NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
552678 |
2ltw   |
18499 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ltw
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 245
_Distance_constraint_stats_list.Viol_count 447
_Distance_constraint_stats_list.Viol_total 110.643
_Distance_constraint_stats_list.Viol_max 0.027
_Distance_constraint_stats_list.Viol_rms 0.0024
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0083
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 VAL 0.199 0.027 17 0 "[ . 1 . 2 . 3]"
1 3 PRO 0.090 0.027 17 0 "[ . 1 . 2 . 3]"
1 4 LEU 0.064 0.021 29 0 "[ . 1 . 2 . 3]"
1 5 PRO 0.330 0.021 29 0 "[ . 1 . 2 . 3]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 8 TRP 0.791 0.019 25 0 "[ . 1 . 2 . 3]"
1 9 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 10 MET 0.139 0.013 10 0 "[ . 1 . 2 . 3]"
1 11 ALA 0.357 0.023 22 0 "[ . 1 . 2 . 3]"
1 12 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 THR 0.427 0.022 6 0 "[ . 1 . 2 . 3]"
1 14 SER 0.006 0.005 8 0 "[ . 1 . 2 . 3]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 17 GLN 0.002 0.002 4 0 "[ . 1 . 2 . 3]"
1 18 ARG 0.272 0.018 17 0 "[ . 1 . 2 . 3]"
1 19 TYR 0.721 0.023 22 0 "[ . 1 . 2 . 3]"
1 20 PHE 0.556 0.015 11 0 "[ . 1 . 2 . 3]"
1 21 LEU 0.724 0.025 2 0 "[ . 1 . 2 . 3]"
1 22 ASN 0.615 0.025 2 0 "[ . 1 . 2 . 3]"
1 23 HIS 0.139 0.009 29 0 "[ . 1 . 2 . 3]"
1 24 ILE 0.003 0.003 18 0 "[ . 1 . 2 . 3]"
1 25 ASP 0.003 0.003 18 0 "[ . 1 . 2 . 3]"
1 26 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 27 THR 0.165 0.010 28 0 "[ . 1 . 2 . 3]"
1 28 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 29 THR 0.395 0.019 20 0 "[ . 1 . 2 . 3]"
1 30 TRP 0.724 0.022 6 0 "[ . 1 . 2 . 3]"
1 31 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 32 ASP 0.017 0.008 26 0 "[ . 1 . 2 . 3]"
1 33 PRO 0.294 0.019 25 0 "[ . 1 . 2 . 3]"
1 34 ARG 0.304 0.016 22 0 "[ . 1 . 2 . 3]"
1 35 LYS 0.021 0.009 11 0 "[ . 1 . 2 . 3]"
1 36 ALA 0.016 0.009 11 0 "[ . 1 . 2 . 3]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASP HA 1 2 VAL H 4.235 2.131 6.339 3.484 3.382 3.607 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 1 ASP HB2 1 2 VAL H 4.703 2.239 7.166 3.683 2.471 4.311 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 1 ASP HB3 1 2 VAL H 4.641 2.225 7.057 3.937 2.599 4.350 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 2 VAL HA 1 3 PRO HD2 3.777 2.026 5.529 4.050 3.771 4.383 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 VAL HA 1 3 PRO HD3 3.528 . 5.088 4.060 3.757 4.356 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 VAL MG1 1 3 PRO HD2 4.396 2.168 6.623 4.018 2.937 4.899 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 2 VAL MG1 1 3 PRO HD3 4.086 2.097 6.076 3.053 2.077 4.172 0.020 13 0 "[ . 1 . 2 . 3]" 1
8 1 2 VAL MG2 1 3 PRO HD2 4.350 2.158 6.542 3.971 3.004 5.001 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 2 VAL MG2 1 3 PRO HD3 4.124 2.105 6.142 3.482 2.078 4.198 0.027 17 0 "[ . 1 . 2 . 3]" 1
10 1 2 VAL MG2 1 34 ARG HD2 4.498 2.192 6.804 6.070 4.785 6.814 0.010 6 0 "[ . 1 . 2 . 3]" 1
11 1 2 VAL MG2 1 34 ARG HD3 4.360 2.160 6.560 6.344 5.335 6.576 0.016 22 0 "[ . 1 . 2 . 3]" 1
12 1 3 PRO HA 1 4 LEU H 3.260 . 4.613 3.473 3.379 3.561 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 3 PRO HB2 1 4 LEU H 4.600 2.215 6.985 3.241 2.421 3.831 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 PRO HB3 1 4 LEU H 3.712 2.011 5.414 4.210 3.838 4.432 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 3 PRO HG2 1 4 LEU H 4.019 2.081 5.957 3.312 2.231 4.425 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 4 LEU HA 1 5 PRO HD2 3.751 2.020 5.483 2.339 1.999 2.475 0.021 29 0 "[ . 1 . 2 . 3]" 1
17 1 4 LEU HA 1 5 PRO HD3 3.893 2.052 5.733 2.142 2.046 2.732 0.006 6 0 "[ . 1 . 2 . 3]" 1
18 1 4 LEU MD1 1 5 PRO HD2 4.904 2.286 7.523 5.294 4.913 5.480 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 4 LEU MD1 1 5 PRO HD3 4.774 2.256 7.293 5.640 5.550 6.080 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 4 LEU MD1 1 8 TRP HB2 4.652 2.227 7.077 6.157 5.875 6.335 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 4 LEU MD1 1 8 TRP HB3 4.573 2.209 6.937 6.774 6.394 6.938 0.001 12 0 "[ . 1 . 2 . 3]" 1
22 1 4 LEU MD1 1 20 PHE QD 4.458 2.183 6.733 5.799 5.456 5.956 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 4 LEU MD1 1 20 PHE QE 4.470 2.185 6.755 5.341 5.132 5.482 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 4 LEU MD1 1 20 PHE HZ 4.751 2.250 7.251 7.129 6.971 7.254 0.003 29 0 "[ . 1 . 2 . 3]" 1
25 1 4 LEU MD2 1 5 PRO HD2 4.440 2.178 6.702 3.536 3.124 3.855 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 4 LEU MD2 1 5 PRO HD3 4.433 2.177 6.689 3.725 3.543 4.209 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 4 LEU MD2 1 8 TRP HB2 4.666 2.231 7.102 5.344 5.130 5.520 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 4 LEU MD2 1 8 TRP HB3 4.550 2.204 6.896 5.642 5.451 5.799 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 4 LEU MD2 1 20 PHE QD 4.375 2.163 6.587 4.017 3.694 4.161 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 4 LEU MD2 1 20 PHE QE 4.229 2.130 6.328 3.241 3.001 3.340 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 4 LEU MD2 1 20 PHE HZ 4.673 2.232 7.114 4.771 4.703 4.829 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 4 LEU MD2 1 34 ARG HD2 4.410 2.172 6.648 5.572 4.820 6.372 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 4 LEU MD2 1 34 ARG HD3 4.549 2.204 6.895 4.460 3.628 5.012 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 5 PRO HA 1 6 ALA H 3.245 . 4.588 2.259 2.212 2.336 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 5 PRO HB2 1 6 ALA H 4.991 2.306 7.676 3.489 3.213 3.658 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 5 PRO HB2 1 8 TRP HE1 5.190 2.352 8.028 3.369 3.184 3.569 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 5 PRO HB2 1 8 TRP HE3 3.529 . 5.090 5.023 4.816 5.099 0.009 16 0 "[ . 1 . 2 . 3]" 1
38 1 5 PRO HB2 1 8 TRP HH2 4.319 2.151 6.488 6.482 6.333 6.501 0.013 3 0 "[ . 1 . 2 . 3]" 1
39 1 5 PRO HB2 1 8 TRP HZ2 4.462 2.183 6.740 5.181 4.984 5.301 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 5 PRO HB3 1 8 TRP HB2 4.194 2.122 6.267 4.600 4.287 4.899 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 5 PRO HB3 1 8 TRP HB3 4.268 2.139 6.398 5.641 5.329 5.901 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 5 PRO HD2 1 8 TRP HD1 4.379 2.164 6.594 5.098 4.753 5.842 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 5 PRO HD2 1 33 PRO HB2 4.497 2.192 6.803 5.564 4.789 6.139 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 5 PRO HD2 1 33 PRO HB3 4.723 2.244 7.202 6.508 5.736 7.207 0.005 16 0 "[ . 1 . 2 . 3]" 1
45 1 5 PRO HD2 1 33 PRO HG2 4.585 2.212 6.958 3.837 3.234 4.304 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 5 PRO HD2 1 33 PRO HG3 4.649 2.227 7.072 4.704 3.962 5.615 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 5 PRO HD3 1 8 TRP HD1 4.182 2.119 6.245 6.175 5.944 6.256 0.010 4 0 "[ . 1 . 2 . 3]" 1
48 1 5 PRO HD3 1 33 PRO HB2 4.627 2.222 7.032 5.703 5.134 6.048 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 5 PRO HD3 1 33 PRO HB3 4.670 2.232 7.109 6.983 6.463 7.117 0.009 2 0 "[ . 1 . 2 . 3]" 1
50 1 5 PRO HD3 1 33 PRO HG3 4.598 2.215 6.980 5.571 5.031 6.030 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 5 PRO HG2 1 6 ALA H 4.163 2.114 6.211 5.353 5.036 5.480 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 5 PRO HG2 1 8 TRP HD1 3.405 . 4.871 4.554 3.970 4.770 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 5 PRO HG2 1 8 TRP HE1 4.649 2.227 7.071 4.755 4.445 4.951 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 5 PRO HG2 1 8 TRP HH2 4.296 2.145 6.447 6.183 5.894 6.449 0.002 16 0 "[ . 1 . 2 . 3]" 1
55 1 5 PRO HG2 1 8 TRP HZ2 4.727 2.245 7.210 5.478 5.203 5.907 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 6 ALA H 1 7 GLY H 4.589 2.213 6.965 4.549 4.511 4.584 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 6 ALA HA 1 7 GLY H 3.668 2.000 5.336 2.197 2.156 2.266 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 6 ALA MB 1 7 GLY H 4.395 2.168 6.622 2.843 2.660 2.959 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 6 ALA MB 1 8 TRP H 4.774 2.255 7.292 4.306 4.155 4.396 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 7 GLY H 1 8 TRP H 4.275 2.140 6.303 2.242 2.157 2.369 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 7 GLY HA2 1 8 TRP H 4.307 2.148 6.466 3.083 3.058 3.098 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 7 GLY HA2 1 24 ILE MG 4.679 2.234 6.992 5.777 5.611 5.916 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 7 GLY HA3 1 8 TRP H 4.325 2.152 6.498 3.369 3.352 3.384 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 7 GLY HA3 1 24 ILE MG 4.322 2.232 6.493 5.110 4.883 5.339 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 8 TRP H 1 9 GLU H 4.666 2.231 7.101 4.412 4.372 4.448 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 8 TRP HA 1 9 GLU H 3.905 2.055 5.754 2.232 2.170 2.431 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 8 TRP HA 1 23 HIS H 4.494 2.191 6.798 2.709 2.490 2.963 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 8 TRP HB2 1 9 GLU H 4.469 2.185 6.754 4.006 3.535 4.145 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 8 TRP HB3 1 9 GLU H 4.256 2.136 6.377 2.898 2.292 3.100 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 8 TRP HD1 1 9 GLU H 5.115 2.334 7.896 5.812 5.604 5.888 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 8 TRP HD1 1 33 PRO HB2 4.598 2.215 6.981 6.328 5.885 6.620 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 8 TRP HD1 1 33 PRO HB3 4.769 2.254 7.283 6.827 6.223 7.281 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 8 TRP HD1 1 33 PRO HG2 4.120 2.105 6.135 6.135 5.963 6.154 0.019 25 0 "[ . 1 . 2 . 3]" 1
74 1 8 TRP HE1 1 22 ASN HD21 4.884 2.281 7.486 5.460 5.108 5.840 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 8 TRP HE3 1 20 PHE HB2 4.090 2.098 6.082 2.795 2.479 2.995 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 8 TRP HE3 1 20 PHE HB3 4.086 2.097 6.076 2.099 2.084 2.238 0.013 19 0 "[ . 1 . 2 . 3]" 1
77 1 8 TRP HH2 1 22 ASN HB3 4.763 2.253 7.273 5.482 5.037 5.796 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 8 TRP HH2 1 33 PRO HB2 4.614 2.219 7.010 4.059 3.652 4.731 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 8 TRP HZ2 1 22 ASN HB3 4.666 2.231 7.101 5.363 5.037 5.724 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 8 TRP HZ2 1 27 THR MG 5.054 2.320 7.788 7.437 5.982 7.798 0.010 28 0 "[ . 1 . 2 . 3]" 1
81 1 8 TRP HZ2 1 33 PRO HB2 4.542 2.202 6.881 3.877 3.511 4.382 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 8 TRP HZ2 1 33 PRO HB3 4.742 2.248 7.235 3.483 3.166 3.983 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 8 TRP HZ2 1 33 PRO HG2 4.783 2.258 7.309 5.242 4.906 5.881 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 8 TRP HZ2 1 33 PRO HG3 4.654 2.228 7.081 4.293 3.998 4.956 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 8 TRP HZ3 1 20 PHE HB2 4.705 2.240 7.169 2.931 2.716 3.166 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 8 TRP HZ3 1 20 PHE HB3 4.557 2.206 6.909 3.631 3.413 3.814 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 8 TRP HZ3 1 22 ASN HB3 4.665 2.230 7.100 5.651 5.196 5.915 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 8 TRP HZ3 1 27 THR MG 4.711 2.241 7.182 6.452 4.372 7.189 0.008 1 0 "[ . 1 . 2 . 3]" 1
89 1 9 GLU H 1 10 MET H 5.115 2.334 7.896 4.377 4.255 4.454 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 9 GLU H 1 11 ALA H 5.562 2.437 8.686 6.287 6.127 6.489 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 9 GLU H 1 11 ALA MB 5.577 2.441 8.714 6.669 6.424 6.956 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 9 GLU H 1 20 PHE HA 4.845 2.272 7.417 4.105 3.763 4.345 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 9 GLU H 1 22 ASN HA 4.645 2.226 7.064 3.978 3.810 4.112 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 9 GLU H 1 23 HIS H 4.875 2.279 7.472 3.703 3.561 4.041 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 9 GLU HA 1 10 MET H 3.899 2.054 5.745 2.159 2.136 2.187 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 9 GLU HB2 1 10 MET H 4.656 2.228 7.084 4.413 4.347 4.475 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 9 GLU HB2 1 11 ALA MB 5.018 2.312 7.724 6.001 5.705 6.435 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 9 GLU HB2 1 21 LEU MD1 5.236 2.362 8.111 3.059 2.972 3.139 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 9 GLU HB3 1 10 MET H 4.117 2.104 6.131 4.218 4.042 4.279 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 9 GLU HB3 1 11 ALA MB 5.023 2.313 7.732 5.092 4.763 5.463 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 9 GLU HB3 1 21 LEU MD1 4.792 2.260 7.324 3.262 3.095 3.390 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 9 GLU HG2 1 10 MET H 4.673 2.232 7.113 4.748 4.534 4.903 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 9 GLU HG2 1 11 ALA MB 4.970 2.301 7.639 4.625 4.239 5.155 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 9 GLU HG3 1 10 MET H 4.439 2.178 6.699 3.255 3.034 3.448 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 10 MET HA 1 11 ALA H 3.783 2.027 5.538 2.208 2.180 2.252 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 10 MET HA 1 20 PHE HA 5.298 2.377 8.086 3.213 2.984 3.370 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 10 MET HA 1 20 PHE QD 4.787 2.259 7.315 2.308 2.245 2.730 0.013 10 0 "[ . 1 . 2 . 3]" 1
108 1 10 MET HA 1 20 PHE QE 4.989 2.305 7.674 3.537 3.231 3.985 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 10 MET HB2 1 11 ALA H 4.123 2.105 6.141 4.230 4.142 4.332 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 10 MET HB2 1 20 PHE QD 4.452 2.181 6.552 4.679 4.416 5.049 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 10 MET HB2 1 20 PHE QE 4.198 2.123 6.273 4.832 4.340 5.193 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 10 MET HB2 1 21 LEU H 4.712 2.241 7.182 6.854 6.608 6.964 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 10 MET HB3 1 11 ALA H 4.132 2.107 6.157 3.812 3.668 3.927 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 10 MET HB3 1 20 PHE QE 4.516 2.196 6.836 3.138 2.617 3.497 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 10 MET HB3 1 21 LEU H 5.115 2.334 7.896 6.461 6.218 6.660 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 11 ALA H 1 20 PHE HA 4.503 2.193 6.812 3.628 3.463 3.741 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 11 ALA HA 1 12 LYS H 3.400 . 4.861 2.175 2.078 2.276 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 11 ALA MB 1 12 LYS H 4.016 2.081 5.951 2.852 2.620 3.137 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 11 ALA MB 1 19 TYR QD 4.725 2.244 7.206 3.539 3.249 3.703 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 11 ALA MB 1 19 TYR QE 4.472 2.186 6.758 2.174 2.163 2.183 0.023 22 0 "[ . 1 . 2 . 3]" 1
121 1 12 LYS H 1 13 THR H 4.739 2.247 7.104 4.275 4.017 4.400 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 12 LYS HA 1 13 THR H 3.985 2.073 5.896 2.184 2.139 2.219 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 12 LYS HA 1 17 GLN H 5.023 2.313 7.732 4.807 4.516 5.369 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 12 LYS HA 1 19 TYR H 4.569 2.208 6.930 3.213 2.927 3.770 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 12 LYS HA 1 19 TYR QD 4.508 2.194 6.821 4.781 4.346 5.623 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 12 LYS HA 1 19 TYR QE 4.675 2.233 7.118 4.854 4.340 5.728 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 12 LYS HB2 1 20 PHE QE 4.528 2.199 6.857 6.512 6.062 6.734 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 12 LYS HD2 1 13 THR H 4.619 2.220 7.019 6.191 5.775 6.502 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 12 LYS HD3 1 13 THR H 4.607 2.217 6.998 5.983 5.579 6.485 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 12 LYS HG2 1 13 THR H 4.304 2.147 6.460 4.699 4.375 5.057 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 12 LYS HG2 1 20 PHE QE 4.431 2.176 6.685 4.151 3.680 4.366 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 13 THR H 1 16 GLY H 4.750 2.250 7.250 4.387 4.196 4.688 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 13 THR H 1 17 GLN H 4.382 2.165 6.495 3.115 2.776 3.754 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 13 THR H 1 18 ARG HA 4.599 2.215 6.983 3.565 3.162 3.869 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 13 THR H 1 19 TYR QD 4.490 2.190 6.790 4.578 3.887 5.084 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 13 THR HA 1 14 SER H 4.585 2.212 6.958 2.253 2.207 2.293 0.005 8 0 "[ . 1 . 2 . 3]" 1
137 1 13 THR MG 1 14 SER H 4.677 2.233 7.121 3.891 2.618 4.142 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 13 THR MG 1 16 GLY H 4.678 2.233 7.122 4.656 2.896 5.033 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 13 THR MG 1 17 GLN H 4.570 2.208 6.931 3.692 2.207 4.179 0.002 4 0 "[ . 1 . 2 . 3]" 1
140 1 13 THR MG 1 19 TYR QD 4.301 2.146 6.455 3.266 2.953 4.231 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 13 THR MG 1 19 TYR QE 4.383 2.165 6.601 2.290 2.152 2.959 0.013 13 0 "[ . 1 . 2 . 3]" 1
142 1 13 THR MG 1 30 TRP HH2 3.980 2.072 5.888 5.199 5.143 5.252 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 13 THR MG 1 30 TRP HZ2 4.695 2.237 7.153 7.164 7.156 7.175 0.022 6 0 "[ . 1 . 2 . 3]" 1
144 1 13 THR MG 1 30 TRP HZ3 4.109 2.102 6.115 4.718 4.490 5.172 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 14 SER HA 1 15 SER H 4.508 2.194 6.822 3.399 3.372 3.428 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 16 GLY H 1 17 GLN H 4.133 2.108 6.022 2.266 2.183 2.428 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 16 GLY HA2 1 17 GLN H 4.361 2.160 6.562 2.863 2.722 3.025 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 16 GLY HA3 1 17 GLN H 4.357 2.159 6.555 3.499 3.411 3.559 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 17 GLN H 1 18 ARG H 4.706 2.309 7.172 4.139 4.012 4.268 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 17 GLN HA 1 18 ARG H 3.730 2.014 5.444 2.132 2.092 2.173 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 17 GLN HB2 1 18 ARG H 4.788 2.259 7.318 4.413 4.356 4.479 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 17 GLN HG2 1 18 ARG H 4.653 2.228 7.079 4.585 4.241 5.317 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 18 ARG HA 1 19 TYR H 4.652 2.227 7.077 2.219 2.209 2.241 0.018 17 0 "[ . 1 . 2 . 3]" 1
154 1 18 ARG HB2 1 19 TYR H 3.936 2.062 5.809 3.844 3.508 4.016 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 18 ARG HG2 1 19 TYR H 4.582 2.211 6.952 5.103 4.969 5.206 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 19 TYR HA 1 20 PHE H 4.068 2.093 6.044 2.177 2.092 2.249 0.001 18 0 "[ . 1 . 2 . 3]" 1
157 1 19 TYR HB2 1 20 PHE H 4.338 2.155 6.522 2.842 2.694 3.060 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 19 TYR HB3 1 20 PHE H 4.135 2.108 6.162 3.934 3.835 4.049 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 19 TYR QD 1 20 PHE H 4.381 2.165 6.598 3.686 3.483 3.872 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 19 TYR QD 1 21 LEU HB2 4.603 2.216 6.990 4.797 4.580 5.061 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 19 TYR QD 1 21 LEU MD1 4.791 2.259 7.322 5.255 4.905 5.527 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 19 TYR QD 1 21 LEU MD2 4.724 2.244 7.204 3.937 3.303 4.505 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 19 TYR QD 1 21 LEU HG 3.997 2.076 5.918 3.937 3.552 4.267 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 19 TYR QD 1 29 THR H 4.490 2.190 6.790 5.383 5.111 5.649 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 19 TYR QE 1 21 LEU HB2 4.404 2.170 6.638 5.284 5.013 5.535 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 19 TYR QE 1 21 LEU HB3 4.611 2.218 7.003 6.729 6.410 7.004 0.001 5 0 "[ . 1 . 2 . 3]" 1
167 1 19 TYR QE 1 21 LEU MD1 4.506 2.194 6.819 5.208 4.877 5.455 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 19 TYR QE 1 21 LEU MD2 4.557 2.206 6.909 4.924 4.406 5.409 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 19 TYR QE 1 21 LEU HG 3.946 2.065 5.828 4.261 3.854 4.641 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 20 PHE H 1 21 LEU H 4.821 2.317 7.376 4.207 4.162 4.241 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 20 PHE HA 1 21 LEU H 4.080 2.095 6.064 2.150 2.129 2.171 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 20 PHE HB2 1 21 LEU H 4.628 2.222 7.035 4.183 4.112 4.226 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 20 PHE HB3 1 21 LEU H 4.715 2.242 7.188 3.425 3.390 3.502 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 20 PHE QD 1 32 ASP HA 4.368 2.162 6.573 2.658 2.412 2.958 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 20 PHE QD 1 33 PRO HB2 4.727 2.245 7.210 6.060 5.815 6.256 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 20 PHE QD 1 34 ARG HD3 4.475 2.187 6.764 6.744 6.363 6.779 0.015 11 0 "[ . 1 . 2 . 3]" 1
177 1 20 PHE QE 1 32 ASP HA 4.143 2.110 6.177 2.205 2.103 2.538 0.008 26 0 "[ . 1 . 2 . 3]" 1
178 1 20 PHE QE 1 33 PRO HB2 4.770 2.255 7.286 6.844 6.581 6.981 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 20 PHE QE 1 34 ARG HD2 4.745 2.249 7.242 7.005 6.462 7.256 0.014 14 0 "[ . 1 . 2 . 3]" 1
180 1 20 PHE QE 1 34 ARG HD3 4.222 2.128 6.316 6.056 5.334 6.324 0.007 16 0 "[ . 1 . 2 . 3]" 1
181 1 21 LEU H 1 22 ASN H 5.074 2.325 7.347 4.570 4.554 4.592 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 21 LEU HA 1 22 ASN H 4.918 2.289 7.547 2.269 2.264 2.276 0.025 2 0 "[ . 1 . 2 . 3]" 1
183 1 21 LEU HA 1 28 THR HA 5.110 2.333 7.886 2.671 2.478 2.916 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 21 LEU HB2 1 23 HIS HD1 4.316 2.150 6.481 6.457 6.320 6.489 0.008 30 0 "[ . 1 . 2 . 3]" 1
185 1 21 LEU HB2 1 23 HIS HE1 4.499 2.192 6.807 6.032 5.865 6.106 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 21 LEU HB3 1 22 ASN H 4.325 2.152 6.497 3.220 3.042 3.301 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 21 LEU MD1 1 22 ASN H 4.605 2.216 6.993 4.220 4.030 4.400 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 21 LEU MD1 1 23 HIS HD1 4.664 2.230 7.097 4.598 4.288 4.774 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 21 LEU MD1 1 23 HIS HE1 4.292 2.144 6.440 4.022 3.687 4.124 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 21 LEU MD2 1 22 ASN H 4.654 2.228 7.080 3.119 2.965 3.274 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 21 LEU MD2 1 23 HIS HD1 4.738 2.247 7.229 6.932 6.531 7.105 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 21 LEU MD2 1 23 HIS HE1 4.444 2.180 6.709 6.669 6.314 6.718 0.009 29 0 "[ . 1 . 2 . 3]" 1
193 1 21 LEU HG 1 22 ASN H 4.257 2.136 6.378 5.189 5.044 5.284 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 21 LEU HG 1 23 HIS HE1 4.545 2.203 6.888 6.574 6.349 6.894 0.006 8 0 "[ . 1 . 2 . 3]" 1
195 1 22 ASN H 1 27 THR H 4.584 2.212 6.956 3.072 2.824 3.276 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 22 ASN H 1 28 THR HA 4.466 2.185 6.748 3.607 3.378 3.984 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 22 ASN HA 1 23 HIS H 4.030 2.084 5.976 2.201 2.172 2.243 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 22 ASN HB2 1 23 HIS H 4.740 2.248 7.232 4.388 4.333 4.437 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 22 ASN HB2 1 27 THR H 4.433 2.177 6.689 2.253 2.170 2.580 0.007 28 0 "[ . 1 . 2 . 3]" 1
200 1 22 ASN HB3 1 23 HIS H 4.860 2.275 7.445 3.863 3.801 3.948 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 23 HIS H 1 24 ILE H 4.291 2.144 6.225 2.535 2.480 2.592 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 23 HIS H 1 25 ASP H 4.746 2.249 7.242 4.255 4.075 4.461 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 23 HIS HA 1 24 ILE H 4.427 2.175 6.678 3.323 3.269 3.383 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 23 HIS HB2 1 24 ILE H 4.495 2.191 6.799 3.512 3.348 3.647 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 24 ILE H 1 25 ASP H 4.110 2.104 6.117 2.229 2.101 2.411 0.003 18 0 "[ . 1 . 2 . 3]" 1
206 1 24 ILE H 1 26 GLN H 4.547 2.203 6.741 3.460 3.290 3.650 . 0 0 "[ . 1 . 2 . 3]" 1
207 1 24 ILE H 1 27 THR H 4.718 2.243 7.193 5.035 4.846 5.229 . 0 0 "[ . 1 . 2 . 3]" 1
208 1 24 ILE HA 1 25 ASP H 4.276 2.141 6.412 3.543 3.499 3.571 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 24 ILE HB 1 25 ASP H 3.470 . 4.986 2.553 2.241 2.833 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 24 ILE MD 1 25 ASP H 4.888 2.282 7.494 4.458 4.227 4.675 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 24 ILE MG 1 25 ASP H 4.441 2.179 5.825 3.521 3.206 3.723 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 25 ASP H 1 26 GLN H 4.078 2.095 6.061 2.394 2.191 2.573 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 25 ASP H 1 27 THR H 4.488 2.190 6.787 3.928 3.640 4.455 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 25 ASP HA 1 26 GLN H 4.307 2.148 6.467 3.394 3.372 3.407 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 25 ASP HB2 1 26 GLN H 4.503 2.193 6.813 3.267 3.210 3.312 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 25 ASP HB2 1 27 THR MG 4.479 2.188 6.771 3.086 2.275 4.048 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 25 ASP HB3 1 26 GLN H 4.673 2.232 7.113 4.114 4.033 4.167 . 0 0 "[ . 1 . 2 . 3]" 1
218 1 25 ASP HB3 1 27 THR H 4.780 2.257 7.303 4.176 3.697 4.946 . 0 0 "[ . 1 . 2 . 3]" 1
219 1 25 ASP HB3 1 27 THR MG 4.491 2.190 6.792 2.874 2.330 3.721 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 26 GLN HA 1 27 THR H 3.970 2.070 5.870 2.749 2.443 2.903 . 0 0 "[ . 1 . 2 . 3]" 1
221 1 26 GLN HB2 1 27 THR H 4.473 2.186 6.760 4.607 4.514 4.646 . 0 0 "[ . 1 . 2 . 3]" 1
222 1 26 GLN HG2 1 27 THR H 4.650 2.227 7.074 4.704 4.404 4.879 . 0 0 "[ . 1 . 2 . 3]" 1
223 1 27 THR HA 1 28 THR H 3.641 . 5.288 2.232 2.188 2.266 . 0 0 "[ . 1 . 2 . 3]" 1
224 1 27 THR HB 1 28 THR H 3.772 2.024 5.520 3.107 2.660 4.103 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 27 THR MG 1 28 THR H 4.328 2.153 6.503 3.455 2.425 3.745 . 0 0 "[ . 1 . 2 . 3]" 1
226 1 28 THR HA 1 29 THR H 4.063 2.092 6.035 2.160 2.119 2.223 . 0 0 "[ . 1 . 2 . 3]" 1
227 1 28 THR HB 1 29 THR H 4.292 2.144 6.440 4.169 3.856 4.323 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 28 THR MG 1 29 THR H 4.748 2.249 7.246 2.865 2.467 3.174 . 0 0 "[ . 1 . 2 . 3]" 1
229 1 29 THR HA 1 30 TRP H 4.675 2.233 7.118 2.220 2.214 2.226 0.019 20 0 "[ . 1 . 2 . 3]" 1
230 1 29 THR HB 1 30 TRP H 5.149 2.342 7.956 4.325 4.176 4.443 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 29 THR MG 1 30 TRP H 4.597 2.215 6.979 2.934 2.631 3.176 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 30 TRP HA 1 31 GLN H 4.616 2.219 7.013 3.467 3.358 3.572 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 30 TRP HB2 1 31 GLN H 4.492 2.190 6.793 3.064 2.515 3.508 . 0 0 "[ . 1 . 2 . 3]" 1
234 1 30 TRP HB3 1 31 GLN H 4.378 2.164 6.592 3.554 2.960 3.869 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 31 GLN H 1 32 ASP H 4.905 2.286 7.525 4.503 4.365 4.578 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 31 GLN HA 1 32 ASP H 3.190 . 4.490 2.195 2.099 2.298 . 0 0 "[ . 1 . 2 . 3]" 1
237 1 32 ASP HA 1 33 PRO HD2 1.750 . 2.250 1.893 1.755 2.015 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 32 ASP HB2 1 33 PRO HD2 3.570 . 5.163 4.128 3.987 4.373 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 33 PRO HA 1 34 ARG H 4.325 2.152 6.499 3.457 3.419 3.529 . 0 0 "[ . 1 . 2 . 3]" 1
240 1 34 ARG H 1 35 LYS H 4.076 2.132 6.057 2.348 2.127 2.677 0.005 14 0 "[ . 1 . 2 . 3]" 1
241 1 34 ARG HE 1 35 LYS H 5.327 2.383 8.271 5.005 3.656 7.079 . 0 0 "[ . 1 . 2 . 3]" 1
242 1 35 LYS H 1 36 ALA H 2.824 . 3.842 2.360 2.071 3.072 . 0 0 "[ . 1 . 2 . 3]" 1
243 1 35 LYS HA 1 36 ALA H 4.039 2.086 5.993 3.422 3.347 3.587 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 35 LYS HB2 1 36 ALA H 4.352 2.158 6.545 3.719 2.149 4.307 0.009 11 0 "[ . 1 . 2 . 3]" 1
245 1 35 LYS HG2 1 36 ALA H 4.158 2.113 6.203 4.297 2.723 5.627 . 0 0 "[ . 1 . 2 . 3]" 1
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