NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387086 |
1m3v   |
5309 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1m3v
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 521
_Distance_constraint_stats_list.Viol_count 654
_Distance_constraint_stats_list.Viol_total 1954.174
_Distance_constraint_stats_list.Viol_max 1.754
_Distance_constraint_stats_list.Viol_rms 0.0644
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.1494
_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 4 SER 1.209 0.213 13 0 "[ . 1 . 2]"
1 5 TRP 10.534 0.908 2 9 "[*+ . -1* *** **]"
1 6 LYS 6.346 0.586 15 4 "[ . -1 * + *]"
1 7 ARG 14.668 0.883 20 9 "[ * *** 1* * * * +]"
1 8 CYS 8.788 0.764 5 6 "[ * *+- 1* * . 2]"
1 9 ALA 0.067 0.028 4 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 1.625 0.655 8 1 "[ . + 1 . 2]"
1 12 GLY 1.660 0.655 8 1 "[ . + 1 . 2]"
1 13 GLY 4.565 0.426 7 0 "[ . 1 . 2]"
1 14 LYS 11.265 0.908 2 7 "[*+ . 1* ** *-]"
1 15 ILE 3.474 0.260 4 0 "[ . 1 . 2]"
1 16 ALA 0.006 0.006 14 0 "[ . 1 . 2]"
1 17 ASP 0.993 0.340 4 0 "[ . 1 . 2]"
1 18 ARG 6.780 1.524 5 5 "[** + 1* - . 2]"
1 19 PHE 2.519 0.340 4 0 "[ . 1 . 2]"
1 20 LEU 1.752 0.417 8 0 "[ . 1 . 2]"
1 21 LEU 1.215 0.165 3 0 "[ . 1 . 2]"
1 22 TYR 2.176 0.322 4 0 "[ . 1 . 2]"
1 23 ALA 0.256 0.105 20 0 "[ . 1 . 2]"
1 24 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASP 0.297 0.041 18 0 "[ . 1 . 2]"
1 26 SER 3.708 0.883 20 2 "[ . 1 . - +]"
1 27 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 TRP 3.672 0.363 20 0 "[ . 1 . 2]"
1 29 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 SER 1.184 0.402 15 0 "[ . 1 . 2]"
1 31 ARG 2.300 0.402 15 0 "[ . 1 . 2]"
1 32 CYS 0.217 0.169 8 0 "[ . 1 . 2]"
1 33 LEU 0.193 0.169 8 0 "[ . 1 . 2]"
1 34 LYS 8.508 0.883 20 3 "[ . 1 -. * +]"
1 35 CYS 4.877 0.393 14 0 "[ . 1 . 2]"
1 36 SER 0.884 0.747 1 1 "[+ . 1 . 2]"
1 37 SER 5.261 0.884 14 3 "[ . 1 +. - *]"
1 38 CYS 0.840 0.116 7 0 "[ . 1 . 2]"
1 39 GLN 4.903 0.747 1 2 "[+ . 1 -. 2]"
1 40 ALA 5.003 0.335 20 0 "[ . 1 . 2]"
1 41 GLN 5.865 0.791 16 1 "[ . 1 .+ 2]"
1 42 LEU 2.265 0.791 16 1 "[ . 1 .+ 2]"
1 43 GLY 0.014 0.014 15 0 "[ . 1 . 2]"
1 44 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ILE 5.746 1.524 5 4 "[-* + 1* . 2]"
1 46 GLY 0.495 0.089 18 0 "[ . 1 . 2]"
1 47 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 SER 1.901 0.288 20 0 "[ . 1 . 2]"
1 49 SER 13.268 1.217 1 12 "[+* *** *** **-. *]"
1 50 TYR 0.121 0.091 4 0 "[ . 1 . 2]"
1 51 THR 2.203 1.754 20 1 "[ . 1 . +]"
1 52 LYS 2.531 0.576 17 2 "[ . 1 -. + 2]"
1 53 SER 2.827 0.291 6 0 "[ . 1 . 2]"
1 54 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 MET 0.015 0.015 5 0 "[ . 1 . 2]"
1 56 ILE 2.835 0.291 6 0 "[ . 1 . 2]"
1 57 LEU 1.319 0.183 17 0 "[ . 1 . 2]"
1 58 CYS 0.693 0.183 17 0 "[ . 1 . 2]"
1 59 ARG 1.855 0.564 9 1 "[ . +1 . 2]"
1 60 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 ASP 1.908 0.884 14 1 "[ . 1 +. 2]"
1 62 TYR 0.702 0.131 17 0 "[ . 1 . 2]"
1 63 ILE 0.541 0.108 13 0 "[ . 1 . 2]"
1 64 ARG 0.299 0.189 9 0 "[ . 1 . 2]"
1 65 LEU 0.015 0.015 5 0 "[ . 1 . 2]"
1 66 PHE 2.492 0.576 17 2 "[ . 1 -. + 2]"
1 67 GLY 0.541 0.108 13 0 "[ . 1 . 2]"
1 68 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 GLY 0.361 0.124 14 0 "[ . 1 . 2]"
1 80 SER 2.028 0.564 9 1 "[ . +1 . 2]"
1 82 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 ASP 5.651 1.524 5 4 "[-* + 1* . 2]"
1 84 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 VAL 0.381 0.288 15 0 "[ . 1 . 2]"
1 87 VAL 0.381 0.288 15 0 "[ . 1 . 2]"
1 88 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 GLU 0.079 0.073 5 0 "[ . 1 . 2]"
1 90 PRO 0.079 0.073 5 0 "[ . 1 . 2]"
1 91 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 96 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 PHE 0.412 0.320 4 0 "[ . 1 . 2]"
1 98 GLY 0.412 0.320 4 0 "[ . 1 . 2]"
1 99 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 100 GLU 0.190 0.144 19 0 "[ . 1 . 2]"
1 101 ASP 2.347 1.754 20 1 "[ . 1 . +]"
1 102 GLU 1.077 0.288 20 0 "[ . 1 . 2]"
1 103 ARG 0.877 0.256 16 0 "[ . 1 . 2]"
1 104 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 105 ILE 14.310 1.217 1 12 "[+* *** *** **-. *]"
1 106 THR 2.102 0.322 4 0 "[ . 1 . 2]"
1 107 ARG 3.166 0.840 16 1 "[ . 1 .+ 2]"
1 108 LEU 0.880 0.167 6 0 "[ . 1 . 2]"
1 109 GLU 1.458 0.247 18 0 "[ . 1 . 2]"
1 110 ASN 1.618 0.748 13 1 "[ . 1 + . 2]"
1 111 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 112 GLN 2.184 0.840 16 1 "[ . 1 .+ 2]"
1 113 PHE 0.156 0.081 1 0 "[ . 1 . 2]"
1 114 ASP 0.370 0.081 1 0 "[ . 1 . 2]"
1 115 ALA 0.233 0.056 15 0 "[ . 1 . 2]"
1 116 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 117 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 118 GLY 5.270 1.524 5 4 "[-* + 1* . 2]"
1 119 ILE 0.145 0.089 8 0 "[ . 1 . 2]"
1 120 ASP 0.145 0.089 8 0 "[ . 1 . 2]"
1 121 ASP 0.989 0.401 13 0 "[ . 1 . 2]"
1 122 GLU 0.989 0.401 13 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 4 SER HA 1 5 TRP H 2.500 . 3.300 2.611 2.132 3.456 0.156 9 0 "[ . 1 . 2]" 1
2 1 4 SER HA 1 5 TRP HD1 3.600 . 5.200 4.855 3.895 5.413 0.213 13 0 "[ . 1 . 2]" 1
3 1 4 SER QB 1 5 TRP H 6.000 . 6.000 3.081 1.556 3.911 . 0 0 "[ . 1 . 2]" 1
4 1 4 SER QB 1 5 TRP HD1 4.000 . 6.000 5.381 3.194 6.172 0.172 7 0 "[ . 1 . 2]" 1
5 1 5 TRP H 1 5 TRP HD1 6.000 . 6.000 3.392 1.853 4.691 . 0 0 "[ . 1 . 2]" 1
6 1 5 TRP H 1 5 TRP HE3 6.000 . 6.000 5.394 4.654 5.676 . 0 0 "[ . 1 . 2]" 1
7 1 5 TRP HA 1 6 LYS H 2.700 . 3.600 2.545 2.099 3.542 . 0 0 "[ . 1 . 2]" 1
8 1 5 TRP HA 1 6 LYS QB 3.800 . 5.600 4.258 3.941 4.882 . 0 0 "[ . 1 . 2]" 1
9 1 5 TRP HB2 1 6 LYS H 2.900 . 4.000 3.473 1.700 4.541 0.541 13 2 "[ . -1 + . 2]" 1
10 1 5 TRP HB3 1 6 LYS H 3.300 . 4.600 3.462 2.224 4.345 . 0 0 "[ . 1 . 2]" 1
11 1 5 TRP HB3 1 14 LYS QG 4.600 . 6.000 4.472 2.424 6.657 0.657 11 1 "[ . 1+ . 2]" 1
12 1 5 TRP HD1 1 6 LYS H 4.100 . 6.000 4.573 3.092 5.736 . 0 0 "[ . 1 . 2]" 1
13 1 5 TRP HD1 1 6 LYS QB 3.900 . 5.800 5.508 3.205 6.386 0.586 15 2 "[ . 1 + -]" 1
14 1 5 TRP HE3 1 6 LYS H 3.700 . 5.400 4.361 2.923 5.479 0.079 4 0 "[ . 1 . 2]" 1
15 1 5 TRP HE3 1 14 LYS HA 6.000 . 6.000 3.679 2.203 5.148 . 0 0 "[ . 1 . 2]" 1
16 1 5 TRP HE3 1 14 LYS HB2 3.200 . 4.500 4.122 2.510 5.408 0.908 2 4 "[*+ . 1 *. -2]" 1
17 1 5 TRP HE3 1 14 LYS HB3 3.700 . 5.400 3.633 1.812 5.408 0.188 15 0 "[ . 1 . 2]" 1
18 1 5 TRP HE3 1 14 LYS QG 3.500 . 5.000 2.552 1.975 3.343 0.025 17 0 "[ . 1 . 2]" 1
19 1 5 TRP HZ3 1 14 LYS HA 3.200 . 4.500 3.634 1.979 4.636 0.136 15 0 "[ . 1 . 2]" 1
20 1 5 TRP HZ3 1 14 LYS HB2 3.200 . 4.500 3.324 2.251 4.528 0.028 3 0 "[ . 1 . 2]" 1
21 1 5 TRP HZ3 1 14 LYS HB3 2.900 . 4.000 3.033 1.919 4.021 0.021 9 0 "[ . 1 . 2]" 1
22 1 5 TRP HZ3 1 14 LYS QG 6.000 . 6.000 2.941 1.501 4.367 . 0 0 "[ . 1 . 2]" 1
23 1 6 LYS H 1 6 LYS HD2 6.000 . 6.000 4.074 2.401 5.312 . 0 0 "[ . 1 . 2]" 1
24 1 6 LYS H 1 6 LYS HD3 6.000 . 6.000 3.487 1.836 5.830 . 0 0 "[ . 1 . 2]" 1
25 1 6 LYS H 1 7 ARG H 4.200 . 6.000 3.895 2.046 4.655 . 0 0 "[ . 1 . 2]" 1
26 1 6 LYS HA 1 7 ARG H 2.400 . 3.100 2.620 2.083 3.461 0.361 17 0 "[ . 1 . 2]" 1
27 1 6 LYS HD2 1 27 TYR HB2 3.900 . 5.800 4.964 4.241 5.444 . 0 0 "[ . 1 . 2]" 1
28 1 6 LYS HD2 1 7 ARG H 6.000 . 6.000 5.450 3.434 6.073 0.073 9 0 "[ . 1 . 2]" 1
29 1 6 LYS HD3 1 7 ARG H 6.000 . 6.000 5.344 4.105 6.076 0.076 18 0 "[ . 1 . 2]" 1
30 1 6 LYS QG 1 7 ARG H 3.700 . 5.400 3.664 2.300 4.707 . 0 0 "[ . 1 . 2]" 1
31 1 7 ARG H 1 7 ARG QD 6.000 . 6.000 4.404 1.704 5.448 . 0 0 "[ . 1 . 2]" 1
32 1 7 ARG H 1 14 LYS QG 4.100 . 6.000 5.260 3.124 6.049 0.049 9 0 "[ . 1 . 2]" 1
33 1 7 ARG HA 1 8 CYS H 2.500 . 3.300 2.250 2.075 2.662 . 0 0 "[ . 1 . 2]" 1
34 1 7 ARG HA 1 14 LYS HA 3.300 . 4.700 2.616 1.887 4.282 0.013 16 0 "[ . 1 . 2]" 1
35 1 7 ARG HB2 1 8 CYS H 6.000 . 6.000 3.332 2.207 4.566 . 0 0 "[ . 1 . 2]" 1
36 1 7 ARG HB3 1 8 CYS H 6.000 . 6.000 4.029 3.119 4.581 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG QD 1 8 CYS HB2 4.500 . 6.000 5.985 4.952 6.764 0.764 5 6 "[ * *+- 1* * . 2]" 1
38 1 7 ARG QD 1 26 SER HA 5.400 . 6.000 5.931 4.361 6.883 0.883 20 2 "[ . 1 . - +]" 1
39 1 7 ARG HE 1 8 CYS HB2 3.800 . 5.600 5.288 4.498 6.012 0.412 11 0 "[ . 1 . 2]" 1
40 1 7 ARG HE 1 8 CYS HB3 3.500 . 6.000 4.291 3.407 5.189 . 0 0 "[ . 1 . 2]" 1
41 1 7 ARG HE 1 13 GLY H 5.100 . 6.000 4.121 2.719 6.023 0.023 9 0 "[ . 1 . 2]" 1
42 1 7 ARG HE 1 13 GLY HA2 6.000 . 6.000 4.196 2.026 5.630 . 0 0 "[ . 1 . 2]" 1
43 1 7 ARG HE 1 13 GLY HA3 3.000 . 6.000 5.152 3.545 6.048 0.048 15 0 "[ . 1 . 2]" 1
44 1 7 ARG HE 1 15 ILE HG12 4.500 . 6.000 6.056 5.989 6.096 0.096 1 0 "[ . 1 . 2]" 1
45 1 7 ARG QG 1 8 CYS HA 6.000 . 6.000 4.519 3.713 5.890 . 0 0 "[ . 1 . 2]" 1
46 1 7 ARG QG 1 8 CYS HB3 4.200 . 6.000 5.151 3.394 6.194 0.194 15 0 "[ . 1 . 2]" 1
47 1 8 CYS H 1 28 TRP H 5.000 . 6.000 6.117 6.009 6.260 0.260 4 0 "[ . 1 . 2]" 1
48 1 8 CYS HA 1 9 ALA H 2.400 . 3.100 2.162 2.100 2.281 . 0 0 "[ . 1 . 2]" 1
49 1 8 CYS HA 1 28 TRP HA 3.000 . 4.100 2.567 2.144 3.502 . 0 0 "[ . 1 . 2]" 1
50 1 8 CYS HA 1 29 HIS H 4.100 . 6.000 4.524 4.124 4.887 . 0 0 "[ . 1 . 2]" 1
51 1 8 CYS HB2 1 9 ALA H 3.500 . 5.000 4.097 3.654 4.350 . 0 0 "[ . 1 . 2]" 1
52 1 8 CYS HB2 1 10 GLY H 3.500 . 5.000 4.100 3.893 4.249 . 0 0 "[ . 1 . 2]" 1
53 1 8 CYS HB2 1 29 HIS H 4.000 . 6.000 4.155 3.270 4.776 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS HB3 1 9 ALA H 6.000 . 6.000 4.037 3.580 4.366 . 0 0 "[ . 1 . 2]" 1
55 1 8 CYS HB3 1 11 CYS H 4.100 . 6.000 3.252 2.746 4.406 . 0 0 "[ . 1 . 2]" 1
56 1 8 CYS HB3 1 12 GLY H 4.600 . 6.000 3.322 2.109 4.339 . 0 0 "[ . 1 . 2]" 1
57 1 8 CYS HB3 1 13 GLY H 3.400 . 4.800 3.015 1.830 4.687 0.170 8 0 "[ . 1 . 2]" 1
58 1 9 ALA H 1 10 GLY H 2.900 . 4.000 2.239 1.934 2.555 . 0 0 "[ . 1 . 2]" 1
59 1 9 ALA H 1 26 SER HB2 3.300 . 4.700 4.309 3.315 4.728 0.028 4 0 "[ . 1 . 2]" 1
60 1 9 ALA H 1 26 SER HB3 4.100 . 6.000 4.772 3.679 5.556 . 0 0 "[ . 1 . 2]" 1
61 1 9 ALA H 1 28 TRP HA 3.000 . 4.100 2.700 2.431 3.445 . 0 0 "[ . 1 . 2]" 1
62 1 9 ALA H 1 29 HIS H 3.800 . 5.600 4.721 4.300 5.338 . 0 0 "[ . 1 . 2]" 1
63 1 9 ALA HA 1 10 GLY H 6.000 . 6.000 3.224 3.121 3.309 . 0 0 "[ . 1 . 2]" 1
64 1 10 GLY H 1 11 CYS H 2.600 . 3.400 2.435 2.177 2.709 . 0 0 "[ . 1 . 2]" 1
65 1 10 GLY H 1 28 TRP HE3 6.000 . 6.000 3.526 2.862 4.078 . 0 0 "[ . 1 . 2]" 1
66 1 10 GLY H 1 28 TRP HZ3 4.700 . 6.000 4.430 3.910 4.906 . 0 0 "[ . 1 . 2]" 1
67 1 10 GLY HA2 1 11 CYS H 6.000 . 6.000 3.556 3.521 3.574 . 0 0 "[ . 1 . 2]" 1
68 1 10 GLY HA2 1 28 TRP HE3 6.000 . 6.000 3.137 2.527 3.872 . 0 0 "[ . 1 . 2]" 1
69 1 10 GLY HA2 1 28 TRP HH2 4.000 . 6.000 4.193 3.559 4.657 . 0 0 "[ . 1 . 2]" 1
70 1 10 GLY HA2 1 28 TRP HZ3 2.600 . 3.500 2.443 2.161 2.834 . 0 0 "[ . 1 . 2]" 1
71 1 10 GLY HA3 1 11 CYS H 3.400 . 4.900 2.727 2.461 2.961 . 0 0 "[ . 1 . 2]" 1
72 1 10 GLY HA3 1 28 TRP HE3 3.700 . 5.400 2.592 2.233 3.007 . 0 0 "[ . 1 . 2]" 1
73 1 10 GLY HA3 1 28 TRP HZ3 2.800 . 3.800 3.294 2.777 3.661 . 0 0 "[ . 1 . 2]" 1
74 1 10 GLY HA3 1 32 CYS HB2 3.300 . 6.000 3.110 2.310 3.597 . 0 0 "[ . 1 . 2]" 1
75 1 11 CYS H 1 12 GLY HA2 6.000 . 6.000 4.523 4.228 5.300 . 0 0 "[ . 1 . 2]" 1
76 1 11 CYS H 1 12 GLY HA3 3.800 . 5.600 5.030 4.684 5.525 . 0 0 "[ . 1 . 2]" 1
77 1 11 CYS HA 1 12 GLY H 3.200 . 4.500 3.444 3.274 3.552 . 0 0 "[ . 1 . 2]" 1
78 1 11 CYS HB3 1 12 GLY H 2.900 . 3.900 3.646 3.204 4.555 0.655 8 1 "[ . + 1 . 2]" 1
79 1 12 GLY H 1 13 GLY H 2.600 . 3.500 2.690 1.909 3.530 0.030 16 0 "[ . 1 . 2]" 1
80 1 12 GLY HA2 1 13 GLY H 3.800 . 5.600 2.874 2.159 3.591 . 0 0 "[ . 1 . 2]" 1
81 1 12 GLY HA3 1 13 GLY H 6.000 . 6.000 3.236 2.135 3.587 . 0 0 "[ . 1 . 2]" 1
82 1 13 GLY H 1 14 LYS H 2.800 . 3.800 3.838 2.079 4.226 0.426 7 0 "[ . 1 . 2]" 1
83 1 13 GLY HA2 1 14 LYS H 6.000 . 6.000 2.801 2.084 3.545 . 0 0 "[ . 1 . 2]" 1
84 1 13 GLY HA3 1 14 LYS H 6.000 . 6.000 2.466 2.112 3.229 . 0 0 "[ . 1 . 2]" 1
85 1 14 LYS HA 1 15 ILE H 6.000 . 6.000 2.216 2.126 2.408 . 0 0 "[ . 1 . 2]" 1
86 1 15 ILE HG12 1 16 ALA H 3.800 . 5.600 3.637 3.158 4.184 . 0 0 "[ . 1 . 2]" 1
87 1 16 ALA H 1 17 ASP H 4.000 . 6.000 2.518 2.073 3.621 . 0 0 "[ . 1 . 2]" 1
88 1 16 ALA HA 1 17 ASP H 6.000 . 6.000 3.056 2.331 3.391 . 0 0 "[ . 1 . 2]" 1
89 1 16 ALA HA 1 18 ARG HA 4.000 . 6.000 5.683 5.114 6.006 0.006 14 0 "[ . 1 . 2]" 1
90 1 17 ASP HA 1 18 ARG H 6.000 . 6.000 2.360 2.188 3.328 . 0 0 "[ . 1 . 2]" 1
91 1 17 ASP HA 1 19 PHE H 4.300 . 6.000 3.884 2.994 4.279 . 0 0 "[ . 1 . 2]" 1
92 1 17 ASP HA 1 19 PHE HB2 3.100 . 6.000 5.944 5.597 6.120 0.120 15 0 "[ . 1 . 2]" 1
93 1 17 ASP HB2 1 18 ARG H 4.300 . 6.000 4.022 3.516 4.284 . 0 0 "[ . 1 . 2]" 1
94 1 17 ASP HB2 1 19 PHE H 3.400 . 4.800 3.932 3.138 4.643 . 0 0 "[ . 1 . 2]" 1
95 1 17 ASP HB3 1 18 ARG H 3.900 . 5.800 2.864 2.307 4.467 . 0 0 "[ . 1 . 2]" 1
96 1 17 ASP HB3 1 19 PHE H 3.200 . 4.500 2.476 1.983 4.840 0.340 4 0 "[ . 1 . 2]" 1
97 1 18 ARG H 1 19 PHE H 3.400 . 4.800 2.385 2.105 2.638 . 0 0 "[ . 1 . 2]" 1
98 1 18 ARG HA 1 19 PHE H 3.400 . 4.900 3.382 3.102 3.545 . 0 0 "[ . 1 . 2]" 1
99 1 18 ARG HA 1 110 ASN H 4.300 . 6.000 4.569 2.958 6.273 0.273 13 0 "[ . 1 . 2]" 1
100 1 18 ARG QB 1 19 PHE H 3.300 . 4.700 3.100 2.491 3.906 . 0 0 "[ . 1 . 2]" 1
101 1 18 ARG QB 1 118 GLY H 4.600 . 6.000 5.233 2.729 7.524 1.524 5 4 "[-* + 1* . 2]" 1
102 1 18 ARG QD 1 19 PHE H 6.000 . 6.000 4.937 3.764 5.915 . 0 0 "[ . 1 . 2]" 1
103 1 18 ARG QD 1 19 PHE HZ 3.700 . 5.400 4.964 3.466 5.458 0.058 12 0 "[ . 1 . 2]" 1
104 1 18 ARG QG 1 19 PHE H 6.000 . 6.000 3.635 2.377 4.327 . 0 0 "[ . 1 . 2]" 1
105 1 18 ARG QG 1 19 PHE HA 3.600 . 5.300 4.144 3.670 4.562 . 0 0 "[ . 1 . 2]" 1
106 1 18 ARG QG 1 19 PHE HB2 4.000 . 6.000 4.807 2.438 5.731 . 0 0 "[ . 1 . 2]" 1
107 1 18 ARG QG 1 110 ASN H 4.200 . 6.000 3.568 2.868 5.737 . 0 0 "[ . 1 . 2]" 1
108 1 18 ARG QG 1 110 ASN HB2 3.200 . 4.500 3.270 1.981 5.248 0.748 13 1 "[ . 1 + . 2]" 1
109 1 18 ARG QG 1 110 ASN HD21 4.000 . 6.000 4.297 2.798 5.594 . 0 0 "[ . 1 . 2]" 1
110 1 19 PHE H 1 20 LEU H 3.900 . 5.800 4.046 2.921 4.440 . 0 0 "[ . 1 . 2]" 1
111 1 19 PHE H 1 109 GLU HA 6.000 . 6.000 5.388 4.325 6.247 0.247 18 0 "[ . 1 . 2]" 1
112 1 19 PHE HA 1 20 LEU H 2.300 . 2.900 2.251 2.133 2.966 0.066 9 0 "[ . 1 . 2]" 1
113 1 19 PHE HA 1 109 GLU HA 3.200 . 4.500 3.127 2.001 4.552 0.052 9 0 "[ . 1 . 2]" 1
114 1 19 PHE HA 1 110 ASN H 2.700 . 6.000 4.007 3.094 5.430 . 0 0 "[ . 1 . 2]" 1
115 1 19 PHE HB2 1 20 LEU H 2.800 . 6.000 4.343 3.051 4.602 . 0 0 "[ . 1 . 2]" 1
116 1 19 PHE HB3 1 20 LEU H 3.000 . 4.100 3.697 1.683 4.218 0.217 9 0 "[ . 1 . 2]" 1
117 1 19 PHE HZ 1 109 GLU QB 4.900 . 6.000 5.014 3.070 6.169 0.169 13 0 "[ . 1 . 2]" 1
118 1 20 LEU H 1 107 ARG HA 6.000 . 6.000 5.722 5.205 6.417 0.417 8 0 "[ . 1 . 2]" 1
119 1 20 LEU H 1 109 GLU HA 3.200 . 4.500 3.422 2.172 4.586 0.086 13 0 "[ . 1 . 2]" 1
120 1 20 LEU H 1 110 ASN H 3.700 . 6.000 4.912 3.568 6.178 0.178 8 0 "[ . 1 . 2]" 1
121 1 20 LEU HA 1 21 LEU H 2.600 . 3.500 2.445 2.232 2.678 . 0 0 "[ . 1 . 2]" 1
122 1 20 LEU HB2 1 21 LEU H 2.800 . 3.800 2.554 1.889 3.177 . 0 0 "[ . 1 . 2]" 1
123 1 20 LEU HB3 1 21 LEU H 3.000 . 4.100 3.646 2.579 4.134 0.034 1 0 "[ . 1 . 2]" 1
124 1 20 LEU HG 1 21 LEU H 6.000 . 6.000 3.930 2.558 4.926 . 0 0 "[ . 1 . 2]" 1
125 1 21 LEU H 1 28 TRP H 3.800 . 5.600 3.002 2.637 4.178 . 0 0 "[ . 1 . 2]" 1
126 1 21 LEU H 1 28 TRP HB3 6.000 . 6.000 4.850 4.468 5.599 . 0 0 "[ . 1 . 2]" 1
127 1 21 LEU H 1 108 LEU H 3.800 . 6.000 5.728 4.852 6.111 0.111 13 0 "[ . 1 . 2]" 1
128 1 21 LEU HA 1 22 TYR H 6.000 . 6.000 2.284 2.187 2.370 . 0 0 "[ . 1 . 2]" 1
129 1 21 LEU HA 1 28 TRP HB2 4.300 . 6.000 3.551 2.666 3.707 . 0 0 "[ . 1 . 2]" 1
130 1 21 LEU HA 1 28 TRP HB3 4.200 . 6.000 4.908 4.172 5.120 . 0 0 "[ . 1 . 2]" 1
131 1 21 LEU HA 1 106 THR H 3.200 . 4.500 4.367 3.942 4.615 0.115 3 0 "[ . 1 . 2]" 1
132 1 21 LEU HA 1 107 ARG HA 3.000 . 4.100 2.788 2.111 3.976 . 0 0 "[ . 1 . 2]" 1
133 1 21 LEU HA 1 108 LEU H 6.000 . 6.000 3.579 2.654 4.229 . 0 0 "[ . 1 . 2]" 1
134 1 21 LEU HB2 1 22 TYR H 3.100 . 4.300 4.180 4.033 4.282 . 0 0 "[ . 1 . 2]" 1
135 1 21 LEU HB2 1 28 TRP H 6.000 . 6.000 4.554 3.872 5.897 . 0 0 "[ . 1 . 2]" 1
136 1 21 LEU HB3 1 22 TYR H 3.500 . 5.000 3.389 3.075 3.625 . 0 0 "[ . 1 . 2]" 1
137 1 21 LEU HB3 1 28 TRP H 6.000 . 6.000 3.602 3.022 4.792 . 0 0 "[ . 1 . 2]" 1
138 1 21 LEU HB3 1 28 TRP HB2 3.700 . 5.400 2.281 1.835 3.450 0.165 3 0 "[ . 1 . 2]" 1
139 1 21 LEU HB3 1 28 TRP HB3 3.400 . 4.800 3.809 3.335 4.683 . 0 0 "[ . 1 . 2]" 1
140 1 21 LEU HB3 1 28 TRP HD1 4.400 . 6.000 3.854 3.175 5.316 . 0 0 "[ . 1 . 2]" 1
141 1 21 LEU HG 1 22 TYR H 3.000 . 4.100 2.832 2.330 3.292 . 0 0 "[ . 1 . 2]" 1
142 1 21 LEU HG 1 22 TYR HB2 5.200 . 6.000 4.208 2.888 5.348 . 0 0 "[ . 1 . 2]" 1
143 1 21 LEU HG 1 107 ARG H 4.100 . 6.000 4.504 3.586 5.351 . 0 0 "[ . 1 . 2]" 1
144 1 21 LEU HG 1 108 LEU H 3.600 . 5.300 4.537 3.571 5.301 0.001 10 0 "[ . 1 . 2]" 1
145 1 22 TYR H 1 106 THR H 2.900 . 4.000 3.128 2.706 3.369 . 0 0 "[ . 1 . 2]" 1
146 1 22 TYR H 1 106 THR HB 3.900 . 5.800 3.130 2.505 3.820 . 0 0 "[ . 1 . 2]" 1
147 1 22 TYR H 1 107 ARG H 3.700 . 5.400 4.830 4.519 5.075 . 0 0 "[ . 1 . 2]" 1
148 1 22 TYR H 1 107 ARG HA 3.200 . 4.500 3.536 2.966 4.574 0.074 13 0 "[ . 1 . 2]" 1
149 1 22 TYR H 1 108 LEU H 4.700 . 6.000 4.679 3.741 5.604 . 0 0 "[ . 1 . 2]" 1
150 1 22 TYR HA 1 23 ALA H 2.300 . 3.000 2.188 2.156 2.304 . 0 0 "[ . 1 . 2]" 1
151 1 22 TYR HA 1 26 SER H 6.000 . 6.000 4.304 4.040 4.878 . 0 0 "[ . 1 . 2]" 1
152 1 22 TYR HA 1 28 TRP HB2 4.800 . 6.000 3.659 2.673 3.855 . 0 0 "[ . 1 . 2]" 1
153 1 22 TYR HA 1 28 TRP HD1 2.500 . 3.300 2.512 1.742 3.061 . 0 0 "[ . 1 . 2]" 1
154 1 22 TYR HA 1 28 TRP HE1 3.000 . 6.000 4.236 3.592 4.795 . 0 0 "[ . 1 . 2]" 1
155 1 22 TYR HB2 1 23 ALA H 4.100 . 6.000 3.977 2.468 4.444 . 0 0 "[ . 1 . 2]" 1
156 1 22 TYR HB2 1 106 THR H 4.900 . 6.000 3.809 2.569 5.488 . 0 0 "[ . 1 . 2]" 1
157 1 22 TYR HB2 1 106 THR HB 4.900 . 6.000 2.083 1.869 4.468 0.131 13 0 "[ . 1 . 2]" 1
158 1 22 TYR HB3 1 23 ALA H 4.100 . 6.000 3.455 3.231 3.914 . 0 0 "[ . 1 . 2]" 1
159 1 22 TYR HB3 1 28 TRP HD1 4.200 . 6.000 5.081 3.484 5.811 . 0 0 "[ . 1 . 2]" 1
160 1 22 TYR HB3 1 106 THR H 3.800 . 5.600 5.148 4.131 5.922 0.322 4 0 "[ . 1 . 2]" 1
161 1 22 TYR HB3 1 106 THR HB 4.000 . 6.000 3.569 2.717 4.939 . 0 0 "[ . 1 . 2]" 1
162 1 23 ALA H 1 26 SER H 2.900 . 4.000 3.261 2.939 4.067 0.067 3 0 "[ . 1 . 2]" 1
163 1 23 ALA H 1 27 TYR QB 4.500 . 6.000 5.118 4.887 5.492 . 0 0 "[ . 1 . 2]" 1
164 1 23 ALA H 1 28 TRP HD1 2.700 . 3.600 2.356 1.760 2.652 0.040 10 0 "[ . 1 . 2]" 1
165 1 23 ALA H 1 28 TRP HE1 2.700 . 3.600 3.106 2.366 3.705 0.105 20 0 "[ . 1 . 2]" 1
166 1 23 ALA HA 1 24 MET H 2.400 . 3.100 2.162 2.114 2.377 . 0 0 "[ . 1 . 2]" 1
167 1 23 ALA HA 1 24 MET HA 5.300 . 6.000 4.369 4.331 4.520 . 0 0 "[ . 1 . 2]" 1
168 1 24 MET H 1 25 ASP H 3.000 . 4.100 2.653 2.506 2.853 . 0 0 "[ . 1 . 2]" 1
169 1 24 MET HA 1 25 ASP H 2.600 . 3.500 2.815 2.513 2.996 . 0 0 "[ . 1 . 2]" 1
170 1 24 MET HB2 1 25 ASP H 3.700 . 5.400 4.273 4.116 4.522 . 0 0 "[ . 1 . 2]" 1
171 1 24 MET HB2 1 28 TRP HE1 3.200 . 4.500 3.379 2.515 4.453 . 0 0 "[ . 1 . 2]" 1
172 1 24 MET HB3 1 25 ASP H 6.000 . 6.000 4.311 4.233 4.388 . 0 0 "[ . 1 . 2]" 1
173 1 25 ASP H 1 25 ASP HB3 3.000 . 4.100 4.113 4.088 4.141 0.041 18 0 "[ . 1 . 2]" 1
174 1 25 ASP H 1 26 SER H 2.900 . 3.900 2.692 2.454 3.312 . 0 0 "[ . 1 . 2]" 1
175 1 25 ASP HA 1 26 SER H 3.300 . 4.700 3.127 2.884 3.534 . 0 0 "[ . 1 . 2]" 1
176 1 25 ASP HB2 1 26 SER H 6.000 . 6.000 3.912 3.076 4.203 . 0 0 "[ . 1 . 2]" 1
177 1 25 ASP HB3 1 26 SER H 6.000 . 6.000 4.032 3.189 4.294 . 0 0 "[ . 1 . 2]" 1
178 1 26 SER H 1 27 TYR H 3.000 . 6.000 4.440 4.343 4.589 . 0 0 "[ . 1 . 2]" 1
179 1 26 SER H 1 28 TRP HE1 4.100 . 6.000 3.753 3.340 4.437 . 0 0 "[ . 1 . 2]" 1
180 1 26 SER HA 1 27 TYR H 6.000 . 6.000 2.390 2.239 2.653 . 0 0 "[ . 1 . 2]" 1
181 1 26 SER HB2 1 27 TYR H 3.400 . 4.800 3.129 2.500 3.564 . 0 0 "[ . 1 . 2]" 1
182 1 26 SER HB3 1 27 TYR H 2.700 . 3.600 2.931 2.435 3.166 . 0 0 "[ . 1 . 2]" 1
183 1 26 SER HB3 1 28 TRP HE1 3.400 . 4.800 4.480 3.696 5.163 0.363 20 0 "[ . 1 . 2]" 1
184 1 27 TYR HA 1 28 TRP H 6.000 . 6.000 2.292 2.191 2.369 . 0 0 "[ . 1 . 2]" 1
185 1 27 TYR HB3 1 28 TRP H 6.000 . 6.000 2.664 2.397 3.002 . 0 0 "[ . 1 . 2]" 1
186 1 28 TRP H 1 28 TRP HD1 6.000 . 6.000 2.972 2.604 3.380 . 0 0 "[ . 1 . 2]" 1
187 1 28 TRP H 1 28 TRP HE3 6.000 . 6.000 5.846 5.695 5.953 . 0 0 "[ . 1 . 2]" 1
188 1 28 TRP HA 1 29 HIS H 2.400 . 3.100 2.444 2.163 2.563 . 0 0 "[ . 1 . 2]" 1
189 1 28 TRP HB2 1 29 HIS H 3.700 . 5.400 3.405 3.102 4.204 . 0 0 "[ . 1 . 2]" 1
190 1 28 TRP HB3 1 29 HIS H 3.200 . 4.500 2.286 1.997 3.186 . 0 0 "[ . 1 . 2]" 1
191 1 28 TRP HE3 1 29 HIS H 3.700 . 5.500 3.643 3.065 4.010 . 0 0 "[ . 1 . 2]" 1
192 1 28 TRP HE3 1 32 CYS HB2 6.000 . 6.000 3.343 1.456 3.864 0.044 8 0 "[ . 1 . 2]" 1
193 1 28 TRP HE3 1 32 CYS HB3 3.300 . 4.600 2.738 2.473 3.155 . 0 0 "[ . 1 . 2]" 1
194 1 28 TRP HE3 1 33 LEU HA 2.800 . 3.800 2.881 2.199 3.525 . 0 0 "[ . 1 . 2]" 1
195 1 28 TRP HE3 1 33 LEU HB2 6.000 . 6.000 3.680 2.801 4.646 . 0 0 "[ . 1 . 2]" 1
196 1 28 TRP HH2 1 34 LYS QE 5.400 . 6.000 5.824 4.564 6.045 0.045 18 0 "[ . 1 . 2]" 1
197 1 28 TRP HZ3 1 32 CYS HB2 3.100 . 6.000 5.329 3.359 6.003 0.003 5 0 "[ . 1 . 2]" 1
198 1 28 TRP HZ3 1 33 LEU HA 3.300 . 4.600 3.583 2.855 4.619 0.019 5 0 "[ . 1 . 2]" 1
199 1 29 HIS H 1 32 CYS HB2 6.000 . 6.000 1.849 1.511 3.258 . 0 0 "[ . 1 . 2]" 1
200 1 29 HIS H 1 32 CYS HB3 3.000 . 4.200 3.023 2.544 3.873 . 0 0 "[ . 1 . 2]" 1
201 1 29 HIS HA 1 29 HIS HE1 6.000 . 6.000 5.458 5.335 5.618 . 0 0 "[ . 1 . 2]" 1
202 1 29 HIS HA 1 30 SER H 2.500 . 3.300 2.555 2.365 3.219 . 0 0 "[ . 1 . 2]" 1
203 1 29 HIS HB2 1 32 CYS H 2.900 . 4.000 2.676 2.291 3.088 . 0 0 "[ . 1 . 2]" 1
204 1 29 HIS HB2 1 32 CYS HB3 3.500 . 5.000 3.350 3.131 4.397 . 0 0 "[ . 1 . 2]" 1
205 1 29 HIS HB2 1 33 LEU H 4.800 . 6.000 4.293 3.788 5.188 . 0 0 "[ . 1 . 2]" 1
206 1 29 HIS HB3 1 30 SER H 3.600 . 6.000 2.281 1.314 2.702 . 0 0 "[ . 1 . 2]" 1
207 1 29 HIS HB3 1 32 CYS H 4.700 . 6.000 2.888 2.086 4.371 . 0 0 "[ . 1 . 2]" 1
208 1 30 SER H 1 31 ARG H 3.600 . 5.200 2.600 2.023 2.965 . 0 0 "[ . 1 . 2]" 1
209 1 30 SER HA 1 31 ARG H 6.000 . 6.000 3.534 3.418 3.573 . 0 0 "[ . 1 . 2]" 1
210 1 30 SER HB2 1 31 ARG H 6.000 . 6.000 2.783 2.267 3.799 . 0 0 "[ . 1 . 2]" 1
211 1 30 SER HB3 1 31 ARG H 2.900 . 4.000 3.989 3.335 4.402 0.402 15 0 "[ . 1 . 2]" 1
212 1 31 ARG H 1 31 ARG HD2 6.000 . 6.000 5.034 3.708 6.068 0.068 14 0 "[ . 1 . 2]" 1
213 1 31 ARG H 1 32 CYS H 3.200 . 4.500 2.395 2.145 2.602 . 0 0 "[ . 1 . 2]" 1
214 1 31 ARG HA 1 32 CYS H 3.700 . 5.400 3.350 3.165 3.512 . 0 0 "[ . 1 . 2]" 1
215 1 31 ARG HB2 1 32 CYS H 3.300 . 4.600 4.066 3.667 4.317 . 0 0 "[ . 1 . 2]" 1
216 1 31 ARG HB3 1 32 CYS H 6.000 . 6.000 3.456 2.946 4.087 . 0 0 "[ . 1 . 2]" 1
217 1 31 ARG QG 1 32 CYS H 3.800 . 5.600 4.415 3.706 4.740 . 0 0 "[ . 1 . 2]" 1
218 1 31 ARG QG 1 39 GLN HB3 6.000 . 6.000 5.989 5.497 6.142 0.142 17 0 "[ . 1 . 2]" 1
219 1 32 CYS H 1 33 LEU H 2.700 . 3.600 2.346 2.041 2.575 . 0 0 "[ . 1 . 2]" 1
220 1 32 CYS H 1 33 LEU HB2 6.000 . 6.000 4.701 4.097 6.169 0.169 8 0 "[ . 1 . 2]" 1
221 1 32 CYS HA 1 33 LEU H 3.300 . 4.600 3.473 3.356 3.551 . 0 0 "[ . 1 . 2]" 1
222 1 32 CYS HB2 1 33 LEU H 6.000 . 6.000 2.977 2.653 3.270 . 0 0 "[ . 1 . 2]" 1
223 1 33 LEU H 1 34 LYS H 3.300 . 4.700 3.604 2.648 4.377 . 0 0 "[ . 1 . 2]" 1
224 1 33 LEU HA 1 34 LYS H 6.000 . 6.000 2.513 2.073 3.531 . 0 0 "[ . 1 . 2]" 1
225 1 33 LEU HB2 1 34 LYS H 6.000 . 6.000 4.364 3.446 4.626 . 0 0 "[ . 1 . 2]" 1
226 1 33 LEU HB3 1 34 LYS H 3.200 . 4.500 4.000 1.895 4.445 0.005 1 0 "[ . 1 . 2]" 1
227 1 34 LYS H 1 34 LYS QD 6.000 . 6.000 2.817 1.606 4.602 . 0 0 "[ . 1 . 2]" 1
228 1 34 LYS HA 1 35 CYS H 2.400 . 3.100 2.381 2.197 2.640 . 0 0 "[ . 1 . 2]" 1
229 1 34 LYS HA 1 35 CYS HB2 3.200 . 4.500 4.437 4.141 4.633 0.133 6 0 "[ . 1 . 2]" 1
230 1 34 LYS HA 1 35 CYS HB3 3.600 . 5.200 5.126 4.875 5.566 0.366 13 0 "[ . 1 . 2]" 1
231 1 34 LYS HA 1 40 ALA HA 3.700 . 5.400 3.294 2.334 4.506 . 0 0 "[ . 1 . 2]" 1
232 1 34 LYS HA 1 42 LEU H 2.700 . 3.600 2.522 1.850 3.719 0.119 16 0 "[ . 1 . 2]" 1
233 1 34 LYS HB2 1 35 CYS H 6.000 . 6.000 2.512 1.790 3.015 . 0 0 "[ . 1 . 2]" 1
234 1 34 LYS HB3 1 35 CYS H 6.000 . 6.000 3.775 3.182 4.148 . 0 0 "[ . 1 . 2]" 1
235 1 34 LYS HB3 1 39 GLN HA 3.200 . 4.500 4.228 2.637 5.148 0.648 14 1 "[ . 1 +. 2]" 1
236 1 34 LYS HB3 1 39 GLN HB3 4.500 . 6.000 5.245 3.382 6.131 0.131 17 0 "[ . 1 . 2]" 1
237 1 34 LYS QD 1 35 CYS H 6.000 . 6.000 4.391 2.789 4.951 . 0 0 "[ . 1 . 2]" 1
238 1 34 LYS QE 1 36 SER QB 5.000 . 6.000 5.144 3.774 6.086 0.086 14 0 "[ . 1 . 2]" 1
239 1 34 LYS QG 1 35 CYS H 6.000 . 6.000 3.282 2.423 4.498 . 0 0 "[ . 1 . 2]" 1
240 1 34 LYS QG 1 39 GLN HG3 4.100 . 6.000 3.957 1.970 6.269 0.269 4 0 "[ . 1 . 2]" 1
241 1 35 CYS H 1 37 SER H 4.400 . 6.000 4.417 3.872 4.790 . 0 0 "[ . 1 . 2]" 1
242 1 35 CYS H 1 39 GLN H 3.200 . 4.500 3.538 2.504 4.505 0.005 17 0 "[ . 1 . 2]" 1
243 1 35 CYS H 1 40 ALA H 3.500 . 5.000 3.074 2.645 4.075 . 0 0 "[ . 1 . 2]" 1
244 1 35 CYS H 1 41 GLN H 6.000 . 6.000 5.256 4.040 6.045 0.045 3 0 "[ . 1 . 2]" 1
245 1 35 CYS HA 1 36 SER H 2.300 . 3.000 2.308 2.174 2.642 . 0 0 "[ . 1 . 2]" 1
246 1 35 CYS HA 1 37 SER H 3.400 . 4.800 3.485 3.185 3.995 . 0 0 "[ . 1 . 2]" 1
247 1 35 CYS HA 1 37 SER HB2 4.900 . 6.000 5.479 4.453 6.393 0.393 14 0 "[ . 1 . 2]" 1
248 1 35 CYS HA 1 42 LEU HB2 3.700 . 5.400 5.091 4.176 5.522 0.122 17 0 "[ . 1 . 2]" 1
249 1 35 CYS HA 1 57 LEU HA 2.800 . 3.800 3.085 2.001 3.980 0.180 17 0 "[ . 1 . 2]" 1
250 1 35 CYS HB2 1 37 SER H 3.500 . 5.100 3.636 3.078 5.078 . 0 0 "[ . 1 . 2]" 1
251 1 35 CYS HB2 1 38 CYS H 3.000 . 4.100 3.649 3.261 4.210 0.110 17 0 "[ . 1 . 2]" 1
252 1 35 CYS HB2 1 39 GLN H 2.900 . 4.000 3.182 1.701 3.868 0.099 4 0 "[ . 1 . 2]" 1
253 1 35 CYS HB2 1 39 GLN HA 3.800 . 5.600 4.049 1.976 5.216 0.024 1 0 "[ . 1 . 2]" 1
254 1 35 CYS HB2 1 40 ALA H 3.300 . 4.600 3.075 1.793 4.680 0.207 17 0 "[ . 1 . 2]" 1
255 1 35 CYS HB3 1 36 SER H 3.600 . 5.200 3.489 1.971 4.003 0.029 1 0 "[ . 1 . 2]" 1
256 1 35 CYS HB3 1 39 GLN H 6.000 . 6.000 1.871 1.427 2.173 0.073 12 0 "[ . 1 . 2]" 1
257 1 35 CYS HB3 1 39 GLN HB3 3.900 . 5.800 5.540 4.892 5.870 0.070 4 0 "[ . 1 . 2]" 1
258 1 35 CYS HB3 1 40 ALA H 3.100 . 4.300 2.793 1.861 4.169 0.039 6 0 "[ . 1 . 2]" 1
259 1 35 CYS HB3 1 42 LEU H 4.000 . 6.000 5.551 3.584 6.027 0.027 5 0 "[ . 1 . 2]" 1
260 1 36 SER H 1 37 SER H 2.800 . 3.800 2.396 2.110 2.918 . 0 0 "[ . 1 . 2]" 1
261 1 36 SER H 1 56 ILE H 4.000 . 6.000 4.593 3.386 6.008 0.008 13 0 "[ . 1 . 2]" 1
262 1 36 SER H 1 57 LEU HA 3.100 . 4.300 2.937 2.390 3.518 . 0 0 "[ . 1 . 2]" 1
263 1 36 SER HA 1 37 SER H 6.000 . 6.000 3.391 3.156 3.589 . 0 0 "[ . 1 . 2]" 1
264 1 36 SER HA 1 39 GLN HE22 4.000 . 6.000 4.188 2.896 6.747 0.747 1 1 "[+ . 1 . 2]" 1
265 1 36 SER QB 1 37 SER H 3.400 . 4.900 3.116 2.375 3.580 . 0 0 "[ . 1 . 2]" 1
266 1 37 SER H 1 38 CYS H 2.500 . 3.300 2.253 1.965 2.720 . 0 0 "[ . 1 . 2]" 1
267 1 37 SER H 1 39 GLN H 3.200 . 4.500 3.289 2.867 3.754 . 0 0 "[ . 1 . 2]" 1
268 1 37 SER HA 1 38 CYS H 6.000 . 6.000 3.562 3.408 3.598 . 0 0 "[ . 1 . 2]" 1
269 1 37 SER HB2 1 38 CYS H 3.000 . 4.100 2.635 1.897 3.953 0.003 15 0 "[ . 1 . 2]" 1
270 1 37 SER HB2 1 39 GLN H 6.000 . 6.000 4.835 4.158 5.471 . 0 0 "[ . 1 . 2]" 1
271 1 37 SER HB2 1 61 ASP HB3 3.600 . 5.200 4.438 3.099 6.084 0.884 14 1 "[ . 1 +. 2]" 1
272 1 37 SER HB3 1 38 CYS H 2.900 . 4.000 3.877 3.252 4.116 0.116 7 0 "[ . 1 . 2]" 1
273 1 38 CYS H 1 39 GLN H 2.400 . 3.100 2.389 2.115 2.702 . 0 0 "[ . 1 . 2]" 1
274 1 38 CYS H 1 39 GLN HA 3.500 . 5.000 4.620 4.300 4.960 . 0 0 "[ . 1 . 2]" 1
275 1 38 CYS H 1 40 ALA H 3.600 . 5.200 4.169 3.421 4.891 . 0 0 "[ . 1 . 2]" 1
276 1 38 CYS HA 1 39 GLN H 3.600 . 5.300 3.450 3.247 3.546 . 0 0 "[ . 1 . 2]" 1
277 1 38 CYS HB2 1 39 GLN H 6.000 . 6.000 3.146 2.400 4.380 . 0 0 "[ . 1 . 2]" 1
278 1 38 CYS HB2 1 40 ALA H 3.000 . 4.100 2.778 2.132 4.146 0.046 20 0 "[ . 1 . 2]" 1
279 1 39 GLN H 1 40 ALA H 2.900 . 3.900 2.650 2.339 3.229 . 0 0 "[ . 1 . 2]" 1
280 1 39 GLN HA 1 40 ALA H 3.300 . 4.600 2.945 2.717 3.526 . 0 0 "[ . 1 . 2]" 1
281 1 39 GLN HB2 1 40 ALA H 4.000 . 6.000 4.077 3.031 4.401 . 0 0 "[ . 1 . 2]" 1
282 1 39 GLN HB3 1 40 ALA H 6.000 . 6.000 4.307 3.363 4.506 . 0 0 "[ . 1 . 2]" 1
283 1 40 ALA H 1 41 GLN H 3.000 . 4.100 4.226 2.192 4.435 0.335 20 0 "[ . 1 . 2]" 1
284 1 40 ALA HA 1 41 GLN H 6.000 . 6.000 2.459 2.032 3.460 . 0 0 "[ . 1 . 2]" 1
285 1 41 GLN HA 1 41 GLN HE21 6.000 . 6.000 4.294 2.005 5.065 . 0 0 "[ . 1 . 2]" 1
286 1 41 GLN HA 1 42 LEU H 2.500 . 3.300 2.246 2.115 3.455 0.155 16 0 "[ . 1 . 2]" 1
287 1 41 GLN HA 1 42 LEU HB3 3.800 . 5.600 5.492 4.699 6.391 0.791 16 1 "[ . 1 .+ 2]" 1
288 1 41 GLN HB2 1 42 LEU H 6.000 . 6.000 4.479 3.711 4.615 . 0 0 "[ . 1 . 2]" 1
289 1 41 GLN HB2 1 44 ASP H 5.600 . 6.000 4.501 4.142 5.142 . 0 0 "[ . 1 . 2]" 1
290 1 41 GLN HB2 1 44 ASP QB 3.300 . 4.600 3.353 2.744 4.503 . 0 0 "[ . 1 . 2]" 1
291 1 41 GLN HB3 1 42 LEU H 6.000 . 6.000 4.138 3.125 4.560 . 0 0 "[ . 1 . 2]" 1
292 1 41 GLN HG2 1 42 LEU H 3.900 . 5.800 4.243 2.642 5.618 . 0 0 "[ . 1 . 2]" 1
293 1 41 GLN HG3 1 42 LEU H 3.700 . 5.400 4.246 3.168 5.248 . 0 0 "[ . 1 . 2]" 1
294 1 42 LEU H 1 43 GLY H 3.200 . 4.500 2.648 2.141 2.981 . 0 0 "[ . 1 . 2]" 1
295 1 42 LEU H 1 44 ASP H 3.500 . 5.100 4.199 3.507 4.767 . 0 0 "[ . 1 . 2]" 1
296 1 42 LEU HA 1 43 GLY H 3.400 . 4.900 3.436 3.261 3.571 . 0 0 "[ . 1 . 2]" 1
297 1 42 LEU HB2 1 43 GLY H 3.900 . 5.800 3.292 2.329 3.951 . 0 0 "[ . 1 . 2]" 1
298 1 42 LEU HB3 1 43 GLY H 3.600 . 5.200 3.495 2.747 4.005 . 0 0 "[ . 1 . 2]" 1
299 1 43 GLY H 1 44 ASP H 2.700 . 3.600 2.557 2.167 3.233 . 0 0 "[ . 1 . 2]" 1
300 1 43 GLY HA2 1 44 ASP H 3.300 . 4.700 3.191 2.785 3.499 . 0 0 "[ . 1 . 2]" 1
301 1 43 GLY HA2 1 46 GLY H 3.700 . 5.400 4.324 3.102 5.414 0.014 15 0 "[ . 1 . 2]" 1
302 1 43 GLY HA3 1 44 ASP H 3.200 . 4.500 3.297 2.896 3.561 . 0 0 "[ . 1 . 2]" 1
303 1 44 ASP H 1 45 ILE H 2.900 . 3.900 2.269 1.956 2.691 . 0 0 "[ . 1 . 2]" 1
304 1 44 ASP H 1 45 ILE HG12 6.000 . 6.000 3.915 3.070 4.607 . 0 0 "[ . 1 . 2]" 1
305 1 44 ASP QB 1 45 ILE H 3.100 . 4.300 2.848 2.066 3.883 . 0 0 "[ . 1 . 2]" 1
306 1 45 ILE H 1 46 GLY H 2.500 . 3.300 2.737 2.024 3.389 0.089 18 0 "[ . 1 . 2]" 1
307 1 45 ILE HA 1 46 GLY H 6.000 . 6.000 3.003 2.538 3.511 . 0 0 "[ . 1 . 2]" 1
308 1 45 ILE HB 1 46 GLY H 3.300 . 4.700 4.247 3.651 4.480 . 0 0 "[ . 1 . 2]" 1
309 1 45 ILE HG12 1 46 GLY H 3.600 . 5.200 4.398 3.088 5.270 0.070 10 0 "[ . 1 . 2]" 1
310 1 46 GLY H 1 47 THR HA 6.000 . 6.000 4.914 4.348 5.366 . 0 0 "[ . 1 . 2]" 1
311 1 46 GLY HA2 1 47 THR H 6.000 . 6.000 2.833 2.159 3.487 . 0 0 "[ . 1 . 2]" 1
312 1 46 GLY HA3 1 47 THR H 6.000 . 6.000 2.783 2.142 3.544 . 0 0 "[ . 1 . 2]" 1
313 1 47 THR H 1 48 SER H 2.800 . 6.000 4.135 3.654 4.607 . 0 0 "[ . 1 . 2]" 1
314 1 47 THR HA 1 48 SER H 2.800 . 3.800 2.260 2.136 2.745 . 0 0 "[ . 1 . 2]" 1
315 1 47 THR HA 1 105 ILE HB 6.000 . 6.000 4.055 1.906 5.622 . 0 0 "[ . 1 . 2]" 1
316 1 47 THR HB 1 48 SER H 6.000 . 6.000 3.719 2.305 4.375 . 0 0 "[ . 1 . 2]" 1
317 1 48 SER H 1 105 ILE HB 4.000 . 6.000 4.049 2.319 5.388 . 0 0 "[ . 1 . 2]" 1
318 1 48 SER HA 1 49 SER H 2.500 . 3.300 2.229 2.092 2.388 . 0 0 "[ . 1 . 2]" 1
319 1 48 SER HA 1 103 ARG H 3.300 . 4.600 3.651 2.003 4.801 0.201 9 0 "[ . 1 . 2]" 1
320 1 48 SER HA 1 105 ILE H 2.900 . 4.000 3.811 2.333 4.127 0.127 19 0 "[ . 1 . 2]" 1
321 1 48 SER HA 1 105 ILE HB 3.200 . 4.500 3.543 1.787 4.538 0.113 4 0 "[ . 1 . 2]" 1
322 1 48 SER QB 1 49 SER H 3.200 . 4.100 3.034 2.492 3.660 . 0 0 "[ . 1 . 2]" 1
323 1 48 SER QB 1 105 ILE H 4.500 . 6.000 4.675 2.574 5.507 . 0 0 "[ . 1 . 2]" 1
324 1 48 SER QB 1 102 GLU HB3 4.300 . 6.000 3.528 2.223 4.717 . 0 0 "[ . 1 . 2]" 1
325 1 48 SER QB 1 102 GLU QG 3.600 . 5.200 3.673 1.712 4.751 0.288 20 0 "[ . 1 . 2]" 1
326 1 49 SER H 1 103 ARG H 3.000 . 6.000 3.542 2.284 5.117 . 0 0 "[ . 1 . 2]" 1
327 1 49 SER H 1 105 ILE H 3.300 . 4.700 3.865 2.183 4.591 . 0 0 "[ . 1 . 2]" 1
328 1 49 SER H 1 105 ILE HB 6.000 . 6.000 4.370 2.706 5.845 . 0 0 "[ . 1 . 2]" 1
329 1 49 SER H 1 105 ILE HG12 3.500 . 5.000 4.741 3.061 6.217 1.217 1 8 "[+* * * * *-. *]" 1
330 1 49 SER HA 1 50 TYR H 2.600 . 3.400 2.326 2.098 2.715 . 0 0 "[ . 1 . 2]" 1
331 1 49 SER QB 1 50 TYR H 2.800 . 3.800 2.727 1.909 3.413 0.091 4 0 "[ . 1 . 2]" 1
332 1 49 SER QB 1 105 ILE HA 4.700 . 6.000 4.859 3.986 5.672 . 0 0 "[ . 1 . 2]" 1
333 1 49 SER QB 1 105 ILE HB 4.800 . 6.000 4.925 4.181 5.637 . 0 0 "[ . 1 . 2]" 1
334 1 49 SER QB 1 105 ILE HG12 2.500 . 3.300 3.540 2.956 4.385 1.085 4 7 "[ +** *- * *. 2]" 1
335 1 50 TYR H 1 51 THR H 4.100 . 6.000 4.316 3.835 4.597 . 0 0 "[ . 1 . 2]" 1
336 1 50 TYR H 1 57 LEU H 3.000 . 4.100 3.120 2.687 3.843 . 0 0 "[ . 1 . 2]" 1
337 1 50 TYR HA 1 51 THR H 2.400 . 3.100 2.189 2.103 2.365 . 0 0 "[ . 1 . 2]" 1
338 1 50 TYR HB2 1 51 THR H 6.000 . 6.000 4.308 3.745 4.583 . 0 0 "[ . 1 . 2]" 1
339 1 50 TYR HB2 1 57 LEU H 3.500 . 5.000 3.351 2.044 4.702 . 0 0 "[ . 1 . 2]" 1
340 1 50 TYR HB2 1 57 LEU HB3 4.800 . 6.000 4.397 2.821 5.221 . 0 0 "[ . 1 . 2]" 1
341 1 50 TYR HB3 1 51 THR H 3.200 . 4.500 3.310 2.466 3.909 . 0 0 "[ . 1 . 2]" 1
342 1 51 THR H 1 101 ASP QB 6.000 . 6.000 4.302 2.906 7.754 1.754 20 1 "[ . 1 . +]" 1
343 1 51 THR HA 1 52 LYS H 2.300 . 3.000 2.155 2.105 2.227 . 0 0 "[ . 1 . 2]" 1
344 1 51 THR HA 1 56 ILE HA 3.500 . 5.100 3.299 2.432 4.699 . 0 0 "[ . 1 . 2]" 1
345 1 51 THR HA 1 57 LEU H 3.500 . 5.000 4.220 3.037 5.175 0.175 15 0 "[ . 1 . 2]" 1
346 1 51 THR HB 1 52 LYS H 3.200 . 4.500 4.117 3.698 4.398 . 0 0 "[ . 1 . 2]" 1
347 1 52 LYS H 1 52 LYS HD2 6.000 . 6.000 5.055 3.733 6.015 0.015 19 0 "[ . 1 . 2]" 1
348 1 52 LYS H 1 52 LYS HD3 6.000 . 6.000 5.086 3.457 6.009 0.009 9 0 "[ . 1 . 2]" 1
349 1 52 LYS H 1 55 MET H 4.300 . 6.000 3.139 2.673 3.602 . 0 0 "[ . 1 . 2]" 1
350 1 52 LYS H 1 55 MET QB 3.700 . 5.400 4.110 3.343 5.257 . 0 0 "[ . 1 . 2]" 1
351 1 52 LYS QE 1 65 LEU HG 6.000 . 6.000 5.622 4.873 6.015 0.015 5 0 "[ . 1 . 2]" 1
352 1 52 LYS HG3 1 66 PHE HZ 3.600 . 6.000 5.485 2.606 6.576 0.576 17 2 "[ . 1 -. + 2]" 1
353 1 53 SER HA 1 66 PHE HZ 6.000 . 6.000 5.062 4.285 5.509 . 0 0 "[ . 1 . 2]" 1
354 1 53 SER QB 1 56 ILE H 4.200 . 6.000 6.141 6.074 6.291 0.291 6 0 "[ . 1 . 2]" 1
355 1 53 SER QB 1 66 PHE HZ 6.000 . 6.000 2.933 2.053 3.917 . 0 0 "[ . 1 . 2]" 1
356 1 54 GLY H 1 55 MET H 3.100 . 4.300 2.504 2.340 2.631 . 0 0 "[ . 1 . 2]" 1
357 1 54 GLY HA2 1 55 MET H 3.100 . 4.300 3.140 2.956 3.309 . 0 0 "[ . 1 . 2]" 1
358 1 54 GLY HA3 1 55 MET H 3.300 . 4.700 3.351 3.216 3.429 . 0 0 "[ . 1 . 2]" 1
359 1 55 MET H 1 56 ILE H 3.500 . 5.000 4.421 4.153 4.527 . 0 0 "[ . 1 . 2]" 1
360 1 55 MET HA 1 56 ILE H 6.000 . 6.000 2.334 2.070 2.610 . 0 0 "[ . 1 . 2]" 1
361 1 55 MET QB 1 56 ILE H 3.100 . 4.300 2.851 2.204 3.874 . 0 0 "[ . 1 . 2]" 1
362 1 55 MET QG 1 56 ILE H 6.000 . 6.000 3.076 2.147 4.533 . 0 0 "[ . 1 . 2]" 1
363 1 56 ILE HA 1 57 LEU H 2.300 . 3.000 2.150 2.123 2.233 . 0 0 "[ . 1 . 2]" 1
364 1 56 ILE HB 1 57 LEU H 6.000 . 6.000 4.220 3.622 4.488 . 0 0 "[ . 1 . 2]" 1
365 1 56 ILE HB 1 57 LEU HA 6.000 . 6.000 4.819 4.137 5.758 . 0 0 "[ . 1 . 2]" 1
366 1 57 LEU HA 1 58 CYS H 2.300 . 2.900 2.381 2.204 2.586 . 0 0 "[ . 1 . 2]" 1
367 1 57 LEU HA 1 58 CYS HB2 6.000 . 6.000 5.773 5.454 5.881 . 0 0 "[ . 1 . 2]" 1
368 1 57 LEU HB2 1 58 CYS H 6.000 . 6.000 3.429 2.576 4.240 . 0 0 "[ . 1 . 2]" 1
369 1 57 LEU HB2 1 62 TYR H 4.100 . 6.000 3.829 3.346 4.830 . 0 0 "[ . 1 . 2]" 1
370 1 57 LEU HB3 1 58 CYS H 2.900 . 3.900 2.476 1.717 3.094 0.183 17 0 "[ . 1 . 2]" 1
371 1 57 LEU HB3 1 61 ASP H 3.800 . 5.600 4.379 4.031 4.939 . 0 0 "[ . 1 . 2]" 1
372 1 57 LEU HB3 1 62 TYR H 3.500 . 5.000 3.388 2.447 4.344 . 0 0 "[ . 1 . 2]" 1
373 1 57 LEU HG 1 58 CYS H 6.000 . 6.000 4.630 3.943 4.960 . 0 0 "[ . 1 . 2]" 1
374 1 57 LEU HG 1 62 TYR H 4.500 . 6.000 5.772 3.520 6.131 0.131 17 0 "[ . 1 . 2]" 1
375 1 58 CYS H 1 61 ASP H 3.000 . 4.100 3.493 3.239 3.771 . 0 0 "[ . 1 . 2]" 1
376 1 58 CYS H 1 61 ASP HB2 3.100 . 4.300 2.207 1.790 3.249 0.110 13 0 "[ . 1 . 2]" 1
377 1 58 CYS H 1 61 ASP HB3 3.300 . 4.600 3.407 2.899 4.759 0.159 17 0 "[ . 1 . 2]" 1
378 1 58 CYS HB2 1 61 ASP H 4.000 . 6.000 3.455 1.961 3.715 0.039 17 0 "[ . 1 . 2]" 1
379 1 58 CYS HB3 1 59 ARG H 6.000 . 6.000 3.620 3.435 3.838 . 0 0 "[ . 1 . 2]" 1
380 1 59 ARG H 1 59 ARG QD 6.000 . 6.000 4.338 3.103 4.937 . 0 0 "[ . 1 . 2]" 1
381 1 59 ARG H 1 60 ASN H 3.100 . 4.300 2.548 2.324 2.749 . 0 0 "[ . 1 . 2]" 1
382 1 59 ARG HA 1 60 ASN H 3.200 . 4.500 3.479 3.212 3.550 . 0 0 "[ . 1 . 2]" 1
383 1 59 ARG HA 1 62 TYR H 6.000 . 6.000 3.689 3.309 4.036 . 0 0 "[ . 1 . 2]" 1
384 1 59 ARG HA 1 62 TYR HA 3.900 . 5.800 5.528 5.055 5.903 0.103 11 0 "[ . 1 . 2]" 1
385 1 59 ARG HA 1 62 TYR HB3 3.800 . 5.600 3.032 2.462 3.375 . 0 0 "[ . 1 . 2]" 1
386 1 59 ARG HB2 1 60 ASN H 3.400 . 4.900 3.657 2.546 4.182 . 0 0 "[ . 1 . 2]" 1
387 1 59 ARG HB3 1 60 ASN H 6.000 . 6.000 3.061 2.502 4.116 . 0 0 "[ . 1 . 2]" 1
388 1 59 ARG QD 1 80 SER HB2 4.700 . 6.000 4.901 2.618 6.564 0.564 9 1 "[ . +1 . 2]" 1
389 1 59 ARG QD 1 99 ASP QB 4.700 . 6.000 5.478 5.058 5.836 . 0 0 "[ . 1 . 2]" 1
390 1 59 ARG HG2 1 60 ASN H 6.000 . 6.000 4.506 3.137 5.246 . 0 0 "[ . 1 . 2]" 1
391 1 59 ARG HG3 1 60 ASN H 6.000 . 6.000 4.355 3.440 5.538 . 0 0 "[ . 1 . 2]" 1
392 1 60 ASN H 1 61 ASP H 2.600 . 3.500 2.565 2.149 2.844 . 0 0 "[ . 1 . 2]" 1
393 1 60 ASN HA 1 61 ASP H 3.200 . 4.500 3.553 3.523 3.573 . 0 0 "[ . 1 . 2]" 1
394 1 60 ASN HB2 1 61 ASP H 6.000 . 6.000 3.836 3.354 4.108 . 0 0 "[ . 1 . 2]" 1
395 1 60 ASN HB3 1 61 ASP H 6.000 . 6.000 2.609 2.337 2.942 . 0 0 "[ . 1 . 2]" 1
396 1 61 ASP H 1 62 TYR H 2.600 . 3.500 2.587 2.180 2.735 . 0 0 "[ . 1 . 2]" 1
397 1 61 ASP HA 1 64 ARG HB3 3.100 . 4.300 3.592 1.838 4.489 0.189 9 0 "[ . 1 . 2]" 1
398 1 61 ASP HB2 1 62 TYR H 3.300 . 4.700 3.017 2.634 3.303 . 0 0 "[ . 1 . 2]" 1
399 1 61 ASP HB3 1 62 TYR H 3.300 . 4.700 3.408 2.951 4.082 . 0 0 "[ . 1 . 2]" 1
400 1 62 TYR H 1 63 ILE H 2.900 . 3.900 2.753 2.587 2.944 . 0 0 "[ . 1 . 2]" 1
401 1 62 TYR HB2 1 63 ILE H 6.000 . 6.000 3.818 3.505 4.127 . 0 0 "[ . 1 . 2]" 1
402 1 62 TYR HB3 1 63 ILE H 6.000 . 6.000 2.541 2.313 2.899 . 0 0 "[ . 1 . 2]" 1
403 1 63 ILE H 1 64 ARG H 2.800 . 3.800 2.554 2.446 2.699 . 0 0 "[ . 1 . 2]" 1
404 1 63 ILE HA 1 64 ARG H 3.300 . 4.700 3.457 3.368 3.542 . 0 0 "[ . 1 . 2]" 1
405 1 63 ILE HA 1 67 GLY H 2.800 . 3.800 2.857 2.283 3.621 . 0 0 "[ . 1 . 2]" 1
406 1 63 ILE HA 1 67 GLY HA2 3.800 . 5.600 2.597 1.913 4.136 0.087 20 0 "[ . 1 . 2]" 1
407 1 63 ILE HA 1 67 GLY HA3 3.000 . 4.100 2.745 1.792 3.629 0.108 13 0 "[ . 1 . 2]" 1
408 1 63 ILE HB 1 64 ARG H 6.000 . 6.000 3.016 2.687 3.441 . 0 0 "[ . 1 . 2]" 1
409 1 64 ARG H 1 64 ARG QD 6.000 . 6.000 3.971 2.808 4.896 . 0 0 "[ . 1 . 2]" 1
410 1 64 ARG HA 1 65 LEU H 6.000 . 6.000 3.495 3.259 3.563 . 0 0 "[ . 1 . 2]" 1
411 1 64 ARG HB2 1 65 LEU H 3.700 . 5.400 3.179 2.484 4.522 . 0 0 "[ . 1 . 2]" 1
412 1 64 ARG HB3 1 65 LEU H 3.600 . 5.300 3.305 2.540 4.033 . 0 0 "[ . 1 . 2]" 1
413 1 64 ARG HG2 1 65 LEU H 4.300 . 6.000 4.670 3.126 5.606 . 0 0 "[ . 1 . 2]" 1
414 1 65 LEU H 1 66 PHE H 2.600 . 3.400 2.567 2.181 2.835 . 0 0 "[ . 1 . 2]" 1
415 1 65 LEU HA 1 66 PHE H 6.000 . 6.000 3.563 3.517 3.584 . 0 0 "[ . 1 . 2]" 1
416 1 65 LEU HB2 1 66 PHE H 3.200 . 4.500 2.932 2.416 3.524 . 0 0 "[ . 1 . 2]" 1
417 1 65 LEU HB3 1 66 PHE H 2.900 . 4.000 2.798 2.195 3.908 . 0 0 "[ . 1 . 2]" 1
418 1 66 PHE H 1 67 GLY H 2.600 . 3.500 2.258 1.886 2.794 . 0 0 "[ . 1 . 2]" 1
419 1 66 PHE H 1 67 GLY HA3 3.900 . 5.800 4.442 4.099 4.790 . 0 0 "[ . 1 . 2]" 1
420 1 66 PHE HA 1 67 GLY H 3.500 . 5.100 3.282 2.787 3.557 . 0 0 "[ . 1 . 2]" 1
421 1 66 PHE HB2 1 67 GLY H 3.400 . 4.800 3.268 2.534 4.203 . 0 0 "[ . 1 . 2]" 1
422 1 67 GLY HA2 1 68 ASN H 6.000 . 6.000 2.877 2.216 3.543 . 0 0 "[ . 1 . 2]" 1
423 1 67 GLY HA3 1 68 ASN H 6.000 . 6.000 2.833 2.112 3.549 . 0 0 "[ . 1 . 2]" 1
424 1 71 ALA HA 1 72 GLY H 6.000 . 6.000 2.560 2.141 3.572 . 0 0 "[ . 1 . 2]" 1
425 1 71 ALA HA 1 96 GLU QB 4.400 . 6.000 4.244 2.316 5.841 . 0 0 "[ . 1 . 2]" 1
426 1 78 MET HA 1 79 GLY H 6.000 . 6.000 2.650 2.123 3.565 . 0 0 "[ . 1 . 2]" 1
427 1 79 GLY H 1 80 SER H 3.000 . 4.100 3.379 2.181 4.224 0.124 14 0 "[ . 1 . 2]" 1
428 1 79 GLY QA 1 80 SER H 6.000 . 6.000 2.358 2.099 2.902 . 0 0 "[ . 1 . 2]" 1
429 1 82 GLY HA2 1 83 ASP H 6.000 . 6.000 2.957 2.214 3.563 . 0 0 "[ . 1 . 2]" 1
430 1 82 GLY HA3 1 83 ASP H 6.000 . 6.000 2.888 2.135 3.564 . 0 0 "[ . 1 . 2]" 1
431 1 83 ASP H 1 86 VAL HB 4.500 . 6.000 5.191 2.532 6.288 0.288 15 0 "[ . 1 . 2]" 1
432 1 83 ASP HA 1 84 VAL H 2.700 . 3.600 2.637 2.163 3.508 . 0 0 "[ . 1 . 2]" 1
433 1 83 ASP QB 1 84 VAL H 6.000 . 6.000 3.219 2.245 3.987 . 0 0 "[ . 1 . 2]" 1
434 1 84 VAL HA 1 85 MET H 6.000 . 6.000 3.043 2.126 3.565 . 0 0 "[ . 1 . 2]" 1
435 1 84 VAL HB 1 85 MET H 6.000 . 6.000 3.487 2.029 4.427 . 0 0 "[ . 1 . 2]" 1
436 1 85 MET H 1 86 VAL H 6.000 . 6.000 3.159 2.089 4.432 . 0 0 "[ . 1 . 2]" 1
437 1 85 MET HA 1 86 VAL H 2.700 . 3.600 2.860 2.230 3.553 . 0 0 "[ . 1 . 2]" 1
438 1 85 MET QB 1 86 VAL H 6.000 . 6.000 3.307 1.732 4.012 . 0 0 "[ . 1 . 2]" 1
439 1 86 VAL HA 1 87 VAL H 6.000 . 6.000 2.706 2.103 3.534 . 0 0 "[ . 1 . 2]" 1
440 1 86 VAL HB 1 87 VAL H 6.000 . 6.000 3.910 2.458 4.443 . 0 0 "[ . 1 . 2]" 1
441 1 87 VAL HA 1 88 GLY H 6.000 . 6.000 2.931 2.115 3.562 . 0 0 "[ . 1 . 2]" 1
442 1 87 VAL HB 1 88 GLY H 6.000 . 6.000 3.063 1.516 4.452 . 0 0 "[ . 1 . 2]" 1
443 1 88 GLY QA 1 89 GLU H 3.000 . 4.100 2.457 2.097 2.886 . 0 0 "[ . 1 . 2]" 1
444 1 89 GLU HA 1 90 PRO HD2 2.600 . 3.500 2.519 1.965 3.153 . 0 0 "[ . 1 . 2]" 1
445 1 89 GLU HA 1 90 PRO HD3 2.700 . 3.600 2.191 1.727 2.680 0.073 5 0 "[ . 1 . 2]" 1
446 1 90 PRO HA 1 91 THR H 2.700 . 3.600 2.765 2.131 3.566 . 0 0 "[ . 1 . 2]" 1
447 1 90 PRO HB2 1 91 THR H 6.000 . 6.000 3.695 2.759 4.356 . 0 0 "[ . 1 . 2]" 1
448 1 90 PRO HB3 1 91 THR H 4.000 . 6.000 4.106 2.859 4.661 . 0 0 "[ . 1 . 2]" 1
449 1 92 LEU HA 1 93 MET H 6.000 . 6.000 2.808 2.132 3.554 . 0 0 "[ . 1 . 2]" 1
450 1 95 GLY QA 1 96 GLU H 6.000 . 6.000 2.465 2.105 2.897 . 0 0 "[ . 1 . 2]" 1
451 1 96 GLU HA 1 97 PHE H 6.000 . 6.000 2.663 2.121 3.542 . 0 0 "[ . 1 . 2]" 1
452 1 96 GLU QB 1 97 PHE H 6.000 . 6.000 3.192 1.785 3.861 . 0 0 "[ . 1 . 2]" 1
453 1 96 GLU HG3 1 97 PHE H 6.000 . 6.000 4.231 2.396 5.587 . 0 0 "[ . 1 . 2]" 1
454 1 97 PHE HA 1 98 GLY H 2.400 . 3.100 2.552 2.089 3.420 0.320 4 0 "[ . 1 . 2]" 1
455 1 97 PHE QB 1 98 GLY H 3.000 . 4.100 3.583 2.450 4.053 . 0 0 "[ . 1 . 2]" 1
456 1 98 GLY HA2 1 99 ASP H 6.000 . 6.000 2.910 2.163 3.560 . 0 0 "[ . 1 . 2]" 1
457 1 98 GLY HA3 1 99 ASP H 6.000 . 6.000 3.163 2.169 3.573 . 0 0 "[ . 1 . 2]" 1
458 1 99 ASP QB 1 100 GLU H 6.000 . 6.000 3.265 1.712 3.955 . 0 0 "[ . 1 . 2]" 1
459 1 100 GLU H 1 101 ASP H 2.600 . 3.400 2.757 1.864 3.544 0.144 19 0 "[ . 1 . 2]" 1
460 1 100 GLU H 1 101 ASP HA 4.700 . 6.000 4.896 4.357 5.412 . 0 0 "[ . 1 . 2]" 1
461 1 100 GLU HA 1 101 ASP H 6.000 . 6.000 3.186 2.620 3.596 . 0 0 "[ . 1 . 2]" 1
462 1 100 GLU QB 1 101 ASP H 6.000 . 6.000 3.168 1.532 3.915 . 0 0 "[ . 1 . 2]" 1
463 1 100 GLU QG 1 101 ASP H 6.000 . 6.000 4.174 2.282 4.709 . 0 0 "[ . 1 . 2]" 1
464 1 101 ASP H 1 102 GLU H 2.700 . 3.600 2.522 1.983 3.715 0.115 11 0 "[ . 1 . 2]" 1
465 1 101 ASP H 1 102 GLU HB2 3.900 . 5.800 4.816 3.283 6.042 0.242 11 0 "[ . 1 . 2]" 1
466 1 101 ASP H 1 102 GLU HB3 4.200 . 6.000 5.075 4.165 5.835 . 0 0 "[ . 1 . 2]" 1
467 1 101 ASP HA 1 102 GLU H 3.500 . 5.000 3.131 2.285 3.553 . 0 0 "[ . 1 . 2]" 1
468 1 101 ASP HA 1 102 GLU QG 3.300 . 6.000 4.949 3.838 5.760 . 0 0 "[ . 1 . 2]" 1
469 1 101 ASP QB 1 102 GLU QG 3.600 . 6.000 4.414 2.918 5.240 . 0 0 "[ . 1 . 2]" 1
470 1 102 GLU HA 1 103 ARG H 6.000 . 6.000 2.726 2.089 3.423 . 0 0 "[ . 1 . 2]" 1
471 1 102 GLU HB2 1 103 ARG H 6.000 . 6.000 2.830 1.499 4.179 0.001 8 0 "[ . 1 . 2]" 1
472 1 102 GLU HB3 1 103 ARG H 3.400 . 4.900 3.068 1.644 4.487 0.256 16 0 "[ . 1 . 2]" 1
473 1 102 GLU QG 1 103 ARG H 3.800 . 5.600 3.397 2.228 4.590 . 0 0 "[ . 1 . 2]" 1
474 1 104 LEU HA 1 105 ILE H 6.000 . 6.000 3.177 2.188 3.547 . 0 0 "[ . 1 . 2]" 1
475 1 104 LEU HB2 1 105 ILE H 6.000 . 6.000 3.841 2.835 4.523 . 0 0 "[ . 1 . 2]" 1
476 1 104 LEU HB3 1 105 ILE H 6.000 . 6.000 3.666 2.590 4.496 . 0 0 "[ . 1 . 2]" 1
477 1 105 ILE HA 1 106 THR H 2.700 . 3.600 2.119 2.066 2.179 . 0 0 "[ . 1 . 2]" 1
478 1 105 ILE HB 1 106 THR H 3.600 . 5.200 4.400 4.190 4.517 . 0 0 "[ . 1 . 2]" 1
479 1 106 THR HA 1 107 ARG H 2.200 . 2.800 2.190 2.105 2.266 . 0 0 "[ . 1 . 2]" 1
480 1 106 THR HB 1 107 ARG H 6.000 . 6.000 4.261 3.803 4.507 . 0 0 "[ . 1 . 2]" 1
481 1 107 ARG H 1 107 ARG QD 6.000 . 6.000 4.040 2.527 4.705 . 0 0 "[ . 1 . 2]" 1
482 1 107 ARG HA 1 108 LEU H 6.000 . 6.000 2.159 2.059 2.326 . 0 0 "[ . 1 . 2]" 1
483 1 107 ARG HB2 1 108 LEU H 4.300 . 6.000 3.924 2.382 4.666 . 0 0 "[ . 1 . 2]" 1
484 1 107 ARG HB3 1 108 LEU H 6.000 . 6.000 4.125 3.466 4.541 . 0 0 "[ . 1 . 2]" 1
485 1 107 ARG QD 1 112 GLN HB3 5.300 . 6.000 5.863 4.370 6.840 0.840 16 1 "[ . 1 .+ 2]" 1
486 1 107 ARG QD 1 108 LEU H 6.000 . 6.000 3.585 2.593 4.555 . 0 0 "[ . 1 . 2]" 1
487 1 107 ARG HG2 1 108 LEU H 6.000 . 6.000 4.105 2.277 5.626 . 0 0 "[ . 1 . 2]" 1
488 1 107 ARG HG3 1 108 LEU H 3.700 . 5.400 4.444 2.905 5.545 0.145 15 0 "[ . 1 . 2]" 1
489 1 108 LEU HA 1 109 GLU H 2.200 . 2.800 2.227 2.077 2.734 . 0 0 "[ . 1 . 2]" 1
490 1 108 LEU HA 1 109 GLU QB 3.200 . 4.500 4.369 3.787 4.667 0.167 6 0 "[ . 1 . 2]" 1
491 1 108 LEU QB 1 109 GLU H 6.000 . 6.000 3.378 1.514 3.894 . 0 0 "[ . 1 . 2]" 1
492 1 108 LEU HG 1 109 GLU H 6.000 . 6.000 4.302 3.403 5.234 . 0 0 "[ . 1 . 2]" 1
493 1 109 GLU HA 1 110 ASN H 2.300 . 3.000 2.297 2.035 2.465 . 0 0 "[ . 1 . 2]" 1
494 1 109 GLU QB 1 110 ASN H 3.600 . 5.200 2.809 2.347 3.821 . 0 0 "[ . 1 . 2]" 1
495 1 109 GLU QG 1 110 ASN H 3.700 . 5.400 3.878 3.285 4.609 . 0 0 "[ . 1 . 2]" 1
496 1 110 ASN HA 1 111 THR H 4.000 . 6.000 2.955 2.108 3.577 . 0 0 "[ . 1 . 2]" 1
497 1 112 GLN H 1 113 PHE H 3.300 . 4.600 3.290 2.182 4.619 0.019 18 0 "[ . 1 . 2]" 1
498 1 112 GLN HA 1 113 PHE H 3.900 . 5.800 3.084 2.155 3.569 . 0 0 "[ . 1 . 2]" 1
499 1 112 GLN QG 1 113 PHE H 4.100 . 6.000 3.680 2.496 4.766 . 0 0 "[ . 1 . 2]" 1
500 1 113 PHE H 1 114 ASP H 3.800 . 5.600 3.326 2.096 4.578 . 0 0 "[ . 1 . 2]" 1
501 1 113 PHE HA 1 114 ASP H 6.000 . 6.000 2.916 2.094 3.565 . 0 0 "[ . 1 . 2]" 1
502 1 113 PHE QB 1 114 ASP H 3.100 . 4.300 2.922 1.819 3.938 0.081 1 0 "[ . 1 . 2]" 1
503 1 113 PHE QB 1 114 ASP HB3 4.100 . 6.000 4.570 3.543 5.774 . 0 0 "[ . 1 . 2]" 1
504 1 114 ASP HA 1 115 ALA H 2.600 . 3.500 2.891 2.176 3.556 0.056 15 0 "[ . 1 . 2]" 1
505 1 114 ASP HB2 1 115 ALA H 6.000 . 6.000 3.994 3.385 4.618 . 0 0 "[ . 1 . 2]" 1
506 1 115 ALA HA 1 116 ALA H 4.100 . 6.000 2.534 2.143 3.565 . 0 0 "[ . 1 . 2]" 1
507 1 116 ALA HA 1 117 ASN H 6.000 . 6.000 2.675 2.117 3.524 . 0 0 "[ . 1 . 2]" 1
508 1 117 ASN H 1 118 GLY H 4.100 . 6.000 3.200 2.132 4.392 . 0 0 "[ . 1 . 2]" 1
509 1 117 ASN HA 1 118 GLY H 6.000 . 6.000 2.887 2.118 3.577 . 0 0 "[ . 1 . 2]" 1
510 1 117 ASN HB2 1 118 GLY H 6.000 . 6.000 4.123 3.445 4.660 . 0 0 "[ . 1 . 2]" 1
511 1 117 ASN HB3 1 118 GLY H 6.000 . 6.000 3.410 1.891 4.438 . 0 0 "[ . 1 . 2]" 1
512 1 118 GLY H 1 119 ILE H 4.200 . 6.000 3.849 2.706 4.571 . 0 0 "[ . 1 . 2]" 1
513 1 118 GLY QA 1 119 ILE H 6.000 . 6.000 2.297 2.087 2.651 . 0 0 "[ . 1 . 2]" 1
514 1 119 ILE H 1 120 ASP H 3.800 . 5.600 3.381 1.911 4.450 0.089 8 0 "[ . 1 . 2]" 1
515 1 119 ILE HA 1 120 ASP H 3.000 . 4.100 2.682 2.124 3.574 . 0 0 "[ . 1 . 2]" 1
516 1 120 ASP HA 1 121 ASP H 3.100 . 4.300 2.726 2.141 3.543 . 0 0 "[ . 1 . 2]" 1
517 1 120 ASP HB2 1 121 ASP H 6.000 . 6.000 3.980 2.316 4.625 . 0 0 "[ . 1 . 2]" 1
518 1 120 ASP HB3 1 121 ASP H 6.000 . 6.000 3.548 1.770 4.435 . 0 0 "[ . 1 . 2]" 1
519 1 121 ASP H 1 122 GLU H 3.500 . 5.100 3.567 1.874 4.576 0.026 5 0 "[ . 1 . 2]" 1
520 1 121 ASP HA 1 122 GLU H 2.900 . 3.900 2.745 2.124 3.547 . 0 0 "[ . 1 . 2]" 1
521 1 121 ASP HB3 1 122 GLU H 3.600 . 5.300 3.361 1.499 4.432 0.401 13 0 "[ . 1 . 2]" 1
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