NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637649 |
6nu4   |
30565 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6nu4
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 540
_Distance_constraint_stats_list.Viol_count 1875
_Distance_constraint_stats_list.Viol_total 2764.834
_Distance_constraint_stats_list.Viol_max 0.915
_Distance_constraint_stats_list.Viol_rms 0.0409
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0128
_Distance_constraint_stats_list.Viol_average_violations_only 0.0737
_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 2 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 VAL 0.529 0.166 18 0 "[ . 1 . 2]"
1 5 ARG 0.662 0.166 18 0 "[ . 1 . 2]"
1 6 TYR 3.856 0.380 10 0 "[ . 1 . 2]"
1 7 ILE 3.722 0.380 10 0 "[ . 1 . 2]"
1 8 THR 0.015 0.015 17 0 "[ . 1 . 2]"
1 9 TYR 1.109 0.110 15 0 "[ . 1 . 2]"
1 10 PRO 1.269 0.118 19 0 "[ . 1 . 2]"
1 11 ALA 1.438 0.221 15 0 "[ . 1 . 2]"
1 12 ILE 5.022 0.329 18 0 "[ . 1 . 2]"
1 13 ASP 2.851 0.176 8 0 "[ . 1 . 2]"
1 14 ARG 5.964 0.367 8 0 "[ . 1 . 2]"
1 15 GLY 2.002 0.367 8 0 "[ . 1 . 2]"
1 16 ASP 1.044 0.318 17 0 "[ . 1 . 2]"
1 17 HIS 0.069 0.031 8 0 "[ . 1 . 2]"
1 18 ALA 0.608 0.313 3 0 "[ . 1 . 2]"
1 19 VAL 1.395 0.313 3 0 "[ . 1 . 2]"
1 20 HIS 0.325 0.095 4 0 "[ . 1 . 2]"
1 21 CYS 2.427 0.137 9 0 "[ . 1 . 2]"
1 22 ASP 12.081 0.763 5 1 "[ + 1 . 2]"
1 23 LYS 5.160 0.763 5 1 "[ + 1 . 2]"
1 24 ALA 8.129 0.183 5 0 "[ . 1 . 2]"
1 25 HIS 4.874 0.218 4 0 "[ . 1 . 2]"
1 26 PRO 12.297 0.166 14 0 "[ . 1 . 2]"
1 27 ASN 4.419 0.145 8 0 "[ . 1 . 2]"
1 28 THR 6.338 0.479 10 0 "[ . 1 . 2]"
1 29 CYS 8.327 0.479 10 0 "[ . 1 . 2]"
1 30 LYS 8.549 0.915 14 1 "[ . 1 +. 2]"
1 31 LYS 12.983 0.487 9 0 "[ . 1 . 2]"
1 32 LYS 13.064 0.343 13 0 "[ . 1 . 2]"
1 33 GLN 6.770 0.343 13 0 "[ . 1 . 2]"
1 34 ALA 3.745 0.251 20 0 "[ . 1 . 2]"
1 35 ASN 5.053 0.204 1 0 "[ . 1 . 2]"
1 36 PRO 12.151 0.186 9 0 "[ . 1 . 2]"
1 37 TYR 5.372 0.194 15 0 "[ . 1 . 2]"
1 38 ARG 8.794 0.423 1 0 "[ . 1 . 2]"
1 39 ARG 9.116 0.423 1 0 "[ . 1 . 2]"
1 40 GLY 2.906 0.272 12 0 "[ . 1 . 2]"
1 41 CYS 2.650 0.303 7 0 "[ . 1 . 2]"
1 42 GLY 2.633 0.208 20 0 "[ . 1 . 2]"
1 43 VAL 4.689 0.305 9 0 "[ . 1 . 2]"
1 44 LEU 3.191 0.208 20 0 "[ . 1 . 2]"
1 45 GLU 5.337 0.327 13 0 "[ . 1 . 2]"
1 46 GLY 4.898 0.263 9 0 "[ . 1 . 2]"
1 47 CYS 3.948 0.263 9 0 "[ . 1 . 2]"
1 48 HIS 1.636 0.230 3 0 "[ . 1 . 2]"
1 49 ARG 2.346 0.445 19 0 "[ . 1 . 2]"
1 50 GLU 5.879 0.465 9 0 "[ . 1 . 2]"
1 51 THR 6.383 0.508 18 1 "[ . 1 . + 2]"
1 52 GLY 4.398 0.508 18 1 "[ . 1 . + 2]"
1 53 PRO 3.180 0.207 16 0 "[ . 1 . 2]"
1 54 LYS 5.951 0.472 4 0 "[ . 1 . 2]"
1 55 PRO 5.143 0.472 4 0 "[ . 1 . 2]"
1 56 THR 3.129 0.213 16 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 2 ALA HA 1 3 SER H 4.940 . 4.940 2.663 2.139 3.592 . 0 0 "[ . 1 . 2]" 1
2 1 3 SER H 1 4 VAL H 5.580 . 5.580 4.091 2.043 4.667 . 0 0 "[ . 1 . 2]" 1
3 1 3 SER HA 1 4 VAL H 4.010 . 4.010 2.519 2.151 3.555 . 0 0 "[ . 1 . 2]" 1
4 1 3 SER HB2 1 4 VAL H 5.140 . 5.140 3.546 2.505 4.690 . 0 0 "[ . 1 . 2]" 1
5 1 4 VAL H 1 4 VAL MG2 4.680 . 4.680 2.987 2.048 4.069 . 0 0 "[ . 1 . 2]" 1
6 1 4 VAL H 1 5 ARG HA 5.180 . 5.180 5.031 4.677 5.346 0.166 18 0 "[ . 1 . 2]" 1
7 1 4 VAL H 1 5 ARG QB 6.760 . 6.760 5.260 3.990 6.198 . 0 0 "[ . 1 . 2]" 1
8 1 4 VAL HA 1 5 ARG H 3.860 . 3.860 2.518 2.128 3.552 . 0 0 "[ . 1 . 2]" 1
9 1 4 VAL HA 1 5 ARG HA 4.950 . 4.950 4.465 4.213 4.835 . 0 0 "[ . 1 . 2]" 1
10 1 4 VAL HB 1 4 VAL MG2 2.450 . 2.450 2.157 2.150 2.163 . 0 0 "[ . 1 . 2]" 1
11 1 4 VAL HB 1 5 ARG H 5.840 . 5.840 3.563 2.503 4.492 . 0 0 "[ . 1 . 2]" 1
12 1 4 VAL MG2 1 5 ARG HA 6.870 . 6.870 4.422 3.485 6.118 . 0 0 "[ . 1 . 2]" 1
13 1 5 ARG HA 1 5 ARG HD2 5.600 . 5.600 3.782 2.033 4.775 . 0 0 "[ . 1 . 2]" 1
14 1 5 ARG HA 1 6 TYR H 4.030 . 4.030 2.320 2.124 3.601 . 0 0 "[ . 1 . 2]" 1
15 1 5 ARG HA 1 6 TYR HA 4.720 . 4.720 4.464 4.344 4.772 0.052 18 0 "[ . 1 . 2]" 1
16 1 5 ARG HA 1 6 TYR HB2 5.650 . 5.650 4.417 4.027 4.604 . 0 0 "[ . 1 . 2]" 1
17 1 5 ARG HA 1 6 TYR HB3 5.760 . 5.760 5.107 4.510 5.691 . 0 0 "[ . 1 . 2]" 1
18 1 5 ARG QB 1 6 TYR H 5.380 . 5.380 3.128 2.017 3.847 . 0 0 "[ . 1 . 2]" 1
19 1 5 ARG HG3 1 6 TYR H 5.620 . 5.620 3.921 2.055 5.701 0.081 16 0 "[ . 1 . 2]" 1
20 1 6 TYR H 1 6 TYR HB3 . . 4.160 3.276 2.680 3.832 . 0 0 "[ . 1 . 2]" 1
21 1 6 TYR H 1 7 ILE HA 4.640 . 4.640 4.701 4.477 5.020 0.380 10 0 "[ . 1 . 2]" 1
22 1 6 TYR H 1 7 ILE HB 5.120 . 5.120 4.980 3.934 5.480 0.360 12 0 "[ . 1 . 2]" 1
23 1 6 TYR HA 1 7 ILE H 3.820 . 3.820 2.587 2.134 3.565 . 0 0 "[ . 1 . 2]" 1
24 1 6 TYR HB2 1 7 ILE H 4.560 . 4.560 4.075 2.904 4.662 0.102 18 0 "[ . 1 . 2]" 1
25 1 6 TYR HB3 1 7 ILE H 5.460 . 5.460 3.685 2.269 4.462 . 0 0 "[ . 1 . 2]" 1
26 1 7 ILE H 1 7 ILE HB . . 4.390 3.060 2.440 3.895 . 0 0 "[ . 1 . 2]" 1
27 1 7 ILE H 1 7 ILE HG12 . . 5.300 3.767 2.145 4.996 . 0 0 "[ . 1 . 2]" 1
28 1 7 ILE H 1 7 ILE HG13 . . 5.220 3.701 2.180 4.670 . 0 0 "[ . 1 . 2]" 1
29 1 7 ILE HA 1 8 THR H 3.710 . 3.710 2.275 2.135 3.562 . 0 0 "[ . 1 . 2]" 1
30 1 7 ILE HA 1 8 THR MG 7.210 . 7.210 4.487 3.431 5.508 . 0 0 "[ . 1 . 2]" 1
31 1 7 ILE HB 1 8 THR H 5.510 . 5.510 3.835 2.315 4.600 . 0 0 "[ . 1 . 2]" 1
32 1 7 ILE MG 1 8 THR H 5.330 . 5.330 3.404 2.638 4.212 . 0 0 "[ . 1 . 2]" 1
33 1 8 THR H 1 9 TYR H 4.580 . 4.580 3.961 2.062 4.595 0.015 17 0 "[ . 1 . 2]" 1
34 1 8 THR HA 1 9 TYR H 3.670 . 3.670 2.440 2.129 3.524 . 0 0 "[ . 1 . 2]" 1
35 1 8 THR HB 1 9 TYR H 4.730 . 4.730 3.843 2.422 4.556 . 0 0 "[ . 1 . 2]" 1
36 1 8 THR MG 1 9 TYR H 5.130 . 5.130 3.341 2.346 4.337 . 0 0 "[ . 1 . 2]" 1
37 1 9 TYR H 1 9 TYR HB2 . . 4.340 3.076 2.396 3.869 . 0 0 "[ . 1 . 2]" 1
38 1 9 TYR H 1 9 TYR HB3 . . 4.110 3.368 2.546 4.109 . 0 0 "[ . 1 . 2]" 1
39 1 9 TYR HB2 1 10 PRO HD2 4.370 . 4.370 3.345 2.065 4.059 . 0 0 "[ . 1 . 2]" 1
40 1 9 TYR HB2 1 10 PRO HD3 4.710 . 4.710 4.376 3.447 4.820 0.110 15 0 "[ . 1 . 2]" 1
41 1 9 TYR HB2 1 10 PRO HG2 6.100 . 6.100 5.187 3.864 6.143 0.043 11 0 "[ . 1 . 2]" 1
42 1 9 TYR HB3 1 10 PRO HD2 4.910 . 4.910 2.953 2.067 4.376 . 0 0 "[ . 1 . 2]" 1
43 1 9 TYR HB3 1 10 PRO HD3 5.330 . 5.330 4.022 3.481 4.968 . 0 0 "[ . 1 . 2]" 1
44 1 10 PRO HA 1 11 ALA H 3.590 . 3.590 2.662 2.176 3.596 0.006 8 0 "[ . 1 . 2]" 1
45 1 10 PRO HA 1 11 ALA MB 5.910 . 5.910 4.058 3.899 4.461 . 0 0 "[ . 1 . 2]" 1
46 1 10 PRO HB2 1 10 PRO HD3 3.980 . 3.980 3.951 3.904 4.098 0.118 19 0 "[ . 1 . 2]" 1
47 1 10 PRO HB2 1 11 ALA H 5.540 . 5.540 3.074 2.321 3.688 . 0 0 "[ . 1 . 2]" 1
48 1 10 PRO HB3 1 10 PRO HD3 3.560 . 3.560 3.003 2.922 3.495 . 0 0 "[ . 1 . 2]" 1
49 1 10 PRO HB3 1 11 ALA H 5.280 . 5.280 3.858 3.615 4.355 . 0 0 "[ . 1 . 2]" 1
50 1 10 PRO HG2 1 11 ALA HA 5.690 . 5.690 4.793 3.949 5.741 0.051 4 0 "[ . 1 . 2]" 1
51 1 11 ALA H 1 12 ILE H 4.310 . 4.310 3.701 1.881 4.450 0.140 10 0 "[ . 1 . 2]" 1
52 1 11 ALA H 1 12 ILE HA 5.160 . 5.160 4.949 4.106 5.381 0.221 15 0 "[ . 1 . 2]" 1
53 1 11 ALA HA 1 12 ILE H 3.500 . 3.500 2.504 2.171 3.535 0.035 11 0 "[ . 1 . 2]" 1
54 1 11 ALA MB 1 12 ILE H 4.450 . 4.450 3.039 2.528 3.751 . 0 0 "[ . 1 . 2]" 1
55 1 11 ALA MB 1 12 ILE HA 5.480 . 5.480 4.286 3.816 4.715 . 0 0 "[ . 1 . 2]" 1
56 1 12 ILE H 1 12 ILE HB . . 3.850 2.865 2.440 3.929 0.079 19 0 "[ . 1 . 2]" 1
57 1 12 ILE H 1 12 ILE HG12 . . 4.560 3.317 2.030 4.297 . 0 0 "[ . 1 . 2]" 1
58 1 12 ILE H 1 12 ILE HG13 4.050 . 4.050 2.908 2.115 4.108 0.058 10 0 "[ . 1 . 2]" 1
59 1 12 ILE H 1 13 ASP H 4.350 . 4.350 3.343 2.303 4.432 0.082 8 0 "[ . 1 . 2]" 1
60 1 12 ILE H 1 14 ARG H 4.230 . 4.230 3.975 2.712 4.404 0.174 10 0 "[ . 1 . 2]" 1
61 1 12 ILE H 1 14 ARG HD2 4.710 . 4.710 4.466 3.101 5.039 0.329 18 0 "[ . 1 . 2]" 1
62 1 12 ILE HA 1 13 ASP H 3.490 . 3.490 3.153 2.155 3.578 0.088 17 0 "[ . 1 . 2]" 1
63 1 12 ILE HA 1 13 ASP HA 5.410 . 5.410 4.618 4.318 5.212 . 0 0 "[ . 1 . 2]" 1
64 1 12 ILE HB 1 13 ASP H 4.530 . 4.530 2.886 1.966 4.467 . 0 0 "[ . 1 . 2]" 1
65 1 12 ILE HB 1 14 ARG H 4.750 . 4.750 3.971 2.481 4.901 0.151 6 0 "[ . 1 . 2]" 1
66 1 12 ILE HB 1 14 ARG HG3 4.790 . 4.790 4.132 2.119 4.991 0.201 19 0 "[ . 1 . 2]" 1
67 1 12 ILE HG12 1 13 ASP H 5.890 . 5.890 4.652 3.477 5.909 0.019 15 0 "[ . 1 . 2]" 1
68 1 12 ILE MG 1 13 ASP H 5.140 . 5.140 3.138 1.877 4.203 . 0 0 "[ . 1 . 2]" 1
69 1 12 ILE MG 1 13 ASP HA 7.250 . 7.250 4.479 3.592 5.580 . 0 0 "[ . 1 . 2]" 1
70 1 12 ILE MG 1 14 ARG H 6.360 . 6.360 4.448 1.917 5.483 . 0 0 "[ . 1 . 2]" 1
71 1 13 ASP H 1 13 ASP HB2 4.330 . 4.330 3.232 2.371 4.084 . 0 0 "[ . 1 . 2]" 1
72 1 13 ASP H 1 13 ASP HB3 . . 3.790 3.311 2.547 3.950 0.160 6 0 "[ . 1 . 2]" 1
73 1 13 ASP H 1 14 ARG HA 5.400 . 5.400 4.675 4.033 5.459 0.059 3 0 "[ . 1 . 2]" 1
74 1 13 ASP H 1 14 ARG HG2 4.960 . 4.960 4.633 3.993 5.128 0.168 8 0 "[ . 1 . 2]" 1
75 1 13 ASP HA 1 14 ARG H 3.500 . 3.500 3.105 2.300 3.562 0.062 13 0 "[ . 1 . 2]" 1
76 1 13 ASP HA 1 14 ARG HB2 5.900 . 5.900 4.832 4.145 5.422 . 0 0 "[ . 1 . 2]" 1
77 1 13 ASP HA 1 14 ARG HB3 6.350 . 6.350 6.088 5.709 6.456 0.106 18 0 "[ . 1 . 2]" 1
78 1 13 ASP HB3 1 14 ARG H 4.430 . 4.430 3.943 2.184 4.606 0.176 8 0 "[ . 1 . 2]" 1
79 1 14 ARG H 1 14 ARG HB3 3.980 . 3.980 3.756 3.535 4.046 0.066 20 0 "[ . 1 . 2]" 1
80 1 14 ARG H 1 14 ARG HG2 3.600 . 3.600 3.189 2.220 3.708 0.108 1 0 "[ . 1 . 2]" 1
81 1 14 ARG H 1 14 ARG HG3 4.020 . 4.020 2.596 1.922 4.040 0.020 11 0 "[ . 1 . 2]" 1
82 1 14 ARG HA 1 14 ARG HD2 4.750 . 4.750 4.359 2.062 4.859 0.109 18 0 "[ . 1 . 2]" 1
83 1 14 ARG HA 1 15 GLY H 4.480 . 4.480 2.704 2.135 3.571 . 0 0 "[ . 1 . 2]" 1
84 1 14 ARG HB2 1 14 ARG HG2 3.060 . 3.060 2.970 2.542 3.044 . 0 0 "[ . 1 . 2]" 1
85 1 14 ARG HB2 1 15 GLY H 5.260 . 5.260 3.491 2.012 4.358 . 0 0 "[ . 1 . 2]" 1
86 1 14 ARG HB2 1 15 GLY HA2 5.450 . 5.450 4.822 4.448 5.512 0.062 18 0 "[ . 1 . 2]" 1
87 1 14 ARG HB3 1 14 ARG HD2 4.370 . 4.370 3.351 2.391 3.766 . 0 0 "[ . 1 . 2]" 1
88 1 14 ARG HB3 1 15 GLY HA2 4.800 . 4.800 4.537 3.992 5.167 0.367 8 0 "[ . 1 . 2]" 1
89 1 15 GLY H 1 16 ASP H 4.490 . 4.490 4.175 2.080 4.573 0.083 18 0 "[ . 1 . 2]" 1
90 1 15 GLY HA2 1 16 ASP H 3.300 . 3.300 2.513 2.146 3.027 . 0 0 "[ . 1 . 2]" 1
91 1 15 GLY HA2 1 16 ASP HA 4.620 . 4.620 4.467 4.324 4.938 0.318 17 0 "[ . 1 . 2]" 1
92 1 15 GLY HA2 1 16 ASP HB2 4.680 . 4.680 4.536 4.193 4.793 0.113 12 0 "[ . 1 . 2]" 1
93 1 16 ASP H 1 16 ASP HB2 . . 3.410 2.726 2.362 3.496 0.086 17 0 "[ . 1 . 2]" 1
94 1 16 ASP H 1 17 HIS H 5.110 . 5.110 3.680 2.322 4.637 . 0 0 "[ . 1 . 2]" 1
95 1 16 ASP HA 1 17 HIS H 4.640 . 4.640 2.677 2.129 3.591 . 0 0 "[ . 1 . 2]" 1
96 1 16 ASP HB2 1 17 HIS H 4.740 . 4.740 3.956 2.675 4.649 . 0 0 "[ . 1 . 2]" 1
97 1 17 HIS HA 1 18 ALA H 4.460 . 4.460 2.735 2.124 3.576 . 0 0 "[ . 1 . 2]" 1
98 1 17 HIS HA 1 18 ALA HA 4.760 . 4.760 4.520 4.268 4.791 0.031 8 0 "[ . 1 . 2]" 1
99 1 17 HIS HA 1 18 ALA MB 6.070 . 6.070 4.205 3.821 5.041 . 0 0 "[ . 1 . 2]" 1
100 1 17 HIS HB2 1 18 ALA H 5.430 . 5.430 3.420 2.154 4.666 . 0 0 "[ . 1 . 2]" 1
101 1 18 ALA HA 1 19 VAL H 3.160 . 3.160 2.397 2.130 3.473 0.313 3 0 "[ . 1 . 2]" 1
102 1 18 ALA HA 1 19 VAL HB 5.830 . 5.830 5.022 4.383 5.902 0.072 4 0 "[ . 1 . 2]" 1
103 1 18 ALA HA 1 19 VAL QG 6.520 . 6.520 3.470 3.145 4.373 . 0 0 "[ . 1 . 2]" 1
104 1 18 ALA HA 1 19 VAL MG2 6.410 . 6.410 4.188 3.302 5.556 . 0 0 "[ . 1 . 2]" 1
105 1 18 ALA MB 1 19 VAL H 4.200 . 4.200 2.893 2.520 3.541 . 0 0 "[ . 1 . 2]" 1
106 1 18 ALA MB 1 19 VAL HA 5.990 . 5.990 4.137 3.909 4.650 . 0 0 "[ . 1 . 2]" 1
107 1 19 VAL H 1 19 VAL HB . . 3.740 3.286 2.430 3.917 0.177 4 0 "[ . 1 . 2]" 1
108 1 19 VAL H 1 19 VAL MG2 4.600 . 4.600 2.881 1.921 3.991 . 0 0 "[ . 1 . 2]" 1
109 1 19 VAL H 1 20 HIS H 4.430 . 4.430 3.899 2.115 4.525 0.095 4 0 "[ . 1 . 2]" 1
110 1 19 VAL HA 1 20 HIS H 4.100 . 4.100 2.533 2.141 3.594 . 0 0 "[ . 1 . 2]" 1
111 1 19 VAL HA 1 20 HIS HB2 5.680 . 5.680 5.039 4.283 5.762 0.082 5 0 "[ . 1 . 2]" 1
112 1 19 VAL HB 1 20 HIS H 4.410 . 4.410 3.646 2.060 4.420 0.010 9 0 "[ . 1 . 2]" 1
113 1 20 HIS HA 1 21 CYS H 4.540 . 4.540 2.269 2.132 2.458 . 0 0 "[ . 1 . 2]" 1
114 1 20 HIS HB2 1 21 CYS H 5.070 . 5.070 3.668 2.313 4.429 . 0 0 "[ . 1 . 2]" 1
115 1 21 CYS H 1 26 PRO HB3 6.120 . 6.120 6.013 5.551 6.235 0.115 8 0 "[ . 1 . 2]" 1
116 1 21 CYS HA 1 21 CYS HB2 3.000 . 3.000 3.016 2.995 3.026 0.026 20 0 "[ . 1 . 2]" 1
117 1 21 CYS HA 1 21 CYS HB3 2.920 . 2.920 2.515 2.443 2.604 . 0 0 "[ . 1 . 2]" 1
118 1 21 CYS HA 1 22 ASP H 3.470 . 3.470 2.299 2.161 2.431 . 0 0 "[ . 1 . 2]" 1
119 1 21 CYS HB2 1 22 ASP H 4.060 . 4.060 3.965 3.767 4.119 0.059 1 0 "[ . 1 . 2]" 1
120 1 21 CYS HB2 1 26 PRO HA 4.430 . 4.430 3.677 3.013 4.016 . 0 0 "[ . 1 . 2]" 1
121 1 21 CYS HB3 1 22 ASP H 3.890 . 3.890 2.822 2.417 3.190 . 0 0 "[ . 1 . 2]" 1
122 1 21 CYS HB3 1 26 PRO HA 4.780 . 4.780 2.228 2.011 2.433 . 0 0 "[ . 1 . 2]" 1
123 1 21 CYS HB3 1 26 PRO HG2 5.580 . 5.580 5.646 5.602 5.717 0.137 9 0 "[ . 1 . 2]" 1
124 1 21 CYS HB3 1 29 CYS H 5.940 . 5.940 4.250 3.715 4.657 . 0 0 "[ . 1 . 2]" 1
125 1 22 ASP H 1 22 ASP HB2 . . 3.310 2.368 2.167 2.475 . 0 0 "[ . 1 . 2]" 1
126 1 22 ASP H 1 22 ASP HB3 4.320 . 4.320 2.959 2.604 3.557 . 0 0 "[ . 1 . 2]" 1
127 1 22 ASP H 1 24 ALA H 5.250 . 5.250 5.347 5.290 5.433 0.183 5 0 "[ . 1 . 2]" 1
128 1 22 ASP H 1 25 HIS H 4.850 . 4.850 4.452 4.394 4.520 . 0 0 "[ . 1 . 2]" 1
129 1 22 ASP H 1 25 HIS HB3 5.100 . 5.100 5.263 5.216 5.318 0.218 4 0 "[ . 1 . 2]" 1
130 1 22 ASP H 1 26 PRO HA 4.980 . 4.980 3.049 2.930 3.149 . 0 0 "[ . 1 . 2]" 1
131 1 22 ASP H 1 27 ASN H 6.000 . 6.000 6.027 5.920 6.098 0.098 5 0 "[ . 1 . 2]" 1
132 1 22 ASP H 1 28 THR H 5.600 . 5.600 5.588 5.336 5.795 0.195 4 0 "[ . 1 . 2]" 1
133 1 22 ASP H 1 29 CYS HA 5.000 . 5.000 4.024 3.293 4.974 . 0 0 "[ . 1 . 2]" 1
134 1 22 ASP H 1 29 CYS HB2 4.880 . 4.880 2.704 2.197 3.178 . 0 0 "[ . 1 . 2]" 1
135 1 22 ASP HA 1 22 ASP HB2 2.970 . 2.970 2.716 2.546 3.022 0.052 19 0 "[ . 1 . 2]" 1
136 1 22 ASP HA 1 23 LYS H 3.620 . 3.620 2.163 2.040 2.203 . 0 0 "[ . 1 . 2]" 1
137 1 22 ASP HA 1 23 LYS HB2 4.730 . 4.730 4.516 4.265 5.493 0.763 5 1 "[ + 1 . 2]" 1
138 1 22 ASP HA 1 23 LYS HD2 4.600 . 4.600 3.825 3.120 4.805 0.205 19 0 "[ . 1 . 2]" 1
139 1 22 ASP HA 1 24 ALA H 4.420 . 4.420 3.718 3.663 3.784 . 0 0 "[ . 1 . 2]" 1
140 1 22 ASP HA 1 25 HIS H 4.510 . 4.510 4.006 3.918 4.065 . 0 0 "[ . 1 . 2]" 1
141 1 22 ASP HA 1 25 HIS HB2 5.040 . 5.040 4.960 4.822 5.043 0.003 1 0 "[ . 1 . 2]" 1
142 1 22 ASP HB2 1 24 ALA H 4.380 . 4.380 4.247 3.656 4.453 0.073 9 0 "[ . 1 . 2]" 1
143 1 22 ASP HB2 1 25 HIS H 4.340 . 4.340 3.188 2.228 3.595 . 0 0 "[ . 1 . 2]" 1
144 1 22 ASP HB2 1 28 THR H 6.020 . 6.020 5.718 4.847 6.176 0.156 9 0 "[ . 1 . 2]" 1
145 1 22 ASP HB2 1 29 CYS HB2 5.110 . 5.110 4.518 3.785 5.154 0.044 18 0 "[ . 1 . 2]" 1
146 1 22 ASP HB3 1 23 LYS H 4.960 . 4.960 3.692 3.036 4.076 . 0 0 "[ . 1 . 2]" 1
147 1 22 ASP HB3 1 24 ALA H 4.490 . 4.490 3.152 2.543 3.519 . 0 0 "[ . 1 . 2]" 1
148 1 22 ASP HB3 1 29 CYS HB2 5.290 . 5.290 5.092 4.591 5.536 0.246 4 0 "[ . 1 . 2]" 1
149 1 23 LYS H 1 23 LYS HB2 . . 4.250 2.381 2.137 3.511 . 0 0 "[ . 1 . 2]" 1
150 1 23 LYS H 1 24 ALA H 4.240 . 4.240 2.522 2.461 2.589 . 0 0 "[ . 1 . 2]" 1
151 1 23 LYS H 1 25 HIS H 4.850 . 4.850 3.844 3.689 3.911 . 0 0 "[ . 1 . 2]" 1
152 1 23 LYS HA 1 23 LYS HD2 4.910 . 4.910 3.299 2.054 4.543 . 0 0 "[ . 1 . 2]" 1
153 1 23 LYS HA 1 23 LYS HE2 5.330 . 5.330 4.891 4.126 5.388 0.058 14 0 "[ . 1 . 2]" 1
154 1 23 LYS HA 1 24 ALA H 4.550 . 4.550 3.449 3.438 3.461 . 0 0 "[ . 1 . 2]" 1
155 1 23 LYS HA 1 24 ALA HA 4.640 . 4.640 4.659 4.645 4.671 0.031 1 0 "[ . 1 . 2]" 1
156 1 23 LYS HA 1 25 HIS H 4.460 . 4.460 4.394 4.309 4.458 . 0 0 "[ . 1 . 2]" 1
157 1 23 LYS HA 1 26 PRO HA 4.820 . 4.820 4.872 4.785 4.936 0.116 19 0 "[ . 1 . 2]" 1
158 1 23 LYS HA 1 27 ASN H 6.570 . 6.570 6.646 6.567 6.698 0.128 20 0 "[ . 1 . 2]" 1
159 1 23 LYS HB2 1 24 ALA H 3.740 . 3.740 3.169 2.972 3.847 0.107 5 0 "[ . 1 . 2]" 1
160 1 23 LYS HB2 1 24 ALA HA 5.830 . 5.830 4.808 4.598 5.232 . 0 0 "[ . 1 . 2]" 1
161 1 23 LYS HB2 1 25 HIS H 5.370 . 5.370 5.122 4.948 5.531 0.161 5 0 "[ . 1 . 2]" 1
162 1 23 LYS HD2 1 24 ALA H 5.450 . 5.450 4.725 4.289 5.103 . 0 0 "[ . 1 . 2]" 1
163 1 23 LYS HG2 1 24 ALA H 5.660 . 5.660 5.230 2.213 5.563 . 0 0 "[ . 1 . 2]" 1
164 1 23 LYS HG3 1 24 ALA H 5.580 . 5.580 4.876 2.995 5.313 . 0 0 "[ . 1 . 2]" 1
165 1 24 ALA H 1 24 ALA MB . . 3.560 2.321 2.232 2.373 . 0 0 "[ . 1 . 2]" 1
166 1 24 ALA H 1 25 HIS H 3.850 . 3.850 2.100 2.057 2.160 . 0 0 "[ . 1 . 2]" 1
167 1 24 ALA H 1 26 PRO HB2 6.730 . 6.730 6.846 6.784 6.896 0.166 14 0 "[ . 1 . 2]" 1
168 1 24 ALA H 1 26 PRO HD2 4.660 . 4.660 4.755 4.729 4.778 0.118 20 0 "[ . 1 . 2]" 1
169 1 24 ALA H 1 27 ASN H 6.700 . 6.700 6.746 6.711 6.794 0.094 3 0 "[ . 1 . 2]" 1
170 1 24 ALA HA 1 25 HIS H 4.120 . 4.120 3.483 3.458 3.493 . 0 0 "[ . 1 . 2]" 1
171 1 24 ALA HA 1 26 PRO HD2 4.470 . 4.470 4.004 3.940 4.060 . 0 0 "[ . 1 . 2]" 1
172 1 24 ALA HA 1 26 PRO HD3 4.170 . 4.170 3.431 3.390 3.487 . 0 0 "[ . 1 . 2]" 1
173 1 24 ALA MB 1 25 HIS H 4.540 . 4.540 2.821 2.779 2.895 . 0 0 "[ . 1 . 2]" 1
174 1 25 HIS H 1 26 PRO HA 5.270 . 5.270 4.447 4.396 4.484 . 0 0 "[ . 1 . 2]" 1
175 1 25 HIS H 1 26 PRO HD2 4.110 . 4.110 3.542 3.485 3.566 . 0 0 "[ . 1 . 2]" 1
176 1 25 HIS H 1 26 PRO HD3 4.990 . 4.990 2.678 2.600 2.710 . 0 0 "[ . 1 . 2]" 1
177 1 25 HIS H 1 28 THR H 5.650 . 5.650 5.599 5.453 5.804 0.154 20 0 "[ . 1 . 2]" 1
178 1 25 HIS HA 1 26 PRO HB2 5.940 . 5.940 5.878 5.853 5.902 . 0 0 "[ . 1 . 2]" 1
179 1 25 HIS HA 1 26 PRO HB3 5.470 . 5.470 5.525 5.513 5.542 0.072 4 0 "[ . 1 . 2]" 1
180 1 25 HIS HA 1 26 PRO HD2 2.810 . 2.810 2.532 2.495 2.580 . 0 0 "[ . 1 . 2]" 1
181 1 25 HIS HA 1 26 PRO HD3 3.880 . 3.880 3.380 3.363 3.413 . 0 0 "[ . 1 . 2]" 1
182 1 25 HIS HA 1 26 PRO HG2 4.580 . 4.580 4.567 4.525 4.605 0.025 9 0 "[ . 1 . 2]" 1
183 1 25 HIS HA 1 27 ASN H 5.460 . 5.460 3.303 3.197 3.417 . 0 0 "[ . 1 . 2]" 1
184 1 25 HIS HA 1 28 THR H 5.250 . 5.250 3.744 3.476 4.057 . 0 0 "[ . 1 . 2]" 1
185 1 25 HIS HB2 1 26 PRO HD2 5.270 . 5.270 4.975 4.956 4.993 . 0 0 "[ . 1 . 2]" 1
186 1 25 HIS HB2 1 28 THR H 5.050 . 5.050 4.707 4.602 4.939 . 0 0 "[ . 1 . 2]" 1
187 1 25 HIS HB2 1 28 THR MG 7.060 . 7.060 4.752 3.110 5.584 . 0 0 "[ . 1 . 2]" 1
188 1 25 HIS HB3 1 26 PRO HD2 5.060 . 5.060 4.811 4.778 4.851 . 0 0 "[ . 1 . 2]" 1
189 1 25 HIS HB3 1 28 THR MG 5.430 . 5.430 3.380 1.930 4.128 . 0 0 "[ . 1 . 2]" 1
190 1 26 PRO HA 1 26 PRO HD2 . . 4.550 4.114 4.104 4.123 . 0 0 "[ . 1 . 2]" 1
191 1 26 PRO HA 1 27 ASN H 5.470 . 5.470 3.476 3.452 3.498 . 0 0 "[ . 1 . 2]" 1
192 1 26 PRO HA 1 28 THR H 4.020 . 4.020 4.028 3.801 4.144 0.124 4 0 "[ . 1 . 2]" 1
193 1 26 PRO HA 1 29 CYS HB2 4.970 . 4.970 3.363 2.484 4.725 . 0 0 "[ . 1 . 2]" 1
194 1 26 PRO HA 1 29 CYS QB 4.600 . 4.600 2.529 2.101 3.039 . 0 0 "[ . 1 . 2]" 1
195 1 26 PRO HA 1 29 CYS HB3 5.000 . 5.000 2.931 2.116 3.677 . 0 0 "[ . 1 . 2]" 1
196 1 26 PRO HB2 1 26 PRO HD2 4.050 . 4.050 4.072 4.065 4.082 0.032 3 0 "[ . 1 . 2]" 1
197 1 26 PRO HB2 1 26 PRO HG2 2.300 . 2.300 2.312 2.306 2.316 0.016 8 0 "[ . 1 . 2]" 1
198 1 26 PRO HB3 1 26 PRO HD2 3.770 . 3.770 3.827 3.812 3.843 0.073 8 0 "[ . 1 . 2]" 1
199 1 26 PRO HB3 1 27 ASN HA 5.630 . 5.630 5.671 5.630 5.707 0.077 14 0 "[ . 1 . 2]" 1
200 1 26 PRO HB3 1 29 CYS H 5.820 . 5.820 5.627 5.414 5.959 0.139 11 0 "[ . 1 . 2]" 1
201 1 26 PRO HG2 1 27 ASN HA 4.280 . 4.280 4.155 4.022 4.285 0.005 3 0 "[ . 1 . 2]" 1
202 1 27 ASN H 1 28 THR H 4.340 . 4.340 2.579 2.439 2.730 . 0 0 "[ . 1 . 2]" 1
203 1 27 ASN HA 1 27 ASN HB3 2.960 . 2.960 2.556 2.435 3.014 0.054 10 0 "[ . 1 . 2]" 1
204 1 27 ASN HA 1 28 THR HA 5.050 . 5.050 4.626 4.504 4.795 . 0 0 "[ . 1 . 2]" 1
205 1 27 ASN QB 1 28 THR H 5.090 . 5.090 3.125 2.642 3.783 . 0 0 "[ . 1 . 2]" 1
206 1 27 ASN QB 1 28 THR HA 5.290 . 5.290 4.256 3.956 4.713 . 0 0 "[ . 1 . 2]" 1
207 1 27 ASN HB2 1 28 THR H 5.080 . 5.080 3.436 2.798 4.244 . 0 0 "[ . 1 . 2]" 1
208 1 27 ASN HB2 1 28 THR HA 5.450 . 5.450 4.831 4.523 5.595 0.145 8 0 "[ . 1 . 2]" 1
209 1 27 ASN HB3 1 28 THR HA 5.870 . 5.870 4.889 4.158 5.904 0.034 7 0 "[ . 1 . 2]" 1
210 1 28 THR H 1 28 THR HB 4.050 . 4.050 3.448 2.476 3.811 . 0 0 "[ . 1 . 2]" 1
211 1 28 THR H 1 28 THR MG 4.650 . 4.650 2.713 1.928 3.943 . 0 0 "[ . 1 . 2]" 1
212 1 28 THR H 1 29 CYS H 4.240 . 4.240 2.363 2.124 2.513 . 0 0 "[ . 1 . 2]" 1
213 1 28 THR H 1 29 CYS HA 4.520 . 4.520 4.619 4.248 4.999 0.479 10 0 "[ . 1 . 2]" 1
214 1 28 THR HA 1 29 CYS H 4.540 . 4.540 3.243 2.971 3.514 . 0 0 "[ . 1 . 2]" 1
215 1 28 THR HB 1 29 CYS H 5.240 . 5.240 4.189 2.669 4.642 . 0 0 "[ . 1 . 2]" 1
216 1 28 THR MG 1 29 CYS H 5.500 . 5.500 3.994 2.278 4.347 . 0 0 "[ . 1 . 2]" 1
217 1 28 THR MG 1 29 CYS HA 6.820 . 6.820 5.033 3.241 5.662 . 0 0 "[ . 1 . 2]" 1
218 1 29 CYS H 1 29 CYS HB2 4.300 . 4.300 3.008 2.452 3.621 . 0 0 "[ . 1 . 2]" 1
219 1 29 CYS H 1 29 CYS HB3 4.240 . 4.240 2.475 2.364 2.578 . 0 0 "[ . 1 . 2]" 1
220 1 29 CYS H 1 30 LYS H 4.810 . 4.810 4.592 4.518 4.678 . 0 0 "[ . 1 . 2]" 1
221 1 29 CYS HA 1 29 CYS HB3 2.940 . 2.940 2.784 2.452 3.024 0.084 9 0 "[ . 1 . 2]" 1
222 1 29 CYS HA 1 30 LYS H 4.310 . 4.310 2.246 2.091 2.500 . 0 0 "[ . 1 . 2]" 1
223 1 29 CYS HA 1 30 LYS HB2 5.610 . 5.610 4.704 4.404 5.124 . 0 0 "[ . 1 . 2]" 1
224 1 29 CYS HA 1 30 LYS HD2 5.870 . 5.870 5.393 2.878 6.274 0.404 5 0 "[ . 1 . 2]" 1
225 1 29 CYS HA 1 30 LYS HG2 5.630 . 5.630 3.981 3.337 5.714 0.084 9 0 "[ . 1 . 2]" 1
226 1 29 CYS HA 1 30 LYS HG3 5.740 . 5.740 5.101 3.647 5.830 0.090 17 0 "[ . 1 . 2]" 1
227 1 29 CYS QB 1 30 LYS H 5.350 . 5.350 3.167 2.461 3.716 . 0 0 "[ . 1 . 2]" 1
228 1 29 CYS HB2 1 30 LYS HG3 7.110 . 7.110 6.273 4.183 7.329 0.219 20 0 "[ . 1 . 2]" 1
229 1 29 CYS HB3 1 30 LYS H 4.120 . 4.120 4.014 3.813 4.181 0.061 1 0 "[ . 1 . 2]" 1
230 1 30 LYS H 1 30 LYS HB3 . . 4.040 3.746 3.535 4.075 0.035 17 0 "[ . 1 . 2]" 1
231 1 30 LYS H 1 30 LYS HG2 . . 4.760 2.749 1.914 4.122 . 0 0 "[ . 1 . 2]" 1
232 1 30 LYS H 1 31 LYS H 4.540 . 4.540 4.141 2.160 4.625 0.085 6 0 "[ . 1 . 2]" 1
233 1 30 LYS H 1 31 LYS HA 5.590 . 5.590 5.310 4.342 6.077 0.487 9 0 "[ . 1 . 2]" 1
234 1 30 LYS H 1 31 LYS HG2 5.560 . 5.560 4.812 3.333 5.718 0.158 18 0 "[ . 1 . 2]" 1
235 1 30 LYS HA 1 30 LYS HD2 3.530 . 3.530 2.771 2.027 4.445 0.915 14 1 "[ . 1 +. 2]" 1
236 1 30 LYS HA 1 30 LYS HE2 . . 4.730 4.274 2.142 4.946 0.216 14 0 "[ . 1 . 2]" 1
237 1 30 LYS HA 1 30 LYS HG2 . . 3.770 2.970 2.337 3.495 . 0 0 "[ . 1 . 2]" 1
238 1 30 LYS HA 1 31 LYS H 3.500 . 3.500 2.442 2.076 3.557 0.057 15 0 "[ . 1 . 2]" 1
239 1 30 LYS HA 1 31 LYS HG2 3.790 . 3.790 3.672 3.304 3.977 0.187 13 0 "[ . 1 . 2]" 1
240 1 30 LYS HA 1 31 LYS HG3 5.490 . 5.490 5.291 4.901 5.707 0.217 3 0 "[ . 1 . 2]" 1
241 1 30 LYS HB2 1 31 LYS HA 5.860 . 5.860 4.860 4.314 5.892 0.032 9 0 "[ . 1 . 2]" 1
242 1 30 LYS HB3 1 30 LYS HE2 4.660 . 4.660 3.594 2.078 4.761 0.101 8 0 "[ . 1 . 2]" 1
243 1 30 LYS HB3 1 30 LYS HG2 3.000 . 3.000 2.912 2.302 3.041 0.041 11 0 "[ . 1 . 2]" 1
244 1 30 LYS HG2 1 31 LYS H 4.910 . 4.910 4.710 3.848 5.017 0.107 18 0 "[ . 1 . 2]" 1
245 1 30 LYS HG3 1 31 LYS H 5.760 . 5.760 5.018 3.979 5.857 0.097 13 0 "[ . 1 . 2]" 1
246 1 31 LYS H 1 31 LYS HB2 3.680 . 3.680 2.765 2.380 3.702 0.022 11 0 "[ . 1 . 2]" 1
247 1 31 LYS H 1 31 LYS HG2 4.320 . 4.320 2.791 2.208 3.079 . 0 0 "[ . 1 . 2]" 1
248 1 31 LYS H 1 31 LYS HG3 5.380 . 5.380 4.073 3.510 4.325 . 0 0 "[ . 1 . 2]" 1
249 1 31 LYS H 1 32 LYS HG2 4.460 . 4.460 4.394 3.418 4.566 0.106 1 0 "[ . 1 . 2]" 1
250 1 31 LYS H 1 32 LYS HG3 6.010 . 6.010 6.012 5.105 6.211 0.201 12 0 "[ . 1 . 2]" 1
251 1 31 LYS HA 1 31 LYS HD2 3.470 . 3.470 2.858 2.062 3.833 0.363 11 0 "[ . 1 . 2]" 1
252 1 31 LYS HA 1 31 LYS HE2 . . 4.770 4.267 2.083 4.811 0.041 15 0 "[ . 1 . 2]" 1
253 1 31 LYS HA 1 31 LYS HG2 . . 3.770 2.937 2.810 3.147 . 0 0 "[ . 1 . 2]" 1
254 1 31 LYS HA 1 31 LYS HG3 3.810 . 3.810 3.764 3.710 3.812 0.002 11 0 "[ . 1 . 2]" 1
255 1 31 LYS HA 1 32 LYS H 3.480 . 3.480 2.608 2.193 3.522 0.042 16 0 "[ . 1 . 2]" 1
256 1 31 LYS HA 1 32 LYS HE2 4.300 . 4.300 4.438 4.382 4.508 0.208 4 0 "[ . 1 . 2]" 1
257 1 31 LYS HA 1 32 LYS HG2 3.930 . 3.930 3.480 3.161 4.052 0.122 1 0 "[ . 1 . 2]" 1
258 1 31 LYS HA 1 32 LYS HG3 5.760 . 5.760 5.175 4.823 5.805 0.045 1 0 "[ . 1 . 2]" 1
259 1 31 LYS HB2 1 31 LYS HE2 4.940 . 4.940 4.594 3.468 5.416 0.476 7 0 "[ . 1 . 2]" 1
260 1 31 LYS HB2 1 31 LYS HG2 2.920 . 2.920 2.541 2.496 2.587 . 0 0 "[ . 1 . 2]" 1
261 1 31 LYS HB2 1 32 LYS H 3.740 . 3.740 3.439 2.525 3.821 0.081 6 0 "[ . 1 . 2]" 1
262 1 31 LYS HB2 1 32 LYS HE2 6.050 . 6.050 5.457 3.408 6.137 0.087 20 0 "[ . 1 . 2]" 1
263 1 31 LYS HB3 1 31 LYS HE2 4.550 . 4.550 4.021 2.089 4.632 0.082 7 0 "[ . 1 . 2]" 1
264 1 31 LYS HB3 1 31 LYS HG2 2.980 . 2.980 3.024 3.012 3.036 0.056 11 0 "[ . 1 . 2]" 1
265 1 31 LYS HB3 1 32 LYS H 3.600 . 3.600 2.871 2.205 3.770 0.170 5 0 "[ . 1 . 2]" 1
266 1 31 LYS HG2 1 32 LYS H 4.770 . 4.770 4.677 4.082 4.858 0.088 12 0 "[ . 1 . 2]" 1
267 1 32 LYS H 1 32 LYS HB2 . . 3.870 2.984 2.701 3.832 . 0 0 "[ . 1 . 2]" 1
268 1 32 LYS H 1 32 LYS HB3 4.000 . 4.000 3.893 3.796 4.128 0.128 5 0 "[ . 1 . 2]" 1
269 1 32 LYS H 1 32 LYS HG2 . . 4.350 2.868 2.704 3.024 . 0 0 "[ . 1 . 2]" 1
270 1 32 LYS H 1 33 GLN HB3 4.920 . 4.920 4.889 4.600 5.180 0.260 13 0 "[ . 1 . 2]" 1
271 1 32 LYS HA 1 32 LYS HD2 3.560 . 3.560 3.185 3.076 3.700 0.140 5 0 "[ . 1 . 2]" 1
272 1 32 LYS HA 1 32 LYS HE2 . . 4.550 4.187 3.372 4.337 . 0 0 "[ . 1 . 2]" 1
273 1 32 LYS HA 1 32 LYS HG2 . . 3.770 3.103 3.006 3.344 . 0 0 "[ . 1 . 2]" 1
274 1 32 LYS HA 1 33 GLN H 3.420 . 3.420 2.517 2.237 3.546 0.126 2 0 "[ . 1 . 2]" 1
275 1 32 LYS HA 1 33 GLN HG2 5.040 . 5.040 4.171 3.523 5.254 0.214 9 0 "[ . 1 . 2]" 1
276 1 32 LYS HB2 1 32 LYS HE2 4.940 . 4.940 4.749 4.377 4.823 . 0 0 "[ . 1 . 2]" 1
277 1 32 LYS HB2 1 32 LYS HG2 2.690 . 2.690 2.529 2.484 2.558 . 0 0 "[ . 1 . 2]" 1
278 1 32 LYS HB2 1 33 GLN H 4.120 . 4.120 3.508 1.953 4.123 0.003 13 0 "[ . 1 . 2]" 1
279 1 32 LYS HB2 1 33 GLN HA 4.460 . 4.460 4.455 4.004 4.662 0.202 13 0 "[ . 1 . 2]" 1
280 1 32 LYS HB3 1 32 LYS HE2 4.540 . 4.540 4.594 4.290 4.623 0.083 20 0 "[ . 1 . 2]" 1
281 1 32 LYS HB3 1 32 LYS HG2 3.000 . 3.000 3.036 3.031 3.049 0.049 13 0 "[ . 1 . 2]" 1
282 1 32 LYS HB3 1 33 GLN HA 4.540 . 4.540 4.502 4.325 4.883 0.343 13 0 "[ . 1 . 2]" 1
283 1 32 LYS HB3 1 33 GLN HG2 5.580 . 5.580 5.212 4.465 5.785 0.205 13 0 "[ . 1 . 2]" 1
284 1 32 LYS HG2 1 33 GLN H 5.070 . 5.070 4.810 4.004 5.019 . 0 0 "[ . 1 . 2]" 1
285 1 33 GLN H 1 33 GLN HA 2.900 . 2.900 2.870 2.397 2.916 0.016 20 0 "[ . 1 . 2]" 1
286 1 33 GLN H 1 33 GLN HB2 . . 4.000 3.945 3.595 4.011 0.011 16 0 "[ . 1 . 2]" 1
287 1 33 GLN H 1 33 GLN HB3 . . 3.520 3.318 2.785 3.451 . 0 0 "[ . 1 . 2]" 1
288 1 33 GLN H 1 33 GLN HG2 . . 3.740 2.513 2.074 3.132 . 0 0 "[ . 1 . 2]" 1
289 1 33 GLN HA 1 33 GLN HG2 . . 4.240 3.643 3.579 3.686 . 0 0 "[ . 1 . 2]" 1
290 1 33 GLN HA 1 34 ALA H 3.660 . 3.660 2.720 2.374 3.579 . 0 0 "[ . 1 . 2]" 1
291 1 33 GLN HB2 1 34 ALA H 3.570 . 3.570 2.608 2.190 3.660 0.090 10 0 "[ . 1 . 2]" 1
292 1 33 GLN HB3 1 34 ALA H 3.820 . 3.820 3.760 3.628 3.900 0.080 10 0 "[ . 1 . 2]" 1
293 1 33 GLN HB3 1 34 ALA HA 6.010 . 6.010 5.799 5.531 6.034 0.024 10 0 "[ . 1 . 2]" 1
294 1 33 GLN HG2 1 34 ALA H 4.140 . 4.140 3.628 1.912 4.391 0.251 20 0 "[ . 1 . 2]" 1
295 1 33 GLN HG2 1 34 ALA HA 4.820 . 4.820 4.753 3.941 5.030 0.210 15 0 "[ . 1 . 2]" 1
296 1 34 ALA HA 1 35 ASN H 3.880 . 3.880 2.412 2.148 3.546 . 0 0 "[ . 1 . 2]" 1
297 1 34 ALA HA 1 35 ASN HB2 5.710 . 5.710 4.984 4.309 5.817 0.107 17 0 "[ . 1 . 2]" 1
298 1 34 ALA HA 1 35 ASN HB3 5.810 . 5.810 5.552 4.566 6.014 0.204 1 0 "[ . 1 . 2]" 1
299 1 34 ALA MB 1 35 ASN H 5.340 . 5.340 2.671 1.981 3.647 . 0 0 "[ . 1 . 2]" 1
300 1 35 ASN H 1 35 ASN HB2 . . 4.300 2.827 2.414 4.107 . 0 0 "[ . 1 . 2]" 1
301 1 35 ASN H 1 36 PRO HD2 5.800 . 5.800 5.027 4.829 5.365 . 0 0 "[ . 1 . 2]" 1
302 1 35 ASN H 1 36 PRO HD3 5.890 . 5.890 4.967 4.211 5.144 . 0 0 "[ . 1 . 2]" 1
303 1 35 ASN HA 1 36 PRO HB2 5.620 . 5.620 5.674 5.637 5.698 0.078 3 0 "[ . 1 . 2]" 1
304 1 35 ASN HA 1 36 PRO HB3 5.310 . 5.310 4.811 4.691 4.886 . 0 0 "[ . 1 . 2]" 1
305 1 35 ASN HA 1 36 PRO HD2 3.090 . 3.090 2.709 2.590 3.102 0.012 10 0 "[ . 1 . 2]" 1
306 1 35 ASN HA 1 36 PRO HD3 3.160 . 3.160 2.288 2.052 2.388 . 0 0 "[ . 1 . 2]" 1
307 1 35 ASN HA 1 36 PRO HG2 4.740 . 4.740 4.728 4.675 4.800 0.060 4 0 "[ . 1 . 2]" 1
308 1 35 ASN HA 1 36 PRO HG3 4.530 . 4.530 4.523 4.163 4.600 0.070 7 0 "[ . 1 . 2]" 1
309 1 35 ASN HB2 1 36 PRO HD2 4.910 . 4.910 3.390 2.050 4.012 . 0 0 "[ . 1 . 2]" 1
310 1 35 ASN HB2 1 36 PRO HD3 4.990 . 4.990 4.306 3.071 4.744 . 0 0 "[ . 1 . 2]" 1
311 1 35 ASN HB2 1 36 PRO HG3 6.220 . 6.220 5.973 4.757 6.406 0.186 9 0 "[ . 1 . 2]" 1
312 1 35 ASN HB3 1 36 PRO HD3 3.850 . 3.850 3.543 3.012 4.000 0.150 16 0 "[ . 1 . 2]" 1
313 1 35 ASN HB3 1 36 PRO HG3 5.960 . 5.960 5.153 4.782 6.056 0.096 4 0 "[ . 1 . 2]" 1
314 1 36 PRO HA 1 36 PRO HD2 4.030 . 4.030 4.084 3.961 4.102 0.072 7 0 "[ . 1 . 2]" 1
315 1 36 PRO HA 1 36 PRO HD3 3.970 . 3.970 3.741 3.647 3.977 0.007 10 0 "[ . 1 . 2]" 1
316 1 36 PRO HA 1 36 PRO HG3 4.010 . 4.010 4.018 3.905 4.037 0.027 17 0 "[ . 1 . 2]" 1
317 1 36 PRO HA 1 37 TYR H 3.530 . 3.530 3.479 3.457 3.580 0.050 10 0 "[ . 1 . 2]" 1
318 1 36 PRO HA 1 37 TYR HB3 5.710 . 5.710 5.732 5.019 5.843 0.133 6 0 "[ . 1 . 2]" 1
319 1 36 PRO HB2 1 37 TYR H 5.170 . 5.170 3.513 2.497 3.662 . 0 0 "[ . 1 . 2]" 1
320 1 36 PRO HB3 1 36 PRO HD2 3.920 . 3.920 3.864 3.839 3.950 0.030 10 0 "[ . 1 . 2]" 1
321 1 36 PRO HB3 1 36 PRO HD3 3.660 . 3.660 3.066 2.953 3.562 . 0 0 "[ . 1 . 2]" 1
322 1 36 PRO HB3 1 36 PRO HG2 2.900 . 2.900 2.970 2.915 2.978 0.078 9 0 "[ . 1 . 2]" 1
323 1 36 PRO HB3 1 37 TYR H 4.230 . 4.230 4.184 3.680 4.251 0.021 16 0 "[ . 1 . 2]" 1
324 1 36 PRO HB3 1 37 TYR HA 5.940 . 5.940 5.675 5.634 5.718 . 0 0 "[ . 1 . 2]" 1
325 1 36 PRO HD2 1 37 TYR H 4.460 . 4.460 2.388 2.187 2.540 . 0 0 "[ . 1 . 2]" 1
326 1 36 PRO HD3 1 37 TYR H 4.050 . 4.050 3.681 3.584 3.754 . 0 0 "[ . 1 . 2]" 1
327 1 36 PRO HD3 1 37 TYR HB2 5.560 . 5.560 5.606 5.012 5.739 0.179 3 0 "[ . 1 . 2]" 1
328 1 36 PRO HD3 1 37 TYR HB3 5.680 . 5.680 5.752 5.580 5.826 0.146 2 0 "[ . 1 . 2]" 1
329 1 36 PRO HG2 1 37 TYR HB3 5.710 . 5.710 4.505 3.822 5.380 . 0 0 "[ . 1 . 2]" 1
330 1 36 PRO HG3 1 37 TYR H 3.950 . 3.950 3.945 3.484 4.031 0.081 16 0 "[ . 1 . 2]" 1
331 1 36 PRO HG3 1 37 TYR HB2 5.700 . 5.700 5.300 4.849 5.825 0.125 10 0 "[ . 1 . 2]" 1
332 1 37 TYR H 1 37 TYR HB2 . . 3.380 2.555 2.457 2.778 . 0 0 "[ . 1 . 2]" 1
333 1 37 TYR H 1 37 TYR HB3 . . 3.470 2.513 2.414 3.417 . 0 0 "[ . 1 . 2]" 1
334 1 37 TYR HA 1 38 ARG H 3.820 . 3.820 2.519 2.131 3.589 . 0 0 "[ . 1 . 2]" 1
335 1 37 TYR HA 1 38 ARG HA 5.310 . 5.310 4.586 4.398 5.379 0.069 20 0 "[ . 1 . 2]" 1
336 1 37 TYR HA 1 38 ARG HB3 5.620 . 5.620 4.926 4.655 5.814 0.194 15 0 "[ . 1 . 2]" 1
337 1 37 TYR HB2 1 38 ARG H 4.960 . 4.960 4.142 3.474 4.564 . 0 0 "[ . 1 . 2]" 1
338 1 37 TYR HB3 1 38 ARG H 5.890 . 5.890 3.727 1.947 4.455 . 0 0 "[ . 1 . 2]" 1
339 1 38 ARG H 1 38 ARG HB2 4.370 . 4.370 3.072 2.450 3.496 . 0 0 "[ . 1 . 2]" 1
340 1 38 ARG H 1 38 ARG HG2 4.660 . 4.660 4.568 4.241 4.902 0.242 16 0 "[ . 1 . 2]" 1
341 1 38 ARG H 1 39 ARG H 5.940 . 5.940 4.081 2.582 4.450 . 0 0 "[ . 1 . 2]" 1
342 1 38 ARG H 1 39 ARG HB2 5.350 . 5.350 4.994 4.179 5.485 0.135 7 0 "[ . 1 . 2]" 1
343 1 38 ARG HA 1 38 ARG HD2 5.470 . 5.470 4.275 2.064 4.676 . 0 0 "[ . 1 . 2]" 1
344 1 38 ARG HA 1 39 ARG HB2 4.240 . 4.240 4.288 3.891 4.415 0.175 15 0 "[ . 1 . 2]" 1
345 1 38 ARG HA 1 39 ARG HB3 5.030 . 5.030 4.732 4.496 5.252 0.222 15 0 "[ . 1 . 2]" 1
346 1 38 ARG HB2 1 38 ARG HD2 3.400 . 3.400 2.718 2.425 3.608 0.208 9 0 "[ . 1 . 2]" 1
347 1 38 ARG HB2 1 39 ARG H 3.960 . 3.960 3.990 3.499 4.150 0.190 5 0 "[ . 1 . 2]" 1
348 1 38 ARG HB3 1 38 ARG HD2 3.440 . 3.440 3.136 2.426 3.716 0.276 16 0 "[ . 1 . 2]" 1
349 1 38 ARG HB3 1 39 ARG HA 4.480 . 4.480 4.499 3.985 4.644 0.164 15 0 "[ . 1 . 2]" 1
350 1 38 ARG HG2 1 39 ARG H 5.460 . 5.460 2.692 1.915 3.999 . 0 0 "[ . 1 . 2]" 1
351 1 38 ARG HG2 1 39 ARG HA 5.380 . 5.380 4.136 3.464 5.803 0.423 1 0 "[ . 1 . 2]" 1
352 1 39 ARG H 1 39 ARG HB3 . . 3.480 2.964 2.678 3.203 . 0 0 "[ . 1 . 2]" 1
353 1 39 ARG H 1 39 ARG HG3 5.460 . 5.460 4.735 4.470 5.216 . 0 0 "[ . 1 . 2]" 1
354 1 39 ARG H 1 40 GLY H 4.480 . 4.480 3.734 1.732 4.298 0.068 17 0 "[ . 1 . 2]" 1
355 1 39 ARG H 1 40 GLY HA2 4.530 . 4.530 4.621 4.472 4.802 0.272 12 0 "[ . 1 . 2]" 1
356 1 39 ARG HA 1 39 ARG HB3 3.000 . 3.000 3.016 2.955 3.027 0.027 4 0 "[ . 1 . 2]" 1
357 1 39 ARG HA 1 39 ARG HD2 4.780 . 4.780 4.093 2.068 4.720 . 0 0 "[ . 1 . 2]" 1
358 1 39 ARG HA 1 39 ARG HG2 3.630 . 3.630 3.020 2.145 3.735 0.105 2 0 "[ . 1 . 2]" 1
359 1 39 ARG HA 1 39 ARG HG3 3.480 . 3.480 2.577 2.333 3.487 0.007 19 0 "[ . 1 . 2]" 1
360 1 39 ARG HA 1 40 GLY H 4.180 . 4.180 2.447 2.123 3.545 . 0 0 "[ . 1 . 2]" 1
361 1 39 ARG HA 1 40 GLY HA2 4.690 . 4.690 4.442 4.309 4.809 0.119 8 0 "[ . 1 . 2]" 1
362 1 39 ARG HB2 1 40 GLY H 5.030 . 5.030 4.164 3.387 4.437 . 0 0 "[ . 1 . 2]" 1
363 1 39 ARG HB3 1 39 ARG HD2 3.790 . 3.790 3.374 2.428 3.802 0.012 8 0 "[ . 1 . 2]" 1
364 1 39 ARG HB3 1 40 GLY HA2 5.060 . 5.060 4.824 4.175 5.101 0.041 6 0 "[ . 1 . 2]" 1
365 1 40 GLY H 1 41 CYS H 5.380 . 5.380 4.514 4.364 4.643 . 0 0 "[ . 1 . 2]" 1
366 1 40 GLY HA2 1 41 CYS H 3.790 . 3.790 2.385 2.137 2.673 . 0 0 "[ . 1 . 2]" 1
367 1 40 GLY HA2 1 41 CYS HA 4.910 . 4.910 4.358 4.318 4.429 . 0 0 "[ . 1 . 2]" 1
368 1 40 GLY HA2 1 41 CYS QB 5.740 . 5.740 4.262 4.052 4.552 . 0 0 "[ . 1 . 2]" 1
369 1 40 GLY HA2 1 41 CYS HB3 4.700 . 4.700 4.661 4.450 4.854 0.154 13 0 "[ . 1 . 2]" 1
370 1 41 CYS H 1 41 CYS HB2 . . 4.140 3.150 2.553 3.630 . 0 0 "[ . 1 . 2]" 1
371 1 41 CYS H 1 42 GLY H 5.660 . 5.660 4.534 4.360 4.643 . 0 0 "[ . 1 . 2]" 1
372 1 41 CYS H 1 43 VAL MG2 7.840 . 7.840 5.694 4.750 6.253 . 0 0 "[ . 1 . 2]" 1
373 1 41 CYS HA 1 42 GLY H 4.320 . 4.320 2.234 2.116 2.369 . 0 0 "[ . 1 . 2]" 1
374 1 41 CYS HA 1 42 GLY HA2 5.120 . 5.120 4.451 4.380 4.615 . 0 0 "[ . 1 . 2]" 1
375 1 41 CYS HA 1 42 GLY HA3 4.910 . 4.910 4.388 4.323 4.511 . 0 0 "[ . 1 . 2]" 1
376 1 41 CYS HA 1 43 VAL MG1 6.080 . 6.080 4.521 3.688 6.383 0.303 7 0 "[ . 1 . 2]" 1
377 1 41 CYS HA 1 43 VAL MG2 5.800 . 5.800 4.097 2.924 4.705 . 0 0 "[ . 1 . 2]" 1
378 1 41 CYS QB 1 42 GLY H 5.260 . 5.260 3.219 2.513 3.906 . 0 0 "[ . 1 . 2]" 1
379 1 41 CYS QB 1 42 GLY HA2 6.120 . 6.120 4.523 4.163 4.684 . 0 0 "[ . 1 . 2]" 1
380 1 41 CYS QB 1 42 GLY HA3 6.610 . 6.610 5.013 4.483 5.423 . 0 0 "[ . 1 . 2]" 1
381 1 41 CYS QB 1 43 VAL H 5.790 . 5.790 3.619 2.582 4.697 . 0 0 "[ . 1 . 2]" 1
382 1 41 CYS HB2 1 42 GLY H 5.270 . 5.270 3.485 2.546 4.402 . 0 0 "[ . 1 . 2]" 1
383 1 41 CYS HB2 1 42 GLY HA2 6.760 . 6.760 5.207 4.283 5.885 . 0 0 "[ . 1 . 2]" 1
384 1 41 CYS HB2 1 43 VAL H 5.130 . 5.130 3.953 2.603 5.347 0.217 20 0 "[ . 1 . 2]" 1
385 1 41 CYS HB2 1 47 CYS HB2 5.220 . 5.220 4.524 2.759 5.250 0.030 9 0 "[ . 1 . 2]" 1
386 1 41 CYS HB2 1 47 CYS HB3 6.080 . 6.080 5.126 3.685 6.129 0.049 7 0 "[ . 1 . 2]" 1
387 1 41 CYS HB3 1 42 GLY H 5.390 . 5.390 4.086 3.575 4.394 . 0 0 "[ . 1 . 2]" 1
388 1 41 CYS HB3 1 42 GLY HA3 6.130 . 6.130 5.906 4.667 6.227 0.097 7 0 "[ . 1 . 2]" 1
389 1 41 CYS HB3 1 43 VAL MG2 6.000 . 6.000 4.353 3.280 5.505 . 0 0 "[ . 1 . 2]" 1
390 1 41 CYS HB3 1 47 CYS HB2 4.860 . 4.860 4.567 3.774 5.106 0.246 20 0 "[ . 1 . 2]" 1
391 1 41 CYS HB3 1 47 CYS HB3 5.240 . 5.240 4.820 4.094 5.284 0.044 7 0 "[ . 1 . 2]" 1
392 1 42 GLY H 1 43 VAL H 4.290 . 4.290 2.171 1.792 2.592 0.008 10 0 "[ . 1 . 2]" 1
393 1 42 GLY H 1 43 VAL HB 5.920 . 5.920 5.386 4.096 5.860 . 0 0 "[ . 1 . 2]" 1
394 1 42 GLY H 1 44 LEU H 5.690 . 5.690 4.394 3.048 5.040 . 0 0 "[ . 1 . 2]" 1
395 1 42 GLY HA2 1 43 VAL H 3.240 . 3.240 3.144 2.786 3.365 0.125 20 0 "[ . 1 . 2]" 1
396 1 42 GLY HA2 1 44 LEU H 3.610 . 3.610 3.590 3.431 3.668 0.058 6 0 "[ . 1 . 2]" 1
397 1 42 GLY HA3 1 43 VAL H 3.410 . 3.410 3.419 3.209 3.521 0.111 9 0 "[ . 1 . 2]" 1
398 1 42 GLY HA3 1 44 LEU HG 4.260 . 4.260 4.290 4.110 4.468 0.208 20 0 "[ . 1 . 2]" 1
399 1 43 VAL H 1 43 VAL HB . . 3.560 3.420 2.489 3.618 0.058 11 0 "[ . 1 . 2]" 1
400 1 43 VAL H 1 43 VAL QG 4.070 . 4.070 1.869 1.796 2.089 0.004 1 0 "[ . 1 . 2]" 1
401 1 43 VAL H 1 43 VAL MG2 3.230 . 3.230 1.987 1.909 2.100 . 0 0 "[ . 1 . 2]" 1
402 1 43 VAL H 1 44 LEU H 3.560 . 3.560 2.610 2.531 2.686 . 0 0 "[ . 1 . 2]" 1
403 1 43 VAL H 1 44 LEU HA 5.380 . 5.380 4.872 4.781 4.945 . 0 0 "[ . 1 . 2]" 1
404 1 43 VAL H 1 44 LEU HG 5.490 . 5.490 4.345 4.192 4.471 . 0 0 "[ . 1 . 2]" 1
405 1 43 VAL HA 1 44 LEU H 3.900 . 3.900 3.497 3.458 3.541 . 0 0 "[ . 1 . 2]" 1
406 1 43 VAL HA 1 45 GLU H 4.440 . 4.440 4.053 3.940 4.391 . 0 0 "[ . 1 . 2]" 1
407 1 43 VAL HB 1 44 LEU H 3.800 . 3.800 3.626 2.554 3.929 0.129 20 0 "[ . 1 . 2]" 1
408 1 43 VAL HB 1 45 GLU H 3.140 . 3.140 2.809 2.148 2.940 . 0 0 "[ . 1 . 2]" 1
409 1 43 VAL HB 1 47 CYS HB2 6.810 . 6.810 5.358 2.204 6.718 . 0 0 "[ . 1 . 2]" 1
410 1 43 VAL QG 1 44 LEU H 4.420 . 4.420 2.394 2.153 3.276 . 0 0 "[ . 1 . 2]" 1
411 1 43 VAL QG 1 45 GLU H 5.930 . 5.930 2.001 1.888 3.025 . 0 0 "[ . 1 . 2]" 1
412 1 43 VAL MG1 1 44 LEU H 5.020 . 5.020 3.913 3.485 4.127 . 0 0 "[ . 1 . 2]" 1
413 1 43 VAL MG1 1 45 GLU HG3 5.920 . 5.920 3.813 2.036 4.539 . 0 0 "[ . 1 . 2]" 1
414 1 43 VAL MG1 1 46 GLY H 6.920 . 6.920 5.133 3.423 5.762 . 0 0 "[ . 1 . 2]" 1
415 1 43 VAL MG2 1 44 LEU H 4.910 . 4.910 2.494 2.162 3.825 . 0 0 "[ . 1 . 2]" 1
416 1 43 VAL MG2 1 45 GLU H 6.270 . 6.270 2.348 1.894 4.188 . 0 0 "[ . 1 . 2]" 1
417 1 43 VAL MG2 1 45 GLU HB2 3.760 . 3.760 2.897 2.253 4.065 0.305 9 0 "[ . 1 . 2]" 1
418 1 43 VAL MG2 1 45 GLU HB3 5.390 . 5.390 4.362 3.754 5.476 0.086 9 0 "[ . 1 . 2]" 1
419 1 43 VAL MG2 1 47 CYS HB2 4.940 . 4.940 3.112 2.231 4.665 . 0 0 "[ . 1 . 2]" 1
420 1 43 VAL MG2 1 47 CYS HB3 5.970 . 5.970 4.356 3.039 5.820 . 0 0 "[ . 1 . 2]" 1
421 1 44 LEU H 1 44 LEU HB2 . . 3.580 3.587 3.518 3.715 0.135 13 0 "[ . 1 . 2]" 1
422 1 44 LEU H 1 44 LEU MD2 5.420 . 5.420 3.213 3.018 3.361 . 0 0 "[ . 1 . 2]" 1
423 1 44 LEU H 1 44 LEU HG . . 3.370 2.800 2.663 3.025 . 0 0 "[ . 1 . 2]" 1
424 1 44 LEU H 1 45 GLU H 3.170 . 3.170 2.810 2.512 2.897 . 0 0 "[ . 1 . 2]" 1
425 1 44 LEU HA 1 44 LEU MD1 . . 4.510 3.827 3.809 3.856 . 0 0 "[ . 1 . 2]" 1
426 1 44 LEU HA 1 44 LEU MD2 . . 4.240 2.067 2.047 2.122 . 0 0 "[ . 1 . 2]" 1
427 1 44 LEU HA 1 44 LEU HG 3.590 . 3.590 2.886 2.805 3.025 . 0 0 "[ . 1 . 2]" 1
428 1 44 LEU HB2 1 44 LEU MD1 3.270 . 3.270 2.270 2.209 2.324 . 0 0 "[ . 1 . 2]" 1
429 1 44 LEU HB2 1 45 GLU H 4.000 . 4.000 3.717 3.423 4.046 0.046 10 0 "[ . 1 . 2]" 1
430 1 44 LEU HB2 1 45 GLU HA 5.560 . 5.560 4.684 4.558 4.834 . 0 0 "[ . 1 . 2]" 1
431 1 44 LEU HB3 1 45 GLU HA 5.470 . 5.470 4.854 4.745 4.942 . 0 0 "[ . 1 . 2]" 1
432 1 44 LEU HG 1 45 GLU H 4.710 . 4.710 4.719 4.565 4.758 0.048 18 0 "[ . 1 . 2]" 1
433 1 45 GLU H 1 45 GLU HA . . 3.060 2.849 2.832 2.953 . 0 0 "[ . 1 . 2]" 1
434 1 45 GLU H 1 45 GLU HB2 . . 3.140 2.355 2.273 2.389 . 0 0 "[ . 1 . 2]" 1
435 1 45 GLU H 1 45 GLU HB3 3.690 . 3.690 3.569 3.529 3.590 . 0 0 "[ . 1 . 2]" 1
436 1 45 GLU H 1 45 GLU HG2 5.050 . 5.050 3.611 2.463 4.191 . 0 0 "[ . 1 . 2]" 1
437 1 45 GLU H 1 45 GLU HG3 . . 3.660 2.461 2.312 3.687 0.027 13 0 "[ . 1 . 2]" 1
438 1 45 GLU H 1 47 CYS HB2 5.540 . 5.540 4.618 4.280 5.260 . 0 0 "[ . 1 . 2]" 1
439 1 45 GLU HA 1 45 GLU HG3 3.280 . 3.280 2.857 2.712 3.607 0.327 13 0 "[ . 1 . 2]" 1
440 1 45 GLU HA 1 46 GLY H 3.440 . 3.440 3.498 3.482 3.506 0.066 10 0 "[ . 1 . 2]" 1
441 1 45 GLU HA 1 46 GLY HA3 4.840 . 4.840 4.802 4.695 4.960 0.120 4 0 "[ . 1 . 2]" 1
442 1 45 GLU HB2 1 45 GLU HG2 3.100 . 3.100 3.012 2.514 3.043 . 0 0 "[ . 1 . 2]" 1
443 1 45 GLU HB2 1 46 GLY H 4.160 . 4.160 2.719 2.689 2.799 . 0 0 "[ . 1 . 2]" 1
444 1 45 GLU HB2 1 46 GLY HA2 5.010 . 5.010 5.071 5.017 5.155 0.145 10 0 "[ . 1 . 2]" 1
445 1 45 GLU HB2 1 46 GLY HA3 4.840 . 4.840 4.460 4.354 4.611 . 0 0 "[ . 1 . 2]" 1
446 1 45 GLU HB2 1 47 CYS HB2 7.060 . 7.060 5.265 4.670 5.723 . 0 0 "[ . 1 . 2]" 1
447 1 45 GLU HB3 1 45 GLU HG2 3.100 . 3.100 2.461 2.412 3.043 . 0 0 "[ . 1 . 2]" 1
448 1 45 GLU HB3 1 46 GLY H 4.360 . 4.360 3.618 3.489 3.656 . 0 0 "[ . 1 . 2]" 1
449 1 45 GLU HB3 1 46 GLY HA2 6.030 . 6.030 5.215 4.977 5.333 . 0 0 "[ . 1 . 2]" 1
450 1 45 GLU HB3 1 46 GLY HA3 5.610 . 5.610 4.387 4.169 4.468 . 0 0 "[ . 1 . 2]" 1
451 1 45 GLU HB3 1 47 CYS HB2 6.770 . 6.770 6.682 6.207 6.902 0.132 20 0 "[ . 1 . 2]" 1
452 1 45 GLU HG2 1 46 GLY H 5.050 . 5.050 5.022 4.493 5.099 0.049 10 0 "[ . 1 . 2]" 1
453 1 45 GLU HG3 1 46 GLY H 5.300 . 5.300 4.437 4.372 5.058 . 0 0 "[ . 1 . 2]" 1
454 1 46 GLY H 1 47 CYS HA 4.830 . 4.830 4.180 3.846 4.606 . 0 0 "[ . 1 . 2]" 1
455 1 46 GLY H 1 47 CYS HB3 5.010 . 5.010 4.474 3.643 5.015 0.005 2 0 "[ . 1 . 2]" 1
456 1 46 GLY HA2 1 47 CYS H 4.000 . 4.000 3.031 2.268 3.568 . 0 0 "[ . 1 . 2]" 1
457 1 46 GLY HA2 1 47 CYS HA 5.360 . 5.360 4.959 4.369 5.381 0.021 19 0 "[ . 1 . 2]" 1
458 1 46 GLY HA2 1 47 CYS HB2 4.830 . 4.830 4.754 4.158 5.093 0.263 9 0 "[ . 1 . 2]" 1
459 1 46 GLY HA2 1 47 CYS HB3 5.040 . 5.040 5.003 4.885 5.180 0.140 3 0 "[ . 1 . 2]" 1
460 1 46 GLY HA3 1 47 CYS H 3.730 . 3.730 3.148 2.412 3.547 . 0 0 "[ . 1 . 2]" 1
461 1 46 GLY HA3 1 47 CYS HA 4.960 . 4.960 4.711 4.544 4.981 0.021 2 0 "[ . 1 . 2]" 1
462 1 46 GLY HA3 1 47 CYS HB2 5.510 . 5.510 5.131 4.700 5.620 0.110 5 0 "[ . 1 . 2]" 1
463 1 47 CYS H 1 47 CYS HB2 . . 3.650 2.808 2.244 3.253 . 0 0 "[ . 1 . 2]" 1
464 1 47 CYS H 1 47 CYS HB3 . . 3.900 3.234 2.537 3.935 0.035 3 0 "[ . 1 . 2]" 1
465 1 47 CYS H 1 48 HIS H 5.280 . 5.280 3.412 2.656 4.539 . 0 0 "[ . 1 . 2]" 1
466 1 47 CYS H 1 48 HIS HA 5.510 . 5.510 5.304 4.787 5.638 0.128 4 0 "[ . 1 . 2]" 1
467 1 47 CYS HA 1 48 HIS HB3 5.790 . 5.790 5.324 4.596 6.007 0.217 16 0 "[ . 1 . 2]" 1
468 1 48 HIS HA 1 49 ARG HB3 5.280 . 5.280 4.825 4.517 5.490 0.210 6 0 "[ . 1 . 2]" 1
469 1 48 HIS HB2 1 49 ARG H 5.370 . 5.370 3.882 2.406 4.619 . 0 0 "[ . 1 . 2]" 1
470 1 48 HIS HB3 1 49 ARG HA 5.720 . 5.720 5.032 4.422 5.950 0.230 3 0 "[ . 1 . 2]" 1
471 1 49 ARG H 1 49 ARG HA 2.950 . 2.950 2.754 2.268 2.962 0.012 10 0 "[ . 1 . 2]" 1
472 1 49 ARG H 1 49 ARG HB2 . . 4.180 2.986 2.474 3.967 . 0 0 "[ . 1 . 2]" 1
473 1 49 ARG H 1 49 ARG HG2 5.460 . 5.460 4.384 2.354 4.910 . 0 0 "[ . 1 . 2]" 1
474 1 49 ARG H 1 50 GLU H 5.960 . 5.960 3.576 1.766 4.631 0.034 12 0 "[ . 1 . 2]" 1
475 1 49 ARG HA 1 50 GLU H 4.390 . 4.390 2.727 2.104 3.578 . 0 0 "[ . 1 . 2]" 1
476 1 49 ARG HA 1 50 GLU HG2 5.380 . 5.380 4.845 3.623 5.593 0.213 6 0 "[ . 1 . 2]" 1
477 1 49 ARG HB2 1 50 GLU H 5.280 . 5.280 3.983 2.467 4.632 . 0 0 "[ . 1 . 2]" 1
478 1 49 ARG HB3 1 50 GLU H 5.510 . 5.510 3.557 2.231 4.501 . 0 0 "[ . 1 . 2]" 1
479 1 49 ARG HB3 1 50 GLU HA 5.940 . 5.940 4.870 4.465 5.759 . 0 0 "[ . 1 . 2]" 1
480 1 49 ARG HG2 1 50 GLU H 4.910 . 4.910 3.623 2.436 4.822 . 0 0 "[ . 1 . 2]" 1
481 1 49 ARG HG2 1 50 GLU HB2 5.910 . 5.910 5.236 2.801 6.355 0.445 19 0 "[ . 1 . 2]" 1
482 1 50 GLU H 1 50 GLU HA . . 3.070 2.809 2.265 2.967 . 0 0 "[ . 1 . 2]" 1
483 1 50 GLU H 1 50 GLU HB2 . . 4.000 3.126 2.351 4.038 0.038 7 0 "[ . 1 . 2]" 1
484 1 50 GLU H 1 50 GLU HB3 . . 4.100 3.725 2.649 4.159 0.059 5 0 "[ . 1 . 2]" 1
485 1 50 GLU H 1 50 GLU HG2 . . 5.050 3.498 1.942 4.460 . 0 0 "[ . 1 . 2]" 1
486 1 50 GLU H 1 51 THR H 4.450 . 4.450 3.733 2.325 4.503 0.053 14 0 "[ . 1 . 2]" 1
487 1 50 GLU H 1 51 THR HA 4.960 . 4.960 4.901 4.219 5.293 0.333 14 0 "[ . 1 . 2]" 1
488 1 50 GLU HA 1 51 THR H 3.850 . 3.850 2.806 2.227 3.593 . 0 0 "[ . 1 . 2]" 1
489 1 50 GLU HB2 1 50 GLU HG2 3.100 . 3.100 2.871 2.504 3.057 . 0 0 "[ . 1 . 2]" 1
490 1 50 GLU HB2 1 51 THR H 4.970 . 4.970 3.125 1.907 4.698 . 0 0 "[ . 1 . 2]" 1
491 1 50 GLU HB2 1 51 THR HB 5.360 . 5.360 5.353 4.426 5.825 0.465 9 0 "[ . 1 . 2]" 1
492 1 50 GLU HG2 1 51 THR H 4.840 . 4.840 4.451 2.588 5.002 0.162 4 0 "[ . 1 . 2]" 1
493 1 51 THR H 1 51 THR MG 4.790 . 4.790 3.086 2.206 4.037 . 0 0 "[ . 1 . 2]" 1
494 1 51 THR H 1 52 GLY HA2 5.160 . 5.160 4.970 3.878 5.668 0.508 18 1 "[ . 1 . + 2]" 1
495 1 51 THR H 1 52 GLY HA3 5.170 . 5.170 4.974 4.157 5.243 0.073 12 0 "[ . 1 . 2]" 1
496 1 51 THR HA 1 52 GLY H 3.890 . 3.890 2.709 2.129 3.572 . 0 0 "[ . 1 . 2]" 1
497 1 51 THR HA 1 52 GLY HA2 5.210 . 5.210 4.607 4.329 5.337 0.127 13 0 "[ . 1 . 2]" 1
498 1 51 THR HA 1 52 GLY HA3 4.820 . 4.820 4.528 4.300 4.937 0.117 14 0 "[ . 1 . 2]" 1
499 1 51 THR HB 1 52 GLY H 5.170 . 5.170 3.568 2.116 4.450 . 0 0 "[ . 1 . 2]" 1
500 1 51 THR MG 1 52 GLY H 4.510 . 4.510 3.449 2.301 4.178 . 0 0 "[ . 1 . 2]" 1
501 1 52 GLY H 1 53 PRO HA 4.810 . 4.810 4.773 4.123 5.017 0.207 16 0 "[ . 1 . 2]" 1
502 1 52 GLY H 1 53 PRO HD2 5.580 . 5.580 4.430 2.523 5.039 . 0 0 "[ . 1 . 2]" 1
503 1 52 GLY HA2 1 53 PRO HA 5.080 . 5.080 4.562 4.440 4.805 . 0 0 "[ . 1 . 2]" 1
504 1 52 GLY HA2 1 53 PRO HB3 5.900 . 5.900 5.115 4.914 5.525 . 0 0 "[ . 1 . 2]" 1
505 1 52 GLY HA2 1 53 PRO HD2 3.900 . 3.900 2.618 2.189 3.087 . 0 0 "[ . 1 . 2]" 1
506 1 52 GLY HA2 1 53 PRO HG2 5.780 . 5.780 4.707 4.357 5.127 . 0 0 "[ . 1 . 2]" 1
507 1 52 GLY HA3 1 53 PRO HA 5.760 . 5.760 4.831 4.717 4.904 . 0 0 "[ . 1 . 2]" 1
508 1 52 GLY HA3 1 53 PRO HB3 6.030 . 6.030 5.795 5.409 6.159 0.129 4 0 "[ . 1 . 2]" 1
509 1 52 GLY HA3 1 53 PRO HD2 3.850 . 3.850 3.092 2.385 3.899 0.049 8 0 "[ . 1 . 2]" 1
510 1 52 GLY HA3 1 53 PRO HG2 5.670 . 5.670 5.066 4.487 5.759 0.089 17 0 "[ . 1 . 2]" 1
511 1 53 PRO HA 1 53 PRO HD2 4.720 . 4.720 4.116 4.105 4.124 . 0 0 "[ . 1 . 2]" 1
512 1 53 PRO HA 1 54 LYS H 3.950 . 3.950 2.478 2.237 3.547 . 0 0 "[ . 1 . 2]" 1
513 1 53 PRO HB2 1 54 LYS H 5.500 . 5.500 3.087 2.775 3.437 . 0 0 "[ . 1 . 2]" 1
514 1 53 PRO HB2 1 55 PRO HD2 5.220 . 5.220 4.008 3.043 5.417 0.197 1 0 "[ . 1 . 2]" 1
515 1 53 PRO HB3 1 53 PRO HD2 3.830 . 3.830 3.847 3.827 3.861 0.031 7 0 "[ . 1 . 2]" 1
516 1 53 PRO HB3 1 54 LYS H 5.650 . 5.650 3.814 3.640 4.234 . 0 0 "[ . 1 . 2]" 1
517 1 53 PRO HG2 1 55 PRO HD2 5.360 . 5.360 4.356 3.554 5.512 0.152 14 0 "[ . 1 . 2]" 1
518 1 54 LYS H 1 54 LYS HG2 . . 5.280 3.668 2.336 4.640 . 0 0 "[ . 1 . 2]" 1
519 1 54 LYS H 1 55 PRO HA 4.530 . 4.530 4.539 4.335 5.002 0.472 4 0 "[ . 1 . 2]" 1
520 1 54 LYS H 1 55 PRO HD3 5.300 . 5.300 3.219 2.546 3.646 . 0 0 "[ . 1 . 2]" 1
521 1 54 LYS HA 1 54 LYS HE2 4.190 . 4.190 4.185 3.682 4.617 0.427 8 0 "[ . 1 . 2]" 1
522 1 54 LYS HA 1 55 PRO HD2 3.400 . 3.400 2.228 2.091 2.403 . 0 0 "[ . 1 . 2]" 1
523 1 54 LYS HA 1 55 PRO HD3 3.450 . 3.450 3.151 2.951 3.484 0.034 1 0 "[ . 1 . 2]" 1
524 1 54 LYS HA 1 56 THR H 4.340 . 4.340 3.301 3.081 3.415 . 0 0 "[ . 1 . 2]" 1
525 1 54 LYS HA 1 56 THR HB 4.670 . 4.670 4.638 4.354 4.796 0.126 13 0 "[ . 1 . 2]" 1
526 1 54 LYS HB2 1 54 LYS HG2 2.980 . 2.980 2.893 2.543 3.038 0.058 12 0 "[ . 1 . 2]" 1
527 1 54 LYS HB2 1 56 THR MG 7.050 . 7.050 5.667 2.046 6.991 . 0 0 "[ . 1 . 2]" 1
528 1 54 LYS HB3 1 54 LYS HE2 3.560 . 3.560 2.427 2.028 3.871 0.311 15 0 "[ . 1 . 2]" 1
529 1 54 LYS HB3 1 56 THR H 5.190 . 5.190 4.570 3.920 5.227 0.037 12 0 "[ . 1 . 2]" 1
530 1 54 LYS HE2 1 56 THR H 5.860 . 5.860 5.575 4.995 6.073 0.213 16 0 "[ . 1 . 2]" 1
531 1 55 PRO HA 1 56 THR H 3.970 . 3.970 3.497 3.463 3.521 . 0 0 "[ . 1 . 2]" 1
532 1 55 PRO HA 1 56 THR HA 5.700 . 5.700 4.962 4.885 5.356 . 0 0 "[ . 1 . 2]" 1
533 1 55 PRO HB2 1 55 PRO HD3 3.830 . 3.830 3.871 3.813 3.897 0.067 13 0 "[ . 1 . 2]" 1
534 1 55 PRO HB2 1 55 PRO HG3 2.570 . 2.570 2.627 2.622 2.631 0.061 8 0 "[ . 1 . 2]" 1
535 1 55 PRO HB3 1 55 PRO HD2 . . 4.210 3.835 3.825 3.844 . 0 0 "[ . 1 . 2]" 1
536 1 55 PRO HB3 1 55 PRO HD3 3.530 . 3.530 2.856 2.763 2.900 . 0 0 "[ . 1 . 2]" 1
537 1 55 PRO HB3 1 56 THR H 4.730 . 4.730 4.262 4.160 4.398 . 0 0 "[ . 1 . 2]" 1
538 1 55 PRO HD3 1 56 THR H 5.480 . 5.480 3.922 3.831 4.018 . 0 0 "[ . 1 . 2]" 1
539 1 55 PRO HG3 1 56 THR H 5.270 . 5.270 4.059 3.904 4.287 . 0 0 "[ . 1 . 2]" 1
540 1 55 PRO HG3 1 56 THR HA 5.610 . 5.610 5.697 5.653 5.742 0.132 11 0 "[ . 1 . 2]" 1
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