "[ . 1 . 2]" 1
108 1 6 VAL QG 1 23 ARG HA 4.945 . 8.090 3.529 3.135 3.865 . 0 0 "[ . 1 . 2]" 1
109 1 6 VAL QG 1 23 ARG HB2 4.170 . 6.540 2.959 2.489 3.415 . 0 0 "[ . 1 . 2]" 1
110 1 6 VAL QG 1 23 ARG HB3 3.615 . 5.430 1.932 1.791 2.235 0.009 8 0 "[ . 1 . 2]" 1
111 1 6 VAL QG 1 23 ARG QD 4.265 . 6.730 3.049 1.801 4.076 . 0 0 "[ . 1 . 2]" 1
112 1 6 VAL MG1 1 7 TYR H 3.590 . 5.380 3.550 3.426 3.684 . 0 0 "[ . 1 . 2]" 1
113 1 6 VAL MG1 1 7 TYR QD 5.095 . 8.390 2.085 1.796 2.757 0.004 10 0 "[ . 1 . 2]" 1
114 1 6 VAL MG1 1 7 TYR QE 5.230 . 8.660 2.521 2.255 2.770 . 0 0 "[ . 1 . 2]" 1
115 1 6 VAL MG1 1 23 ARG HB3 4.165 . 6.530 3.061 2.740 3.417 . 0 0 "[ . 1 . 2]" 1
116 1 6 VAL MG1 1 23 ARG QD 4.600 . 7.400 3.312 1.830 4.578 . 0 0 "[ . 1 . 2]" 1
117 1 6 VAL MG2 1 7 TYR H 3.590 . 5.380 3.694 3.649 3.743 . 0 0 "[ . 1 . 2]" 1
118 1 6 VAL MG2 1 7 TYR QD 5.095 . 8.390 3.927 3.567 4.169 . 0 0 "[ . 1 . 2]" 1
119 1 6 VAL MG2 1 7 TYR QE 5.230 . 8.660 4.784 3.953 5.293 . 0 0 "[ . 1 . 2]" 1
120 1 6 VAL MG2 1 23 ARG HB3 4.165 . 6.530 1.958 1.801 2.289 . 0 0 "[ . 1 . 2]" 1
121 1 6 VAL MG2 1 23 ARG QD 4.600 . 7.400 3.703 2.648 4.609 . 0 0 "[ . 1 . 2]" 1
122 1 7 TYR H 1 8 ILE H 2.240 . 2.680 2.001 1.906 2.218 . 0 0 "[ . 1 . 2]" 1
123 1 7 TYR H 1 8 ILE HG12 3.650 . 5.500 3.372 2.948 3.899 . 0 0 "[ . 1 . 2]" 1
124 1 7 TYR H 1 8 ILE HG13 3.650 . 5.500 4.013 3.778 4.448 . 0 0 "[ . 1 . 2]" 1
125 1 7 TYR H 1 8 ILE MG 4.165 . 6.530 4.543 4.148 4.914 . 0 0 "[ . 1 . 2]" 1
126 1 7 TYR HA 1 8 ILE H 2.595 . 3.390 3.331 3.201 3.473 0.083 5 0 "[ . 1 . 2]" 1
127 1 7 TYR HB2 1 8 ILE H 3.105 . 4.410 3.509 3.110 3.777 . 0 0 "[ . 1 . 2]" 1
128 1 7 TYR HB2 1 8 ILE QG 4.090 . 6.380 3.151 2.693 3.566 . 0 0 "[ . 1 . 2]" 1
129 1 7 TYR HB2 1 8 ILE MG 4.100 . 6.400 3.951 3.742 4.091 . 0 0 "[ . 1 . 2]" 1
130 1 7 TYR HB3 1 8 ILE H 2.955 . 4.410 3.997 3.916 4.073 . 0 0 "[ . 1 . 2]" 1
131 1 7 TYR HB3 1 8 ILE QG 4.090 . 6.380 3.594 3.215 4.026 . 0 0 "[ . 1 . 2]" 1
132 1 7 TYR HB3 1 8 ILE MG 4.040 . 6.280 3.265 3.106 3.510 . 0 0 "[ . 1 . 2]" 1
133 1 7 TYR QD 1 8 ILE MG 5.235 . 8.670 4.725 4.606 4.960 . 0 0 "[ . 1 . 2]" 1
134 1 8 ILE HA 1 9 PRO HB2 3.650 . 5.500 5.301 5.109 5.563 0.063 7 0 "[ . 1 . 2]" 1
135 1 8 ILE HA 1 9 PRO QB 3.420 . 5.040 4.680 4.617 4.741 . 0 0 "[ . 1 . 2]" 1
136 1 8 ILE HA 1 9 PRO HB3 3.650 . 5.500 5.257 4.955 5.486 . 0 0 "[ . 1 . 2]" 1
137 1 8 ILE HA 1 9 PRO HD2 2.485 . 3.170 2.504 2.090 2.816 . 0 0 "[ . 1 . 2]" 1
138 1 8 ILE HA 1 9 PRO QD 2.325 . 2.850 1.898 1.791 2.060 0.009 20 0 "[ . 1 . 2]" 1
139 1 8 ILE HA 1 9 PRO HD3 2.485 . 3.170 2.079 1.813 2.509 . 0 0 "[ . 1 . 2]" 1
140 1 8 ILE HA 1 9 PRO QG 3.685 . 5.570 3.798 3.680 3.952 . 0 0 "[ . 1 . 2]" 1
141 1 8 ILE HB 1 9 PRO HD2 2.795 . 3.790 2.653 2.252 2.857 . 0 0 "[ . 1 . 2]" 1
142 1 8 ILE HB 1 9 PRO QD 2.560 . 3.320 2.583 2.235 2.748 . 0 0 "[ . 1 . 2]" 1
143 1 8 ILE HB 1 9 PRO HD3 2.795 . 3.790 3.661 3.283 4.038 0.248 12 0 "[ . 1 . 2]" 1
144 1 8 ILE MD 1 9 PRO HD2 4.165 . 6.530 4.595 4.278 4.813 . 0 0 "[ . 1 . 2]" 1
145 1 8 ILE MD 1 9 PRO HD3 4.165 . 6.530 5.440 5.124 5.766 . 0 0 "[ . 1 . 2]" 1
146 1 8 ILE MG 1 9 PRO HD2 3.605 . 5.410 2.970 2.475 3.377 . 0 0 "[ . 1 . 2]" 1
147 1 8 ILE MG 1 9 PRO QD 3.470 . 5.140 2.776 2.439 2.999 . 0 0 "[ . 1 . 2]" 1
148 1 8 ILE MG 1 9 PRO HD3 3.605 . 5.410 3.504 3.110 3.951 . 0 0 "[ . 1 . 2]" 1
149 1 9 PRO HA 1 10 CYS H 2.285 . 2.770 2.223 2.197 2.259 . 0 0 "[ . 1 . 2]" 1
150 1 9 PRO HB2 1 10 CYS H 2.580 . 3.360 3.325 2.979 3.538 0.178 17 0 "[ . 1 . 2]" 1
151 1 9 PRO HB3 1 10 CYS H 2.580 . 3.360 3.344 3.135 3.612 0.252 16 0 "[ . 1 . 2]" 1
152 1 9 PRO QD 1 10 CYS H 3.695 . 5.590 4.963 4.921 4.986 . 0 0 "[ . 1 . 2]" 1
153 1 10 CYS H 1 11 THR H 3.170 . 4.840 4.599 4.578 4.620 . 0 0 "[ . 1 . 2]" 1
154 1 10 CYS H 1 14 ALA MB 4.165 . 6.530 4.623 4.396 4.843 . 0 0 "[ . 1 . 2]" 1
155 1 10 CYS HA 1 11 THR H 2.285 . 2.770 2.205 2.188 2.225 . 0 0 "[ . 1 . 2]" 1
156 1 10 CYS HA 1 11 THR MG 4.165 . 6.530 5.443 5.428 5.454 . 0 0 "[ . 1 . 2]" 1
157 1 10 CYS HA 1 12 VAL H 3.140 . 4.480 4.706 4.603 4.764 0.284 16 0 "[ . 1 . 2]" 1
158 1 10 CYS HA 1 14 ALA MB 4.165 . 6.530 4.364 4.196 4.650 . 0 0 "[ . 1 . 2]" 1
159 1 10 CYS QB 1 11 THR H 2.955 . 3.640 3.085 2.999 3.196 . 0 0 "[ . 1 . 2]" 1
160 1 10 CYS QB 1 13 THR H 3.230 . 4.660 3.816 3.722 3.950 . 0 0 "[ . 1 . 2]" 1
161 1 10 CYS QB 1 14 ALA H 3.325 . 4.260 3.325 3.097 3.530 . 0 0 "[ . 1 . 2]" 1
162 1 10 CYS QB 1 14 ALA MB 4.070 . 6.340 2.683 2.432 3.000 . 0 0 "[ . 1 . 2]" 1
163 1 10 CYS QB 1 18 CYS HA 3.650 . 5.500 5.392 5.010 5.589 0.089 12 0 "[ . 1 . 2]" 1
164 1 10 CYS QB 1 18 CYS HB2 3.650 . 5.500 3.474 2.749 3.965 . 0 0 "[ . 1 . 2]" 1
165 1 10 CYS QB 1 19 SER HA 3.295 . 4.790 4.343 4.075 4.485 . 0 0 "[ . 1 . 2]" 1
166 1 11 THR H 1 12 VAL H 3.060 . 4.320 2.571 2.449 2.642 . 0 0 "[ . 1 . 2]" 1
167 1 11 THR H 1 12 VAL HB 3.335 . 4.870 4.664 4.476 4.809 . 0 0 "[ . 1 . 2]" 1
168 1 11 THR H 1 13 THR HG1 3.650 . 5.500 3.269 3.056 3.452 . 0 0 "[ . 1 . 2]" 1
169 1 11 THR H 1 14 ALA H 3.015 . 4.430 3.765 3.546 4.065 . 0 0 "[ . 1 . 2]" 1
170 1 11 THR HA 1 14 ALA H 3.185 . 4.570 3.775 3.723 3.854 . 0 0 "[ . 1 . 2]" 1
171 1 11 THR HA 1 14 ALA MB 3.325 . 4.850 2.581 2.394 2.746 . 0 0 "[ . 1 . 2]" 1
172 1 11 THR HB 1 12 VAL H 2.550 . 3.300 2.015 1.937 2.083 . 0 0 "[ . 1 . 2]" 1
173 1 11 THR HB 1 12 VAL HB 3.650 . 5.500 4.617 4.468 4.715 . 0 0 "[ . 1 . 2]" 1
174 1 11 THR HB 1 13 THR H 3.340 . 4.880 4.542 4.343 4.735 . 0 0 "[ . 1 . 2]" 1
175 1 11 THR MG 1 12 VAL H 3.825 . 5.850 3.046 2.917 3.169 . 0 0 "[ . 1 . 2]" 1
176 1 11 THR MG 1 12 VAL HA 4.165 . 6.530 3.497 3.378 3.587 . 0 0 "[ . 1 . 2]" 1
177 1 12 VAL H 1 13 THR MG 4.165 . 6.530 4.201 3.968 4.467 . 0 0 "[ . 1 . 2]" 1
178 1 12 VAL H 1 14 ALA H 3.030 . 4.260 3.740 3.704 3.781 . 0 0 "[ . 1 . 2]" 1
179 1 12 VAL HA 1 13 THR MG 4.165 . 6.530 4.751 4.620 4.944 . 0 0 "[ . 1 . 2]" 1
180 1 12 VAL HA 1 14 ALA H 3.000 . 4.200 3.754 3.635 3.837 . 0 0 "[ . 1 . 2]" 1
181 1 12 VAL HB 1 13 THR H 2.485 . 3.170 2.241 2.164 2.362 . 0 0 "[ . 1 . 2]" 1
182 1 12 VAL HB 1 14 ALA H 3.435 . 5.070 4.474 4.408 4.565 . 0 0 "[ . 1 . 2]" 1
183 1 12 VAL QG 1 14 ALA H 3.885 . 5.970 4.186 4.121 4.257 . 0 0 "[ . 1 . 2]" 1
184 1 12 VAL MG1 1 13 THR H 4.165 . 6.530 3.456 3.352 3.569 . 0 0 "[ . 1 . 2]" 1
185 1 12 VAL MG1 1 14 ALA H 4.165 . 6.530 4.599 4.507 4.745 . 0 0 "[ . 1 . 2]" 1
186 1 12 VAL MG2 1 13 THR H 4.165 . 6.530 3.494 3.372 3.604 . 0 0 "[ . 1 . 2]" 1
187 1 12 VAL MG2 1 14 ALA H 4.165 . 6.530 4.817 4.763 4.895 . 0 0 "[ . 1 . 2]" 1
188 1 13 THR H 1 14 ALA H 2.505 . 3.210 2.667 2.615 2.755 . 0 0 "[ . 1 . 2]" 1
189 1 13 THR H 1 14 ALA MB 4.165 . 6.530 4.283 4.198 4.347 . 0 0 "[ . 1 . 2]" 1
190 1 13 THR HA 1 15 LEU H 2.970 . 4.140 3.759 3.586 3.949 . 0 0 "[ . 1 . 2]" 1
191 1 13 THR HA 1 16 LEU HB2 2.705 . 3.610 2.630 2.403 2.817 . 0 0 "[ . 1 . 2]" 1
192 1 13 THR HA 1 16 LEU HB3 2.890 . 3.980 4.112 3.989 4.185 0.205 13 0 "[ . 1 . 2]" 1
193 1 13 THR HA 1 16 LEU MD1 4.165 . 6.530 2.979 1.784 4.301 0.016 9 0 "[ . 1 . 2]" 1
194 1 13 THR HA 1 16 LEU QD 3.755 . 5.710 1.992 1.771 2.343 0.029 9 0 "[ . 1 . 2]" 1
195 1 13 THR HA 1 16 LEU MD2 4.165 . 6.530 3.031 1.798 4.104 0.002 20 0 "[ . 1 . 2]" 1
196 1 13 THR HA 1 16 LEU HG 2.795 . 3.790 2.699 2.146 4.108 0.318 9 0 "[ . 1 . 2]" 1
197 1 13 THR HA 1 18 CYS HB2 3.650 . 5.500 3.891 3.617 4.093 . 0 0 "[ . 1 . 2]" 1
198 1 13 THR HA 1 18 CYS HB3 3.650 . 5.500 5.362 5.156 5.508 0.008 13 0 "[ . 1 . 2]" 1
199 1 13 THR HB 1 16 LEU H 3.140 . 4.780 4.485 4.326 4.628 . 0 0 "[ . 1 . 2]" 1
200 1 13 THR HB 1 16 LEU HB2 3.540 . 5.280 3.182 2.942 3.473 . 0 0 "[ . 1 . 2]" 1
201 1 13 THR HB 1 16 LEU HB3 3.650 . 5.500 4.591 4.275 4.997 . 0 0 "[ . 1 . 2]" 1
202 1 13 THR HB 1 16 LEU QD 4.950 . 8.100 3.319 2.648 3.925 . 0 0 "[ . 1 . 2]" 1
203 1 13 THR HB 1 16 LEU HG 3.650 . 5.500 4.346 3.919 5.578 0.078 9 0 "[ . 1 . 2]" 1
204 1 13 THR HB 1 18 CYS HB2 2.845 . 3.890 2.137 1.879 2.383 . 0 0 "[ . 1 . 2]" 1
205 1 13 THR HB 1 18 CYS HB3 3.000 . 4.200 3.157 2.922 3.421 . 0 0 "[ . 1 . 2]" 1
206 1 13 THR MG 1 14 ALA H 4.165 . 6.530 4.094 3.968 4.275 . 0 0 "[ . 1 . 2]" 1
207 1 13 THR MG 1 16 LEU HB2 3.930 . 6.060 3.937 3.409 4.197 . 0 0 "[ . 1 . 2]" 1
208 1 13 THR MG 1 16 LEU HB3 3.995 . 6.190 4.894 4.292 5.172 . 0 0 "[ . 1 . 2]" 1
209 1 13 THR MG 1 18 CYS HB3 4.165 . 6.530 4.289 4.103 4.445 . 0 0 "[ . 1 . 2]" 1
210 1 13 THR MG 1 25 CYS HB2 3.980 . 6.160 3.523 3.245 3.947 . 0 0 "[ . 1 . 2]" 1
211 1 13 THR MG 1 25 CYS HB3 3.745 . 5.690 4.061 3.637 4.318 . 0 0 "[ . 1 . 2]" 1
212 1 14 ALA H 1 15 LEU H 2.380 . 2.960 2.436 2.366 2.529 . 0 0 "[ . 1 . 2]" 1
213 1 14 ALA H 1 15 LEU QB 3.515 . 5.230 4.415 4.148 4.804 . 0 0 "[ . 1 . 2]" 1
214 1 14 ALA H 1 16 LEU H 2.625 . 3.450 3.723 3.694 3.739 0.289 14 0 "[ . 1 . 2]" 1
215 1 14 ALA H 1 16 LEU QD 4.950 . 8.100 4.412 3.775 4.934 . 0 0 "[ . 1 . 2]" 1
216 1 14 ALA HA 1 18 CYS H 2.970 . 4.140 3.076 2.745 3.412 . 0 0 "[ . 1 . 2]" 1
217 1 14 ALA HA 1 18 CYS HB2 3.385 . 4.970 3.685 3.315 3.972 . 0 0 "[ . 1 . 2]" 1
218 1 14 ALA HA 1 18 CYS HB3 3.380 . 4.960 4.907 4.887 4.938 . 0 0 "[ . 1 . 2]" 1
219 1 14 ALA MB 1 15 LEU HA 3.900 . 6.000 3.837 3.764 3.926 . 0 0 "[ . 1 . 2]" 1
220 1 14 ALA MB 1 16 LEU H 4.165 . 6.530 4.272 4.225 4.308 . 0 0 "[ . 1 . 2]" 1
221 1 14 ALA MB 1 17 GLY H 4.165 . 6.530 4.271 4.197 4.327 . 0 0 "[ . 1 . 2]" 1
222 1 14 ALA MB 1 18 CYS H 3.685 . 5.570 4.622 4.353 4.885 . 0 0 "[ . 1 . 2]" 1
223 1 15 LEU H 1 16 LEU H 2.410 . 3.020 2.382 2.308 2.443 . 0 0 "[ . 1 . 2]" 1
224 1 15 LEU H 1 16 LEU HB2 3.650 . 5.500 4.585 4.331 4.817 . 0 0 "[ . 1 . 2]" 1
225 1 15 LEU H 1 16 LEU QD 4.950 . 8.100 3.779 2.916 4.503 . 0 0 "[ . 1 . 2]" 1
226 1 15 LEU H 1 16 LEU HG 3.650 . 5.500 4.728 3.904 5.678 0.178 6 0 "[ . 1 . 2]" 1
227 1 15 LEU HA 1 16 LEU H 2.505 . 3.210 3.407 3.380 3.435 0.225 12 0 "[ . 1 . 2]" 1
228 1 15 LEU QB 1 16 LEU H 2.810 . 3.820 2.941 2.819 3.692 . 0 0 "[ . 1 . 2]" 1
229 1 15 LEU HB2 1 16 LEU H 2.935 . 4.070 3.380 2.906 4.137 0.067 3 0 "[ . 1 . 2]" 1
230 1 15 LEU HB3 1 16 LEU H 2.935 . 4.070 3.618 2.885 4.153 0.083 3 0 "[ . 1 . 2]" 1
231 1 15 LEU QD 1 16 LEU H 3.725 . 5.650 3.961 3.077 4.182 . 0 0 "[ . 1 . 2]" 1
232 1 15 LEU MD1 1 16 LEU H 3.900 . 6.000 4.421 3.153 4.757 . 0 0 "[ . 1 . 2]" 1
233 1 15 LEU MD2 1 16 LEU H 3.900 . 6.000 4.596 3.783 4.970 . 0 0 "[ . 1 . 2]" 1
234 1 15 LEU HG 1 16 LEU H 3.385 . 4.970 4.263 2.662 5.329 0.359 11 0 "[ . 1 . 2]" 1
235 1 16 LEU H 1 17 GLY H 2.380 . 2.960 2.320 2.267 2.384 . 0 0 "[ . 1 . 2]" 1
236 1 16 LEU H 1 18 CYS H 2.610 . 3.420 3.564 3.486 3.609 0.189 15 0 "[ . 1 . 2]" 1
237 1 16 LEU HA 1 16 LEU HB3 2.410 . 3.020 2.484 2.415 2.555 . 0 0 "[ . 1 . 2]" 1
238 1 16 LEU HA 1 16 LEU MD1 3.840 . 5.880 3.084 1.920 3.890 . 0 0 "[ . 1 . 2]" 1
239 1 16 LEU HA 1 16 LEU MD2 3.840 . 5.880 2.430 1.950 3.724 . 0 0 "[ . 1 . 2]" 1
240 1 16 LEU HA 1 17 GLY H 2.520 . 3.240 3.380 3.315 3.411 0.171 17 0 "[ . 1 . 2]" 1
241 1 16 LEU HB2 1 17 GLY H 2.985 . 4.170 3.173 3.050 3.386 . 0 0 "[ . 1 . 2]" 1
242 1 16 LEU HB2 1 27 ASN HD21 3.650 . 5.500 4.479 4.166 5.276 . 0 0 "[ . 1 . 2]" 1
243 1 16 LEU HB2 1 27 ASN HD22 3.650 . 5.500 5.203 3.965 5.580 0.080 18 0 "[ . 1 . 2]" 1
244 1 16 LEU HB3 1 17 GLY H 2.905 . 4.010 4.044 3.884 4.215 0.205 2 0 "[ . 1 . 2]" 1
245 1 16 LEU HB3 1 18 CYS H 3.110 . 4.420 4.095 3.727 4.543 0.123 7 0 "[ . 1 . 2]" 1
246 1 16 LEU HB3 1 27 ASN HD21 3.650 . 5.500 3.761 3.233 4.642 . 0 0 "[ . 1 . 2]" 1
247 1 16 LEU HB3 1 27 ASN HD22 3.650 . 5.500 4.316 3.080 5.006 . 0 0 "[ . 1 . 2]" 1
248 1 16 LEU QD 1 17 GLY H 3.975 . 6.150 4.007 3.605 4.329 . 0 0 "[ . 1 . 2]" 1
249 1 16 LEU QD 1 27 ASN HD21 4.950 . 8.100 4.750 4.424 5.331 . 0 0 "[ . 1 . 2]" 1
250 1 16 LEU QD 1 27 ASN HD22 4.950 . 8.100 5.063 4.114 5.591 . 0 0 "[ . 1 . 2]" 1
251 1 16 LEU MD1 1 17 GLY H 4.165 . 6.530 4.807 3.889 5.073 . 0 0 "[ . 1 . 2]" 1
252 1 16 LEU MD2 1 17 GLY H 4.165 . 6.530 4.359 3.738 5.210 . 0 0 "[ . 1 . 2]" 1
253 1 16 LEU HG 1 17 GLY H 3.650 . 5.500 4.831 4.286 5.523 0.023 11 0 "[ . 1 . 2]" 1
254 1 17 GLY H 1 18 CYS H 2.350 . 2.900 2.266 2.193 2.368 . 0 0 "[ . 1 . 2]" 1
255 1 17 GLY QA 1 27 ASN HD21 3.470 . 5.140 3.499 2.974 4.034 . 0 0 "[ . 1 . 2]" 1
256 1 17 GLY QA 1 27 ASN HD22 3.545 . 5.290 3.518 3.091 4.144 . 0 0 "[ . 1 . 2]" 1
257 1 17 GLY HA2 1 18 CYS H 2.720 . 3.640 3.110 2.906 3.259 . 0 0 "[ . 1 . 2]" 1
258 1 17 GLY HA2 1 27 ASN HD21 3.650 . 5.500 5.008 4.597 5.513 0.013 8 0 "[ . 1 . 2]" 1
259 1 17 GLY HA2 1 27 ASN HD22 3.650 . 5.500 5.191 4.853 5.540 0.040 7 0 "[ . 1 . 2]" 1
260 1 17 GLY HA3 1 18 CYS H 2.720 . 3.640 3.411 3.319 3.490 . 0 0 "[ . 1 . 2]" 1
261 1 17 GLY HA3 1 27 ASN HD21 3.650 . 5.500 3.574 3.012 4.149 . 0 0 "[ . 1 . 2]" 1
262 1 17 GLY HA3 1 27 ASN HD22 3.650 . 5.500 3.584 3.127 4.280 . 0 0 "[ . 1 . 2]" 1
263 1 18 CYS H 1 19 SER H 3.450 . 5.100 4.494 4.440 4.575 . 0 0 "[ . 1 . 2]" 1
264 1 18 CYS HA 1 19 SER H 2.365 . 2.930 2.104 2.058 2.194 . 0 0 "[ . 1 . 2]" 1
265 1 18 CYS HA 1 27 ASN HB2 3.040 . 4.280 2.082 1.620 3.447 0.180 16 0 "[ . 1 . 2]" 1
266 1 18 CYS HA 1 27 ASN HB3 3.040 . 4.280 2.505 1.743 3.155 0.057 15 0 "[ . 1 . 2]" 1
267 1 18 CYS HA 1 27 ASN HD21 3.620 . 5.440 3.899 3.430 4.161 . 0 0 "[ . 1 . 2]" 1
268 1 18 CYS HA 1 27 ASN HD22 3.230 . 4.660 4.763 3.925 5.058 0.398 5 0 "[ . 1 . 2]" 1
269 1 18 CYS HB2 1 19 SER H 2.985 . 4.170 4.330 4.109 4.424 0.254 20 0 "[ . 1 . 2]" 1
270 1 18 CYS HB2 1 25 CYS HA 3.650 . 5.500 5.016 4.468 5.278 . 0 0 "[ . 1 . 2]" 1
271 1 18 CYS HB2 1 25 CYS HB2 3.510 . 5.220 4.139 3.799 4.580 . 0 0 "[ . 1 . 2]" 1
272 1 18 CYS HB2 1 25 CYS HB3 2.830 . 3.860 2.948 2.670 3.180 . 0 0 "[ . 1 . 2]" 1
273 1 18 CYS HB3 1 19 SER H 2.795 . 3.790 3.344 3.025 3.494 . 0 0 "[ . 1 . 2]" 1
274 1 18 CYS HB3 1 25 CYS HA 3.555 . 5.310 3.421 2.807 3.729 . 0 0 "[ . 1 . 2]" 1
275 1 18 CYS HB3 1 25 CYS HB2 3.110 . 4.420 3.149 2.799 3.456 . 0 0 "[ . 1 . 2]" 1
276 1 18 CYS HB3 1 25 CYS HB3 2.335 . 2.870 1.762 1.698 1.845 0.102 5 0 "[ . 1 . 2]" 1
277 1 18 CYS HB3 1 26 TYR H 3.030 . 4.260 3.363 2.939 3.656 . 0 0 "[ . 1 . 2]" 1
278 1 19 SER H 1 20 CYS H 3.170 . 4.540 4.526 4.481 4.551 0.011 5 0 "[ . 1 . 2]" 1
279 1 19 SER H 1 20 CYS QB 3.810 . 5.820 5.952 5.847 6.007 0.187 19 0 "[ . 1 . 2]" 1
280 1 19 SER H 1 25 CYS HA 3.125 . 4.450 4.309 3.998 4.421 . 0 0 "[ . 1 . 2]" 1
281 1 19 SER H 1 26 TYR H 2.535 . 3.270 3.028 2.804 3.182 . 0 0 "[ . 1 . 2]" 1
282 1 19 SER H 1 27 ASN HB2 3.650 . 5.500 3.185 2.687 4.445 . 0 0 "[ . 1 . 2]" 1
283 1 19 SER H 1 27 ASN HB3 3.650 . 5.500 3.928 2.348 4.712 . 0 0 "[ . 1 . 2]" 1
284 1 19 SER HA 1 20 CYS H 2.365 . 2.930 2.282 2.228 2.381 . 0 0 "[ . 1 . 2]" 1
285 1 19 SER QB 1 20 CYS H 3.080 . 4.360 2.932 2.463 3.540 . 0 0 "[ . 1 . 2]" 1
286 1 20 CYS H 1 21 SER H 3.420 . 5.040 4.396 3.722 4.520 . 0 0 "[ . 1 . 2]" 1
287 1 20 CYS HA 1 21 SER H 2.595 . 3.390 2.178 2.131 2.488 . 0 0 "[ . 1 . 2]" 1
288 1 20 CYS HA 1 21 SER QB 3.980 . 6.160 4.383 4.076 4.756 . 0 0 "[ . 1 . 2]" 1
289 1 20 CYS HA 1 24 VAL H 3.075 . 4.350 4.196 3.818 4.556 0.206 8 0 "[ . 1 . 2]" 1
290 1 20 CYS HA 1 25 CYS HB3 3.540 . 5.280 4.566 4.298 5.243 . 0 0 "[ . 1 . 2]" 1
291 1 20 CYS QB 1 21 SER H 4.090 . 6.380 3.848 3.777 4.047 . 0 0 "[ . 1 . 2]" 1
292 1 21 SER H 1 23 ARG H 3.370 . 4.940 3.875 3.699 4.517 . 0 0 "[ . 1 . 2]" 1
293 1 21 SER H 1 23 ARG HA 3.510 . 5.220 4.744 4.505 5.487 0.267 5 0 "[ . 1 . 2]" 1
294 1 21 SER H 1 24 VAL H 2.550 . 3.300 2.844 2.622 3.495 0.195 5 0 "[ . 1 . 2]" 1
295 1 21 SER H 1 26 TYR QD 4.720 . 7.640 5.695 4.734 6.383 . 0 0 "[ . 1 . 2]" 1
296 1 21 SER HA 1 23 ARG H 3.015 . 4.230 3.678 3.399 4.017 . 0 0 "[ . 1 . 2]" 1
297 1 21 SER HA 1 24 VAL H 3.060 . 4.320 4.360 4.282 4.504 0.184 8 0 "[ . 1 . 2]" 1
298 1 21 SER QB 1 24 VAL H 3.840 . 5.880 4.199 4.037 4.355 . 0 0 "[ . 1 . 2]" 1
299 1 21 SER QB 1 26 TYR H 4.090 . 6.380 3.824 3.584 3.983 . 0 0 "[ . 1 . 2]" 1
300 1 21 SER QB 1 26 TYR HB2 3.590 . 5.380 3.170 2.502 3.808 . 0 0 "[ . 1 . 2]" 1
301 1 21 SER QB 1 26 TYR QB 3.495 . 5.190 2.689 2.321 2.936 . 0 0 "[ . 1 . 2]" 1
302 1 21 SER QB 1 26 TYR HB3 3.590 . 5.380 3.266 2.432 4.344 . 0 0 "[ . 1 . 2]" 1
303 1 21 SER QB 1 26 TYR QD 4.175 . 6.550 4.063 3.573 4.401 . 0 0 "[ . 1 . 2]" 1
304 1 21 SER QB 1 26 TYR QE 5.155 . 8.510 5.684 5.281 6.021 . 0 0 "[ . 1 . 2]" 1
305 1 22 ASN H 1 23 ARG H 2.720 . 3.640 2.650 2.547 2.743 . 0 0 "[ . 1 . 2]" 1
306 1 22 ASN H 1 24 VAL H 3.450 . 5.100 4.100 4.008 4.157 . 0 0 "[ . 1 . 2]" 1
307 1 22 ASN HA 1 23 ARG H 2.380 . 2.960 2.809 2.707 2.887 . 0 0 "[ . 1 . 2]" 1
308 1 22 ASN HA 1 24 VAL H 3.045 . 4.290 4.352 4.227 4.457 0.167 17 0 "[ . 1 . 2]" 1
309 1 22 ASN QB 1 23 ARG H 2.965 . 4.130 3.810 3.742 3.868 . 0 0 "[ . 1 . 2]" 1
310 1 22 ASN QB 1 24 VAL H 3.385 . 4.970 3.541 3.339 3.673 . 0 0 "[ . 1 . 2]" 1
311 1 22 ASN HB2 1 23 ARG H 3.120 . 4.440 4.227 4.136 4.505 0.065 1 0 "[ . 1 . 2]" 1
312 1 22 ASN HB2 1 24 VAL H 3.465 . 5.130 3.845 3.467 4.934 . 0 0 "[ . 1 . 2]" 1
313 1 22 ASN HB2 1 24 VAL QG 4.710 . 7.620 3.195 2.522 4.087 . 0 0 "[ . 1 . 2]" 1
314 1 22 ASN HB3 1 23 ARG H 3.120 . 4.440 4.346 4.036 4.417 . 0 0 "[ . 1 . 2]" 1
315 1 22 ASN HB3 1 24 VAL H 3.465 . 5.130 4.343 3.447 4.575 . 0 0 "[ . 1 . 2]" 1
316 1 22 ASN HB3 1 24 VAL QG 4.710 . 7.620 3.463 2.366 3.869 . 0 0 "[ . 1 . 2]" 1
317 1 23 ARG H 1 24 VAL H 2.380 . 2.960 2.647 2.562 2.742 . 0 0 "[ . 1 . 2]" 1
318 1 23 ARG H 1 24 VAL QG 4.710 . 7.620 4.205 3.914 4.406 . 0 0 "[ . 1 . 2]" 1
319 1 23 ARG HA 1 24 VAL H 2.550 . 3.300 3.111 3.032 3.271 . 0 0 "[ . 1 . 2]" 1
320 1 23 ARG HB2 1 24 VAL H 3.605 . 5.410 3.924 3.651 4.031 . 0 0 "[ . 1 . 2]" 1
321 1 23 ARG HB3 1 24 VAL H 3.000 . 4.200 4.342 4.220 4.438 0.238 15 0 "[ . 1 . 2]" 1
322 1 23 ARG QG 1 24 VAL H 4.090 . 6.380 4.700 4.425 5.117 . 0 0 "[ . 1 . 2]" 1
323 1 24 VAL H 1 25 CYS H 3.125 . 4.450 4.365 4.308 4.437 . 0 0 "[ . 1 . 2]" 1
324 1 24 VAL HA 1 25 CYS H 2.210 . 2.620 2.245 2.201 2.309 . 0 0 "[ . 1 . 2]" 1
325 1 24 VAL HB 1 25 CYS H 2.830 . 3.860 3.839 2.659 4.095 0.235 15 0 "[ . 1 . 2]" 1
326 1 24 VAL HB 1 26 TYR QD 4.720 . 7.640 5.412 4.616 6.133 . 0 0 "[ . 1 . 2]" 1
327 1 24 VAL HB 1 26 TYR QE 4.715 . 7.630 6.377 4.151 7.716 0.086 15 0 "[ . 1 . 2]" 1
328 1 24 VAL QG 1 25 CYS H 3.845 . 5.890 2.322 1.918 3.349 . 0 0 "[ . 1 . 2]" 1
329 1 24 VAL QG 1 25 CYS HB2 4.710 . 7.620 3.878 3.510 4.954 . 0 0 "[ . 1 . 2]" 1
330 1 24 VAL QG 1 25 CYS HB3 4.710 . 7.620 4.823 4.517 5.596 . 0 0 "[ . 1 . 2]" 1
331 1 24 VAL QG 1 26 TYR QD 5.610 . 9.420 3.359 1.959 4.383 . 0 0 "[ . 1 . 2]" 1
332 1 24 VAL QG 1 26 TYR QE 5.655 . 9.510 4.180 1.796 5.899 0.004 17 0 "[ . 1 . 2]" 1
333 1 24 VAL QG 1 27 ASN H 4.710 . 7.620 5.926 5.535 6.294 . 0 0 "[ . 1 . 2]" 1
334 1 25 CYS HB2 1 26 TYR H 3.045 . 4.290 4.238 4.166 4.321 0.031 15 0 "[ . 1 . 2]" 1
335 1 25 CYS HB3 1 26 TYR H 2.845 . 3.890 3.440 3.308 3.646 . 0 0 "[ . 1 . 2]" 1
336 1 25 CYS HB3 1 26 TYR HA 3.200 . 4.600 4.658 4.467 4.789 0.189 17 0 "[ . 1 . 2]" 1
337 1 26 TYR HA 1 27 ASN H 2.225 . 2.650 2.202 2.164 2.254 . 0 0 "[ . 1 . 2]" 1
338 1 26 TYR HA 1 28 GLY H 3.155 . 4.510 4.703 4.398 4.806 0.296 12 0 "[ . 1 . 2]" 1
339 1 26 TYR HA 1 30 PRO HA 2.470 . 3.140 2.942 2.801 3.061 . 0 0 "[ . 1 . 2]" 1
340 1 26 TYR QB 1 27 ASN H 2.715 . 3.630 3.278 2.775 3.588 . 0 0 "[ . 1 . 2]" 1
341 1 26 TYR QB 1 28 GLY H 3.530 . 5.260 4.052 3.210 4.610 . 0 0 "[ . 1 . 2]" 1
342 1 26 TYR HB2 1 27 ASN H 2.965 . 4.130 4.093 4.067 4.156 0.026 15 0 "[ . 1 . 2]" 1
343 1 26 TYR HB3 1 27 ASN H 2.965 . 4.130 3.516 2.824 3.970 . 0 0 "[ . 1 . 2]" 1
344 1 26 TYR QD 1 27 ASN H 4.720 . 7.640 3.402 3.060 3.890 . 0 0 "[ . 1 . 2]" 1
345 1 26 TYR QD 1 28 GLY HA2 4.720 . 7.640 4.918 4.078 5.267 . 0 0 "[ . 1 . 2]" 1
346 1 26 TYR QD 1 28 GLY HA3 4.720 . 7.640 5.818 5.131 6.264 . 0 0 "[ . 1 . 2]" 1
347 1 26 TYR QD 1 30 PRO HA 4.240 . 6.680 2.396 1.779 3.315 0.021 2 0 "[ . 1 . 2]" 1
348 1 26 TYR QD 1 30 PRO QB 5.160 . 8.520 3.428 2.747 4.157 . 0 0 "[ . 1 . 2]" 1
349 1 26 TYR QD 1 30 PRO QD 5.160 . 8.520 4.360 3.834 4.972 . 0 0 "[ . 1 . 2]" 1
350 1 26 TYR QD 1 30 PRO HG2 4.720 . 7.640 5.377 4.834 5.912 . 0 0 "[ . 1 . 2]" 1
351 1 26 TYR QD 1 30 PRO QG 4.665 . 7.530 4.033 3.381 4.828 . 0 0 "[ . 1 . 2]" 1
352 1 26 TYR QD 1 30 PRO HG3 4.720 . 7.640 4.191 3.451 5.259 . 0 0 "[ . 1 . 2]" 1
353 1 26 TYR QE 1 28 GLY HA2 4.715 . 7.630 4.653 2.863 6.718 . 0 0 "[ . 1 . 2]" 1
354 1 26 TYR QE 1 28 GLY QA 4.515 . 7.230 4.452 2.829 6.306 . 0 0 "[ . 1 . 2]" 1
355 1 26 TYR QE 1 28 GLY HA3 4.715 . 7.630 5.805 4.408 7.644 0.014 5 0 "[ . 1 . 2]" 1
356 1 26 TYR QE 1 30 PRO HA 4.715 . 7.630 3.331 2.767 3.630 . 0 0 "[ . 1 . 2]" 1
357 1 26 TYR QE 1 30 PRO HB2 4.715 . 7.630 4.608 3.947 5.213 . 0 0 "[ . 1 . 2]" 1
358 1 26 TYR QE 1 30 PRO HB3 4.715 . 7.630 3.364 2.306 4.342 . 0 0 "[ . 1 . 2]" 1
359 1 26 TYR QE 1 30 PRO QD 5.000 . 8.200 3.344 2.541 4.436 . 0 0 "[ . 1 . 2]" 1
360 1 26 TYR QE 1 30 PRO HG2 4.715 . 7.630 4.501 3.779 5.071 . 0 0 "[ . 1 . 2]" 1
361 1 26 TYR QE 1 30 PRO QG 4.605 . 7.410 3.000 2.125 3.981 . 0 0 "[ . 1 . 2]" 1
362 1 26 TYR QE 1 30 PRO HG3 4.715 . 7.630 3.057 2.137 4.161 . 0 0 "[ . 1 . 2]" 1
363 1 27 ASN H 1 28 GLY H 2.610 . 3.420 2.879 2.630 3.021 . 0 0 "[ . 1 . 2]" 1
364 1 27 ASN H 1 28 GLY QA 3.670 . 5.540 4.168 4.088 4.224 . 0 0 "[ . 1 . 2]" 1
365 1 27 ASN H 1 29 ILE H 2.440 . 3.080 2.845 2.657 2.991 . 0 0 "[ . 1 . 2]" 1
366 1 27 ASN H 1 29 ILE MD 4.165 . 6.530 4.898 3.509 5.472 . 0 0 "[ . 1 . 2]" 1
367 1 27 ASN H 1 29 ILE MG 4.085 . 6.370 5.216 5.071 5.392 . 0 0 "[ . 1 . 2]" 1
368 1 27 ASN H 1 30 PRO HA 2.765 . 3.730 3.901 3.770 4.019 0.289 7 0 "[ . 1 . 2]" 1
369 1 27 ASN HA 1 28 GLY H 2.455 . 3.110 2.413 2.337 2.539 . 0 0 "[ . 1 . 2]" 1
370 1 27 ASN HA 1 29 ILE H 2.970 . 4.140 4.172 4.112 4.256 0.116 20 0 "[ . 1 . 2]" 1
371 1 27 ASN HB2 1 28 GLY H 3.170 . 4.540 4.534 4.384 4.615 0.075 8 0 "[ . 1 . 2]" 1
372 1 27 ASN HB3 1 28 GLY H 3.170 . 4.540 4.515 4.441 4.623 0.083 2 0 "[ . 1 . 2]" 1
373 1 28 GLY H 1 29 ILE H 2.505 . 3.210 3.183 2.989 3.313 0.103 20 0 "[ . 1 . 2]" 1
374 1 28 GLY QA 1 29 ILE H 2.490 . 3.180 2.578 2.536 2.626 . 0 0 "[ . 1 . 2]" 1
375 1 28 GLY HA2 1 29 ILE H 2.610 . 3.420 3.500 3.480 3.519 0.099 10 0 "[ . 1 . 2]" 1
376 1 28 GLY HA3 1 29 ILE H 2.610 . 3.420 2.654 2.601 2.717 . 0 0 "[ . 1 . 2]" 1
377 1 29 ILE HA 1 30 PRO HB2 3.650 . 5.500 5.416 5.340 5.615 0.115 8 0 "[ . 1 . 2]" 1
378 1 29 ILE HA 1 30 PRO HB3 3.650 . 5.500 5.229 4.796 5.441 . 0 0 "[ . 1 . 2]" 1
379 1 29 ILE HA 1 30 PRO HD2 2.660 . 3.520 2.986 2.499 3.127 . 0 0 "[ . 1 . 2]" 1
380 1 29 ILE HA 1 30 PRO QD 2.450 . 3.100 1.929 1.840 2.143 . 0 0 "[ . 1 . 2]" 1
381 1 29 ILE HA 1 30 PRO HD3 2.660 . 3.520 1.968 1.854 2.331 . 0 0 "[ . 1 . 2]" 1
382 1 29 ILE HA 1 30 PRO HG2 3.650 . 5.500 4.557 4.506 4.661 . 0 0 "[ . 1 . 2]" 1
383 1 29 ILE HA 1 30 PRO HG3 3.650 . 5.500 3.999 3.802 4.521 . 0 0 "[ . 1 . 2]" 1
384 1 29 ILE HB 1 30 PRO HD2 2.470 . 3.140 2.366 1.950 2.591 . 0 0 "[ . 1 . 2]" 1
385 1 29 ILE HB 1 30 PRO QD 2.360 . 2.920 2.258 1.938 2.435 . 0 0 "[ . 1 . 2]" 1
386 1 29 ILE HB 1 30 PRO HD3 2.470 . 3.140 2.963 2.712 3.375 0.235 18 0 "[ . 1 . 2]" 1
387 1 29 ILE MD 1 30 PRO HD2 4.165 . 6.530 4.299 3.664 4.858 . 0 0 "[ . 1 . 2]" 1
388 1 29 ILE MD 1 30 PRO HD3 4.165 . 6.530 4.895 4.220 5.243 . 0 0 "[ . 1 . 2]" 1
389 1 29 ILE MG 1 30 PRO HD2 3.900 . 6.000 3.617 3.082 4.029 . 0 0 "[ . 1 . 2]" 1
390 1 29 ILE MG 1 30 PRO QD 3.760 . 5.720 3.130 2.851 3.418 . 0 0 "[ . 1 . 2]" 1
391 1 29 ILE MG 1 30 PRO HD3 3.900 . 6.000 3.482 3.069 4.038 . 0 0 "[ . 1 . 2]" 1
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