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# Dih PK Phase PN Atom1 Atom2 Atom3 Atom4 A1 A2 A3 A4 T1 T2 T3 T4
1 1.000 0.00 1.0 :1@O :1@C :2@N :2@H 13 12 14 15 O C N H
E 2 1.250 3.14 2.0 :1@O :1@C :2@N :2@H 13 12 14 15 O C N H
3 0.000 0.00 2.0 :1@C :2@N :2@CA :2@HA 12 14 16 17 C N CT H1
4 0.078 0.00 3.0 :1@HB3 :1@CB :1@CA :1@C 9 7 5 12 H1 CT CT C
5 0.083 0.00 3.0 :1@HB3 :1@CB :1@OG :1@HG 9 7 10 11 H1 CT OH HO
6 0.078 0.00 3.0 :1@HB2 :1@CB :1@CA :1@C 8 7 5 12 H1 CT CT C
7 0.083 0.00 3.0 :1@HB2 :1@CB :1@OG :1@HG 8 7 10 11 H1 CT OH HO
8 0.078 0.00 3.0 :1@HA :1@CA :1@CB :1@HB2 6 5 7 8 HP CT CT H1
9 0.078 0.00 3.0 :1@HA :1@CA :1@CB :1@HB3 6 5 7 9 HP CT CT H1
10 0.078 0.00 3.0 :1@HA :1@CA :1@CB :1@OG 6 5 7 10 HP CT CT OH
11 0.000 0.00 2.0 :1@HA :1@CA :1@C :1@O 6 5 12 13 HP CT C O
12 0.000 0.00 2.0 :1@HA :1@CA :1@C :2@N 6 5 12 14 HP CT C N
13 0.083 0.00 3.0 :1@CA :1@CB :1@OG :1@HG 5 7 10 11 CT CT OH HO
14 1.250 3.14 2.0 :1@CA :1@C :2@N :2@H 5 12 14 15 CT C N H
15 0.078 0.00 3.0 :1@H3 :1@N :1@CA :1@HA 4 1 5 6 H N3 CT HP
16 0.078 0.00 3.0 :1@H3 :1@N :1@CA :1@CB 4 1 5 7 H N3 CT CT
17 0.078 0.00 3.0 :1@H3 :1@N :1@CA :1@C 4 1 5 12 H N3 CT C
18 0.078 0.00 3.0 :1@H2 :1@N :1@CA :1@HA 3 1 5 6 H N3 CT HP
19 0.078 0.00 3.0 :1@H2 :1@N :1@CA :1@CB 3 1 5 7 H N3 CT CT
20 0.078 0.00 3.0 :1@H2 :1@N :1@CA :1@C 3 1 5 12 H N3 CT C
21 0.078 0.00 3.0 :1@H1 :1@N :1@CA :1@HA 2 1 5 6 H N3 CT HP
22 0.078 0.00 3.0 :1@H1 :1@N :1@CA :1@CB 2 1 5 7 H N3 CT CT
23 0.078 0.00 3.0 :1@H1 :1@N :1@CA :1@C 2 1 5 12 H N3 CT C
24 0.078 0.00 3.0 :1@N :1@CA :1@CB :1@HB2 1 5 7 8 N3 CT CT H1
25 0.078 0.00 3.0 :1@N :1@CA :1@CB :1@HB3 1 5 7 9 N3 CT CT H1
B 413 0.500 3.14 2.0 :1@C :2@CA :2@N :2@H 12 16 14 15 C CT N H
444 1.250 3.14 2.0 :1@O :1@C :2@N :2@CA 13 12 14 16 O C N CT
445 0.265 0.00 1.0 :1@C :2@N :2@CA :2@CB 12 14 16 18 C N CT CT
E 446 0.075 3.14 3.0 :1@C :2@N :2@CA :2@CB 12 14 16 18 C N CT CT
E 447 0.250 3.14 4.0 :1@C :2@N :2@CA :2@CB 12 14 16 18 C N CT CT
448 0.100 3.14 2.0 :1@C :2@N :2@CA :2@C 12 14 16 36 C N CT C
449 0.078 0.00 3.0 :1@OG :1@CB :1@CA :1@C 10 7 5 12 OH CT CT C
450 0.000 0.00 2.0 :1@CB :1@CA :1@C :1@O 7 5 12 13 CT CT C O
451 0.035 0.00 2.0 :1@CB :1@CA :1@C :2@N 7 5 12 14 CT CT C N
E 452 0.050 0.00 4.0 :1@CB :1@CA :1@C :2@N 7 5 12 14 CT CT C N
453 1.250 3.14 2.0 :1@CA :1@C :2@N :2@CA 5 12 14 16 CT C N CT
454 0.078 0.00 3.0 :1@N :1@CA :1@CB :1@OG 1 5 7 10 N3 CT CT OH
455 0.000 0.00 2.0 :1@N :1@CA :1@C :1@O 1 5 12 13 N3 CT C O
456 0.000 0.00 2.0 :1@N :1@CA :1@C :2@N 1 5 12 14 N3 CT C N
B 714 5.250 3.14 2.0 :1@CA :2@N :1@C :1@O 5 14 12 13 CT N C O
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