NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
600401 |
2naj   |
25939 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2naj
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 373
_Distance_constraint_stats_list.Viol_count 1486
_Distance_constraint_stats_list.Viol_total 4090.136
_Distance_constraint_stats_list.Viol_max 0.948
_Distance_constraint_stats_list.Viol_rms 0.0722
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0274
_Distance_constraint_stats_list.Viol_average_violations_only 0.1376
_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 0.041 0.019 7 0 "[ . 1 . 2]"
1 2 CYS 9.193 0.948 1 1 "[+ . 1 . 2]"
1 3 ALA 14.846 0.443 14 0 "[ . 1 . 2]"
1 4 LYS 9.811 0.608 15 1 "[ . 1 + 2]"
1 5 GLU 12.872 0.443 14 0 "[ . 1 . 2]"
1 6 GLY 2.278 0.140 13 0 "[ . 1 . 2]"
1 7 GLU 3.267 0.245 10 0 "[ . 1 . 2]"
1 8 VAL 3.656 0.198 3 0 "[ . 1 . 2]"
1 9 CYS 14.147 0.736 15 2 "[ . 1 + - 2]"
1 10 GLY 14.490 0.451 20 0 "[ . 1 . 2]"
1 11 TRP 29.404 0.765 20 2 "[ . 1 - . +]"
1 12 GLY 2.330 0.155 4 0 "[ . 1 . 2]"
1 13 SER 9.567 0.524 18 1 "[ . 1 . + 2]"
1 14 LYS 4.214 0.269 14 0 "[ . 1 . 2]"
1 15 CYS 12.145 0.269 14 0 "[ . 1 . 2]"
1 16 CYS 12.507 0.948 1 1 "[+ . 1 . 2]"
1 17 HIS 9.851 0.350 8 0 "[ . 1 . 2]"
1 18 GLY 12.743 0.393 4 0 "[ . 1 . 2]"
1 19 LEU 23.967 0.425 9 0 "[ . 1 . 2]"
1 20 ASP 6.971 0.307 1 0 "[ . 1 . 2]"
1 21 CYS 20.912 0.736 15 1 "[ . 1 + 2]"
1 22 PRO 29.683 0.452 13 0 "[ . 1 . 2]"
1 23 LEU 9.722 0.451 20 0 "[ . 1 . 2]"
1 24 ALA 10.699 0.548 14 1 "[ . 1 +. 2]"
1 25 PHE 8.618 0.382 11 0 "[ . 1 . 2]"
1 26 ILE 11.063 0.765 20 4 "[ . 1 -*.* +]"
1 27 PRO 13.942 0.310 4 0 "[ . 1 . 2]"
1 28 TYR 17.980 0.557 16 1 "[ . 1 .+ 2]"
1 29 CYS 8.287 0.316 9 0 "[ . 1 . 2]"
1 30 GLU 11.279 0.431 13 0 "[ . 1 . 2]"
1 31 LYS 6.557 0.425 9 0 "[ . 1 . 2]"
1 32 TYR 3.107 0.273 14 0 "[ . 1 . 2]"
1 33 ARG 2.359 0.225 9 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 CYS H 3.560 . 3.560 2.746 2.170 3.579 0.019 7 0 "[ . 1 . 2]" 1
2 1 1 ASN HB2 1 1 ASN HD22 4.230 . 4.230 2.837 2.260 3.626 . 0 0 "[ . 1 . 2]" 1
3 1 1 ASN HB3 1 2 CYS H 4.720 . 4.720 3.312 1.929 4.455 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HB2 3.410 . 3.410 3.457 2.585 3.647 0.237 10 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 2 CYS HB3 3.750 . 3.750 3.000 2.500 3.736 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 3 ALA H 4.370 . 4.370 4.432 3.629 4.549 0.179 16 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 3 ALA H 3.540 . 3.540 2.575 2.328 3.273 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 16 CYS H 4.980 . 4.980 5.028 3.429 5.209 0.229 12 0 "[ . 1 . 2]" 1
9 1 2 CYS HB2 1 3 ALA H 3.740 . 3.740 2.394 1.791 3.793 0.053 1 0 "[ . 1 . 2]" 1
10 1 2 CYS HB2 1 16 CYS HA 3.240 . 3.240 2.570 2.277 4.188 0.948 1 1 "[+ . 1 . 2]" 1
11 1 2 CYS HB3 1 3 ALA H 3.800 . 3.800 3.400 2.522 3.724 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS HB3 1 16 CYS H 4.300 . 4.300 4.251 3.932 4.519 0.219 17 0 "[ . 1 . 2]" 1
13 1 2 CYS HB3 1 16 CYS HA 3.840 . 3.840 2.742 2.317 3.989 0.149 7 0 "[ . 1 . 2]" 1
14 1 3 ALA H 1 3 ALA MB 3.430 . 3.430 2.206 2.055 2.620 . 0 0 "[ . 1 . 2]" 1
15 1 3 ALA H 1 4 LYS H 5.420 . 5.420 4.521 4.361 4.633 . 0 0 "[ . 1 . 2]" 1
16 1 3 ALA H 1 15 CYS HA 4.060 . 4.060 3.304 2.275 4.094 0.034 17 0 "[ . 1 . 2]" 1
17 1 3 ALA H 1 16 CYS H 4.560 . 4.560 3.277 2.420 3.719 . 0 0 "[ . 1 . 2]" 1
18 1 3 ALA H 1 16 CYS HA 4.290 . 4.290 4.142 3.385 4.582 0.292 17 0 "[ . 1 . 2]" 1
19 1 3 ALA H 1 19 LEU MD1 4.680 . 4.680 4.688 3.834 4.921 0.241 20 0 "[ . 1 . 2]" 1
20 1 3 ALA HA 1 4 LYS H 3.140 . 3.140 2.274 2.136 2.618 . 0 0 "[ . 1 . 2]" 1
21 1 3 ALA MB 1 4 LYS H 3.670 . 3.670 2.721 2.059 3.193 . 0 0 "[ . 1 . 2]" 1
22 1 3 ALA MB 1 4 LYS HA 4.290 . 4.290 4.002 3.650 4.254 . 0 0 "[ . 1 . 2]" 1
23 1 3 ALA MB 1 5 GLU H 4.650 . 4.650 4.765 2.569 5.093 0.443 14 0 "[ . 1 . 2]" 1
24 1 3 ALA MB 1 6 GLY H 5.080 . 5.080 5.101 4.679 5.220 0.140 13 0 "[ . 1 . 2]" 1
25 1 3 ALA MB 1 7 GLU H 4.250 . 4.250 3.830 3.434 4.120 . 0 0 "[ . 1 . 2]" 1
26 1 3 ALA MB 1 8 VAL H 4.520 . 4.520 4.441 2.927 4.639 0.119 16 0 "[ . 1 . 2]" 1
27 1 3 ALA MB 1 13 SER HA 4.120 . 4.120 4.193 4.077 4.384 0.264 6 0 "[ . 1 . 2]" 1
28 1 3 ALA MB 1 13 SER HB2 4.280 . 4.280 2.602 2.237 3.182 . 0 0 "[ . 1 . 2]" 1
29 1 3 ALA MB 1 13 SER HB3 4.400 . 4.400 2.192 2.089 2.350 . 0 0 "[ . 1 . 2]" 1
30 1 3 ALA MB 1 14 LYS H 4.890 . 4.890 3.644 3.022 4.178 . 0 0 "[ . 1 . 2]" 1
31 1 3 ALA MB 1 15 CYS H 4.480 . 4.480 2.580 2.249 3.651 . 0 0 "[ . 1 . 2]" 1
32 1 3 ALA MB 1 16 CYS H 4.040 . 4.040 3.733 2.833 4.192 0.152 17 0 "[ . 1 . 2]" 1
33 1 3 ALA MB 1 29 CYS H 4.700 . 4.700 4.026 3.558 4.442 . 0 0 "[ . 1 . 2]" 1
34 1 3 ALA MB 1 29 CYS HB3 4.350 . 4.350 3.214 2.495 3.709 . 0 0 "[ . 1 . 2]" 1
35 1 4 LYS H 1 4 LYS QB 3.630 . 3.630 2.604 2.198 3.152 . 0 0 "[ . 1 . 2]" 1
36 1 4 LYS H 1 4 LYS HG2 3.510 . 3.510 3.502 2.944 3.835 0.325 15 0 "[ . 1 . 2]" 1
37 1 4 LYS H 1 4 LYS HG3 3.690 . 3.690 2.693 1.958 4.298 0.608 15 1 "[ . 1 + 2]" 1
38 1 4 LYS H 1 7 GLU QB 3.810 . 3.810 2.487 1.876 3.268 . 0 0 "[ . 1 . 2]" 1
39 1 4 LYS H 1 7 GLU HG2 3.880 . 3.880 2.972 2.191 3.944 0.064 20 0 "[ . 1 . 2]" 1
40 1 4 LYS H 1 7 GLU HG3 4.130 . 4.130 2.399 1.656 3.906 . 0 0 "[ . 1 . 2]" 1
41 1 4 LYS HA 1 4 LYS HD3 3.860 . 3.860 3.943 2.320 4.227 0.367 7 0 "[ . 1 . 2]" 1
42 1 4 LYS HA 1 4 LYS HG3 3.300 . 3.300 3.218 2.565 3.615 0.315 11 0 "[ . 1 . 2]" 1
43 1 4 LYS HA 1 5 GLU H 3.590 . 3.590 2.283 2.195 2.845 . 0 0 "[ . 1 . 2]" 1
44 1 4 LYS HA 1 16 CYS H 5.230 . 5.230 5.023 3.588 5.383 0.153 5 0 "[ . 1 . 2]" 1
45 1 4 LYS HA 1 19 LEU MD1 3.670 . 3.670 2.728 2.141 3.030 . 0 0 "[ . 1 . 2]" 1
46 1 4 LYS HA 1 19 LEU MD2 4.750 . 4.750 4.768 4.462 5.063 0.313 20 0 "[ . 1 . 2]" 1
47 1 5 GLU H 1 5 GLU HG2 4.320 . 4.320 4.505 4.473 4.542 0.222 16 0 "[ . 1 . 2]" 1
48 1 5 GLU H 1 5 GLU HG3 4.190 . 4.190 4.280 4.245 4.308 0.118 17 0 "[ . 1 . 2]" 1
49 1 5 GLU H 1 6 GLY H 4.680 . 4.680 4.367 3.851 4.507 . 0 0 "[ . 1 . 2]" 1
50 1 5 GLU H 1 19 LEU MD1 . . 3.750 2.192 1.771 2.574 . 0 0 "[ . 1 . 2]" 1
51 1 5 GLU H 1 19 LEU MD2 4.460 . 4.460 3.445 3.211 3.806 . 0 0 "[ . 1 . 2]" 1
52 1 5 GLU HA 1 5 GLU HG2 3.990 . 3.990 2.932 2.332 3.044 . 0 0 "[ . 1 . 2]" 1
53 1 5 GLU HA 1 5 GLU HG3 3.990 . 3.990 2.438 2.407 2.546 . 0 0 "[ . 1 . 2]" 1
54 1 5 GLU HA 1 6 GLY H 3.580 . 3.580 2.143 2.122 2.163 . 0 0 "[ . 1 . 2]" 1
55 1 5 GLU HA 1 7 GLU H 4.280 . 4.280 3.417 3.310 3.612 . 0 0 "[ . 1 . 2]" 1
56 1 5 GLU HA 1 19 LEU MD1 . . 3.620 2.487 2.256 2.935 . 0 0 "[ . 1 . 2]" 1
57 1 5 GLU HA 1 19 LEU MD2 . . 3.980 2.972 2.604 3.215 . 0 0 "[ . 1 . 2]" 1
58 1 5 GLU HA 1 29 CYS HB2 4.020 . 4.020 4.033 3.716 4.150 0.130 20 0 "[ . 1 . 2]" 1
59 1 5 GLU HA 1 29 CYS HB3 4.120 . 4.120 3.335 2.365 3.692 . 0 0 "[ . 1 . 2]" 1
60 1 5 GLU QB 1 6 GLY H 3.950 . 3.950 3.828 3.621 3.926 . 0 0 "[ . 1 . 2]" 1
61 1 5 GLU QB 1 19 LEU MD2 3.480 . 3.480 2.385 2.204 2.938 . 0 0 "[ . 1 . 2]" 1
62 1 5 GLU HG2 1 6 GLY H 4.190 . 4.190 3.193 2.635 3.518 . 0 0 "[ . 1 . 2]" 1
63 1 5 GLU HG3 1 6 GLY H 4.340 . 4.340 3.405 3.068 4.014 . 0 0 "[ . 1 . 2]" 1
64 1 5 GLU HG3 1 30 GLU HA 4.270 . 4.270 2.722 2.347 3.205 . 0 0 "[ . 1 . 2]" 1
65 1 6 GLY H 1 7 GLU H 4.260 . 4.260 2.197 1.891 2.462 . 0 0 "[ . 1 . 2]" 1
66 1 6 GLY H 1 19 LEU MD1 4.490 . 4.490 4.159 3.767 4.505 0.015 5 0 "[ . 1 . 2]" 1
67 1 6 GLY H 1 19 LEU MD2 5.180 . 5.180 4.544 4.227 4.925 . 0 0 "[ . 1 . 2]" 1
68 1 6 GLY H 1 28 TYR HB3 4.810 . 4.810 3.914 3.655 4.237 . 0 0 "[ . 1 . 2]" 1
69 1 6 GLY H 1 28 TYR QD 5.320 . 5.320 3.666 3.028 3.900 . 0 0 "[ . 1 . 2]" 1
70 1 6 GLY H 1 29 CYS H 4.760 . 4.760 3.874 3.467 4.355 . 0 0 "[ . 1 . 2]" 1
71 1 6 GLY H 1 29 CYS HB2 4.300 . 4.300 3.972 3.512 4.221 . 0 0 "[ . 1 . 2]" 1
72 1 6 GLY H 1 29 CYS HB3 4.440 . 4.440 4.037 2.717 4.561 0.121 18 0 "[ . 1 . 2]" 1
73 1 6 GLY H 1 30 GLU HA 5.050 . 5.050 4.093 3.672 4.867 . 0 0 "[ . 1 . 2]" 1
74 1 6 GLY HA2 1 7 GLU H 4.310 . 4.310 3.250 3.075 3.351 . 0 0 "[ . 1 . 2]" 1
75 1 6 GLY HA2 1 28 TYR QD 4.850 . 4.850 2.579 2.311 2.861 . 0 0 "[ . 1 . 2]" 1
76 1 6 GLY HA2 1 28 TYR QE 5.500 . 5.500 3.963 3.255 4.207 . 0 0 "[ . 1 . 2]" 1
77 1 6 GLY HA3 1 7 GLU H 4.210 . 4.210 3.321 3.229 3.485 . 0 0 "[ . 1 . 2]" 1
78 1 6 GLY HA3 1 28 TYR QD 4.280 . 4.280 3.944 3.674 4.314 0.034 18 0 "[ . 1 . 2]" 1
79 1 6 GLY HA3 1 28 TYR QE 4.690 . 4.690 4.648 4.278 4.780 0.090 5 0 "[ . 1 . 2]" 1
80 1 7 GLU H 1 7 GLU QB 3.670 . 3.670 2.363 2.148 2.556 . 0 0 "[ . 1 . 2]" 1
81 1 7 GLU H 1 7 GLU HG2 4.010 . 4.010 3.124 2.522 4.114 0.104 10 0 "[ . 1 . 2]" 1
82 1 7 GLU H 1 7 GLU HG3 4.000 . 4.000 3.985 2.789 4.245 0.245 10 0 "[ . 1 . 2]" 1
83 1 7 GLU H 1 28 TYR HA 4.980 . 4.980 4.892 4.530 5.058 0.078 19 0 "[ . 1 . 2]" 1
84 1 7 GLU H 1 28 TYR HB3 5.260 . 5.260 4.483 4.093 4.681 . 0 0 "[ . 1 . 2]" 1
85 1 7 GLU H 1 28 TYR QD 5.500 . 5.500 3.553 3.185 3.941 . 0 0 "[ . 1 . 2]" 1
86 1 7 GLU H 1 29 CYS H 4.980 . 4.980 3.482 3.151 3.911 . 0 0 "[ . 1 . 2]" 1
87 1 7 GLU H 1 29 CYS HB2 4.380 . 4.380 3.338 3.041 3.642 . 0 0 "[ . 1 . 2]" 1
88 1 7 GLU H 1 29 CYS HB3 4.460 . 4.460 4.116 2.718 4.604 0.144 18 0 "[ . 1 . 2]" 1
89 1 7 GLU HA 1 7 GLU HG2 3.670 . 3.670 2.865 2.355 3.592 . 0 0 "[ . 1 . 2]" 1
90 1 7 GLU HA 1 7 GLU HG3 3.620 . 3.620 3.428 2.403 3.703 0.083 16 0 "[ . 1 . 2]" 1
91 1 7 GLU HA 1 8 VAL H 3.630 . 3.630 2.364 2.223 3.468 . 0 0 "[ . 1 . 2]" 1
92 1 7 GLU HA 1 28 TYR QD 4.610 . 4.610 3.867 3.494 4.123 . 0 0 "[ . 1 . 2]" 1
93 1 7 GLU HA 1 28 TYR QE 5.260 . 5.260 3.456 2.990 3.835 . 0 0 "[ . 1 . 2]" 1
94 1 7 GLU HA 1 29 CYS H 5.360 . 5.360 4.940 4.628 5.566 0.206 13 0 "[ . 1 . 2]" 1
95 1 7 GLU QB 1 8 VAL H 3.940 . 3.940 2.617 1.862 2.817 . 0 0 "[ . 1 . 2]" 1
96 1 8 VAL H 1 8 VAL HB 3.700 . 3.700 3.159 2.579 3.770 0.070 13 0 "[ . 1 . 2]" 1
97 1 8 VAL H 1 9 CYS H 5.160 . 5.160 4.568 4.004 4.640 . 0 0 "[ . 1 . 2]" 1
98 1 8 VAL H 1 28 TYR HA 5.500 . 5.500 4.652 4.010 4.911 . 0 0 "[ . 1 . 2]" 1
99 1 8 VAL H 1 28 TYR QD 4.600 . 4.600 4.573 4.263 4.704 0.104 13 0 "[ . 1 . 2]" 1
100 1 8 VAL H 1 28 TYR QE 5.160 . 5.160 4.133 3.608 5.235 0.075 13 0 "[ . 1 . 2]" 1
101 1 8 VAL HA 1 9 CYS H 3.380 . 3.380 2.220 2.140 2.286 . 0 0 "[ . 1 . 2]" 1
102 1 8 VAL HA 1 28 TYR HA 4.080 . 4.080 2.317 2.264 2.525 . 0 0 "[ . 1 . 2]" 1
103 1 8 VAL HA 1 28 TYR QD 3.910 . 3.910 3.411 2.897 3.698 . 0 0 "[ . 1 . 2]" 1
104 1 8 VAL HA 1 28 TYR QE 4.450 . 4.450 3.816 3.203 4.173 . 0 0 "[ . 1 . 2]" 1
105 1 8 VAL HA 1 29 CYS H 4.200 . 4.200 3.632 3.110 3.813 . 0 0 "[ . 1 . 2]" 1
106 1 8 VAL HB 1 9 CYS H 3.910 . 3.910 3.622 2.820 4.076 0.166 1 0 "[ . 1 . 2]" 1
107 1 8 VAL HB 1 28 TYR QD 4.290 . 4.290 4.263 3.720 4.488 0.198 3 0 "[ . 1 . 2]" 1
108 1 8 VAL HB 1 28 TYR QE 4.370 . 4.370 3.494 2.580 4.035 . 0 0 "[ . 1 . 2]" 1
109 1 8 VAL MG2 1 13 SER HB2 5.260 . 5.260 4.722 3.712 5.353 0.093 10 0 "[ . 1 . 2]" 1
110 1 9 CYS H 1 9 CYS HB2 3.730 . 3.730 3.706 3.483 3.883 0.153 6 0 "[ . 1 . 2]" 1
111 1 9 CYS H 1 9 CYS HB3 3.520 . 3.520 2.954 2.433 3.599 0.079 20 0 "[ . 1 . 2]" 1
112 1 9 CYS H 1 21 CYS HB2 4.530 . 4.530 4.476 3.850 5.266 0.736 15 1 "[ . 1 + 2]" 1
113 1 9 CYS H 1 27 PRO QB 4.130 . 4.130 3.501 3.127 3.993 . 0 0 "[ . 1 . 2]" 1
114 1 9 CYS H 1 27 PRO HD2 4.700 . 4.700 3.850 3.410 4.429 . 0 0 "[ . 1 . 2]" 1
115 1 9 CYS H 1 27 PRO HD3 5.400 . 5.400 5.397 5.068 5.696 0.296 15 0 "[ . 1 . 2]" 1
116 1 9 CYS H 1 27 PRO HG2 4.870 . 4.870 4.352 3.137 4.993 0.123 14 0 "[ . 1 . 2]" 1
117 1 9 CYS H 1 28 TYR H 4.360 . 4.360 4.493 4.388 4.618 0.258 19 0 "[ . 1 . 2]" 1
118 1 9 CYS H 1 28 TYR HA 4.060 . 4.060 2.839 2.438 3.048 . 0 0 "[ . 1 . 2]" 1
119 1 9 CYS H 1 28 TYR QD 4.820 . 4.820 4.351 3.731 4.593 . 0 0 "[ . 1 . 2]" 1
120 1 9 CYS H 1 28 TYR QE 5.230 . 5.230 5.262 4.671 5.480 0.250 13 0 "[ . 1 . 2]" 1
121 1 9 CYS H 1 29 CYS H 5.170 . 5.170 4.005 3.440 4.429 . 0 0 "[ . 1 . 2]" 1
122 1 9 CYS HA 1 13 SER H 4.870 . 4.870 2.066 1.736 2.596 . 0 0 "[ . 1 . 2]" 1
123 1 9 CYS HA 1 13 SER HB2 4.180 . 4.180 3.243 2.291 4.200 0.020 5 0 "[ . 1 . 2]" 1
124 1 9 CYS HA 1 13 SER HB3 4.380 . 4.380 3.186 2.504 3.944 . 0 0 "[ . 1 . 2]" 1
125 1 9 CYS HB3 1 13 SER H 4.410 . 4.410 4.468 3.764 4.934 0.524 18 1 "[ . 1 . + 2]" 1
126 1 10 GLY H 1 11 TRP H 4.540 . 4.540 2.518 2.407 2.622 . 0 0 "[ . 1 . 2]" 1
127 1 10 GLY H 1 11 TRP HA 4.570 . 4.570 4.767 4.659 4.924 0.354 10 0 "[ . 1 . 2]" 1
128 1 10 GLY H 1 11 TRP HD1 5.500 . 5.500 5.488 5.338 5.592 0.092 4 0 "[ . 1 . 2]" 1
129 1 10 GLY H 1 12 GLY H 5.270 . 5.270 3.053 2.842 3.221 . 0 0 "[ . 1 . 2]" 1
130 1 10 GLY H 1 13 SER H 4.840 . 4.840 2.792 2.560 3.126 . 0 0 "[ . 1 . 2]" 1
131 1 10 GLY H 1 13 SER HA 4.550 . 4.550 4.640 4.569 4.737 0.187 7 0 "[ . 1 . 2]" 1
132 1 10 GLY H 1 13 SER HB3 4.580 . 4.580 4.583 4.124 4.880 0.300 20 0 "[ . 1 . 2]" 1
133 1 10 GLY H 1 14 LYS H 5.500 . 5.500 4.887 4.814 5.013 . 0 0 "[ . 1 . 2]" 1
134 1 10 GLY H 1 23 LEU MD1 4.760 . 4.760 4.941 4.817 5.211 0.451 20 0 "[ . 1 . 2]" 1
135 1 10 GLY HA2 1 11 TRP H 3.860 . 3.860 3.385 3.296 3.429 . 0 0 "[ . 1 . 2]" 1
136 1 10 GLY HA2 1 11 TRP HD1 5.500 . 5.500 5.495 5.417 5.594 0.094 14 0 "[ . 1 . 2]" 1
137 1 10 GLY HA2 1 11 TRP HE3 5.470 . 5.470 5.560 5.503 5.653 0.183 15 0 "[ . 1 . 2]" 1
138 1 10 GLY HA2 1 12 GLY H 4.540 . 4.540 4.476 4.139 4.600 0.060 6 0 "[ . 1 . 2]" 1
139 1 10 GLY HA3 1 11 TRP H 3.840 . 3.840 3.132 3.066 3.220 . 0 0 "[ . 1 . 2]" 1
140 1 10 GLY HA3 1 11 TRP HD1 5.500 . 5.500 4.096 3.978 4.188 . 0 0 "[ . 1 . 2]" 1
141 1 10 GLY HA3 1 11 TRP HE3 5.440 . 5.440 5.437 5.347 5.569 0.129 20 0 "[ . 1 . 2]" 1
142 1 10 GLY HA3 1 12 GLY H 4.870 . 4.870 4.622 4.516 4.720 . 0 0 "[ . 1 . 2]" 1
143 1 11 TRP H 1 11 TRP HB2 3.270 . 3.270 2.885 2.809 2.933 . 0 0 "[ . 1 . 2]" 1
144 1 11 TRP H 1 11 TRP HB3 3.670 . 3.670 3.881 3.848 3.906 0.236 4 0 "[ . 1 . 2]" 1
145 1 11 TRP H 1 11 TRP HD1 4.750 . 4.750 3.564 3.471 3.705 . 0 0 "[ . 1 . 2]" 1
146 1 11 TRP H 1 11 TRP HE3 5.500 . 5.500 4.873 4.851 4.920 . 0 0 "[ . 1 . 2]" 1
147 1 11 TRP H 1 12 GLY H 4.040 . 4.040 1.625 1.554 1.871 . 0 0 "[ . 1 . 2]" 1
148 1 11 TRP H 1 12 GLY HA3 5.020 . 5.020 4.073 3.993 4.173 . 0 0 "[ . 1 . 2]" 1
149 1 11 TRP H 1 13 SER H 4.720 . 4.720 2.829 2.623 2.954 . 0 0 "[ . 1 . 2]" 1
150 1 11 TRP HA 1 11 TRP HD1 4.180 . 4.180 4.506 4.474 4.529 0.349 1 0 "[ . 1 . 2]" 1
151 1 11 TRP HA 1 11 TRP HE3 4.210 . 4.210 2.362 2.265 2.414 . 0 0 "[ . 1 . 2]" 1
152 1 11 TRP HA 1 11 TRP HZ3 5.430 . 5.430 4.642 4.537 4.698 . 0 0 "[ . 1 . 2]" 1
153 1 11 TRP HB2 1 11 TRP HE3 3.950 . 3.950 4.182 4.173 4.194 0.244 4 0 "[ . 1 . 2]" 1
154 1 11 TRP HB2 1 12 GLY H 4.360 . 4.360 3.388 3.230 3.804 . 0 0 "[ . 1 . 2]" 1
155 1 11 TRP HB3 1 11 TRP HE3 4.020 . 4.020 2.854 2.829 2.919 . 0 0 "[ . 1 . 2]" 1
156 1 11 TRP HD1 1 12 GLY H 5.230 . 5.230 4.802 4.593 5.285 0.055 15 0 "[ . 1 . 2]" 1
157 1 11 TRP HD1 1 26 ILE HA 4.700 . 4.700 2.989 2.346 3.709 . 0 0 "[ . 1 . 2]" 1
158 1 11 TRP HD1 1 27 PRO QB 5.260 . 5.260 5.052 4.659 5.531 0.271 15 0 "[ . 1 . 2]" 1
159 1 11 TRP HD1 1 27 PRO HD2 4.680 . 4.680 2.377 2.297 2.879 . 0 0 "[ . 1 . 2]" 1
160 1 11 TRP HD1 1 27 PRO HD3 4.910 . 4.910 3.371 2.913 4.529 . 0 0 "[ . 1 . 2]" 1
161 1 11 TRP HD1 1 27 PRO HG2 5.230 . 5.230 3.996 3.683 4.359 . 0 0 "[ . 1 . 2]" 1
162 1 11 TRP HD1 1 27 PRO HG3 4.740 . 4.740 4.836 4.686 5.029 0.289 13 0 "[ . 1 . 2]" 1
163 1 11 TRP HE1 1 26 ILE HA 4.730 . 4.730 3.472 2.696 4.225 . 0 0 "[ . 1 . 2]" 1
164 1 11 TRP HE1 1 26 ILE MD 5.500 . 5.500 5.310 3.772 6.265 0.765 20 2 "[ . 1 - . +]" 1
165 1 11 TRP HE1 1 27 PRO HD2 5.230 . 5.230 2.552 2.058 2.826 . 0 0 "[ . 1 . 2]" 1
166 1 11 TRP HE1 1 27 PRO HD3 5.240 . 5.240 2.160 1.733 2.857 . 0 0 "[ . 1 . 2]" 1
167 1 11 TRP HE3 1 12 GLY H 5.500 . 5.500 5.603 5.472 5.655 0.155 4 0 "[ . 1 . 2]" 1
168 1 11 TRP HZ2 1 27 PRO HD2 5.500 . 5.500 5.219 4.632 5.467 . 0 0 "[ . 1 . 2]" 1
169 1 11 TRP HZ2 1 27 PRO HD3 5.500 . 5.500 4.546 4.032 5.038 . 0 0 "[ . 1 . 2]" 1
170 1 12 GLY H 1 13 SER H 3.870 . 3.870 1.759 1.568 1.913 . 0 0 "[ . 1 . 2]" 1
171 1 12 GLY H 1 13 SER HA 4.810 . 4.810 4.366 4.184 4.502 . 0 0 "[ . 1 . 2]" 1
172 1 12 GLY HA2 1 13 SER H 4.260 . 4.260 3.520 3.414 3.566 . 0 0 "[ . 1 . 2]" 1
173 1 12 GLY HA3 1 13 SER H 4.160 . 4.160 2.942 2.829 3.096 . 0 0 "[ . 1 . 2]" 1
174 1 13 SER H 1 13 SER HB2 4.160 . 4.160 2.928 2.449 3.302 . 0 0 "[ . 1 . 2]" 1
175 1 13 SER H 1 13 SER HB3 3.850 . 3.850 3.252 2.795 3.824 . 0 0 "[ . 1 . 2]" 1
176 1 13 SER H 1 14 LYS H 4.750 . 4.750 4.414 4.334 4.474 . 0 0 "[ . 1 . 2]" 1
177 1 13 SER HA 1 14 LYS H 3.240 . 3.240 2.467 2.247 2.710 . 0 0 "[ . 1 . 2]" 1
178 1 13 SER HA 1 15 CYS H 5.500 . 5.500 4.340 3.856 4.687 . 0 0 "[ . 1 . 2]" 1
179 1 13 SER HB2 1 14 LYS H 4.390 . 4.390 3.774 3.582 4.089 . 0 0 "[ . 1 . 2]" 1
180 1 13 SER HB3 1 14 LYS H 4.500 . 4.500 2.900 2.264 3.698 . 0 0 "[ . 1 . 2]" 1
181 1 14 LYS H 1 14 LYS HB2 4.070 . 4.070 3.084 2.517 3.937 . 0 0 "[ . 1 . 2]" 1
182 1 14 LYS H 1 14 LYS HB3 3.640 . 3.640 3.627 3.188 3.830 0.190 16 0 "[ . 1 . 2]" 1
183 1 14 LYS H 1 14 LYS HG3 3.890 . 3.890 3.093 2.467 3.512 . 0 0 "[ . 1 . 2]" 1
184 1 14 LYS H 1 15 CYS H 4.850 . 4.850 2.410 2.103 2.770 . 0 0 "[ . 1 . 2]" 1
185 1 14 LYS H 1 15 CYS HB2 4.980 . 4.980 5.109 4.992 5.249 0.269 14 0 "[ . 1 . 2]" 1
186 1 14 LYS HA 1 15 CYS H 3.400 . 3.400 2.904 2.797 3.068 . 0 0 "[ . 1 . 2]" 1
187 1 15 CYS H 1 15 CYS HB2 4.070 . 4.070 3.362 3.313 3.464 . 0 0 "[ . 1 . 2]" 1
188 1 15 CYS H 1 15 CYS HB3 3.900 . 3.900 4.056 4.018 4.075 0.175 15 0 "[ . 1 . 2]" 1
189 1 15 CYS H 1 16 CYS H 5.500 . 5.500 4.076 3.758 4.480 . 0 0 "[ . 1 . 2]" 1
190 1 15 CYS H 1 29 CYS HB2 4.590 . 4.590 4.608 4.165 4.836 0.246 6 0 "[ . 1 . 2]" 1
191 1 15 CYS HA 1 16 CYS H 3.450 . 3.450 2.187 2.118 2.410 . 0 0 "[ . 1 . 2]" 1
192 1 15 CYS HB2 1 19 LEU H 4.350 . 4.350 4.446 4.178 4.558 0.208 20 0 "[ . 1 . 2]" 1
193 1 15 CYS HB2 1 20 ASP H 5.070 . 5.070 5.162 4.893 5.321 0.251 7 0 "[ . 1 . 2]" 1
194 1 15 CYS HB3 1 16 CYS H 4.210 . 4.210 3.207 2.426 3.688 . 0 0 "[ . 1 . 2]" 1
195 1 15 CYS HB3 1 19 LEU H 4.470 . 4.470 2.877 2.596 3.461 . 0 0 "[ . 1 . 2]" 1
196 1 16 CYS H 1 16 CYS HB2 4.190 . 4.190 2.421 2.086 2.879 . 0 0 "[ . 1 . 2]" 1
197 1 16 CYS H 1 16 CYS HB3 3.930 . 3.930 3.278 2.827 3.576 . 0 0 "[ . 1 . 2]" 1
198 1 16 CYS H 1 17 HIS H 4.720 . 4.720 2.893 2.077 3.222 . 0 0 "[ . 1 . 2]" 1
199 1 16 CYS H 1 19 LEU HB2 4.780 . 4.780 3.335 3.046 3.878 . 0 0 "[ . 1 . 2]" 1
200 1 16 CYS H 1 19 LEU MD1 4.070 . 4.070 3.042 2.782 3.284 . 0 0 "[ . 1 . 2]" 1
201 1 16 CYS HA 1 17 HIS H 3.540 . 3.540 3.556 3.529 3.571 0.031 14 0 "[ . 1 . 2]" 1
202 1 16 CYS HA 1 18 GLY H 4.730 . 4.730 4.901 3.606 5.123 0.393 4 0 "[ . 1 . 2]" 1
203 1 16 CYS HB2 1 17 HIS H 3.810 . 3.810 2.835 1.997 3.593 . 0 0 "[ . 1 . 2]" 1
204 1 16 CYS HB2 1 19 LEU MD1 4.530 . 4.530 3.800 3.209 4.620 0.090 18 0 "[ . 1 . 2]" 1
205 1 16 CYS HB3 1 17 HIS H 3.950 . 3.950 2.847 2.048 3.661 . 0 0 "[ . 1 . 2]" 1
206 1 17 HIS H 1 18 GLY H 4.150 . 4.150 1.839 1.647 2.644 . 0 0 "[ . 1 . 2]" 1
207 1 17 HIS H 1 19 LEU H 5.370 . 5.370 2.487 2.334 3.033 . 0 0 "[ . 1 . 2]" 1
208 1 17 HIS H 1 19 LEU HB3 5.220 . 5.220 5.313 5.190 5.526 0.306 20 0 "[ . 1 . 2]" 1
209 1 17 HIS H 1 19 LEU MD1 4.130 . 4.130 4.023 2.692 4.319 0.189 12 0 "[ . 1 . 2]" 1
210 1 17 HIS HA 1 18 GLY H 3.180 . 3.180 3.391 3.009 3.445 0.265 2 0 "[ . 1 . 2]" 1
211 1 17 HIS HA 1 19 LEU H 3.880 . 3.880 3.771 3.587 4.185 0.305 18 0 "[ . 1 . 2]" 1
212 1 17 HIS HB2 1 18 GLY H 3.740 . 3.740 3.465 3.102 3.860 0.120 8 0 "[ . 1 . 2]" 1
213 1 17 HIS HB3 1 18 GLY H 3.930 . 3.930 3.424 2.776 4.280 0.350 8 0 "[ . 1 . 2]" 1
214 1 18 GLY H 1 19 LEU H 3.770 . 3.770 2.371 2.281 2.416 . 0 0 "[ . 1 . 2]" 1
215 1 18 GLY H 1 19 LEU MD1 5.220 . 5.220 4.458 4.222 4.589 . 0 0 "[ . 1 . 2]" 1
216 1 18 GLY H 1 19 LEU MD2 5.110 . 5.110 5.098 4.708 5.324 0.214 6 0 "[ . 1 . 2]" 1
217 1 18 GLY H 1 19 LEU HG 4.540 . 4.540 3.775 3.492 3.941 . 0 0 "[ . 1 . 2]" 1
218 1 18 GLY HA2 1 19 LEU H 4.120 . 4.120 3.248 3.226 3.285 . 0 0 "[ . 1 . 2]" 1
219 1 18 GLY HA3 1 19 LEU H 4.090 . 4.090 3.284 3.198 3.321 . 0 0 "[ . 1 . 2]" 1
220 1 19 LEU H 1 19 LEU HB2 3.770 . 3.770 2.528 2.454 2.616 . 0 0 "[ . 1 . 2]" 1
221 1 19 LEU H 1 19 LEU HB3 3.990 . 3.990 3.689 3.573 3.739 . 0 0 "[ . 1 . 2]" 1
222 1 19 LEU H 1 19 LEU MD1 4.450 . 4.450 3.780 3.095 3.928 . 0 0 "[ . 1 . 2]" 1
223 1 19 LEU H 1 19 LEU MD2 4.420 . 4.420 3.920 3.427 4.187 . 0 0 "[ . 1 . 2]" 1
224 1 19 LEU H 1 19 LEU HG 3.860 . 3.860 2.826 1.873 3.097 . 0 0 "[ . 1 . 2]" 1
225 1 19 LEU H 1 20 ASP H 5.500 . 5.500 4.481 4.306 4.646 . 0 0 "[ . 1 . 2]" 1
226 1 19 LEU H 1 31 LYS HA 4.990 . 4.990 5.111 5.064 5.179 0.189 1 0 "[ . 1 . 2]" 1
227 1 19 LEU HA 1 20 ASP H 3.590 . 3.590 2.346 2.266 2.744 . 0 0 "[ . 1 . 2]" 1
228 1 19 LEU HA 1 32 TYR H 4.160 . 4.160 3.722 2.731 4.247 0.087 5 0 "[ . 1 . 2]" 1
229 1 19 LEU HB2 1 20 ASP H 4.230 . 4.230 3.745 3.077 3.915 . 0 0 "[ . 1 . 2]" 1
230 1 19 LEU HB3 1 20 ASP H 4.130 . 4.130 2.575 1.808 2.739 . 0 0 "[ . 1 . 2]" 1
231 1 19 LEU HB3 1 29 CYS HB3 3.870 . 3.870 2.704 2.266 4.069 0.199 6 0 "[ . 1 . 2]" 1
232 1 19 LEU HB3 1 30 GLU H 4.830 . 4.830 3.448 2.962 3.846 . 0 0 "[ . 1 . 2]" 1
233 1 19 LEU MD1 1 20 ASP H 4.580 . 4.580 4.612 4.097 4.723 0.143 15 0 "[ . 1 . 2]" 1
234 1 19 LEU MD1 1 29 CYS HB3 3.880 . 3.880 2.312 2.043 3.076 . 0 0 "[ . 1 . 2]" 1
235 1 19 LEU MD1 1 30 GLU H 4.680 . 4.680 4.752 4.454 5.013 0.333 13 0 "[ . 1 . 2]" 1
236 1 19 LEU MD1 1 31 LYS H 4.730 . 4.730 4.778 4.634 5.155 0.425 9 0 "[ . 1 . 2]" 1
237 1 19 LEU MD2 1 20 ASP H 4.250 . 4.250 3.217 3.016 3.508 . 0 0 "[ . 1 . 2]" 1
238 1 19 LEU MD2 1 29 CYS H 5.500 . 5.500 5.676 5.553 5.816 0.316 9 0 "[ . 1 . 2]" 1
239 1 19 LEU MD2 1 29 CYS HB3 4.290 . 4.290 3.473 3.202 3.945 . 0 0 "[ . 1 . 2]" 1
240 1 19 LEU MD2 1 30 GLU H 4.780 . 4.780 3.744 3.354 4.205 . 0 0 "[ . 1 . 2]" 1
241 1 19 LEU MD2 1 30 GLU HG2 4.660 . 4.660 4.730 4.591 4.881 0.221 11 0 "[ . 1 . 2]" 1
242 1 19 LEU MD2 1 31 LYS H 4.410 . 4.410 2.569 2.378 3.438 . 0 0 "[ . 1 . 2]" 1
243 1 19 LEU MD2 1 31 LYS HA 3.540 . 3.540 2.319 2.004 2.689 . 0 0 "[ . 1 . 2]" 1
244 1 19 LEU MD2 1 31 LYS HB2 4.030 . 4.030 3.294 2.298 3.957 . 0 0 "[ . 1 . 2]" 1
245 1 19 LEU MD2 1 31 LYS HB3 . . 3.510 2.857 2.054 3.807 0.297 1 0 "[ . 1 . 2]" 1
246 1 19 LEU MD2 1 32 TYR H 4.320 . 4.320 4.179 3.262 4.593 0.273 14 0 "[ . 1 . 2]" 1
247 1 19 LEU HG 1 20 ASP H 4.940 . 4.940 4.743 4.460 4.863 . 0 0 "[ . 1 . 2]" 1
248 1 20 ASP H 1 20 ASP QB 3.690 . 3.690 2.637 2.379 3.119 . 0 0 "[ . 1 . 2]" 1
249 1 20 ASP H 1 21 CYS H 4.870 . 4.870 4.323 4.196 4.447 . 0 0 "[ . 1 . 2]" 1
250 1 20 ASP H 1 30 GLU H 4.330 . 4.330 2.964 2.612 3.416 . 0 0 "[ . 1 . 2]" 1
251 1 20 ASP H 1 31 LYS HA 4.710 . 4.710 3.291 2.950 3.743 . 0 0 "[ . 1 . 2]" 1
252 1 20 ASP H 1 32 TYR H 5.470 . 5.470 4.251 3.294 5.210 . 0 0 "[ . 1 . 2]" 1
253 1 20 ASP H 1 32 TYR HD1 5.500 . 5.500 4.982 2.962 5.739 0.239 11 0 "[ . 1 . 2]" 1
254 1 20 ASP HA 1 21 CYS H 3.310 . 3.310 2.201 2.150 2.310 . 0 0 "[ . 1 . 2]" 1
255 1 20 ASP QB 1 21 CYS HA 4.180 . 4.180 4.269 4.061 4.487 0.307 1 0 "[ . 1 . 2]" 1
256 1 20 ASP QB 1 32 TYR QD 4.330 . 4.330 2.978 2.215 4.415 0.085 5 0 "[ . 1 . 2]" 1
257 1 20 ASP QB 1 32 TYR QE 5.290 . 5.290 4.136 2.317 5.290 0.000 9 0 "[ . 1 . 2]" 1
258 1 21 CYS H 1 21 CYS HB2 3.710 . 3.710 3.577 2.948 3.874 0.164 17 0 "[ . 1 . 2]" 1
259 1 21 CYS H 1 21 CYS HB3 3.750 . 3.750 3.094 2.369 3.805 0.055 6 0 "[ . 1 . 2]" 1
260 1 21 CYS H 1 22 PRO HD2 5.380 . 5.380 4.857 4.737 5.093 . 0 0 "[ . 1 . 2]" 1
261 1 21 CYS H 1 22 PRO HD3 4.540 . 4.540 4.353 3.606 4.750 0.210 20 0 "[ . 1 . 2]" 1
262 1 21 CYS H 1 29 CYS HA 4.840 . 4.840 4.368 4.048 4.658 . 0 0 "[ . 1 . 2]" 1
263 1 21 CYS H 1 30 GLU H 5.130 . 5.130 4.810 4.508 5.238 0.108 9 0 "[ . 1 . 2]" 1
264 1 21 CYS HA 1 22 PRO HD2 3.980 . 3.980 2.286 2.153 2.433 . 0 0 "[ . 1 . 2]" 1
265 1 21 CYS HA 1 22 PRO HD3 3.600 . 3.600 2.246 2.134 2.391 . 0 0 "[ . 1 . 2]" 1
266 1 21 CYS HA 1 22 PRO HG2 4.030 . 4.030 4.396 4.319 4.482 0.452 13 0 "[ . 1 . 2]" 1
267 1 21 CYS HA 1 22 PRO HG3 4.080 . 4.080 4.368 4.289 4.430 0.350 5 0 "[ . 1 . 2]" 1
268 1 21 CYS HA 1 30 GLU H 4.770 . 4.770 3.526 3.301 3.904 . 0 0 "[ . 1 . 2]" 1
269 1 21 CYS HB2 1 22 PRO HD2 4.780 . 4.780 3.421 2.235 4.975 0.195 14 0 "[ . 1 . 2]" 1
270 1 21 CYS HB3 1 22 PRO HD2 4.670 . 4.670 4.033 2.530 4.928 0.258 15 0 "[ . 1 . 2]" 1
271 1 22 PRO HA 1 22 PRO HG2 3.890 . 3.890 3.898 3.840 3.976 0.086 14 0 "[ . 1 . 2]" 1
272 1 22 PRO HA 1 22 PRO HG3 4.160 . 4.160 3.782 3.091 4.039 . 0 0 "[ . 1 . 2]" 1
273 1 22 PRO HA 1 23 LEU H 3.210 . 3.210 2.364 2.266 2.529 . 0 0 "[ . 1 . 2]" 1
274 1 22 PRO HA 1 23 LEU MD1 4.610 . 4.610 3.928 2.959 4.831 0.221 20 0 "[ . 1 . 2]" 1
275 1 22 PRO HA 1 23 LEU MD2 4.820 . 4.820 3.913 2.705 5.152 0.332 19 0 "[ . 1 . 2]" 1
276 1 22 PRO HA 1 24 ALA H 5.420 . 5.420 5.212 4.050 5.549 0.129 1 0 "[ . 1 . 2]" 1
277 1 22 PRO HD2 1 24 ALA MB 5.420 . 5.420 4.950 4.506 5.443 0.023 10 0 "[ . 1 . 2]" 1
278 1 22 PRO HD2 1 30 GLU H 4.760 . 4.760 4.965 4.859 5.123 0.363 11 0 "[ . 1 . 2]" 1
279 1 22 PRO HD3 1 28 TYR H 4.400 . 4.400 4.526 4.372 4.763 0.363 14 0 "[ . 1 . 2]" 1
280 1 22 PRO HD3 1 30 GLU H 4.770 . 4.770 4.736 4.152 5.201 0.431 13 0 "[ . 1 . 2]" 1
281 1 23 LEU H 1 23 LEU QB 3.310 . 3.310 2.224 2.131 2.318 . 0 0 "[ . 1 . 2]" 1
282 1 23 LEU H 1 23 LEU MD1 3.890 . 3.890 3.139 2.250 3.935 0.045 4 0 "[ . 1 . 2]" 1
283 1 23 LEU H 1 23 LEU MD2 4.330 . 4.330 2.926 1.906 3.971 . 0 0 "[ . 1 . 2]" 1
284 1 23 LEU H 1 24 ALA H 5.010 . 5.010 3.915 2.674 4.223 . 0 0 "[ . 1 . 2]" 1
285 1 23 LEU H 1 24 ALA HA 5.210 . 5.210 5.189 4.581 5.406 0.196 14 0 "[ . 1 . 2]" 1
286 1 23 LEU H 1 24 ALA MB 4.510 . 4.510 4.407 4.221 4.564 0.054 20 0 "[ . 1 . 2]" 1
287 1 23 LEU HA 1 24 ALA H 3.320 . 3.320 2.301 2.125 2.990 . 0 0 "[ . 1 . 2]" 1
288 1 23 LEU QB 1 24 ALA H 3.790 . 3.790 3.706 3.616 3.880 0.090 20 0 "[ . 1 . 2]" 1
289 1 23 LEU MD1 1 24 ALA H 4.870 . 4.870 3.873 3.490 4.582 . 0 0 "[ . 1 . 2]" 1
290 1 24 ALA H 1 25 PHE H 5.330 . 5.330 4.228 3.744 4.527 . 0 0 "[ . 1 . 2]" 1
291 1 24 ALA H 1 27 PRO QB 4.130 . 4.130 3.208 2.619 3.514 . 0 0 "[ . 1 . 2]" 1
292 1 24 ALA H 1 27 PRO HD2 5.240 . 5.240 4.181 3.635 5.120 . 0 0 "[ . 1 . 2]" 1
293 1 24 ALA H 1 27 PRO HD3 5.500 . 5.500 3.268 2.824 4.198 . 0 0 "[ . 1 . 2]" 1
294 1 24 ALA H 1 27 PRO HG3 4.230 . 4.230 1.800 1.627 2.173 . 0 0 "[ . 1 . 2]" 1
295 1 24 ALA MB 1 25 PHE H 3.720 . 3.720 1.848 1.681 2.134 . 0 0 "[ . 1 . 2]" 1
296 1 24 ALA MB 1 25 PHE HB2 4.200 . 4.200 4.067 3.728 4.344 0.144 8 0 "[ . 1 . 2]" 1
297 1 24 ALA MB 1 25 PHE HB3 4.600 . 4.600 4.294 3.543 4.881 0.281 13 0 "[ . 1 . 2]" 1
298 1 24 ALA MB 1 26 ILE H 4.040 . 4.040 3.008 2.650 4.588 0.548 14 1 "[ . 1 +. 2]" 1
299 1 24 ALA MB 1 27 PRO HA 3.430 . 3.430 3.442 3.132 3.624 0.194 15 0 "[ . 1 . 2]" 1
300 1 24 ALA MB 1 27 PRO QB 3.190 . 3.190 3.047 2.454 3.500 0.310 4 0 "[ . 1 . 2]" 1
301 1 24 ALA MB 1 27 PRO HD2 . . 4.360 4.334 3.882 4.604 0.244 14 0 "[ . 1 . 2]" 1
302 1 24 ALA MB 1 27 PRO HD3 4.670 . 4.670 3.026 2.299 3.462 . 0 0 "[ . 1 . 2]" 1
303 1 24 ALA MB 1 27 PRO HG3 3.340 . 3.340 2.517 2.128 3.396 0.056 15 0 "[ . 1 . 2]" 1
304 1 25 PHE H 1 25 PHE HB2 3.700 . 3.700 2.807 2.572 3.143 . 0 0 "[ . 1 . 2]" 1
305 1 25 PHE H 1 25 PHE HB3 3.820 . 3.820 3.065 2.312 3.777 . 0 0 "[ . 1 . 2]" 1
306 1 25 PHE H 1 25 PHE QD 4.370 . 4.370 3.295 1.948 4.220 . 0 0 "[ . 1 . 2]" 1
307 1 25 PHE H 1 26 ILE H 4.210 . 4.210 2.756 1.943 4.227 0.017 14 0 "[ . 1 . 2]" 1
308 1 25 PHE H 1 27 PRO HG3 4.330 . 4.330 4.389 3.787 4.625 0.295 7 0 "[ . 1 . 2]" 1
309 1 25 PHE HA 1 25 PHE QD 3.580 . 3.580 2.625 2.158 2.958 . 0 0 "[ . 1 . 2]" 1
310 1 25 PHE HA 1 26 ILE H 4.150 . 4.150 3.408 2.039 3.583 . 0 0 "[ . 1 . 2]" 1
311 1 25 PHE HB2 1 25 PHE QE 4.470 . 4.470 4.454 4.383 4.553 0.083 2 0 "[ . 1 . 2]" 1
312 1 25 PHE HB2 1 26 ILE H 4.090 . 4.090 3.102 2.219 4.373 0.283 14 0 "[ . 1 . 2]" 1
313 1 25 PHE HB3 1 25 PHE QE 4.530 . 4.530 4.450 4.412 4.494 . 0 0 "[ . 1 . 2]" 1
314 1 25 PHE HB3 1 26 ILE H 3.980 . 3.980 3.369 2.408 4.252 0.272 16 0 "[ . 1 . 2]" 1
315 1 25 PHE QE 1 26 ILE H 5.110 . 5.110 5.200 4.722 5.492 0.382 11 0 "[ . 1 . 2]" 1
316 1 26 ILE H 1 26 ILE HB 3.850 . 3.850 3.451 2.674 3.936 0.086 8 0 "[ . 1 . 2]" 1
317 1 26 ILE H 1 26 ILE MD 4.410 . 4.410 3.258 1.658 4.665 0.255 1 0 "[ . 1 . 2]" 1
318 1 26 ILE H 1 26 ILE QG 4.220 . 4.220 3.132 2.160 4.305 0.085 14 0 "[ . 1 . 2]" 1
319 1 26 ILE H 1 26 ILE MG 3.890 . 3.890 2.964 2.002 4.008 0.118 16 0 "[ . 1 . 2]" 1
320 1 26 ILE H 1 27 PRO HD2 4.730 . 4.730 3.996 2.566 4.411 . 0 0 "[ . 1 . 2]" 1
321 1 26 ILE H 1 27 PRO HD3 4.830 . 4.830 2.713 2.326 2.981 . 0 0 "[ . 1 . 2]" 1
322 1 26 ILE HA 1 27 PRO HD2 . . 3.460 2.575 2.378 2.714 . 0 0 "[ . 1 . 2]" 1
323 1 26 ILE HA 1 27 PRO HD3 . . 3.290 2.639 2.343 3.289 . 0 0 "[ . 1 . 2]" 1
324 1 26 ILE HB 1 26 ILE MD 3.370 . 3.370 2.412 2.148 3.226 . 0 0 "[ . 1 . 2]" 1
325 1 26 ILE HB 1 28 TYR QD 5.500 . 5.500 4.750 3.757 5.719 0.219 14 0 "[ . 1 . 2]" 1
326 1 26 ILE HB 1 28 TYR QE 4.590 . 4.590 3.754 2.653 4.793 0.203 7 0 "[ . 1 . 2]" 1
327 1 26 ILE MD 1 28 TYR QD 4.510 . 4.510 4.291 3.517 5.067 0.557 16 1 "[ . 1 .+ 2]" 1
328 1 26 ILE MD 1 28 TYR QE 4.090 . 4.090 3.502 2.642 4.119 0.029 15 0 "[ . 1 . 2]" 1
329 1 27 PRO HA 1 28 TYR H 3.350 . 3.350 2.298 2.252 2.361 . 0 0 "[ . 1 . 2]" 1
330 1 27 PRO QB 1 27 PRO HD2 3.910 . 3.910 3.094 2.865 3.524 . 0 0 "[ . 1 . 2]" 1
331 1 27 PRO QB 1 28 TYR H 3.600 . 3.600 2.848 2.712 2.959 . 0 0 "[ . 1 . 2]" 1
332 1 27 PRO QB 1 28 TYR QD 4.340 . 4.340 4.526 4.454 4.589 0.249 16 0 "[ . 1 . 2]" 1
333 1 28 TYR H 1 28 TYR HB2 4.050 . 4.050 2.486 2.361 2.603 . 0 0 "[ . 1 . 2]" 1
334 1 28 TYR H 1 28 TYR HB3 4.350 . 4.350 3.599 3.514 3.665 . 0 0 "[ . 1 . 2]" 1
335 1 28 TYR H 1 28 TYR QD 4.510 . 4.510 3.126 2.861 3.386 . 0 0 "[ . 1 . 2]" 1
336 1 28 TYR H 1 29 CYS H 4.900 . 4.900 4.422 4.255 4.502 . 0 0 "[ . 1 . 2]" 1
337 1 28 TYR HA 1 29 CYS H 3.450 . 3.450 2.222 2.126 2.274 . 0 0 "[ . 1 . 2]" 1
338 1 28 TYR QD 1 29 CYS H 4.890 . 4.890 3.784 3.613 4.119 . 0 0 "[ . 1 . 2]" 1
339 1 28 TYR QE 1 29 CYS H 5.500 . 5.500 5.490 5.354 5.684 0.184 13 0 "[ . 1 . 2]" 1
340 1 29 CYS H 1 29 CYS HB2 3.450 . 3.450 2.164 2.094 2.347 . 0 0 "[ . 1 . 2]" 1
341 1 29 CYS H 1 29 CYS HB3 3.840 . 3.840 3.330 2.706 3.484 . 0 0 "[ . 1 . 2]" 1
342 1 29 CYS HA 1 30 GLU H 4.210 . 4.210 2.188 2.123 2.327 . 0 0 "[ . 1 . 2]" 1
343 1 29 CYS HB2 1 30 GLU H 4.610 . 4.610 4.582 4.457 4.654 0.044 13 0 "[ . 1 . 2]" 1
344 1 29 CYS HB3 1 30 GLU H 4.330 . 4.330 3.936 3.502 4.332 0.002 20 0 "[ . 1 . 2]" 1
345 1 30 GLU H 1 30 GLU HB2 4.170 . 4.170 3.045 2.439 3.883 . 0 0 "[ . 1 . 2]" 1
346 1 30 GLU H 1 30 GLU HB3 4.390 . 4.390 3.423 2.446 3.830 . 0 0 "[ . 1 . 2]" 1
347 1 30 GLU H 1 30 GLU HG2 4.010 . 4.010 3.246 1.855 4.352 0.342 9 0 "[ . 1 . 2]" 1
348 1 30 GLU H 1 30 GLU HG3 4.190 . 4.190 3.291 2.775 4.503 0.313 13 0 "[ . 1 . 2]" 1
349 1 30 GLU H 1 31 LYS H 5.500 . 5.500 4.366 2.645 4.545 . 0 0 "[ . 1 . 2]" 1
350 1 30 GLU HA 1 31 LYS H 3.540 . 3.540 2.319 2.217 3.554 0.014 9 0 "[ . 1 . 2]" 1
351 1 30 GLU HB2 1 31 LYS H 4.000 . 4.000 3.554 2.769 4.130 0.130 13 0 "[ . 1 . 2]" 1
352 1 30 GLU HB3 1 31 LYS H 4.080 . 4.080 3.284 2.107 4.099 0.019 13 0 "[ . 1 . 2]" 1
353 1 31 LYS H 1 31 LYS HB2 4.080 . 4.080 3.300 2.478 4.013 . 0 0 "[ . 1 . 2]" 1
354 1 31 LYS H 1 31 LYS HB3 3.670 . 3.670 2.666 2.184 3.583 . 0 0 "[ . 1 . 2]" 1
355 1 31 LYS H 1 31 LYS QE 5.460 . 5.460 4.480 3.647 5.834 0.374 13 0 "[ . 1 . 2]" 1
356 1 31 LYS H 1 31 LYS HG2 4.140 . 4.140 2.707 1.789 4.386 0.246 3 0 "[ . 1 . 2]" 1
357 1 31 LYS H 1 31 LYS HG3 4.380 . 4.380 3.442 1.828 4.424 0.044 6 0 "[ . 1 . 2]" 1
358 1 31 LYS H 1 32 TYR H 4.900 . 4.900 4.581 4.342 4.649 . 0 0 "[ . 1 . 2]" 1
359 1 31 LYS HA 1 31 LYS HG2 3.920 . 3.920 3.546 2.707 4.105 0.185 18 0 "[ . 1 . 2]" 1
360 1 31 LYS HA 1 32 TYR H 3.330 . 3.330 2.260 2.152 2.489 . 0 0 "[ . 1 . 2]" 1
361 1 32 TYR H 1 32 TYR HB2 4.000 . 4.000 2.665 2.228 3.987 . 0 0 "[ . 1 . 2]" 1
362 1 32 TYR H 1 32 TYR HB3 3.900 . 3.900 3.105 2.494 3.991 0.091 3 0 "[ . 1 . 2]" 1
363 1 32 TYR H 1 32 TYR QD 4.900 . 4.900 3.508 1.823 4.343 . 0 0 "[ . 1 . 2]" 1
364 1 32 TYR HA 1 32 TYR QD 3.740 . 3.740 2.791 2.413 3.576 . 0 0 "[ . 1 . 2]" 1
365 1 32 TYR HA 1 32 TYR QE 5.500 . 5.500 4.511 4.165 5.536 0.036 11 0 "[ . 1 . 2]" 1
366 1 32 TYR HA 1 33 ARG H 3.310 . 3.310 2.567 2.149 3.535 0.225 9 0 "[ . 1 . 2]" 1
367 1 32 TYR HB2 1 33 ARG H 4.790 . 4.790 3.966 2.262 4.491 . 0 0 "[ . 1 . 2]" 1
368 1 32 TYR HB3 1 33 ARG H 4.690 . 4.690 3.326 1.984 4.386 . 0 0 "[ . 1 . 2]" 1
369 1 32 TYR QD 1 33 ARG H 4.730 . 4.730 3.653 3.208 4.801 0.071 3 0 "[ . 1 . 2]" 1
370 1 33 ARG H 1 33 ARG HB2 3.610 . 3.610 3.036 2.370 3.757 0.147 1 0 "[ . 1 . 2]" 1
371 1 33 ARG H 1 33 ARG HB3 3.730 . 3.730 3.401 2.532 3.928 0.198 3 0 "[ . 1 . 2]" 1
372 1 33 ARG H 1 33 ARG HD3 4.740 . 4.740 4.470 3.811 4.945 0.205 16 0 "[ . 1 . 2]" 1
373 1 33 ARG H 1 33 ARG HG3 3.890 . 3.890 2.647 2.041 3.977 0.087 16 0 "[ . 1 . 2]" 1
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