COMMENT Amino acid library with coordinates and energy parameters corre-
sponding to the ECEPP force field. This library contains all atoms
including hydrogens as well as pseudoatoms. Modified from Thomas
Schaumann's (FANTOM) library PEC.FM.
April 1988, Martin Billeter
Modified from Martin Billeter's (ELLIPSOID) library ECEPP.ALL, in
order to incorporate the pseudoatoms of methyl groups into the unit
PRECEDING the methyl group (since these pseudo atoms stay when the
methyl protons are rotated).
September 1988, Peter G"untert
CHI32 of ASN, CHI42 of GLN, CHI5, CHI61 and CHI62 of ARG and ARG+
eliminated. With respect to the old definitions these angles were
fixed at the following positions: CHI32 = CHI42 = 0, CHI5 = CHI61
CHI62 = 180 degrees.
July 1990, Peter G"untert
ATOMTYPES entry added to define van der Waals radii, hydrogen
bond capabilities and heavy atoms.
December 1990, Peter G"untert
DNA/RNA entries added. Only data required by DIANA is set correctly.
Torsion angles for backbone, sugars, glycosidic bond and C2'-O2'.
Choice for B-DNA (P = 162, NUMAX = 40.0):
backbone: ALPHA= -60.0, BETA= 174.0, GAMMA= 52.0,
EPSI =-172.0, ZETA=-113.5.
base: CHI =-112.5, CHI2= -42.0.
RNA: HOXI rotates about C2'-O2'.
January 1994, Martin Billeter
Linker residues PL, NL, LL, LL2, LL5, LP, LN added.
February 1995, Peter G"untert
New pseudoatoms QD and QE in PHE and TYR. Pseudoatoms QD, QE and QR
in PHE and TYR moved to the preceding unit. Linkers updated.
Definition of NU1 changed from C3' to H2'.
April 1995, Peter G"untert
Angle definitions in the sugar ring of DNA/RNA changed. The ring
is cut at the C4'-O4' bond, and its conformation is defined by the
three angles DELTA (= NU3 + 120), NU2 and NU1.
NUi = NUmax*cos(P+144*(i-2))
Juni 1996, Peter G"untert
Last column of ATOMTYPES changed to element number, or 0 for pseudo
atoms.
October 1996, Peter G"untert
New linker residues PLM, NLM, LLM, LLM2, LLM5, LPM, LNM, and LGLY for
torsion angle dynamics. They differ from the corresponding "normal"
linkers in that they have only one torsion angle but additional
pseudo atoms. LGLY is a GLY residue with all atoms turned into
pseudo atoms.
November 1996, Peter G"untert
Statistics of expected chemical shift values (by Daniel Braun) added
as CSTABLE.
January 1997, Christian Mumenthaler
Number of torsion angles reduced to one in the linker residues
PL, NL, LL, LL2, LL5, LP, LN.
February 1997, Peter G"untert
Statistics of expected chemical shift values corrected.
February 1997, Daniel Braun
Karplus curve definitions added as KARPLUS.
March 1997, Peter G"untert
Karplus curves for PHI in proteins updated according to Wang & Bax,
JACS 118, 2483-2494 (1996).
June 1997, Peter G"untert
Karplus curve for J(HA,N) corrected (wrong sign of middle term).
November 1999, Peter G"untert
ATOMTYPES 19
1 PSEUD -10.00 0 0
2 H_ALI 1.00 0 1
3 H_AMI 0.95 1 1
4 H_ARO 1.00 0 1
5 H_SUL 1.00 0 1
6 H_OXY 1.00 1 1
7 C_ALI 1.40 0 6
8 C_BYL 1.40 0 6
9 C_ARO 1.35 0 6
10 C_VIN 1.40 0 6
11 N_AMI 1.30 -1 7
12 N_AMO 1.30 0 7
13 O_BYL 1.20 -1 8
14 O_HYD 1.20 -1 8
15 O_EST 1.20 -1 8
16 S_OXY 1.60 0 16
17 S_RED 1.60 0 16
18 P_ALI 1.60 0 15
19 Z_SUL 0.74 0 1
STARTGRP NH2 0 3 1 1 0
1 HN2 H_AMI 0 3.2103 -0.3798 0.4701 0.8142 2 0 0 0 0
2 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 3 0 0 0
3 HN1 H_AMI 0 3.2103 -0.3798 -0.9402 0.0000 2 0 0 0 0
STARTGRP NH3+ 0 4 1 2 0
1 HN2 H_AMI 0 5.2043 -0.3380 0.4780 0.8279 3 0 0 0 0
2 HN3 H_AMI 0 5.2043 -0.3380 0.4780 -0.8279 3 0 0 0 0
3 N N_AMO 2 -6.4912 0.0000 0.0000 0.0000 1 2 4 0 0
4 HN1 H_AMI 0 5.2043 -0.3380 -0.9560 0.0000 3 0 0 0 0
HEADRES COCH3 1 7 1 6 0
1 ACYL 0 0 0.0000 1 4 5 7 0
1 H11 H_ALI 0 0.3677 -2.6331 -1.9640 0.0000 4 0 0 0 0
2 H12 H_ALI 0 0.3677 -2.4719 -0.4310 0.8900 4 0 0 0 0
3 H13 H_ALI 0 0.3677 -2.4719 -0.4310 -0.8900 4 0 0 0 0
4 C1 C_ALI 3 -2.3476 -2.1643 -0.9800 0.0000 1 2 3 5 0
5 C C_BYL 2 8.2731 -0.6824 -1.1357 0.0000 4 6 7 0 0
6 O O_BYL 2 -7.0286 -0.1723 -2.2550 0.0000 5 0 0 0 0
7 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 5 0 0 0 0
HEADRES NCOH 0 4 1 3 0
1 H H_ARO 0 -0.9051 1.7320 -0.8281 0.0000 2 0 0 0 0
2 C C_BYL 2 7.8347 -0.6901 -1.1486 0.0000 1 3 4 0 0
3 O O_BYL 2 -6.9296 -0.1583 -2.2687 0.0000 2 0 0 0 0
4 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 2 0 0 0 0
RESIDUE ALA 4 14 3 13
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 12 0
3 CHI1 1 3 1.3500 3 5 8 9 11
4 PSI 0 0 0.0000 3 5 12 14 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 8 12 0
6 HA H_ALI 0 0.3677 1.7849 -0.4925 0.9140 5 0 0 0 0
7 QB PSEUD 0 0.0000 2.0850 -0.9858 -1.4878 0 0 0 0 0
8 CB C_ALI 3 -1.6546 1.9637 -0.7966 -1.2023 5 9 10 11 0
9 HB1 H_ALI 0 0.7354 3.0537 -0.7963 -1.2019 8 0 0 0 7
10 HB2 H_ALI 0 0.7354 1.6006 -1.8224 -1.1392 8 0 0 0 7
11 HB3 H_ALI 0 0.7354 1.6006 -0.3386 -2.1223 8 0 0 0 7
12 C C_BYL 2 8.2024 1.9587 1.4440 0.0000 5 13 14 0 0
13 O O_BYL 2 -7.0004 1.1648 2.3835 0.0000 12 0 0 0 0
14 N N_AMI 2 -6.4912 3.2772 1.5756 0.0000 12 0 0 0 0
RESIDUE ARG 7 32 3 31
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 30 0
3 CHI1 1 3 1.3500 3 5 7 11 29
4 CHI2 1 3 1.3500 5 7 11 15 29
5 CHI3 1 3 1.3500 7 11 15 19 29
6 CHI4 0 0 0.0000 11 15 19 21 29
7 PSI 0 0 0.0000 3 5 30 32 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 30 0
6 HA H_ALI 0 0.3677 1.7317 -0.5213 0.9158 5 0 0 0 0
7 CB C_ALI 3 -0.5515 2.0038 -0.7402 -1.2205 5 8 9 11 0
8 HB2 H_ALI 0 0.2687 1.6375 -1.7668 -1.2235 7 0 0 0 10
9 HB3 H_ALI 0 0.2687 1.6375 -0.2685 -2.1323 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6375 -1.0177 -1.6779 0 0 0 0 0
11 CG C_ALI 3 -0.5515 3.5338 -0.7388 -1.2182 7 12 13 15 0
12 HG2 H_ALI 0 0.5515 3.9001 0.2878 -1.2152 11 0 0 0 14
13 HG3 H_ALI 0 0.5515 3.9001 -1.2106 -0.3064 11 0 0 0 14
14 QG PSEUD 0 0.0000 3.9001 -0.4614 -0.7608 0 0 0 0 0
15 CD C_ALI 3 2.2062 4.0846 -1.4791 -2.4387 11 16 17 19 0
16 HD2 H_ALI 0 0.1980 3.7230 -2.5073 -2.4444 15 0 0 0 18
17 HD3 H_ALI 0 0.1980 3.7230 -1.0090 -3.3532 15 0 0 0 18
18 QD PSEUD 0 0.0000 3.7230 -1.7581 -2.8988 0 0 0 0 0
19 NE N_AMI 2 -5.4589 5.5643 -1.4643 -2.4144 15 20 21 0 0
20 HE H_AMI 0 4.1861 6.0160 -1.0017 -1.6515 19 0 0 0 0
21 CZ C_VIN 2 10.5783 6.3367 -2.0321 -3.3506 19 22 26 0 0
22 NH1 N_AMO 2 -7.0852 7.6712 -1.9691 -3.2468 21 23 24 0 0
23 HH11 H_AMI 0 5.1195 8.2477 -2.3929 -3.9454 22 0 0 0 25
24 HH12 H_AMI 0 5.1195 8.0907 -1.4983 -2.4706 22 0 0 0 25
25 QH1 PSEUD 0 0.0000 8.1692 -1.9456 -3.2080 0 0 0 0 0
26 NH2 N_AMO 2 -7.0852 5.7747 -2.6630 -4.3906 21 27 28 0 0
27 HH21 H_AMI 0 5.1195 6.3512 -3.0868 -5.0893 26 0 0 0 29
28 HH22 H_AMI 0 5.1195 4.7788 -2.7101 -4.4681 26 0 0 0 29
29 QH2 PSEUD 0 0.0000 5.5650 -2.8985 -4.7787 0 0 0 0 0
30 C C_BYL 2 8.2024 1.9838 1.4350 0.0000 5 31 32 0 0
31 O O_BYL 2 -7.0004 1.2064 2.3881 0.0000 30 0 0 0 0
32 N N_AMI 2 -6.4912 3.3043 1.5436 0.0000 30 0 0 0 0
RESIDUE ARG+ 7 32 3 31
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 30 0
3 CHI1 1 3 1.3500 3 5 7 11 29
4 CHI2 1 3 1.3500 5 7 11 15 29
5 CHI3 1 3 1.3500 7 11 15 19 29
6 CHI4 0 0 0.0000 11 15 19 21 29
7 PSI 0 0 0.0000 3 5 30 32 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 30 0
6 HA H_ALI 0 0.3677 1.7317 -0.5213 0.9158 5 0 0 0 0
7 CB C_ALI 3 -0.5515 2.0038 -0.7402 -1.2205 5 8 9 11 0
8 HB2 H_ALI 0 0.2687 1.6375 -1.7668 -1.2235 7 0 0 0 10
9 HB3 H_ALI 0 0.2687 1.6375 -0.2685 -2.1323 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6375 -1.0177 -1.6779 0 0 0 0 0
11 CG C_ALI 3 -0.5515 3.5338 -0.7388 -1.2182 7 12 13 15 0
12 HG2 H_ALI 0 0.5515 3.9001 0.2878 -1.2152 11 0 0 0 14
13 HG3 H_ALI 0 0.5515 3.9001 -1.2106 -0.3064 11 0 0 0 14
14 QG PSEUD 0 0.0000 3.9001 -0.4614 -0.7608 0 0 0 0 0
15 CD C_ALI 3 2.2062 4.0846 -1.4791 -2.4387 11 16 17 19 0
16 HD2 H_ALI 0 0.1980 3.7230 -2.5073 -2.4444 15 0 0 0 18
17 HD3 H_ALI 0 0.1980 3.7230 -1.0090 -3.3532 15 0 0 0 18
18 QD PSEUD 0 0.0000 3.7230 -1.7581 -2.8988 0 0 0 0 0
19 NE N_AMI 2 -5.4589 5.5643 -1.4643 -2.4144 15 20 21 0 0
20 HE H_AMI 0 4.1861 6.0160 -1.0017 -1.6515 19 0 0 0 0
21 CZ C_VIN 2 10.5783 6.3367 -2.0321 -3.3506 19 22 26 0 0
22 NH1 N_AMO 2 -7.0852 7.6712 -1.9691 -3.2468 21 23 24 0 0
23 HH11 H_AMI 0 5.1195 8.2477 -2.3929 -3.9454 22 0 0 0 25
24 HH12 H_AMI 0 5.1195 8.0907 -1.4983 -2.4706 22 0 0 0 25
25 QH1 PSEUD 0 0.0000 8.1692 -1.9456 -3.2080 0 0 0 0 0
26 NH2 N_AMO 2 -7.0852 5.7747 -2.6630 -4.3906 21 27 28 0 0
27 HH21 H_AMI 0 5.1195 6.3512 -3.0868 -5.0893 26 0 0 0 29
28 HH22 H_AMI 0 5.1195 4.7788 -2.7101 -4.4681 26 0 0 0 29
29 QH2 PSEUD 0 0.0000 5.5650 -2.8985 -4.7787 0 0 0 0 0
30 C C_BYL 2 8.2024 1.9838 1.4350 0.0000 5 31 32 0 0
31 O O_BYL 2 -7.0004 1.2064 2.3881 0.0000 30 0 0 0 0
32 N N_AMI 2 -6.4912 3.3043 1.5436 0.0000 30 0 0 0 0
RESIDUE ASN 5 19 3 18
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 17 0
3 CHI1 1 3 1.3500 3 5 7 11 16
4 CHI2 0 0 0.0000 5 7 11 12 16
5 PSI 0 0 0.0000 3 5 17 19 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 17 0
6 HA H_ALI 0 0.3677 1.7394 -0.5422 0.9011 5 0 0 0 0
7 CB C_ALI 3 -2.1920 2.0038 -0.6938 -1.2474 5 8 9 11 0
8 HB2 H_ALI 0 1.0041 1.6375 -1.7196 -1.2891 7 0 0 0 10
9 HB3 H_ALI 0 1.0041 1.6375 -0.1881 -2.1409 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6375 -0.9538 -1.7150 0 0 0 0 0
11 CG C_BYL 2 8.3721 3.5338 -0.6925 -1.2451 7 12 13 0 0
12 OD1 O_BYL 2 -6.8307 4.1821 -1.1949 -2.1483 11 0 0 0 0
13 ND2 N_AMI 2 -8.1034 4.0726 -0.1015 -0.1825 11 14 15 0 0
14 HD21 H_AMI 0 3.6487 3.4834 0.2913 0.5236 13 0 0 0 16
15 HD22 H_AMI 0 3.6487 5.0670 -0.0498 -0.0896 13 0 0 0 16
16 QD2 PSEUD 0 0.0000 4.2752 0.1208 0.2170 0 0 0 0 0
17 C C_BYL 2 8.2024 1.9587 1.4440 0.0000 5 18 19 0 0
18 O O_BYL 2 -7.0004 1.1648 2.3835 0.0000 17 0 0 0 0
19 N N_AMI 2 -6.4912 3.2772 1.5756 0.0000 17 0 0 0 0
RESIDUE ASP 6 17 3 16
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 15 0
3 CHI1 1 3 1.3500 3 5 7 11 14
4 CHI2 0 0 0.0000 5 7 11 12 14
5 CHI32 -1 2 4.0000 7 11 13 14 14
6 PSI 0 0 0.0000 3 5 15 17 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 15 0
6 HA H_ALI 0 0.3677 1.7394 -0.5422 0.9011 5 0 0 0 0
7 CB C_ALI 3 -1.8243 2.0038 -0.6938 -1.2474 5 8 9 11 0
8 HB2 H_ALI 0 1.1031 1.6190 -1.7132 -1.2776 7 0 0 0 10
9 HB3 H_ALI 0 1.1031 1.6190 -0.1818 -2.1294 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6190 -0.9475 -1.7035 0 0 0 0 0
11 CG C_BYL 2 9.1075 3.5302 -0.7444 -1.3384 7 12 13 0 0
12 OD1 O_BYL 2 -6.5620 4.0951 -1.2810 -2.3031 11 0 0 0 0
13 OD2 O_HYD 2 -6.3781 4.1537 -0.1955 -0.3514 11 14 0 0 0
14 HD2 H_OXY 0 4.0022 5.1416 -0.2707 -0.4866 13 0 0 0 0
15 C C_BYL 2 8.2024 1.9587 1.4440 0.0000 5 16 17 0 0
16 O O_BYL 2 -7.0004 1.1648 2.3835 0.0000 15 0 0 0 0
17 N N_AMI 2 -6.4912 3.2772 1.5756 0.0000 15 0 0 0 0
RESIDUE ASP- 5 16 3 15
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 14 0
3 CHI1 1 3 1.3500 3 5 7 11 13
4 CHI2 0 0 0.0000 5 7 11 12 13
5 PSI 0 0 0.0000 3 5 14 16 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 -1.0904 1.4530 0.0000 0.0000 3 6 7 14 0
6 HA H_ALI 0 0.4384 1.7394 -0.5422 0.9011 5 0 0 0 0
7 CB C_ALI 3 -3.0971 2.0038 -0.6938 -1.2474 5 8 9 11 0
8 HB2 H_ALI 0 -0.3677 1.6190 -1.7132 -1.2776 7 0 0 0 10
9 HB3 H_ALI 0 -0.3677 1.6190 -0.1818 -2.1294 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6190 -0.9475 -1.7035 0 0 0 0 0
11 CG C_BYL 2 9.1075 3.5302 -0.7444 -1.3384 7 12 13 0 0
12 OD1 O_BYL 2 -10.3803 4.0206 -1.3033 -2.3432 11 0 0 0 0
13 OD2 O_BYL 2 -10.3803 4.1722 -0.2231 -0.4011 11 0 0 0 0
14 C C_BYL 2 8.2024 1.9587 1.4440 0.0000 5 15 16 0 0
15 O O_BYL 2 -7.0004 1.1648 2.3835 0.0000 14 0 0 0 0
16 N N_AMI 2 -6.4912 3.2772 1.5756 0.0000 14 0 0 0 0
RESIDUE CYS 5 15 3 14
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 13 0
3 CHI1 1 3 1.3500 3 5 7 11 12
4 CHI2 1 3 0.7500 5 7 11 12 12
5 PSI 0 0 0.0000 3 5 13 15 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 13 0
6 HA H_ALI 0 0.3677 1.7661 -0.5112 0.9103 5 0 0 0 0
7 CB C_ALI 3 -1.9092 2.0187 -0.7882 -1.1831 5 8 9 11 0
8 HB2 H_ALI 0 1.0041 1.6627 -1.8178 -1.1483 7 0 0 0 10
9 HB3 H_ALI 0 1.0041 1.6627 -0.3594 -2.1199 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6627 -1.0886 -1.6341 0 0 0 0 0
11 SG S_RED 3 0.2687 3.8479 -0.7581 -1.1379 7 12 0 0 0
12 HG H_SUL 0 0.1838 4.0261 -1.4888 -2.2348 11 0 0 0 0
13 C C_BYL 2 8.2024 1.9334 1.4526 0.0000 5 14 15 0 0
14 O O_BYL 2 -7.0004 1.1232 2.3781 0.0000 13 0 0 0 0
15 N N_AMI 2 -6.4912 3.2494 1.6072 0.0000 13 0 0 0 0
RESIDUE CYS- 4 14 3 13
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 12 0
3 CHI1 1 3 1.3500 3 5 7 11 11
5 PSI 0 0 0.0000 3 5 12 14 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 13 0
6 HA H_ALI 0 0.3677 1.7661 -0.5112 0.9103 5 0 0 0 0
7 CB C_ALI 3 -1.9092 2.0187 -0.7882 -1.1831 5 8 9 11 0
8 HB2 H_ALI 0 1.0041 1.6627 -1.8178 -1.1483 7 0 0 0 10
9 HB3 H_ALI 0 1.0041 1.6627 -0.3594 -2.1199 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6627 -1.0886 -1.6341 0 0 0 0 0
11 SG S_RED 3 0.2687 3.8479 -0.7581 -1.1379 7 12 0 0 0
12 C C_BYL 2 8.2024 1.9334 1.4526 0.0000 5 14 15 0 0
13 O O_BYL 2 -7.0004 1.1232 2.3781 0.0000 13 0 0 0 0
14 N N_AMI 2 -6.4912 3.2494 1.6072 0.0000 13 0 0 0 0
RESIDUE CYSZ 5 15 3 14
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 13 0
3 CHI1 1 3 1.3500 3 5 7 11 12
4 CHI2 1 3 0.7500 5 7 11 12 12
5 PSI 0 0 0.0000 3 5 13 15 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 13 0
6 HA H_ALI 0 0.3677 1.7661 -0.5112 0.9103 5 0 0 0 0
7 CB C_ALI 3 -1.9092 2.0187 -0.7882 -1.1831 5 8 9 11 0
8 HB2 H_ALI 0 1.0041 1.6627 -1.8178 -1.1483 7 0 0 0 10
9 HB3 H_ALI 0 1.0041 1.6627 -0.3594 -2.1199 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6627 -1.0886 -1.6341 0 0 0 0 0
11 SG S_RED 3 0.2687 3.8479 -0.7581 -1.1379 7 12 0 0 0
12 ZN Z_SUL 0 0.1838 4.1561 -2.0271 -3.0348 11 0 0 0 0
13 C C_BYL 2 8.2024 1.9334 1.4526 0.0000 5 14 15 0 0
14 O O_BYL 2 -7.0004 1.1232 2.3781 0.0000 13 0 0 0 0
15 N N_AMI 2 -6.4912 3.2494 1.6072 0.0000 13 0 0 0 0
RESIDUE CYSS 4 14 3 13
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 12 0
3 CHI1 1 3 1.3500 3 5 7 11 11
4 PSI 0 0 0.0000 3 5 12 14 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 12 0
6 HA H_ALI 0 0.3677 1.7661 -0.5112 0.9103 5 0 0 0 0
7 CB C_ALI 3 -1.6405 2.0187 -0.7882 -1.1831 5 8 9 11 0
8 HB2 H_ALI 0 1.0041 1.6404 -1.8093 -1.1355 7 0 0 0 10
9 HB3 H_ALI 0 1.0041 1.6404 -0.3509 -2.1071 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6404 -1.0801 -1.6213 0 0 0 0 0
11 SG S_OXY 3 0.1838 3.8460 -0.8430 -1.2654 7 0 0 0 0
12 C C_BYL 2 8.2024 1.9334 1.4526 0.0000 5 13 14 0 0
13 O O_BYL 2 -7.0004 1.1232 2.3781 0.0000 12 0 0 0 0
14 N N_AMI 2 -6.4912 3.2494 1.6072 0.0000 12 0 0 0 0
RESIDUE GLN 6 23 3 22
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 21 0
3 CHI1 1 3 1.3500 3 5 7 11 20
4 CHI2 1 3 1.3500 5 7 11 15 20
5 CHI3 0 0 0.0000 7 11 15 16 20
6 PSI 0 0 0.0000 3 5 21 23 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 21 0
6 HA H_ALI 0 0.3677 1.7427 -0.5017 0.9233 5 0 0 0 0
7 CB C_ALI 3 -0.5374 2.0013 -0.7874 -1.1917 5 8 9 11 0
8 HB2 H_ALI 0 0.3677 1.6341 -1.8130 -1.1545 7 0 0 0 10
9 HB3 H_ALI 0 0.3677 1.6341 -0.3510 -2.1206 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6341 -1.0820 -1.6375 0 0 0 0 0
11 CG C_ALI 3 -2.0082 3.5313 -0.7874 -1.1917 7 12 13 15 0
12 HG2 H_ALI 0 0.9051 3.8985 0.2382 -1.2290 11 0 0 0 14
13 HG3 H_ALI 0 0.9051 3.8985 -1.2239 -0.2629 11 0 0 0 14
14 QG PSEUD 0 0.0000 3.8985 -0.4928 -0.7459 0 0 0 0 0
15 CD C_BYL 2 8.5701 4.0796 -1.5749 -2.3835 11 16 17 0 0
16 OE1 O_BYL 2 -6.9155 5.2772 -1.7032 -2.5777 15 0 0 0 0
17 NE2 N_AMI 2 -7.8347 3.1391 -2.0933 -3.1681 15 18 19 0 0
18 HE21 H_AMI 0 3.3658 2.1732 -1.9506 -2.9521 17 0 0 0 20
19 HE22 H_AMI 0 3.3658 3.3980 -2.6258 -3.9740 17 0 0 0 20
20 QE2 PSEUD 0 0.0000 2.7856 -2.2882 -3.4631 0 0 0 0 0
21 C C_BYL 2 8.2024 1.9838 1.4350 0.0000 5 22 23 0 0
22 O O_BYL 2 -7.0004 1.2064 2.3882 0.0000 21 0 0 0 0
23 N N_AMI 2 -6.4912 3.3043 1.5436 0.0000 21 0 0 0 0
RESIDUE GLU 7 21 3 20
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 19 0
3 CHI1 1 3 1.3500 3 5 7 11 18
4 CHI2 1 3 1.3500 5 7 11 15 18
5 CHI3 0 0 0.0000 7 11 15 16 18
6 CHI42 -1 2 4.0000 11 15 17 18 18
7 PSI 0 0 0.0000 3 5 19 21 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 19 0
6 HA H_ALI 0 0.3677 1.7427 -0.5017 0.9233 5 0 0 0 0
7 CB C_ALI 3 -0.5515 2.0013 -0.7874 -1.1917 5 8 9 11 0
8 HB2 H_ALI 0 0.5515 1.6341 -1.8130 -1.1545 7 0 0 0 10
9 HB3 H_ALI 0 0.5515 1.6341 -0.3510 -2.1206 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6341 -1.0820 -1.6375 0 0 0 0 0
11 CG C_ALI 3 -2.0082 3.5313 -0.7874 -1.1917 7 12 13 15 0
12 HG2 H_ALI 0 1.0041 3.8985 0.2382 -1.2290 11 0 0 0 14
13 HG3 H_ALI 0 1.0041 3.8985 -1.2239 -0.2629 11 0 0 0 14
14 QG PSEUD 0 0.0000 3.8985 -0.4928 -0.7459 0 0 0 0 0
15 CD C_BYL 2 9.1075 4.0796 -1.5749 -2.3835 11 16 17 0 0
16 OE1 O_BYL 2 -6.5620 5.3043 -1.6818 -2.5453 15 0 0 0 0
17 OE2 O_HYD 2 -6.3781 3.1835 -2.0873 -3.1571 15 18 0 0 0
18 HE2 H_OXY 0 3.8325 3.6219 -2.5827 -3.9070 17 0 0 0 0
19 C C_BYL 2 8.2024 1.9838 1.4350 0.0000 5 20 21 0 0
20 O O_BYL 2 -7.0004 1.2064 2.3882 0.0000 19 0 0 0 0
21 N N_AMI 2 -6.4912 3.3043 1.5436 0.0000 19 0 0 0 0
RESIDUE GLU- 6 20 3 19
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 18 0
3 CHI1 1 3 1.3500 3 5 7 11 17
4 CHI2 1 3 1.3500 5 7 11 15 17
5 CHI3 0 0 0.0000 7 11 15 16 17
6 PSI 0 0 0.0000 3 5 18 20 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 18 0
6 HA H_ALI 0 0.3677 1.7427 -0.5017 0.9233 5 0 0 0 0
7 CB C_ALI 3 -2.1779 2.0013 -0.7874 -1.1917 5 8 9 11 0
8 HB2 H_ALI 0 0.3677 1.6341 -1.8130 -1.1545 7 0 0 0 10
9 HB3 H_ALI 0 0.3677 1.6341 -0.3510 -2.1206 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6341 -1.0820 -1.6375 0 0 0 0 0
11 CG C_ALI 3 -3.0971 3.5313 -0.7874 -1.1917 7 12 13 15 0
12 HG2 H_ALI 0 -0.7354 3.8985 0.2382 -1.2290 11 0 0 0 14
13 HG3 H_ALI 0 -0.7354 3.8985 -1.2239 -0.2629 11 0 0 0 14
14 QG PSEUD 0 0.0000 3.8985 -0.4928 -0.7459 0 0 0 0 0
15 CD C_BYL 2 9.1075 4.0796 -1.5749 -2.3835 11 16 17 0 0
16 OE1 O_BYL 2 -10.3803 5.3227 -1.6469 -2.4925 15 0 0 0 0
17 OE2 O_BYL 2 -10.3803 3.2432 -2.0870 -3.1585 15 0 0 0 0
18 C C_BYL 2 8.2024 1.9838 1.4350 0.0000 5 19 20 0 0
19 O O_BYL 2 -7.0004 1.2064 2.3882 0.0000 18 0 0 0 0
20 N N_AMI 2 -6.4912 3.3043 1.5436 0.0000 18 0 0 0 0
RESIDUE GLY 3 11 3 10
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 9 0
3 PSI 0 0 0.0000 3 5 9 11 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.2650 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 -0.1556 1.4530 0.0000 0.0000 3 6 7 9 0
6 HA1 H_ALI 0 1.0041 1.8202 -0.5343 0.8762 5 0 0 0 8
7 HA2 H_ALI 0 1.0041 1.8202 -0.5343 -0.8762 5 0 0 0 8
8 QA PSEUD 0 0.0000 1.8202 -0.5343 0.0000 0 0 0 0 0
9 C C_BYL 2 8.2024 2.0013 1.4284 0.0000 5 10 11 0 0
10 O O_BYL 2 -7.0004 1.2356 2.3910 0.0000 9 0 0 0 0
11 N N_AMI 2 -6.4912 3.3231 1.5208 0.0000 9 0 0 0 0
RESIDUE HIS 5 21 3 20
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 19 0
3 CHI1 1 3 1.3500 3 5 7 11 18
4 CHI2 0 0 0.0000 5 7 11 12 18
5 PSI 0 0 0.0000 3 5 19 21 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 19 0
6 HA H_ALI 0 0.3677 1.7658 -0.4880 0.9231 5 0 0 0 0
7 CB C_ALI 3 -0.7212 1.9963 -0.8228 -1.1699 5 8 9 11 0
8 HB2 H_ALI 0 0.2687 1.6134 -1.8405 -1.0938 7 0 0 0 10
9 HB3 H_ALI 0 0.2687 1.6134 -0.4071 -2.1019 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6134 -1.1238 -1.5979 0 0 0 0 0
11 CG C_VIN 2 1.0041 3.5040 -0.8713 -1.2388 7 12 13 0 0
12 ND1 N_AMI 2 -4.5538 4.1876 -1.5636 -2.2231 11 14 15 0 0
13 CD2 C_ARO 2 1.4566 4.4515 -0.3061 -0.4368 11 16 17 0 0
14 HD1 H_AMI 0 2.7294 3.7713 -2.0867 -2.9668 12 0 0 0 0
15 CE1 C_ARO 2 3.4648 5.4873 -1.4156 -2.0126 12 16 18 0 0
16 NE2 N_AMI 2 -4.3699 5.6488 -0.6364 -0.9048 13 15 0 0 0
17 HD2 H_ARO 0 0.6364 4.2578 0.3120 0.4399 13 0 0 0 0
18 HE1 H_ARO 0 0.3677 6.2871 -1.8416 -2.6184 15 0 0 0 0
19 C C_BYL 2 8.2024 1.9662 1.4413 0.0000 5 20 21 0 0
20 O O_BYL 2 -7.0004 1.1773 2.3850 0.0000 19 0 0 0 0
21 N N_AMI 2 -6.4912 3.2853 1.5659 0.0000 19 0 0 0 0
RESIDUE HIST 5 21 3 20
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 19 0
3 CHI1 1 3 1.3500 3 5 7 11 18
4 CHI2 0 0 0.0000 5 7 11 12 18
5 PSI 0 0 0.0000 3 5 19 21 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 19 0
6 HA H_ALI 0 0.3677 1.7658 -0.4880 0.9231 5 0 0 0 0
7 CB C_ALI 3 -1.3718 1.9963 -0.8228 -1.1699 5 8 9 11 0
8 HB2 H_ALI 0 0.7495 1.6134 -1.8405 -1.0938 7 0 0 0 10
9 HB3 H_ALI 0 0.7495 1.6134 -0.4071 -2.1019 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6134 -1.1238 -1.5979 0 0 0 0 0
11 CG C_VIN 2 1.8243 3.5040 -0.8713 -1.2388 7 12 13 0 0
12 ND1 N_AMI 2 -4.2002 4.1876 -1.5636 -2.2231 11 16 0 0 0
13 CD2 C_ARO 2 0.9758 4.4515 -0.3061 -0.4368 11 14 15 0 0
14 HD2 H_ARO 0 0.3253 4.2578 0.3120 0.4399 13 0 0 0 0
15 NE2 N_AMI 2 -4.6386 5.6488 -0.6364 -0.9048 13 16 18 0 0
16 CE1 C_ARO 2 3.3234 5.4873 -1.4156 -2.0126 12 15 17 0 0
17 HE1 H_ARO 0 0.1980 6.2871 -1.8416 -2.6184 16 0 0 0 0
18 HE2 H_AMI 0 2.6163 6.5236 -0.3132 -0.5438 15 0 0 0 0
19 C C_BYL 2 8.2024 1.9662 1.4413 0.0000 5 20 21 0 0
20 O O_BYL 2 -7.0004 1.1773 2.3850 0.0000 19 0 0 0 0
21 N N_AMI 2 -6.4912 3.2853 1.5659 0.0000 19 0 0 0 0
RESIDUE HIS+ 5 22 3 21
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 20 0
3 CHI1 1 3 1.3500 3 5 7 11 19
4 CHI2 0 0 0.0000 5 7 11 12 19
5 PSI 0 0 0.0000 3 5 20 22 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 20 0
6 HA H_ALI 0 0.3677 1.7658 -0.4880 0.9231 5 0 0 0 0
7 CB C_ALI 3 -0.9051 1.9963 -0.8228 -1.1699 5 8 9 11 0
8 HB2 H_ALI 0 1.1879 1.6134 -1.8405 -1.0938 7 0 0 0 10
9 HB3 H_ALI 0 1.1879 1.6134 -0.4071 -2.1019 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6134 -1.1238 -1.5979 0 0 0 0 0
11 CG C_VIN 2 2.7294 3.5040 -0.8713 -1.2388 7 12 13 0 0
12 ND1 N_AMO 2 -3.6487 4.1876 -1.5636 -2.2231 11 14 15 0 0
13 CD2 C_ARO 2 1.8243 4.4515 -0.3061 -0.4368 11 16 17 0 0
14 HD1 H_AMI 0 5.0063 3.7713 -2.0867 -2.9668 12 0 0 0 0
15 CE1 C_ARO 2 5.0063 5.4873 -1.4156 -2.0126 12 16 18 0 0
16 NE2 N_AMO 2 -3.6487 5.6488 -0.6364 -0.9048 13 15 19 0 0
17 HD2 H_ARO 0 2.4607 4.2578 0.3120 0.4399 13 0 0 0 0
18 HE1 H_ARO 0 2.7294 6.2871 -1.8416 -2.6184 15 0 0 0 0
19 HE2 H_AMI 0 4.8366 6.5236 -0.3132 -0.5438 16 0 0 0 0
20 C C_BYL 2 8.2024 1.9662 1.4413 0.0000 5 21 22 0 0
21 O O_BYL 2 -7.0004 1.1773 2.3850 0.0000 20 0 0 0 0
22 N N_AMI 2 -6.4912 3.2853 1.5659 0.0000 20 0 0 0 0
RESIDUE ILE 7 25 3 24
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 23 0
3 CHI1 1 3 1.3500 3 5 7 14 22
4 CHI22 1 3 1.3500 5 7 10 11 13
5 CHI21 1 3 1.3500 5 7 14 19 22
6 CHI31 1 3 1.3500 7 14 19 20 22
7 PSI 0 0 0.0000 3 5 23 25 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 23 0
6 HA H_ALI 0 0.3677 1.7797 -0.4805 0.9222 5 0 0 0 0
7 CB C_ALI 3 -0.0849 1.9888 -0.8392 -1.1617 5 8 10 14 0
8 HB H_ALI 0 0.4525 1.6625 -1.8692 -1.0179 7 0 0 0 0
9 QG2 PSEUD 0 0.0000 1.2708 -0.2506 -2.8117 0 0 0 0 0
10 CG2 C_ALI 3 -1.3576 1.4086 -0.3635 -2.4951 7 11 12 13 0
11 HG21 H_ALI 0 0.4525 1.8059 -0.9770 -3.3037 10 0 0 0 9
12 HG22 H_ALI 0 0.4525 0.3225 -0.4528 -2.4713 10 0 0 0 9
13 HG23 H_ALI 0 0.4525 1.6840 0.6781 -2.6602 10 0 0 0 9
14 CG1 C_ALI 3 -0.3536 3.5188 -0.8471 -1.1725 7 15 16 19 0
15 HG12 H_ALI 0 0.2687 3.8906 0.1742 -1.2551 14 0 0 0 17
16 HG13 H_ALI 0 0.2687 3.8906 -1.2463 -0.2289 14 0 0 0 17
17 QG1 PSEUD 0 0.0000 3.8906 -0.5361 -0.7420 0 0 0 0 0
18 QD1 PSEUD 0 0.0000 4.1818 -1.8856 -2.6101 0 0 0 0 0
19 CD1 C_ALI 3 -1.3576 4.0546 -1.6863 -2.3342 14 20 21 22 0
20 HD11 H_ALI 0 0.4525 5.1444 -1.6749 -2.3183 19 0 0 0 18
21 HD12 H_ALI 0 0.4525 3.7005 -2.7124 -2.2348 19 0 0 0 18
22 HD13 H_ALI 0 0.4525 3.7005 -1.2695 -3.2771 19 0 0 0 18
23 C C_BYL 2 8.2024 1.9587 1.4440 0.0000 5 24 25 0 0
24 O O_BYL 2 -7.0004 1.1648 2.3835 0.0000 23 0 0 0 0
25 N N_AMI 2 -6.4912 3.2772 1.5756 0.0000 23 0 0 0 0
RESIDUE LEU 7 26 3 25
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 24 0
3 CHI1 1 3 1.3500 3 5 7 11 23
4 CHI2 1 3 1.3500 5 7 11 15 23
5 CHI31 1 3 1.3500 7 11 15 16 18
6 CHI32 1 3 1.3500 7 11 19 20 22
7 PSI 0 0 0.0000 3 5 24 26 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 24 0
6 HA H_ALI 0 0.3677 1.7797 -0.4805 0.9222 5 0 0 0 0
7 CB C_ALI 3 -0.5374 1.9888 -0.8392 -1.1617 5 8 9 11 0
8 HB2 H_ALI 0 0.3960 1.5941 -1.8507 -1.0656 7 0 0 0 10
9 HB3 H_ALI 0 0.3960 1.5941 -0.4301 -2.0917 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.5941 -1.1404 -1.5787 0 0 0 0 0
11 CG C_ALI 3 -0.1838 3.5118 -0.9251 -1.2806 7 12 15 19 0
12 HG H_ALI 0 0.4525 3.8975 -1.4120 -0.3849 11 0 0 0 0
13 QD1 PSEUD 0 0.0000 4.0177 -1.9934 -2.7595 0 0 0 0 23
14 QD2 PSEUD 0 0.0000 4.2850 0.8015 -1.3553 0 0 0 0 23
15 CD1 C_ALI 3 -1.3435 3.9206 -1.7884 -2.4757 11 16 17 18 0
16 HD11 H_ALI 0 0.4525 5.0080 -1.8326 -2.5369 15 0 0 0 13
17 HD12 H_ALI 0 0.4525 3.5225 -2.7953 -2.3497 15 0 0 0 13
18 HD13 H_ALI 0 0.4525 3.5225 -1.3524 -3.3920 15 0 0 0 13
19 CD2 C_ALI 3 -1.3435 4.1366 0.4702 -1.3410 11 20 21 22 0
20 HD21 H_ALI 0 0.4525 5.2196 0.3800 -1.4253 19 0 0 0 14
21 HD22 H_ALI 0 0.4525 3.7480 1.0051 -2.2076 19 0 0 0 14
22 HD23 H_ALI 0 0.4525 3.8873 1.0195 -0.4331 19 0 0 0 14
23 QQD PSEUD 0 0.0000 4.1513 -0.5960 -2.0574 0 0 0 0 0
24 C C_BYL 2 8.2024 1.9587 1.4440 0.0000 5 25 26 0 0
25 O O_BYL 2 -7.0004 1.1648 2.3835 0.0000 24 0 0 0 0
26 N N_AMI 2 -6.4912 3.2772 1.5756 0.0000 24 0 0 0 0
RESIDUE LYS 8 30 3 29
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 28 0
3 CHI1 1 3 1.3500 3 5 7 11 27
4 CHI2 1 3 1.3500 5 7 11 15 27
5 CHI3 1 3 1.3500 7 11 15 19 27
6 CHI4 1 3 1.3500 11 15 19 23 27
7 CHI5 1 3 0.9000 15 19 23 24 27
8 PSI 0 0 0.0000 3 5 28 30 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 28 0
6 HA H_ALI 0 0.3677 1.7797 -0.4805 0.9222 5 0 0 0 0
7 CB C_ALI 3 -0.5515 1.9888 -0.8392 -1.1617 5 8 9 11 0
8 HB2 H_ALI 0 0.2687 1.6169 -1.8605 -1.0798 7 0 0 0 10
9 HB3 H_ALI 0 0.2687 1.6169 -0.4400 -2.1053 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6169 -1.1502 -1.5926 0 0 0 0 0
11 CG C_ALI 3 -0.4525 3.5188 -0.8471 -1.1725 7 12 13 15 0
12 HG2 H_ALI 0 0.3677 3.8906 0.1742 -1.2551 11 0 0 0 14
13 HG3 H_ALI 0 0.3677 3.8906 -1.2463 -0.2289 11 0 0 0 14
14 QG PSEUD 0 0.0000 3.8906 -0.5361 -0.7420 0 0 0 0 0
15 CD C_ALI 3 -2.0930 4.0546 -1.6863 -2.3342 11 16 17 19 0
16 HD2 H_ALI 0 1.8243 3.6827 -2.7076 -2.2516 15 0 0 0 18
17 HD3 H_ALI 0 1.8243 3.6827 -1.2871 -3.2778 15 0 0 0 18
18 QD PSEUD 0 0.0000 3.6827 -1.9974 -2.7647 0 0 0 0 0
19 CE C_ALI 3 0.9051 5.5845 -1.6941 -2.3450 15 20 21 23 0
20 HE2 H_ALI 0 2.1920 5.9587 -0.6738 -2.4289 19 0 0 0 22
21 HE3 H_ALI 0 2.1920 5.9587 -2.0943 -1.4027 19 0 0 0 22
22 QE PSEUD 0 0.0000 5.9587 -1.3841 -1.9158 0 0 0 0 0
23 NZ N_AMO 3 -5.8266 6.0907 -2.5086 -3.4723 19 24 25 26 0
24 HZ1 H_AMI 0 5.8266 7.0907 -2.5032 -3.4648 23 0 0 0 27
25 HZ2 H_AMI 0 5.8266 5.7617 -3.4483 -3.3787 23 0 0 0 27
26 HZ3 H_AMI 0 5.8266 5.7617 -2.1246 -4.3351 23 0 0 0 27
27 QZ PSEUD 0 0.0000 6.2047 -2.6920 -3.7262 0 0 0 0 0
28 C C_BYL 2 8.2024 1.9587 1.4440 0.0000 5 29 30 0 0
29 O O_BYL 2 -7.0004 1.1648 2.3835 0.0000 28 0 0 0 0
30 N N_AMI 2 -6.4912 3.2772 1.5756 0.0000 28 0 0 0 0
RESIDUE LYS+ 8 30 3 29
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 28 0
3 CHI1 1 3 1.3500 3 5 7 11 27
4 CHI2 1 3 1.3500 5 7 11 15 27
5 CHI3 1 3 1.3500 7 11 15 19 27
6 CHI4 1 3 1.3500 11 15 19 23 27
7 CHI5 1 3 0.9000 15 19 23 24 27
8 PSI 0 0 0.0000 3 5 28 30 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 28 0
6 HA H_ALI 0 0.3677 1.7797 -0.4805 0.9222 5 0 0 0 0
7 CB C_ALI 3 -0.5515 1.9888 -0.8392 -1.1617 5 8 9 11 0
8 HB2 H_ALI 0 0.2687 1.6169 -1.8605 -1.0798 7 0 0 0 10
9 HB3 H_ALI 0 0.2687 1.6169 -0.4400 -2.1053 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6169 -1.1502 -1.5926 0 0 0 0 0
11 CG C_ALI 3 -0.4525 3.5188 -0.8471 -1.1725 7 12 13 15 0
12 HG2 H_ALI 0 0.3677 3.8906 0.1742 -1.2551 11 0 0 0 14
13 HG3 H_ALI 0 0.3677 3.8906 -1.2463 -0.2289 11 0 0 0 14
14 QG PSEUD 0 0.0000 3.8906 -0.5361 -0.7420 0 0 0 0 0
15 CD C_ALI 3 -2.0930 4.0546 -1.6863 -2.3342 11 16 17 19 0
16 HD2 H_ALI 0 1.8243 3.6827 -2.7076 -2.2516 15 0 0 0 18
17 HD3 H_ALI 0 1.8243 3.6827 -1.2871 -3.2778 15 0 0 0 18
18 QD PSEUD 0 0.0000 3.6827 -1.9974 -2.7647 0 0 0 0 0
19 CE C_ALI 3 0.9051 5.5845 -1.6941 -2.3450 15 20 21 23 0
20 HE2 H_ALI 0 2.1920 5.9587 -0.6738 -2.4289 19 0 0 0 22
21 HE3 H_ALI 0 2.1920 5.9587 -2.0943 -1.4027 19 0 0 0 22
22 QE PSEUD 0 0.0000 5.9587 -1.3841 -1.9158 0 0 0 0 0
23 NZ N_AMO 3 -5.8266 6.0907 -2.5086 -3.4723 19 24 25 26 0
24 HZ1 H_AMI 0 5.8266 7.0907 -2.5032 -3.4648 23 0 0 0 27
25 HZ2 H_AMI 0 5.8266 5.7617 -3.4483 -3.3787 23 0 0 0 27
26 HZ3 H_AMI 0 5.8266 5.7617 -2.1246 -4.3351 23 0 0 0 27
27 QZ PSEUD 0 0.0000 6.2047 -2.6920 -3.7262 0 0 0 0 0
28 C C_BYL 2 8.2024 1.9587 1.4440 0.0000 5 29 30 0 0
29 O O_BYL 2 -7.0004 1.1648 2.3835 0.0000 28 0 0 0 0
30 N N_AMI 2 -6.4912 3.2772 1.5756 0.0000 28 0 0 0 0
RESIDUE MET 7 23 3 22
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 21 0
3 CHI1 1 3 1.3500 3 5 7 11 20
4 CHI2 1 3 1.3500 5 7 11 15 20
5 CHI3 1 3 1.0000 7 11 15 17 20
6 CHI4 1 3 1.0000 11 15 17 18 20
7 PSI 0 0 0.0000 3 5 21 23 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 21 0
6 HA H_ALI 0 0.3677 1.7457 -0.5091 0.9183 5 0 0 0 0
7 CB C_ALI 3 -0.1838 1.9637 -0.7431 -1.2361 5 8 9 11 0
8 HB2 H_ALI 0 0.5515 1.5826 -1.7643 -1.2341 7 0 0 0 10
9 HB3 H_ALI 0 0.5515 1.5826 -0.2624 -2.1371 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.5826 -1.0134 -1.6856 0 0 0 0 0
11 CG C_ALI 3 -2.1920 3.4932 -0.7637 -1.2704 7 12 13 15 0
12 HG2 H_ALI 0 0.8202 3.8789 0.2557 -1.2752 11 0 0 0 14
13 HG3 H_ALI 0 0.8202 3.8789 -1.2461 -0.3722 11 0 0 0 14
14 QG PSEUD 0 0.0000 3.8789 -0.4952 -0.8237 0 0 0 0 0
15 SD S_RED 3 0.6364 4.0596 -1.6359 -2.7211 11 17 0 0 0
16 QE PSEUD 0 0.0000 6.1844 -1.4722 -2.4490 0 0 0 0 0
17 CE C_ALI 3 -3.4648 5.8250 -1.4999 -2.4950 15 18 19 20 0
18 HE1 H_ALI 0 1.0041 6.3363 -1.9959 -3.3200 17 0 0 0 16
19 HE2 H_ALI 0 1.0041 6.1084 -0.4476 -2.4720 17 0 0 0 16
20 HE3 H_ALI 0 1.0041 6.1084 -1.9731 -1.5549 17 0 0 0 16
21 C C_BYL 2 8.2024 2.0013 1.4284 0.0000 5 22 23 0 0
22 O O_BYL 2 -7.0004 1.2356 2.3910 0.0000 21 0 0 0 0
23 N N_AMI 2 -6.4912 3.3231 1.5208 0.0000 21 0 0 0 0
RESIDUE PHE 5 27 3 26
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 25 0
3 CHI1 1 3 1.3500 3 5 7 14 24
4 CHI2 0 0 0.0000 5 7 14 15 24
5 PSI 0 0 0.0000 3 5 25 27 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 25 0
6 HA H_ALI 0 0.3677 1.7765 -0.5114 0.9066 5 0 0 0 0
7 CB C_ALI 3 -0.7354 1.9003 -0.7053 -1.2819 5 8 9 14 0
8 HB2 H_ALI 0 0.4525 1.4836 -1.7124 -1.2948 7 0 0 0 10
9 HB3 H_ALI 0 0.4525 1.4836 -0.1770 -2.1395 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.4836 -0.9447 -1.7171 0 0 0 0 0
11 QD PSEUD 0 0.0000 3.5529 -0.8031 -1.4598 0 0 0 0 13
12 QE PSEUD 0 0.0000 6.0442 -0.9505 -1.7278 0 0 0 0 13
13 QR PSEUD 0 0.0000 4.7986 -0.8768 -1.5938 0 0 0 0 0
14 CG C_VIN 2 0.3677 3.4189 -0.7951 -1.4453 7 15 23 0 0
15 CD1 C_ARO 2 -0.2687 3.9503 -1.3986 -2.5422 14 16 17 0 0
16 HD1 H_ARO 0 0.1838 3.2943 -1.8182 -3.3049 15 0 0 0 11
17 CE1 C_ARO 2 -0.2687 5.3597 -1.4820 -2.6938 15 18 19 0 0
18 HE1 H_ARO 0 0.1838 5.7856 -1.9656 -3.5729 17 0 0 0 12
19 CZ C_ARO 2 0.2687 6.1782 -0.9585 -1.7422 17 20 21 0 0
20 HZ H_ARO 0 0.0849 7.2601 -1.0225 -1.8585 19 0 0 0 13
21 CE2 C_ARO 2 -0.2687 5.6468 -0.3550 -0.6453 19 22 23 0 0
22 HE2 H_ARO 0 0.1838 6.3028 0.0646 0.1174 21 0 0 0 12
23 CD2 C_ARO 2 -0.2687 4.2374 -0.2716 -0.4937 14 21 24 0 0
24 HD2 H_ARO 0 0.1838 3.8115 0.2120 0.3854 23 0 0 0 11
25 C C_BYL 2 8.2024 2.0013 1.4284 0.0000 5 26 27 0 0
26 O O_BYL 2 -7.0004 1.2356 2.3910 0.0000 25 0 0 0 0
27 N N_AMI 2 -6.4912 3.3231 1.5208 0.0000 25 0 0 0 0
RESIDUE PRO 2 20 3 19
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PSI 0 0 0.0000 3 5 18 20 0
1 C C_BYL 2 8.2024 -0.7005 0.3017 1.1260 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1904 0.5914 2.2071 1 0 0 0 0
3 N N_AMI 2 -5.1902 0.0000 0.0000 0.0000 1 4 5 0 0
4 CD C_ALI 3 1.8243 -0.5705 -0.3478 -1.2981 3 11 15 16 0
5 CA C_ALI 3 0.9051 1.4530 0.0000 0.0000 3 6 7 18 0
6 HA H_ALI 0 0.7212 1.8001 -0.4260 0.8355 5 0 0 0 0
7 CB C_ALI 3 -0.4525 1.8464 -0.7872 -1.2393 5 8 9 11 0
8 HB2 H_ALI 0 0.2687 2.6920 -0.3217 -1.7456 7 0 0 0 10
9 HB3 H_ALI 0 0.2687 2.1502 -1.8009 -0.9780 7 0 0 0 10
10 QB PSEUD 0 0.0000 2.4211 -1.0613 -1.3618 0 0 0 0 0
11 CG C_ALI 3 -0.9051 0.6166 -0.8003 -2.1326 4 7 12 13 0
12 HG2 H_ALI 0 0.4525 0.7579 -0.1376 -2.9864 11 0 0 0 14
13 HG3 H_ALI 0 0.4525 0.4445 -1.8004 -2.5305 11 0 0 0 14
14 QG PSEUD 0 0.0000 0.6012 -0.9690 -2.7585 0 0 0 0 0
15 HD2 H_ALI 0 0.1838 -1.0711 0.5072 -1.7525 4 0 0 0 17
16 HD3 H_ALI 0 0.1838 -1.3137 -1.1396 -1.2047 4 0 0 0 17
17 QD PSEUD 0 0.0000 -1.1924 -0.3162 -1.4786 0 0 0 0 0
18 C C_BYL 2 8.2873 2.0013 1.4284 0.0000 5 19 20 0 0
19 O O_BYL 2 -7.0004 1.2356 2.3910 0.0000 18 0 0 0 0
20 N N_AMI 2 -6.4912 3.3231 1.5208 0.0000 18 0 0 0 0
RESIDUE SER 5 15 3 14
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 13 0
3 CHI1 1 3 1.3500 3 5 7 11 12
4 CHI2 1 3 0.3000 5 7 11 12 12
5 PSI 0 0 0.0000 3 5 13 15 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 13 0
6 HA H_ALI 0 0.3677 1.7416 -0.5122 0.9178 5 0 0 0 0
7 CB C_ALI 3 2.3617 2.0038 -0.7653 -1.2049 5 8 9 11 0
8 HB2 H_ALI 0 0.3677 1.6328 -1.7901 -1.1839 7 0 0 0 10
9 HB3 H_ALI 0 0.3677 1.6328 -0.3109 -2.1235 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6328 -1.0505 -1.6537 0 0 0 0 0
11 OG O_HYD 3 -5.6427 3.4286 -0.7774 -1.2238 7 12 0 0 0
12 HG H_OXY 0 3.0971 3.7558 -1.2840 -2.0214 11 0 0 0 0
13 C C_BYL 2 8.2024 1.9763 1.4377 0.0000 5 14 15 0 0
14 O O_BYL 2 -7.0004 1.1939 2.3868 0.0000 13 0 0 0 0
15 N N_AMI 2 -6.4912 3.2963 1.5532 0.0000 13 0 0 0 0
RESIDUE THR 6 18 3 17
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 16 0
3 CHI1 1 3 1.3500 3 5 7 10 15
4 CHI21 1 3 0.3000 5 7 10 11 11
5 CHI22 1 3 1.3500 5 7 12 13 15
6 PSI 0 0 0.0000 3 5 16 18 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 16 0
6 HA H_ALI 0 0.3677 1.7966 -0.4689 0.9220 5 0 0 0 0
7 CB C_ALI 3 2.9133 1.9258 -0.8241 -1.1992 5 8 10 12 0
8 HB H_ALI 0 0.2687 1.5187 -1.8345 -1.1619 7 0 0 0 0
9 QG2 PSEUD 0 0.0000 1.5244 0.0064 -2.8527 0 0 0 0 0
10 OG1 O_HYD 3 -5.6569 3.3475 -0.7692 -1.1194 7 11 0 0 0
11 HG1 H_OXY 0 3.0971 3.7526 -1.2870 -1.8728 10 0 0 0 0
12 CG2 C_ALI 3 -1.7253 1.6014 -0.1530 -2.5354 7 13 14 15 0
13 HG21 H_ALI 0 0.5515 1.9584 -0.7795 -3.3528 12 0 0 0 9
14 HG22 H_ALI 0 0.5515 0.5230 -0.0208 -2.6232 12 0 0 0 9
15 HG23 H_ALI 0 0.5515 2.0917 0.8194 -2.5821 12 0 0 0 9
16 C C_BYL 2 8.2024 1.9863 1.4340 0.0000 5 17 18 0 0
17 O O_BYL 2 -7.0004 1.2106 2.3886 0.0000 16 0 0 0 0
18 N N_AMI 2 -6.4912 3.3070 1.5402 0.0000 16 0 0 0 0
RESIDUE TRP 5 28 3 27
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 26 0
3 CHI1 1 3 1.3500 3 5 7 11 25
4 CHI2 0 0 0.0000 5 7 11 12 25
5 PSI 0 0 0.0000 3 5 26 28 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 26 0
6 HA H_ALI 0 0.3677 1.7862 -0.5002 0.9093 5 0 0 0 0
7 CB C_ALI 3 -0.5515 2.0013 -0.8067 -1.1787 5 8 9 11 0
8 HB2 H_ALI 0 0.2687 1.6202 -1.8261 -1.1167 7 0 0 0 10
9 HB3 H_ALI 0 0.2687 1.6202 -0.3799 -2.1065 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.6202 -1.1030 -1.6116 0 0 0 0 0
11 CG C_VIN 2 -0.4525 3.5292 -0.8520 -1.2448 7 12 13 0 0
12 CD1 C_ARO 2 1.5556 4.2978 -1.4719 -2.1507 11 16 17 0 0
13 CD2 C_VIN 2 0.0849 4.4485 -0.2236 -0.3267 11 14 15 0 0
14 CE3 C_ARO 2 -1.4566 4.2018 0.5582 0.8155 13 18 19 0 0
15 CE2 C_VIN 2 2.7294 5.7342 -0.5067 -0.7404 13 16 20 0 0
16 NE1 N_AMI 2 -5.1053 5.6397 -1.2900 -1.8848 12 15 21 0 0
17 HD1 H_ARO 0 0.0000 3.9116 -2.0476 -2.9918 12 0 0 0 0
18 HE3 H_ARO 0 1.4566 3.1962 0.7957 1.1626 14 0 0 0 0
19 CZ3 C_ARO 2 -0.3677 5.3514 1.0094 1.4749 14 22 23 0 0
20 CZ2 C_ARO 2 -1.0889 6.8740 -0.0475 -0.0695 15 23 24 0 0
21 HE1 H_AMI 0 2.3759 6.4722 -1.6873 -2.4654 16 0 0 0 0
22 HZ3 H_ARO 0 0.1838 5.2167 1.6203 2.3675 19 0 0 0 0
23 CH2 C_ARO 2 -0.0849 6.6525 0.7332 1.0713 19 20 25 0 0
24 HZ2 H_ARO 0 0.5515 7.8795 -0.2851 -0.4166 20 0 0 0 0
25 HH2 H_ARO 0 0.1838 7.4966 1.1227 1.6404 23 0 0 0 0
26 C C_BYL 2 8.2024 1.9258 1.4551 0.0000 5 27 28 0 0
27 O O_BYL 2 -7.0004 1.1108 2.3763 0.0000 26 0 0 0 0
28 N N_AMI 2 -6.4912 3.2409 1.6166 0.0000 26 0 0 0 0
RESIDUE TYR 6 28 3 27
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 26 0
3 CHI1 1 3 1.3500 3 5 7 14 25
4 CHI2 0 0 0.0000 5 7 14 15 25
5 CHI6 -1 2 1.7500 17 19 24 25 25
6 PSI 0 0 0.0000 3 5 26 28 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 26 0
6 HA H_ALI 0 0.3677 1.7894 -0.5104 0.9024 5 0 0 0 0
7 CB C_ALI 3 -0.7354 1.8747 -0.6954 -1.2959 5 8 9 14 0
8 HB2 H_ALI 0 0.4525 1.4494 -1.6989 -1.3128 7 0 0 0 10
9 HB3 H_ALI 0 0.4525 1.4494 -0.1548 -2.1414 7 0 0 0 10
10 QB PSEUD 0 0.0000 1.4494 -0.9269 -1.7271 0 0 0 0 0
11 QD PSEUD 0 0.0000 3.5334 -0.8057 -1.5014 0 0 0 0 13
12 QE PSEUD 0 0.0000 6.0510 -0.9730 -1.8132 0 0 0 0 13
13 QR PSEUD 0 0.0000 4.7922 -0.8893 -1.6572 0 0 0 0 0
14 CG C_VIN 2 0.3677 3.3898 -0.7961 -1.4835 7 15 22 0 0
15 CD1 C_ARO 2 -0.1838 3.9068 -1.4012 -2.6111 14 16 17 0 0
16 HD1 H_ARO 0 0.1838 3.2356 -1.8074 -3.3679 15 0 0 0 11
17 CE1 C_ARO 2 -1.0889 5.3328 -1.4960 -2.7877 15 18 19 0 0
18 HE1 H_ARO 0 0.5515 5.7543 -1.9713 -3.6734 17 0 0 0 12
19 CZ C_VIN 2 4.1012 6.1417 -0.9790 -1.8244 17 20 24 0 0
20 CE2 C_ARO 2 -1.0889 5.6654 -0.3767 -0.7019 19 21 22 0 0
21 HE2 H_ARO 0 0.5515 6.3477 0.0253 0.0471 20 0 0 0 12
22 CD2 C_ARO 2 -0.1838 4.2394 -0.2819 -0.5253 14 20 23 0 0
23 HD2 H_ARO 0 0.1838 3.8311 0.1960 0.3652 22 0 0 0 11
24 OH O_HYD 3 -6.0100 7.4885 -1.0685 -1.9912 19 25 0 0 0
25 HH H_OXY 0 2.9981 7.9579 -0.6510 -1.2132 24 0 0 0 0
26 C C_BYL 2 8.2024 2.0013 1.4284 0.0000 5 27 28 0 0
27 O O_BYL 2 -7.0004 1.2356 2.3910 0.0000 26 0 0 0 0
28 N N_AMI 2 -6.4912 3.3231 1.5208 0.0000 26 0 0 0 0
RESIDUE VAL 6 22 3 21
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 20 0
3 CHI1 1 3 1.3500 3 5 7 11 19
4 CHI21 1 3 1.3500 5 7 11 12 14
5 CHI22 1 3 1.3500 5 7 15 16 18
6 PSI 0 0 0.0000 3 5 20 22 0
1 C C_BYL 2 8.2024 -0.6824 -1.1357 0.0000 2 3 0 0 0
2 O O_BYL 2 -7.0004 -0.1723 -2.2550 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.4912 0.0000 0.0000 0.0000 1 4 5 0 0
4 HN H_AMI 0 3.2103 -0.4226 0.9063 0.0000 3 0 0 0 0
5 CA C_ALI 3 1.1597 1.4530 0.0000 0.0000 3 6 7 20 0
6 HA H_ALI 0 0.3677 1.7819 -0.4870 0.9180 5 0 0 0 0
7 CB C_ALI 3 0.1414 1.9763 -0.8167 -1.1833 5 8 11 15 0
8 HB H_ALI 0 0.2970 1.6329 -0.3367 -2.0997 7 0 0 0 0
9 QG1 PSEUD 0 0.0000 3.8693 -0.8354 -1.2105 0 0 0 0 19
10 QG2 PSEUD 0 0.0000 1.2807 -2.5773 -1.1531 0 0 0 0 19
11 CG1 C_ALI 3 -1.3011 3.5061 -0.8318 -1.2052 7 12 13 14 0
12 HG11 H_ALI 0 0.4525 3.8514 -1.4191 -2.0561 11 0 0 0 9
13 HG12 H_ALI 0 0.4525 3.8783 0.1889 -1.2932 11 0 0 0 9
14 HG13 H_ALI 0 0.4525 3.8783 -1.2761 -0.2821 11 0 0 0 9
15 CG2 C_ALI 3 -1.3011 1.4141 -2.2394 -1.1589 7 16 17 18 0
16 HG21 H_ALI 0 0.4525 1.8021 -2.7980 -2.0107 15 0 0 0 10
17 HG22 H_ALI 0 0.4525 1.7137 -2.7326 -0.2341 15 0 0 0 10
18 HG23 H_ALI 0 0.4525 0.3262 -2.2013 -1.2144 15 0 0 0 10
19 QQG PSEUD 0 0.0000 2.5750 -1.7064 -1.1818 0 0 0 0 0
20 C C_BYL 2 8.2024 1.9587 1.4440 0.0000 5 21 22 0 0
21 O O_BYL 2 -7.0004 1.1648 2.3835 0.0000 20 0 0 0 0
22 N N_AMI 2 -6.4912 3.2772 1.5756 0.0000 20 0 0 0 0
RESIDUE ADE 9 38 3 37
1 ZETA 0 0 0.0000 1 2 3 6 0
2 ALPHA 0 0 0.0000 2 3 6 7 0
3 BETA 0 0 0.0000 3 6 7 11 0
4 GAMMA 0 0 0.0000 6 7 11 13 0
5 DELTA 0 0 0.0000 7 11 13 37 0
6 NU2 0 0 0.0000 11 13 15 19 36
7 NU1 0 0 0.0000 13 15 19 21 36
8 CHI 0 0 0.0000 21 19 22 23 36
9 EPSI 0 0 0.0000 11 13 37 38 0
1 C3' C_ALI 0 0.2330 -0.9681 -5.8551 2.5577 2 0 0 0 0
2 O3' O_EST 0 -0.5090 -0.6348 -4.7127 1.7719 1 3 0 0 0
3 P P_ALI 0 1.3850 0.4817 -3.6875 2.2842 2 4 5 6 0
4 OP1 O_BYL 0 -0.8470 1.7976 -4.3635 2.3259 3 0 0 0 0
5 OP2 O_BYL 0 -0.8470 0.0167 -3.0215 3.5214 3 0 0 0 0
6 O5' O_EST 0 -0.5090 0.5255 -2.5916 1.1193 3 7 0 0 0
7 C5' C_ALI 0 0.1180 1.4216 -1.4863 1.2135 6 8 9 11 0
8 H5' H_ALI 0 0.0210 2.4568 -1.8260 1.2707 7 0 0 0 10
9 H5" H_ALI 0 0.0210 1.2157 -0.8907 2.1041 7 0 0 0 10
10 Q5' PSEUD 0 0.0000 1.8362 -1.3584 1.6874 0 0 0 0 0
11 C4' C_ALI 0 0.0360 1.2779 -0.5959 0.0000 7 12 21 13 0
12 H4' H_ALI 0 0.0560 1.5099 -1.1747 -0.8952 11 0 0 0 0
13 C3' C_ALI 0 0.2330 2.1963 0.6228 0.0000 11 15 14 37 0
14 H3' H_ALI 0 0.0250 3.1027 0.4293 0.5756 13 0 0 0 0
15 C2' C_ALI 0 -0.3070 1.3731 1.7403 0.5780 19 16 17 13 0
16 H2' H_ALI 0 0.0810 1.4019 1.6718 1.6635 15 0 0 0 18
17 H2" H_ALI 0 0.0810 1.7912 2.6897 0.2499 15 0 0 0 18
18 Q2' PSEUD 0 0.0000 1.5965 2.1808 0.9567 0 0 0 0 0
19 C1' C_ALI 0 0.3760 0.0000 1.4100 0.0000 21 20 22 15 0
20 H1' H_ALI 0 0.0090 -0.0659 1.7932 -1.0183 19 0 0 0 0
21 O4' O_EST 0 -0.3680 0.0000 0.0000 0.0000 11 19 0 0 0
22 N9 N_AMI 0 -0.0730 -1.1209 1.9441 0.8017 19 23 35 0 0
23 C4 C_ARO 0 0.5460 -2.3784 2.2371 0.3436 22 24 33 0 0
24 N3 N_AMI 0 -0.7280 -2.8170 2.0867 -0.9370 23 25 0 0 0
25 C2 C_ARO 0 0.6610 -4.1036 2.4736 -1.0196 24 26 27 0 0
26 H2 H_ARO 0 -0.0320 -4.6227 2.4240 -1.9654 25 0 0 0 0
27 N1 N_AMI 0 -0.7740 -4.9152 2.9484 -0.0482 25 28 0 0 0
28 C6 C_ARO 0 0.7690 -4.4155 3.0749 1.2114 27 29 33 0 0
29 N6 N_AMI 0 -0.7680 -5.2378 3.5526 2.1808 28 30 31 0 0
30 H61 H_AMI 0 0.3350 -6.1905 3.8024 1.9570 29 0 0 0 32
31 H62 H_AMI 0 0.3240 -4.8967 3.6581 3.1256 29 0 0 0 32
32 Q6 PSEUD 0 0.0000 -5.5436 3.7303 2.5413 0 0 0 0 0
33 C5 C_ARO 0 -0.0970 -3.0716 2.6978 1.4177 23 28 34 0 0
34 N7 N_AMI 0 -0.5430 -2.2897 2.7047 2.5414 33 35 0 0 0
35 C8 C_ARO 0 0.2630 -1.1186 2.2402 2.1184 22 34 36 0 0
36 H8 H_ARO 0 0.0620 -0.2357 2.0985 2.7240 35 0 0 0 0
37 O3' O_EST 0 -0.5090 2.6047 0.9094 -1.3466 13 38 0 0 0
38 P P_ALI 0 1.3850 3.5778 2.1447 -1.6417 37 0 0 0 0
RESIDUE RADE 10 38 3 37
1 ZETA 0 0 0.00 1 2 3 6 0
2 ALPHA 0 0 0.00 2 3 6 7 0
3 BETA 0 0 0.00 3 6 7 11 0
4 GAMMA 0 0 0.00 6 7 11 13 0
5 DELTA 0 0 0.00 7 11 13 37 0
6 NU2 0 0 0.00 11 13 15 19 36
7 HOXI 0 0 0.00 13 15 17 18 18
8 NU1 0 0 0.00 13 15 19 21 36
9 CHI 0 0 0.00 21 19 22 23 36
10 EPSI 0 0 0.00 11 13 37 38 0
1 C3' C_ALI 0 0.3030 -0.9681 -5.8551 2.5577 2 0 0 0 0
2 O3' O_EST 0 -0.5090 -0.6348 -4.7127 1.7719 1 3 0 0 0
3 P P_ALI 0 1.3850 0.4817 -3.6875 2.2842 2 4 5 6 0
4 OP1 O_BYL 0 -0.8470 1.7976 -4.3635 2.3259 3 0 0 0 0
5 OP2 O_BYL 0 -0.8470 0.0167 -3.0215 3.5214 3 0 0 0 0
6 O5' O_EST 0 -0.5090 0.5255 -2.5916 1.1193 3 7 0 0 0
7 C5' C_ALI 0 0.1800 1.4216 -1.4863 1.2135 6 8 9 11 0
8 H5' H_ALI 0 0.0080 2.4568 -1.8260 1.2707 7 0 0 0 10
9 H5" H_ALI 0 0.0080 1.2157 -0.8907 2.1041 7 0 0 0 10
10 Q5' PSEUD 0 0.0000 1.8362 -1.3584 1.6874 0 0 0 0 0
11 C4' C_ALI 0 0.1000 1.2779 -0.5959 0.0000 7 12 13 21 0
12 H4' H_ALI 0 0.0610 1.5099 -1.1747 -0.8952 11 0 0 0 0
13 C3' C_ALI 0 0.3030 2.1963 0.6228 0.0000 11 14 15 37 0
14 H3' H_ALI 0 0.0070 3.1027 0.4293 0.5756 13 0 0 0 0
15 C2' C_ALI 0 0.1010 1.3731 1.7403 0.5780 13 16 17 19 0
16 H2' H_ALI 0 0.0080 1.4019 1.6718 1.6635 15 0 0 0 0
17 O2' O_HYD 0 -0.5460 1.9936 2.8894 0.0464 15 18 0 0 0
18 HO2' H_OXY 0 0.3240 2.1370 3.5157 0.7597 17 0 0 0 0
19 C1' C_ALI 0 0.1170 0.0000 1.4100 0.0000 15 20 21 22 0
20 H1' H_ALI 0 0.0540 -0.0659 1.7932 -1.0183 19 0 0 0 0
21 O4' O_EST 0 -0.3430 0.0000 0.0000 0.0000 11 19 0 0 0
22 N9 N_AMI 0 -0.0730 -1.1209 1.9441 0.8017 19 23 35 0 0
23 C4 C_ARO 0 0.5460 -2.3784 2.2371 0.3436 22 24 33 0 0
24 N3 N_AMI 0 -0.7280 -2.8170 2.0867 -0.9370 23 25 0 0 0
25 C2 C_ARO 0 0.6610 -4.1036 2.4736 -1.0196 24 26 27 0 0
26 H2 H_ARO 0 -0.0320 -4.6227 2.4240 -1.9654 25 0 0 0 0
27 N1 N_AMI 0 -0.7740 -4.9152 2.9484 -0.0482 25 28 0 0 0
28 C6 C_ARO 0 0.7690 -4.4155 3.0749 1.2114 27 29 33 0 0
29 N6 N_AMI 0 -0.7680 -5.2378 3.5526 2.1808 28 30 31 0 0
30 H61 H_AMI 0 0.3350 -6.1905 3.8024 1.9570 29 0 0 0 32
31 H62 H_AMI 0 0.3240 -4.8967 3.6581 3.1256 29 0 0 0 32
32 Q6 PSEUD 0 0.0000 -5.5436 3.7303 2.5413 0 0 0 0 0
33 C5 C_ARO 0 -0.0970 -3.0716 2.6978 1.4177 23 28 34 0 0
34 N7 N_AMI 0 -0.5430 -2.2897 2.7047 2.5414 33 35 0 0 0
35 C8 C_ARO 0 0.2630 -1.1186 2.2402 2.1184 22 34 36 0 0
36 H8 H_ARO 0 0.0620 -0.2357 2.0985 2.7240 35 0 0 0 0
37 O3' O_EST 0 -0.5090 2.6047 0.9094 -1.3466 13 38 0 0 0
38 P P_ALI 0 1.3850 3.5778 2.1447 -1.6417 37 0 0 0 0
RESIDUE RAD+ 10 39 3 38 6
1 ZETA 0 0 0.00 1 2 3 6 0
2 ALPHA 0 0 0.00 2 3 6 7 0
3 BETA 0 0 0.00 3 6 7 11 0
4 GAMMA 0 0 0.00 6 7 11 13 0
5 DELTA 0 0 0.00 7 11 13 37 0
6 NU2 0 0 0.00 11 13 15 19 37
7 HOXI 0 0 0.00 13 15 17 18 18
8 NU1 0 0 0.00 13 15 19 21 37
9 CHI 0 0 0.00 21 19 22 23 37
10 EPSI 0 0 0.00 11 13 38 39 0
1 C3' C_ALI 0 0.2022 -0.9681 -5.8551 2.5577 2 0 0 0 0
2 O3' O_EST 0 -0.5246 -0.6348 -4.7127 1.7719 1 3 0 0 0
3 P P_ALI 0 1.1662 0.4817 -3.6875 2.2842 2 4 5 6 0
4 OP1 O_BYL 0 -0.7760 1.7976 -4.3635 2.3259 3 0 0 0 0
5 OP2 O_BYL 0 -0.7760 0.0167 -3.0215 3.5214 3 0 0 0 0
6 O5' O_EST 0 -0.4989 0.5255 -2.5916 1.1193 3 7 0 0 0
7 C5' C_ALI 0 0.0558 1.4216 -1.4863 1.2135 6 8 9 11 0
8 H5' H_ALI 0 0.0679 2.4568 -1.8260 1.2707 7 0 0 0 10
9 H5" H_ALI 0 0.0679 1.2157 -0.8907 2.1041 7 0 0 0 10
10 Q5' PSEUD 0 0.0000 1.8362 -1.3584 1.6874 0 0 0 0 0
11 C4' C_ALI 0 0.1065 1.2779 -0.5959 0.0000 7 12 21 13 0
12 H4' H_ALI 0 0.1174 1.5099 -1.1747 -0.8952 11 0 0 0 0
13 C3' C_ALI 0 0.2022 2.1963 0.6228 0.0000 11 15 14 37 0
14 H3' H_ALI 0 0.0615 3.1027 0.4293 0.5756 13 0 0 0 0
15 C2' C_ALI 0 0.0670 1.3731 1.7403 0.5780 19 16 17 13 0
16 H2' H_ALI 0 0.0972 1.4019 1.6718 1.6635 15 0 0 0 0
17 O2' O_HYD 0 -0.6139 1.9936 2.8894 0.0464 15 18 0 0 0
18 HO2' H_OXY 0 0.4186 2.1370 3.5157 0.7597 17 0 0 0 0
19 C1' C_ALI 0 0.0394 0.0000 1.4100 0.0000 21 20 22 15 0
20 H1' H_ALI 0 0.2007 -0.0659 1.7932 -1.0183 19 0 0 0 0
21 O4' O_EST 0 -0.3548 0.0000 0.0000 0.0000 11 19 0 0 0
22 N9 N_AMI 0 -0.0251 -1.1209 1.9441 0.8017 19 23 35 0 0
23 C4 C_ARO 0 0.3053 -2.3784 2.2371 0.3436 22 24 33 0 0
24 N3 N_AMI 0 -0.6997 -2.8170 2.0867 -0.9370 23 25 0 0 0
25 C2 C_ARO 0 0.5875 -4.1036 2.4736 -1.0196 24 26 27 0 0
26 H2 H_ARO 0 0.0473 -4.6227 2.4240 -1.9654 25 0 0 0 0
27 N1 N_AMI 0 -0.7615 -4.9152 2.9484 -0.0482 25 27 28 0 0
28 H1 H_AMI 0 0.3154 -5.8708 3.2035 -0.2527 28 0 0 0 0
29 C6 C_ARO 0 0.7009 -4.4155 3.0749 1.2114 27 30 34 0 0
30 N6 N_AMI 0 -0.9019 -5.2378 3.5526 2.1808 29 31 32 0 0
31 H61 H_AMI 0 0.4115 -6.1905 3.8024 1.9570 30 0 0 0 33
32 H62 H_AMI 0 0.4115 -4.8967 3.6581 3.1256 30 0 0 0 33
33 Q6 PSEUD 0 0.0000 -5.5436 3.7303 2.5413 0 0 0 0 0
34 C5 C_ARO 0 0.0515 -3.0716 2.6978 1.4177 24 29 35 0 0
35 N7 N_AMI 0 -0.6073 -2.2897 2.7047 2.5414 34 36 0 0 0
36 C8 C_ARO 0 0.2006 -1.1186 2.2402 2.1184 22 35 37 0 0
37 H8 H_ARO 0 0.1553 -0.2357 2.0985 2.7240 36 0 0 0 0
38 O3' O_EST 0 -0.5246 2.6047 0.9094 -1.3466 13 39 0 0 0
39 P P_ALI 0 0.0000 3.5778 2.1447 -1.6417 38 0 0 0 0
1 IMPRO 36 23 22 19
2 IMPRO 28 31 30 32
3 IMPRO 35 22 36 37
4 IMPRO 27 24 25 26
5 IMPRO 34 27 29 30
6 IMPRO 25 29 27 28
RESIDUE CYT 9 36 3 35
1 ZETA 0 0 0.00 1 2 3 6 0
2 ALPHA 0 0 0.00 2 3 6 7 0
3 BETA 0 0 0.00 3 6 7 11 0
4 GAMMA 0 0 0.00 6 7 11 13 0
5 DELTA 0 0 0.0000 7 11 13 35 0
6 NU2 0 0 0.0000 11 13 15 19 34
7 NU1 0 0 0.0000 13 15 19 21 34
8 CHI 0 0 0.0000 21 19 22 23 34
9 EPSI 0 0 0.0000 11 13 35 36 0
1 C3' C_ALI 0 0.2330 -0.9681 -5.8551 2.5577 2 0 0 0 0
2 O3' O_EST 0 -0.5090 -0.6348 -4.7127 1.7719 1 3 0 0 0
3 P P_ALI 0 1.3850 0.4817 -3.6875 2.2842 2 4 5 6 0
4 OP1 O_BYL 0 -0.8470 1.7976 -4.3635 2.3259 3 0 0 0 0
5 OP2 O_BYL 0 -0.8470 0.0167 -3.0215 3.5214 3 0 0 0 0
6 O5' O_EST 0 -0.5090 0.5255 -2.5916 1.1193 3 7 0 0 0
7 C5' C_ALI 0 0.1180 1.4216 -1.4863 1.2135 6 8 9 11 0
8 H5' H_ALI 0 0.0210 2.4568 -1.8260 1.2707 7 0 0 0 10
9 H5" H_ALI 0 0.0210 1.2157 -0.8907 2.1041 7 0 0 0 10
10 Q5' PSEUD 0 0.0000 1.8362 -1.3584 1.6874 0 0 0 0 0
11 C4' C_ALI 0 0.0360 1.2779 -0.5959 0.0000 7 12 21 13 0
12 H4' H_ALI 0 0.0560 1.5099 -1.1747 -0.8952 11 0 0 0 0
13 C3' C_ALI 0 0.2330 2.1963 0.6228 0.0000 11 15 14 35 0
14 H3' H_ALI 0 0.0250 3.1027 0.4293 0.5756 13 0 0 0 0
15 C2' C_ALI 0 -0.3070 1.3731 1.7403 0.5780 19 16 17 13 0
16 H2' H_ALI 0 0.0810 1.4019 1.6718 1.6635 15 0 0 0 18
17 H2" H_ALI 0 0.0810 1.7912 2.6897 0.2499 15 0 0 0 18
18 Q2' PSEUD 0 0.0000 1.5965 2.1808 0.9567 0 0 0 0 0
19 C1' C_ALI 0 0.3760 0.0000 1.4100 0.0000 21 20 22 15 0
20 H1' H_ALI 0 0.0090 -0.0659 1.7932 -1.0183 19 0 0 0 0
21 O4' O_EST 0 -0.3680 0.0000 0.0000 0.0000 11 19 0 0 0
22 N1 N_AMI 0 -0.1870 -1.1209 1.9441 0.8017 19 23 33 0 0
23 C2 C_ARO 0 0.8590 -2.3304 2.1782 0.1493 22 24 25 0 0
24 O2 O_BYL 0 -0.5080 -2.4085 1.9304 -1.0590 23 0 0 0 0
25 N3 N_AMI 0 -0.8600 -3.3653 2.6642 0.8578 23 26 0 0 0
26 C4 C_ARO 0 0.9350 -3.2644 2.9228 2.1462 25 27 31 0 0
27 N4 N_AMI 0 -0.8340 -4.2972 3.4021 2.8279 26 28 29 0 0
28 H41 H_AMI 0 0.3510 -5.1756 3.5735 2.3597 27 0 0 0 30
29 H42 H_AMI 0 0.3290 -4.2049 3.5955 3.8149 27 0 0 0 30
30 Q4 PSEUD 0 0.0000 -4.6903 3.5845 3.0873 0 0 0 0 0
31 C5 C_ARO 0 -0.5760 -2.0221 2.6890 2.8462 26 32 33 0 0
32 H5 H_ARO 0 0.1530 -1.9484 2.9039 3.9020 31 0 0 0 0
33 C6 C_ARO 0 0.1850 -0.9996 2.2045 2.1264 22 31 34 0 0
34 H6 H_ARO 0 0.0980 -0.0488 2.0117 2.6008 33 0 0 0 0
35 O3' O_EST 0 -0.5090 2.6047 0.9094 -1.3466 13 36 0 0 0
36 P P_ALI 0 1.3850 3.5778 2.1447 -1.6417 35 0 0 0 0
RESIDUE RCYT 10 36 3 35
1 ZETA 0 0 0.00 1 2 3 6 0
2 ALPHA 0 0 0.00 2 3 6 7 0
3 BETA 0 0 0.00 3 6 7 11 0
4 GAMMA 0 0 0.00 6 7 11 13 0
5 DELTA 0 0 0.00 7 11 13 35 0
6 NU2 0 0 0.00 11 13 15 19 34
7 HOXI 0 0 0.00 13 15 17 18 18
8 NU1 0 0 0.00 13 15 19 21 34
9 CHI 0 0 0.00 21 19 22 23 34
10 EPSI 0 0 0.00 11 13 35 36 0
1 C3' C_ALI 0 0.3030 -0.9681 -5.8551 2.5577 2 0 0 0 0
2 O3' O_EST 0 -0.5090 -0.6348 -4.7127 1.7719 1 3 0 0 0
3 P P_ALI 0 1.3850 0.4817 -3.6875 2.2842 2 4 5 6 0
4 OP1 O_BYL 0 -0.8470 1.7976 -4.3635 2.3259 3 0 0 0 0
5 OP2 O_BYL 0 -0.8470 0.0167 -3.0215 3.5214 3 0 0 0 0
6 O5' O_EST 0 -0.5090 0.5255 -2.5916 1.1193 3 7 0 0 0
7 C5' C_ALI 0 0.1800 1.4216 -1.4863 1.2135 6 8 9 11 0
8 H5' H_ALI 0 0.0080 2.4568 -1.8260 1.2707 7 0 0 0 10
9 H5" H_ALI 0 0.0080 1.2157 -0.8907 2.1041 7 0 0 0 10
10 Q5' PSEUD 0 0.0000 1.8362 -1.3584 1.6874 0 0 0 0 0
11 C4' C_ALI 0 0.1000 1.2779 -0.5959 0.0000 7 12 13 21 0
12 H4' H_ALI 0 0.0610 1.5099 -1.1747 -0.8952 11 0 0 0 0
13 C3' C_ALI 0 0.3030 2.1963 0.6228 0.0000 11 14 15 35 0
14 H3' H_ALI 0 0.0070 3.1027 0.4293 0.5756 13 0 0 0 0
15 C2' C_ALI 0 0.1010 1.3731 1.7403 0.5780 13 16 17 19 0
16 H2' H_ALI 0 0.0080 1.4019 1.6718 1.6635 15 0 0 0 0
17 O2' O_HYD 0 -0.5460 1.9936 2.8894 0.0464 15 18 0 0 0
18 HO2' H_OXY 0 0.3240 2.1370 3.5157 0.7597 17 0 0 0 0
19 C1' C_ALI 0 0.1170 0.0000 1.4100 0.0000 15 20 21 22 0
20 H1' H_ALI 0 0.0540 -0.0659 1.7932 -1.0183 19 0 0 0 0
21 O4' O_EST 0 -0.3430 0.0000 0.0000 0.0000 11 19 0 0 0
22 N1 N_AMI 0 -0.1870 -1.1209 1.9441 0.8017 19 23 33 0 0
23 C2 C_ARO 0 0.8590 -2.3304 2.1782 0.1493 22 24 25 0 0
24 O2 O_BYL 0 -0.5080 -2.4085 1.9304 -1.0590 23 0 0 0 0
25 N3 N_AMI 0 -0.8600 -3.3653 2.6642 0.8578 23 26 0 0 0
26 C4 C_ARO 0 0.9350 -3.2644 2.9228 2.1462 25 27 31 0 0
27 N4 N_AMI 0 -0.8340 -4.2972 3.4021 2.8279 26 28 29 0 0
28 H41 H_AMI 0 0.3510 -5.1756 3.5735 2.3597 27 0 0 0 30
29 H42 H_AMI 0 0.3290 -4.2049 3.5955 3.8149 27 0 0 0 30
30 Q4 PSEUD 0 0.0000 -4.6903 3.5845 3.0873 0 0 0 0 0
31 C5 C_ARO 0 -0.5760 -2.0221 2.6890 2.8462 26 32 33 0 0
32 H5 H_ARO 0 0.1530 -1.9484 2.9039 3.9020 31 0 0 0 0
33 C6 C_ARO 0 0.1850 -0.9996 2.2045 2.1264 22 31 34 0 0
34 H6 H_ARO 0 0.0980 -0.0488 2.0117 2.6008 33 0 0 0 0
35 O3' O_EST 0 -0.5090 2.6047 0.9094 -1.3466 13 36 0 0 0
36 P P_ALI 0 1.3850 3.5778 2.1447 -1.6417 35 0 0 0 0
RESIDUE GUA 9 39 3 38
1 ZETA 0 0 0.0000 1 2 3 6 0
2 ALPHA 0 0 0.0000 2 3 6 7 0
3 BETA 0 0 0.0000 3 6 7 11 0
4 GAMMA 0 0 0.0000 6 7 11 13 0
5 DELTA 0 0 0.0000 7 11 13 38 0
6 NU2 0 0 0.0000 11 13 15 19 37
7 NU1 0 0 0.0000 13 15 19 21 37
8 CHI 0 0 0.0000 21 19 22 23 37
9 EPSI 0 0 0.0000 11 13 38 39 0
1 C3' C_ALI 0 0.2330 -0.9681 -5.8551 2.5577 2 0 0 0 0
2 O3' O_EST 0 -0.5090 -0.6348 -4.7127 1.7719 1 3 0 0 0
3 P P_ALI 0 1.3850 0.4817 -3.6875 2.2842 2 4 5 6 0
4 OP1 O_BYL 0 -0.8470 1.7976 -4.3635 2.3259 3 0 0 0 0
5 OP2 O_BYL 0 -0.8470 0.0167 -3.0215 3.5214 3 0 0 0 0
6 O5' O_EST 0 -0.5090 0.5255 -2.5916 1.1193 3 7 0 0 0
7 C5' C_ALI 0 0.1180 1.4216 -1.4863 1.2135 6 8 9 11 0
8 H5' H_ALI 0 0.0210 2.4568 -1.8260 1.2707 7 0 0 0 10
9 H5" H_ALI 0 0.0210 1.2157 -0.8907 2.1041 7 0 0 0 10
10 Q5' PSEUD 0 0.0000 1.8362 -1.3584 1.6874 0 0 0 0 0
11 C4' C_ALI 0 0.0360 1.2779 -0.5959 0.0000 7 12 21 13 0
12 H4' H_ALI 0 0.0560 1.5099 -1.1747 -0.8952 11 0 0 0 0
13 C3' C_ALI 0 0.2330 2.1963 0.6228 0.0000 11 15 14 38 0
14 H3' H_ALI 0 0.0250 3.1027 0.4293 0.5756 13 0 0 0 0
15 C2' C_ALI 0 -0.3070 1.3731 1.7403 0.5780 19 16 17 13 0
16 H2' H_ALI 0 0.0810 1.4019 1.6718 1.6635 15 0 0 0 18
17 H2" H_ALI 0 0.0810 1.7912 2.6897 0.2499 15 0 0 0 18
18 Q2' PSEUD 0 0.0000 1.5965 2.1808 0.9567 0 0 0 0 0
19 C1' C_ALI 0 0.3760 0.0000 1.4100 0.0000 21 20 22 15 0
20 H1' H_ALI 0 0.0090 -0.0659 1.7932 -1.0183 19 0 0 0 0
21 O4' O_EST 0 -0.3680 0.0000 0.0000 0.0000 11 19 0 0 0
22 N9 N_AMI 0 -0.0420 -1.1209 1.9441 0.8017 19 23 36 0 0
23 C4 C_ARO 0 0.3910 -2.3784 2.2371 0.3436 22 24 34 0 0
24 N3 N_AMI 0 -0.7090 -2.8170 2.0867 -0.9370 23 25 0 0 0
25 C2 C_ARO 0 0.8710 -4.1036 2.4736 -1.0196 24 26 30 0 0
26 N2 N_AMI 0 -0.7780 -4.7356 2.4092 -2.1892 25 27 28 0 0
27 H21 H_AMI 0 0.3250 -5.7010 2.6979 -2.2581 26 0 0 0 29
28 H22 H_AMI 0 0.3390 -4.2498 2.0716 -3.0078 26 0 0 0 29
29 Q2 PSEUD 0 0.0000 -4.9754 2.3848 -2.6330 0 0 0 0 0
30 N1 N_AMI 0 -0.7290 -4.9152 2.9484 -0.0482 25 31 32 0 0
31 H1 H_AMI 0 0.3360 -5.8690 3.2001 -0.2652 30 0 0 0 0
32 C6 C_ARO 0 0.6900 -4.4155 3.0749 1.2114 30 33 34 0 0
33 O6 O_BYL 0 -0.4580 -5.1745 3.5092 2.0764 32 0 0 0 0
34 C5 C_ARO 0 -0.0600 -3.0716 2.6978 1.4177 23 32 35 0 0
35 N7 N_AMI 0 -0.5430 -2.2897 2.7047 2.5414 34 36 0 0 0
36 C8 C_ARO 0 0.2660 -1.1186 2.2402 2.1184 22 35 37 0 0
37 H8 H_ARO 0 0.0460 -0.2357 2.0985 2.7240 36 0 0 0 0
38 O3' O_EST 0 -0.5090 2.6047 0.9094 -1.3466 13 39 0 0 0
39 P P_ALI 0 1.3850 3.5778 2.1447 -1.6417 38 0 0 0 0
RESIDUE RGUA 10 39 3 38
1 ZETA 0 0 0.00 1 2 3 6 0
2 ALPHA 0 0 0.00 2 3 6 7 0
3 BETA 0 0 0.00 3 6 7 11 0
4 GAMMA 0 0 0.00 6 7 11 13 0
5 DELTA 0 0 0.00 7 11 13 38 0
6 NU2 0 0 0.00 11 13 15 19 37
7 HOXI 0 0 0.00 13 15 17 18 18
8 NU1 0 0 0.00 13 15 19 21 37
9 CHI 0 0 0.00 21 19 22 23 37
10 EPSI 0 0 0.00 11 13 38 39 0
1 C3' C_ALI 0 0.3030 -0.9681 -5.8551 2.5577 2 0 0 0 0
2 O3' O_EST 0 -0.5090 -0.6348 -4.7127 1.7719 1 3 0 0 0
3 P P_ALI 0 1.3850 0.4817 -3.6875 2.2842 2 4 5 6 0
4 OP1 O_BYL 0 -0.8470 1.7976 -4.3635 2.3259 3 0 0 0 0
5 OP2 O_BYL 0 -0.8470 0.0167 -3.0215 3.5214 3 0 0 0 0
6 O5' O_EST 0 -0.5090 0.5255 -2.5916 1.1193 3 7 0 0 0
7 C5' C_ALI 0 0.1800 1.4216 -1.4863 1.2135 6 8 9 11 0
8 H5' H_ALI 0 0.0080 2.4568 -1.8260 1.2707 7 0 0 0 10
9 H5" H_ALI 0 0.0080 1.2157 -0.8907 2.1041 7 0 0 0 10
10 Q5' PSEUD 0 0.0000 1.8362 -1.3584 1.6874 0 0 0 0 0
11 C4' C_ALI 0 0.1000 1.2779 -0.5959 0.0000 7 12 13 21 0
12 H4' H_ALI 0 0.0610 1.5099 -1.1747 -0.8952 11 0 0 0 0
13 C3' C_ALI 0 0.3030 2.1963 0.6228 0.0000 11 14 15 38 0
14 H3' H_ALI 0 0.0070 3.1027 0.4293 0.5756 13 0 0 0 0
15 C2' C_ALI 0 0.1010 1.3731 1.7403 0.5780 13 16 17 19 0
16 H2' H_ALI 0 0.0080 1.4019 1.6718 1.6635 15 0 0 0 0
17 O2' O_HYD 0 -0.5460 1.9936 2.8894 0.0464 15 18 0 0 0
18 HO2' H_OXY 0 0.3240 2.1370 3.5157 0.7597 17 0 0 0 0
19 C1' C_ALI 0 0.1170 0.0000 1.4100 0.0000 15 20 21 22 0
20 H1' H_ALI 0 0.0540 -0.0659 1.7932 -1.0183 19 0 0 0 0
21 O4' O_EST 0 -0.3430 0.0000 0.0000 0.0000 11 19 0 0 0
22 N9 N_AMI 0 -0.0420 -1.1209 1.9441 0.8017 19 23 36 0 0
23 C4 C_ARO 0 0.3910 -2.3784 2.2371 0.3436 22 24 34 0 0
24 N3 N_AMI 0 -0.7090 -2.8170 2.0867 -0.9370 23 25 0 0 0
25 C2 C_ARO 0 0.8710 -4.1036 2.4736 -1.0196 24 26 30 0 0
26 N2 N_AMI 0 -0.7780 -4.7356 2.4092 -2.1892 25 27 28 0 0
27 H21 H_AMI 0 0.3250 -5.7010 2.6979 -2.2581 26 0 0 0 29
28 H22 H_AMI 0 0.3390 -4.2498 2.0716 -3.0078 26 0 0 0 29
29 Q2 PSEUD 0 0.0000 -4.9754 2.3848 -2.6330 0 0 0 0 0
30 N1 N_AMI 0 -0.7290 -4.9152 2.9484 -0.0482 25 31 32 0 0
31 H1 H_AMI 0 0.3360 -5.8690 3.2001 -0.2652 30 0 0 0 0
32 C6 C_ARO 0 0.6900 -4.4155 3.0749 1.2114 30 33 34 0 0
33 O6 O_BYL 0 -0.4580 -5.1745 3.5092 2.0764 32 0 0 0 0
34 C5 C_ARO 0 -0.0600 -3.0716 2.6978 1.4177 23 32 35 0 0
35 N7 N_AMI 0 -0.5430 -2.2897 2.7047 2.5414 34 36 0 0 0
36 C8 C_ARO 0 0.2660 -1.1186 2.2402 2.1184 22 35 37 0 0
37 H8 H_ARO 0 0.0460 -0.2357 2.0985 2.7240 36 0 0 0 0
38 O3' O_EST 0 -0.5090 2.6047 0.9094 -1.3466 36 39 0 0 0
39 P P_ALI 0 1.3850 3.5778 2.1447 -1.6417 38 0 0 0 0
RESIDUE THY 10 38 3 37
1 ZETA 0 0 0.00 1 2 3 6 0
2 ALPHA 0 0 0.00 2 3 6 7 0
3 BETA 0 0 0.00 3 6 7 11 0
4 GAMMA 0 0 0.00 6 7 11 13 0
5 DELTA 0 0 0.0000 7 11 13 37 0
6 NU2 0 0 0.0000 11 13 15 19 36
7 NU1 0 0 0.0000 13 15 19 21 36
8 CHI 0 0 0.0000 21 19 22 23 36
9 CHI2 0 0 0.00 27 29 30 31 33
10 EPSI 0 0 0.00 11 13 37 38 0
1 C3' C_ALI 0 0.2330 -0.9681 -5.8551 2.5577 2 0 0 0 0
2 O3' O_EST 0 -0.5090 -0.6348 -4.7127 1.7719 1 3 0 0 0
3 P P_ALI 0 1.3850 0.4817 -3.6875 2.2842 2 4 5 6 0
4 OP1 O_BYL 0 -0.8470 1.7976 -4.3635 2.3259 3 0 0 0 0
5 OP2 O_BYL 0 -0.8470 0.0167 -3.0215 3.5214 3 0 0 0 0
6 O5' O_EST 0 -0.5090 0.5255 -2.5916 1.1193 3 7 0 0 0
7 C5' C_ALI 0 0.1180 1.4216 -1.4863 1.2135 6 8 9 11 0
8 H5' H_ALI 0 0.0210 2.4568 -1.8260 1.2707 7 0 0 0 10
9 H5" H_ALI 0 0.0210 1.2157 -0.8907 2.1041 7 0 0 0 10
10 Q5' PSEUD 0 0.0000 1.8362 -1.3584 1.6874 0 0 0 0 0
11 C4' C_ALI 0 0.0360 1.2779 -0.5959 0.0000 7 12 21 13 0
12 H4' H_ALI 0 0.0560 1.5099 -1.1747 -0.8952 11 0 0 0 0
13 C3' C_ALI 0 0.2330 2.1963 0.6228 0.0000 11 15 14 37 0
14 H3' H_ALI 0 0.0250 3.1027 0.4293 0.5756 13 0 0 0 0
15 C2' C_ALI 0 -0.3070 1.3731 1.7403 0.5780 19 16 17 13 0
16 H2' H_ALI 0 0.0810 1.4019 1.6718 1.6635 15 0 0 0 18
17 H2" H_ALI 0 0.0810 1.7912 2.6897 0.2499 15 0 0 0 18
18 Q2' PSEUD 0 0.0000 1.5965 2.1808 0.9567 0 0 0 0 0
19 C1' C_ALI 0 0.3760 0.0000 1.4100 0.0000 21 20 22 15 0
20 H1' H_ALI 0 0.0090 -0.0659 1.7932 -1.0183 19 0 0 0 0
21 O4' O_EST 0 -0.3680 0.0000 0.0000 0.0000 11 19 0 0 0
22 N1 N_AMI 0 -0.2170 -1.1209 1.9441 0.8017 19 23 35 0 0
23 C2 C_ARO 0 0.8490 -2.2881 2.1620 0.1364 22 24 25 0 0
24 O2 O_BYL 0 -0.4880 -2.4402 1.9414 -1.0548 23 0 0 0 0
25 N3 N_AMI 0 -0.8510 -3.3338 2.6596 0.8814 23 26 27 0 0
26 H3 H_AMI 0 0.3550 -4.2250 2.8415 0.4424 25 0 0 0 0
27 C4 C_ARO 0 0.8090 -3.2471 2.9346 2.2228 25 28 29 0 0
28 O4 O_BYL 0 -0.4640 -4.2464 3.3768 2.7874 27 0 0 0 0
29 C5 C_ARO 0 -0.1760 -2.0063 2.6890 2.8681 27 30 35 0 0
30 C7 C_ALI 0 -0.3820 -1.8531 2.9733 4.3432 29 31 32 33 0
31 H71 H_ALI 0 0.1140 -0.8409 2.7265 4.6636 30 0 0 0 34
32 H72 H_ALI 0 0.1140 -2.5641 2.3728 4.9107 30 0 0 0 34
33 H73 H_ALI 0 0.1140 -2.0420 4.0291 4.5373 30 0 0 0 34
34 Q7 PSEUD 0 0.0000 -1.8157 3.0428 4.7039 0 0 0 0 0
35 C6 C_ARO 0 0.0340 -1.0061 2.2067 2.1270 22 29 36 0 0
36 H6 H_ARO 0 0.1340 -0.0464 2.0062 2.5799 35 0 0 0 0
37 O3' O_EST 0 -0.5090 2.6047 0.9094 -1.3466 13 38 0 0 0
38 P P_ALI 0 1.3850 3.5778 2.1447 -1.6417 37 0 0 0 0
RESIDUE URA 10 34 3 33
1 ZETA 0 0 0.00 1 2 3 6 0
2 ALPHA 0 0 0.00 2 3 6 7 0
3 BETA 0 0 0.00 3 6 7 11 0
4 GAMMA 0 0 0.00 6 7 11 13 0
5 DELTA 0 0 0.00 7 11 13 33 0
6 NU2 0 0 0.00 11 13 15 19 32
7 HOXI 0 0 0.00 13 15 17 18 18
8 NU1 0 0 0.00 13 15 19 21 32
9 CHI 0 0 0.00 21 19 22 23 32
10 EPSI 0 0 0.00 11 13 33 34 0
1 C3' C_ALI 0 0.3030 -0.9681 -5.8551 2.5577 2 0 0 0 0
2 O3' O_EST 0 -0.5090 -0.6348 -4.7127 1.7719 1 3 0 0 0
3 P P_ALI 0 1.3850 0.4817 -3.6875 2.2842 2 4 5 6 0
4 OP1 O_BYL 0 -0.8470 1.7976 -4.3635 2.3259 3 0 0 0 0
5 OP2 O_BYL 0 -0.8470 0.0167 -3.0215 3.5214 3 0 0 0 0
6 O5' O_EST 0 -0.5090 0.5255 -2.5916 1.1193 3 7 0 0 0
7 C5' C_ALI 0 0.1800 1.4216 -1.4863 1.2135 6 8 9 11 0
8 H5' H_ALI 0 0.0080 2.4568 -1.8260 1.2707 7 0 0 0 10
9 H5" H_ALI 0 0.0080 1.2157 -0.8907 2.1041 7 0 0 0 10
10 Q5' PSEUD 0 0.0000 1.8362 -1.3584 1.6874 0 0 0 0 0
11 C4' C_ALI 0 0.1000 1.2779 -0.5959 0.0000 7 12 13 21 0
12 H4' H_ALI 0 0.0610 1.5099 -1.1747 -0.8952 11 0 0 0 0
13 C3' C_ALI 0 0.3030 2.1963 0.6228 0.0000 11 14 15 33 0
14 H3' H_ALI 0 0.0070 3.1027 0.4293 0.5756 13 0 0 0 0
15 C2' C_ALI 0 0.1010 1.3731 1.7403 0.5780 13 16 17 19 0
16 H2' H_ALI 0 0.0080 1.4019 1.6718 1.6635 15 0 0 0 0
17 O2' O_HYD 0 -0.5460 1.9936 2.8894 0.0464 15 18 0 0 0
18 HO2' H_OXY 0 0.3240 2.1370 3.5157 0.7597 17 0 0 0 0
19 C1' C_ALI 0 0.1170 0.0000 1.4100 0.0000 15 20 21 22 0
20 H1' H_ALI 0 0.0540 -0.0659 1.7932 -1.0183 19 0 0 0 0
21 O4' O_EST 0 -0.3430 0.0000 0.0000 0.0000 11 19 0 0 0
22 N1 N_AMI 0 -0.1590 -1.1209 1.9441 0.8017 19 23 31 0 0
23 C2 C_ARO 0 0.7750 -2.2881 2.1620 0.1364 22 24 25 0 0
24 O2 O_BYL 0 -0.4720 -2.4402 1.9414 -1.0548 23 0 0 0 0
25 N3 N_AMI 0 -0.7680 -3.3338 2.6596 0.8814 23 26 27 0 0
26 H3 H_AMI 0 0.3340 -4.2250 2.8415 0.4424 25 0 0 0 0
27 C4 C_ARO 0 0.8340 -3.2471 2.9346 2.2228 25 28 29 0 0
28 O4 O_BYL 0 -0.4740 -4.2464 3.3768 2.7874 27 0 0 0 0
29 C5 C_ARO 0 -0.5290 -2.0063 2.6890 2.8681 27 30 31 0 0
30 H5 C_ALI 0 0.1460 -1.8967 2.8923 3.9231 29 0 0 0 0
31 C6 C_ARO 0 0.1600 -1.0061 2.2067 2.1270 22 29 32 0 0
32 H6 H_ARO 0 0.0980 -0.0464 2.0062 2.5799 31 0 0 0 0
33 O3' O_EST 0 -0.5090 2.6047 0.9094 -1.3466 13 34 0 0 0
34 P P_ALI 0 1.3850 3.5778 2.1447 -1.6417 33 0 0 0 0
RESIDUE PL 1 6 3 5
1 LB 0 0 0.00 2 3 4 5 0
1 C PSEUD 0 0.0000 -0.6824 -1.1357 0.0000 0 0 0 0 0
2 O PSEUD 0 0.0000 -0.1723 -2.2550 0.0000 0 0 0 0 0
3 N PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
4 Q1 PSEUD 0 0.0000 0.9971 -0.0762 0.0000 0 0 0 0 0
5 Q2 PSEUD 0 0.0000 1.0733 0.9209 0.0000 0 0 0 0 0
6 Q3 PSEUD 0 0.0000 2.0704 0.8447 0.0000 0 0 0 0 0
RESIDUE NL 1 6 3 5
1 LB 0 0 0.00 2 3 4 5 0
1 C3' PSEUD 0 0.0000 -0.9681 -5.8551 2.5577 0 0 0 0 0
2 O3' PSEUD 0 0.0000 -0.6348 -4.7127 1.7719 0 0 0 0 0
3 P PSEUD 0 0.0000 0.4817 -3.6875 2.2842 0 0 0 0 0
4 Q1 PSEUD 0 0.0000 0.3487 -3.1324 1.4631 0 0 0 0 0
5 Q2 PSEUD 0 0.0000 1.0465 -2.4917 1.7833 0 0 0 0 0
6 Q3 PSEUD 0 0.0000 0.9136 -1.9366 0.9622 0 0 0 0 0
RESIDUE LL 1 6 3 5
1 LB 0 0 0.00 2 3 4 5 0
1 Q1 PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
2 Q2 PSEUD 0 0.0000 1.0000 0.0000 0.0000 0 0 0 0 0
3 Q3 PSEUD 0 0.0000 1.0000 1.0000 0.0000 0 0 0 0 0
4 Q1 PSEUD 0 0.0000 2.0000 1.0000 0.0000 0 0 0 0 0
5 Q2 PSEUD 0 0.0000 2.0000 0.0000 0.0000 0 0 0 0 0
6 Q3 PSEUD 0 0.0000 3.0000 0.0000 0.0000 0 0 0 0 0
RESIDUE LL2 1 6 3 5
1 LB 0 0 0.00 2 3 4 5 0
1 Q1 PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
2 Q2 PSEUD 0 0.0000 2.0000 0.0000 0.0000 0 0 0 0 0
3 Q3 PSEUD 0 0.0000 2.0000 2.0000 0.0000 0 0 0 0 0
4 Q1 PSEUD 0 0.0000 4.0000 2.0000 0.0000 0 0 0 0 0
5 Q2 PSEUD 0 0.0000 4.0000 0.0000 0.0000 0 0 0 0 0
6 Q3 PSEUD 0 0.0000 6.0000 0.0000 0.0000 0 0 0 0 0
RESIDUE LL5 1 6 3 5
1 LB 0 0 0.00 2 3 4 5 0
1 Q1 PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
2 Q2 PSEUD 0 0.0000 5.0000 0.0000 0.0000 0 0 0 0 0
3 Q3 PSEUD 0 0.0000 5.0000 5.0000 0.0000 0 0 0 0 0
4 Q1 PSEUD 0 0.0000 10.0000 5.0000 0.0000 0 0 0 0 0
5 Q2 PSEUD 0 0.0000 10.0000 0.0000 0.0000 0 0 0 0 0
6 Q3 PSEUD 0 0.0000 15.0000 0.0000 0.0000 0 0 0 0 0
RESIDUE LP 1 6 3 5
1 LB 0 0 0.00 2 3 4 5 0
1 Q1 PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
2 Q2 PSEUD 0 0.0000 1.0000 0.0000 0.0000 0 0 0 0 0
3 Q3 PSEUD 0 0.0000 1.0000 1.0000 0.0000 0 0 0 0 0
4 C PSEUD 0 0.0000 2.0000 1.0000 0.0000 0 0 0 0 0
5 O PSEUD 0 0.0000 2.0000 -0.2300 0.0000 0 0 0 0 0
6 N PSEUD 0 0.0000 3.0920 1.7505 0.0000 0 0 0 0 0
RESIDUE LN 1 6 3 5
1 LB 0 0 0.00 2 3 4 5 0
1 Q1 PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
2 Q2 PSEUD 0 0.0000 1.0000 0.0000 0.0000 0 0 0 0 0
3 Q3 PSEUD 0 0.0000 1.0000 1.0000 0.0000 0 0 0 0 0
4 C3' PSEUD 0 0.0000 2.0000 1.0000 0.0000 0 0 0 0 0
5 O3' PSEUD 0 0.0000 2.0000 -0.4260 0.0000 0 0 0 0 0
6 P PSEUD 0 0.0000 3.3856 -1.2260 0.0000 0 0 0 0 0
RESIDUE PLM 1 8 3 7
1 LB 0 0 0.00 2 3 4 6 0
1 C PSEUD 0 0.0000 -0.6824 -1.1357 0.0000 0 0 0 0 0
2 O PSEUD 0 0.0000 -0.1723 -2.2550 0.0000 0 0 0 0 0
3 N PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
4 Q1 PSEUD 0 0.0000 0.9971 -0.0762 0.0000 0 0 0 0 0
5 Q1' PSEUD 0 0.0000 0.9971 -0.0762 10.0000 0 0 0 0 0
6 Q2 PSEUD 0 0.0000 1.0733 0.9209 0.0000 0 0 0 0 0
7 Q2' PSEUD 0 0.0000 1.0733 0.9209 10.0000 0 0 0 0 0
8 Q3 PSEUD 0 0.0000 2.0704 0.8447 0.0000 0 0 0 0 0
RESIDUE NLM 1 8 3 7
1 LB 0 0 0.00 2 3 4 6 0
1 C3' PSEUD 0 0.0000 -0.9681 -5.8551 2.5577 0 0 0 0 0
2 O3' PSEUD 0 0.0000 -0.6348 -4.7127 1.7719 0 0 0 0 0
3 P PSEUD 0 0.0000 0.4817 -3.6875 2.2842 0 0 0 0 0
4 Q1 PSEUD 0 0.0000 0.3487 -3.1324 1.4631 0 0 0 0 0
5 Q1' PSEUD 0 0.0000 0.3487 -3.1324 10.0000 0 0 0 0 0
6 Q2 PSEUD 0 0.0000 1.0465 -2.4917 1.7833 0 0 0 0 0
7 Q2' PSEUD 0 0.0000 1.0465 -2.4917 10.0000 0 0 0 0 0
8 Q3 PSEUD 0 0.0000 0.9136 -1.9366 0.9622 0 0 0 0 0
RESIDUE LLM 1 9 3 8
1 LB 0 0 0.00 2 3 5 7 0
1 Q1 PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
2 Q2 PSEUD 0 0.0000 1.0000 0.0000 0.0000 0 0 0 0 0
3 Q3 PSEUD 0 0.0000 1.0000 1.0000 0.0000 0 0 0 0 0
4 Q3' PSEUD 0 0.0000 1.0000 1.0000 10.0000 0 0 0 0 0
5 Q1 PSEUD 0 0.0000 2.0000 1.0000 0.0000 0 0 0 0 0
6 Q1' PSEUD 0 0.0000 2.0000 1.0000 10.0000 0 0 0 0 0
7 Q2 PSEUD 0 0.0000 2.0000 0.0000 0.0000 0 0 0 0 0
8 Q2' PSEUD 0 0.0000 2.0000 0.0000 10.0000 0 0 0 0 0
9 Q3 PSEUD 0 0.0000 3.0000 0.0000 0.0000 0 0 0 0 0
RESIDUE LLM2 1 9 3 8
1 LB 0 0 0.00 2 3 5 7 0
1 Q1 PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
2 Q2 PSEUD 0 0.0000 2.0000 0.0000 0.0000 0 0 0 0 0
3 Q3 PSEUD 0 0.0000 2.0000 2.0000 0.0000 0 0 0 0 0
4 Q3' PSEUD 0 0.0000 2.0000 2.0000 10.0000 0 0 0 0 0
5 Q1 PSEUD 0 0.0000 4.0000 2.0000 0.0000 0 0 0 0 0
6 Q1' PSEUD 0 0.0000 4.0000 2.0000 10.0000 0 0 0 0 0
7 Q2 PSEUD 0 0.0000 4.0000 0.0000 0.0000 0 0 0 0 0
8 Q2' PSEUD 0 0.0000 4.0000 0.0000 10.0000 0 0 0 0 0
9 Q3 PSEUD 0 0.0000 6.0000 0.0000 0.0000 0 0 0 0 0
RESIDUE LLM5 1 9 3 8
1 LB 0 0 0.00 2 3 5 7 0
1 Q1 PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
2 Q2 PSEUD 0 0.0000 5.0000 0.0000 0.0000 0 0 0 0 0
3 Q3 PSEUD 0 0.0000 5.0000 5.0000 0.0000 0 0 0 0 0
4 Q3' PSEUD 0 0.0000 5.0000 5.0000 10.0000 0 0 0 0 0
5 Q1 PSEUD 0 0.0000 10.0000 5.0000 0.0000 0 0 0 0 0
6 Q1' PSEUD 0 0.0000 10.0000 5.0000 10.0000 0 0 0 0 0
7 Q2 PSEUD 0 0.0000 10.0000 0.0000 0.0000 0 0 0 0 0
8 Q2' PSEUD 0 0.0000 10.0000 0.0000 10.0000 0 0 0 0 0
9 Q3 PSEUD 0 0.0000 15.0000 0.0000 0.0000 0 0 0 0 0
RESIDUE LPM 1 7 3 6
1 LB 0 0 0.00 2 3 5 6 0
1 Q1 PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
2 Q2 PSEUD 0 0.0000 1.0000 0.0000 0.0000 0 0 0 0 0
3 Q3 PSEUD 0 0.0000 1.0000 1.0000 0.0000 0 0 0 0 0
4 Q3' PSEUD 0 0.0000 1.0000 1.0000 10.0000 0 0 0 0 0
5 C PSEUD 0 0.0000 2.0000 1.0000 0.0000 0 0 0 0 0
6 O PSEUD 0 0.0000 2.0000 -0.2300 0.0000 0 0 0 0 0
7 N PSEUD 0 0.0000 3.0920 1.7505 0.0000 0 0 0 0 0
RESIDUE LNM 1 7 3 6
1 LB 0 0 0.00 2 3 5 6 0
1 Q1 PSEUD 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0
2 Q2 PSEUD 0 0.0000 1.0000 0.0000 0.0000 0 0 0 0 0
3 Q3 PSEUD 0 0.0000 1.0000 1.0000 0.0000 0 0 0 0 0
4 Q3' PSEUD 0 0.0000 1.0000 1.0000 10.0000 0 0 0 0 0
5 C3' PSEUD 0 0.0000 2.0000 1.0000 0.0000 0 0 0 0 0
6 O3' PSEUD 0 0.0000 2.0000 -0.4260 0.0000 0 0 0 0 0
7 P PSEUD 0 0.0000 3.3856 -1.2260 0.0000 0 0 0 0 0
RESIDUE LGLY 3 11 3 10
1 OMEGA -1 2 10.0000 2 1 3 4 0
2 PHI 0 0 0.0000 1 3 5 9 0
3 PSI 0 0 0.0000 3 5 9 11 0
1 C PSEUD 2 8.2024 -0.6824 -1.1357 0.0000 0 0 0 0 0
2 O PSEUD 2 -7.0004 -0.1723 -2.2550 0.0000 0 0 0 0 0
3 N PSEUD 2 -6.2650 0.0000 0.0000 0.0000 0 0 0 0 0
4 Q1 PSEUD 0 3.2103 -0.4226 0.9063 0.0000 0 0 0 0 0
5 Q2 PSEUD 3 -0.1556 1.4530 0.0000 0.0000 0 0 0 0 0
6 Q21 PSEUD 0 1.0041 1.8202 -0.5343 0.8762 0 0 0 0 0
7 Q22 PSEUD 0 1.0041 1.8202 -0.5343 -0.8762 0 0 0 0 0
8 Q3 PSEUD 0 0.0000 1.8202 -0.5343 0.0000 0 0 0 0 0
9 C PSEUD 2 8.2024 2.0013 1.4284 0.0000 0 0 0 0 0
10 O PSEUD 2 -7.0004 1.2356 2.3910 0.0000 0 0 0 0 0
11 N PSEUD 2 -6.4912 3.3231 1.5208 0.0000 0 0 0 0 0
TAILRES COO- 0 4 4 4 0
1 CA C_ALI 3 1.1597 -1.5300 0.0000 0.0000 2 0 0 0 0
2 C C_BYL 2 8.2024 0.0000 0.0000 0.0000 1 3 4 0 0
3 O O_BYL 2 -9.7015 0.5675 1.1138 0.0000 2 0 0 0 0
4 OB O_BYL 2 -9.7015 0.5675 -1.1138 0.0000 2 0 0 0 0
TAILRES COOH 1 5 4 5 0
1 OCOH -1 2 4.0000 3 2 4 5 0
1 CA C_ALI 3 1.1597 -1.5300 0.0000 0.0000 2 0 0 0 0
2 C C_BYL 2 8.2024 0.0000 0.0000 0.0000 1 3 4 0 0
3 O O_BYL 2 -6.9296 0.6243 1.0598 0.0000 2 0 0 0 0
4 O2 O_HYD 3 -6.9296 0.5452 -1.1691 0.0000 2 5 0 0 0
5 H H_OXY 0 3.7194 1.5414 -1.0820 0.0000 4 0 0 0 0
TAILRES CONH2 1 5 3 5 0
1 OMEGA 0 0 0.0000 2 1 3 4 0
1 C C_BYL 2 8.2024 0.0000 0.0000 0.0000 2 3 0 0 0
2 O O_BYL 2 0.0000 0.6243 1.0598 0.0000 1 0 0 0 0
3 N N_AMI 2 -7.0994 0.5600 -1.2009 0.0000 1 4 5 0 0
4 HN1 H_AMI 0 3.5497 -0.0136 -2.0200 0.0000 3 0 0 0 0
5 HN2 H_AMI 0 3.5497 1.5562 -1.2880 0.0000 3 0 0 0 0
TAILRES CONHM 2 8 3 8 0
1 OMEGA 0 0 0.0000 2 1 3 4 0
2 CNCH 0 0 0.0000 1 3 5 6 0
1 C C_BYL 2 8.2024 0.0000 0.0000 0.0000 2 3 0 0 0
2 O O_BYL 2 0.0000 0.6243 1.0598 0.0000 1 0 0 0 0
3 N N_AMI 2 -6.2933 0.5600 -1.2009 0.0000 1 4 5 0 0
4 HN H_AMI 0 2.9698 0.0449 -2.0580 0.0000 3 0 0 0 0
5 C C_ALI 3 0.9051 2.0050 -1.3527 0.0000 3 6 7 8 0
6 H1 H_ALI 0 0.8061 2.4200 -0.8796 -0.8900 5 0 0 0 0
7 H2 H_ALI 0 0.8061 2.4200 -0.8796 0.8900 5 0 0 0 0
8 H3 H_ALI 0 0.8061 2.2590 -2.4127 0.0000 5 0 0 0 0
CSTABLE 320
1 ALA N 144 123.04 3.67 133.90 130.40 117.60 113.70
2 ALA C 97 177.42 2.22 182.20 181.20 173.80 171.30
3 ALA CA 184 52.59 2.19 57.30 55.60 48.96 47.15
4 ALA CB 182 18.78 1.96 24.20 22.70 15.70 14.50
5 ALA HN 159 8.16 0.76 10.14 9.29 6.73 6.19
6 ALA HA 169 4.32 0.53 6.16 5.24 3.54 2.94
7 ALA QB 167 1.36 0.24 1.77 1.67 1.01 -0.02
8 ARG N 116 121.64 4.19 136.77 128.60 115.20 110.80
9 ARG NE 33 84.33 1.75 89.30 85.80 81.70 78.96
10 ARG NH2 13 71.72 1.30 74.30 73.20 70.10 70.00
11 ARG C 51 176.32 2.66 180.60 179.80 172.60 168.90
12 ARG CA 130 56.54 2.47 62.10 60.33 53.20 50.20
13 ARG CB 109 30.72 1.93 35.80 33.83 27.90 25.20
14 ARG CG 95 26.96 1.54 32.53 28.80 25.04 17.50
15 ARG CD 109 43.07 0.92 45.10 44.49 41.23 40.50
16 ARG CZ 13 159.14 0.68 160.00 159.70 158.80 157.10
17 ARG HN 125 8.35 0.70 9.98 9.37 7.04 6.52
18 ARG HA 129 4.30 0.58 5.99 5.32 3.55 2.52
19 ARG QB 238 1.73 0.36 2.51 2.11 1.03 -0.38
20 ARG QG 218 1.50 0.44 3.30 1.87 0.65 -0.72
21 ARG QD 226 3.09 0.30 4.03 3.40 2.48 1.67
22 ARG HE 58 7.51 0.70 10.14 8.89 6.78 6.35
23 ARG QH2 15 6.80 0.76 8.41 8.19 5.85 5.85
24 ARG+ N 116 121.64 4.19 136.77 128.60 115.20 110.80
25 ARG+ NE 33 84.33 1.75 89.30 85.80 81.70 78.96
26 ARG+ NH2 13 71.72 1.30 74.30 73.20 70.10 70.00
27 ARG+ C 51 176.32 2.66 180.60 179.80 172.60 168.90
28 ARG+ CA 130 56.54 2.47 62.10 60.33 53.20 50.20
29 ARG+ CB 109 30.72 1.93 35.80 33.83 27.90 25.20
30 ARG+ CG 95 26.96 1.54 32.53 28.80 25.04 17.50
31 ARG+ CD 109 43.07 0.92 45.10 44.49 41.23 40.50
32 ARG+ CZ 13 159.14 0.68 160.00 159.70 158.80 157.10
33 ARG+ HN 125 8.35 0.70 9.98 9.37 7.04 6.52
34 ARG+ HA 129 4.30 0.58 5.99 5.32 3.55 2.52
35 ARG+ QB 238 1.73 0.36 2.51 2.11 1.03 -0.38
36 ARG+ QG 218 1.50 0.44 3.30 1.87 0.65 -0.72
37 ARG+ QD 226 3.09 0.30 4.03 3.40 2.48 1.67
38 ARG+ HE 58 7.51 0.70 10.14 8.89 6.78 6.35
39 ARG+ QH1 15 6.80 0.76 8.41 8.19 5.85 5.85
40 ARG+ QH2 15 6.80 0.76 8.41 8.19 5.85 5.85
41 ASN N 112 118.08 4.74 130.50 126.70 111.14 106.55
42 ASN ND2 68 112.19 2.63 119.43 116.04 107.80 104.00
43 ASN C 48 174.92 2.05 180.20 177.50 171.90 170.30
44 ASN CA 127 53.17 1.96 58.30 56.10 49.59 48.40
45 ASN CB 120 38.13 1.78 42.80 41.10 35.70 33.00
46 ASN CG 16 176.37 1.31 178.70 178.00 174.80 174.35
47 ASN HN 121 8.26 0.84 12.51 9.33 7.16 3.61
48 ASN HA 131 4.62 0.50 6.25 5.36 3.95 2.60
49 ASN QB 254 2.73 0.44 3.67 3.27 1.94 0.10
50 ASN QD2 158 7.15 0.53 8.98 7.96 6.31 5.76
51 ASP N 122 120.84 3.75 130.75 127.30 114.80 111.26
52 ASP C 66 176.24 1.73 179.70 179.00 172.90 170.80
53 ASP CA 141 54.05 2.00 58.40 57.50 50.90 48.50
54 ASP CB 129 40.26 2.00 48.28 44.00 37.05 34.45
55 ASP CG 17 178.67 1.19 180.80 180.10 177.20 176.00
56 ASP HN 130 8.39 0.63 10.04 9.39 7.39 6.39
57 ASP HA 140 4.65 0.39 6.16 5.42 4.17 3.09
58 ASP QB 278 2.73 0.28 3.78 3.21 2.31 1.70
59 ASP- N 122 120.84 3.75 130.75 127.30 114.80 111.26
60 ASP- C 66 176.24 1.73 179.70 179.00 172.90 170.80
61 ASP- CA 141 54.05 2.00 58.40 57.50 50.90 48.50
62 ASP- CB 129 40.26 2.00 48.28 44.00 37.05 34.45
63 ASP- CG 17 178.67 1.19 180.80 180.10 177.20 176.00
64 ASP- HN 130 8.39 0.63 10.04 9.39 7.39 6.39
65 ASP- HA 140 4.65 0.39 6.16 5.42 4.17 3.09
66 ASP- QB 278 2.73 0.28 3.78 3.21 2.31 1.70
67 CYS N 50 120.16 4.71 132.30 126.83 113.30 111.20
68 CYS C 27 174.23 2.21 180.00 178.10 171.30 170.50
69 CYS CA 60 56.23 3.38 65.00 61.80 50.75 49.92
70 CYS CB 49 37.09 6.33 50.93 47.30 26.40 25.14
71 CYS HN 65 8.44 0.69 9.98 9.59 7.45 6.21
72 CYS HA 68 4.76 0.68 6.26 5.79 3.97 1.70
73 CYS QB 130 2.88 0.48 3.94 3.55 1.95 1.35
74 CYS HG 1 1.60 0.00 1.60 1.60 1.60 1.60
75 CYSS N 50 120.16 4.71 132.30 126.83 113.30 111.20
76 CYSS C 27 174.23 2.21 180.00 178.10 171.30 170.50
77 CYSS CA 60 56.23 3.38 65.00 61.80 50.75 49.92
78 CYSS CB 49 37.09 6.33 50.93 47.30 26.40 25.14
79 CYSS HN 65 8.44 0.69 9.98 9.59 7.45 6.21
80 CYSS HA 68 4.76 0.68 6.26 5.79 3.97 1.70
81 CYSS QB 130 2.88 0.48 3.94 3.55 1.95 1.35
82 GLN N 101 120.51 4.36 132.80 127.20 113.60 111.20
83 GLN NE2 60 111.79 1.67 116.38 115.10 109.14 108.40
84 GLN C 50 175.89 1.87 179.50 178.90 173.40 172.10
85 GLN CA 114 55.60 2.30 61.00 59.10 52.20 51.10
86 GLN CB 99 29.31 2.15 35.80 33.00 25.90 24.62
87 GLN CG 96 33.46 1.11 36.60 35.20 31.50 30.10
88 GLN CD 18 179.21 1.52 182.90 180.40 177.00 176.00
89 GLN HN 105 8.28 0.71 10.04 9.43 7.20 6.21
90 GLN HA 120 4.42 0.51 5.83 5.38 3.72 3.15
91 GLN QB 236 2.05 0.29 2.73 2.51 1.56 0.56
92 GLN QG 212 2.30 0.32 2.97 2.61 1.94 0.22
93 GLN QE2 136 7.11 0.44 8.14 7.75 6.52 5.08
94 GLU N 175 121.56 3.93 132.80 128.00 115.00 111.20
95 GLU C 103 176.24 2.24 181.00 179.70 172.30 169.94
96 GLU CA 200 56.62 2.43 66.70 59.90 52.80 50.10
97 GLU CB 167 29.79 1.85 36.50 33.40 26.94 25.01
98 GLU CG 165 35.57 1.53 39.20 37.50 32.30 29.80
99 GLU CD 24 182.56 1.11 184.50 184.00 181.00 179.00
100 GLU HN 181 8.38 0.68 10.55 9.38 7.41 6.17
101 GLU HA 197 4.31 0.47 5.55 5.14 3.70 2.84
102 GLU QB 370 2.03 0.23 2.90 2.33 1.66 0.72
103 GLU QG 340 2.29 0.20 2.79 2.60 1.97 1.48
104 GLU- N 175 121.56 3.93 132.80 128.00 115.00 111.20
105 GLU- C 103 176.24 2.24 181.00 179.70 172.30 169.94
106 GLU- CA 200 56.62 2.43 66.70 59.90 52.80 50.10
107 GLU- CB 167 29.79 1.85 36.50 33.40 26.94 25.01
108 GLU- CG 165 35.57 1.53 39.20 37.50 32.30 29.80
109 GLU- CD 24 182.56 1.11 184.50 184.00 181.00 179.00
110 GLU- HN 181 8.38 0.68 10.55 9.38 7.41 6.17
111 GLU- HA 197 4.31 0.47 5.55 5.14 3.70 2.84
112 GLU- QB 370 2.03 0.23 2.90 2.33 1.66 0.72
113 GLU- QG 340 2.29 0.20 2.79 2.60 1.97 1.48
114 GLY N 198 109.42 3.91 120.10 116.20 103.89 99.10
115 GLY C 102 173.02 1.93 177.50 176.10 169.80 167.80
116 GLY CA 235 44.83 1.43 48.80 46.97 42.20 40.10
117 GLY HN 215 8.36 0.77 10.74 9.48 7.24 4.45
118 GLY QA 446 3.92 0.50 5.52 4.65 3.14 1.62
119 HIS N 52 120.03 9.65 179.20 127.40 111.40 106.70
120 HIS ND1 8 202.56 27.34 247.70 247.70 177.30 177.30
121 HIS NE2 10 173.52 5.05 183.80 175.80 168.60 163.10
122 HIS C 22 174.52 1.93 177.90 177.20 172.30 170.30
123 HIS CA 57 55.49 2.38 61.98 59.70 52.50 50.30
124 HIS CB 53 29.93 2.93 43.28 33.30 26.10 24.60
125 HIS CG 12 131.07 4.36 138.00 136.40 128.90 119.20
126 HIS CD2 36 119.79 3.42 133.70 122.20 117.10 116.30
127 HIS CE1 35 136.34 2.30 140.40 138.30 133.30 126.60
128 HIS HN 55 8.27 1.07 10.67 9.77 6.83 4.60
129 HIS HA 55 4.72 0.47 6.15 5.48 3.92 3.63
130 HIS QB 108 3.03 0.49 3.99 3.71 1.94 1.20
131 HIS HD1 3 10.76 1.80 12.21 12.21 8.22 8.22
132 HIS HD2 48 6.99 0.58 7.96 7.79 6.07 4.33
133 HIS HE1 41 8.12 0.53 8.80 8.74 7.14 6.49
134 HIST N 52 120.03 9.65 179.20 127.40 111.40 106.70
135 HIST ND1 8 202.56 27.34 247.70 247.70 177.30 177.30
136 HIST NE2 10 173.52 5.05 183.80 175.80 168.60 163.10
137 HIST C 22 174.52 1.93 177.90 177.20 172.30 170.30
138 HIST CA 57 55.49 2.38 61.98 59.70 52.50 50.30
139 HIST CB 53 29.93 2.93 43.28 33.30 26.10 24.60
140 HIST CG 12 131.07 4.36 138.00 136.40 128.90 119.20
141 HIST CD2 36 119.79 3.42 133.70 122.20 117.10 116.30
142 HIST CE1 35 136.34 2.30 140.40 138.30 133.30 126.60
143 HIST HN 55 8.27 1.07 10.67 9.77 6.83 4.60
144 HIST HA 55 4.72 0.47 6.15 5.48 3.92 3.63
145 HIST QB 108 3.03 0.49 3.99 3.71 1.94 1.20
146 HIST HD2 48 6.99 0.58 7.96 7.79 6.07 4.33
147 HIST HE1 41 8.12 0.53 8.80 8.74 7.14 6.49
148 HIS+ N 52 120.03 9.65 179.20 127.40 111.40 106.70
149 HIS+ ND1 8 202.56 27.34 247.70 247.70 177.30 177.30
150 HIS+ NE2 10 173.52 5.05 183.80 175.80 168.60 163.10
151 HIS+ C 22 174.52 1.93 177.90 177.20 172.30 170.30
152 HIS+ CA 57 55.49 2.38 61.98 59.70 52.50 50.30
153 HIS+ CB 53 29.93 2.93 43.28 33.30 26.10 24.60
154 HIS+ CG 12 131.07 4.36 138.00 136.40 128.90 119.20
155 HIS+ CD2 36 119.79 3.42 133.70 122.20 117.10 116.30
156 HIS+ CE1 35 136.34 2.30 140.40 138.30 133.30 126.60
157 HIS+ HN 55 8.27 1.07 10.67 9.77 6.83 4.60
158 HIS+ HA 55 4.72 0.47 6.15 5.48 3.92 3.63
159 HIS+ QB 108 3.03 0.49 3.99 3.71 1.94 1.20
160 HIS+ HD1 3 10.76 1.80 12.21 12.21 8.22 8.22
161 HIS+ HD2 48 6.99 0.58 7.96 7.79 6.07 4.33
162 HIS+ HE1 41 8.12 0.53 8.80 8.74 7.14 6.49
163 ILE N 135 122.46 5.03 135.60 129.80 113.30 108.20
164 ILE C 76 175.30 1.89 180.20 178.40 172.30 171.50
165 ILE CA 146 60.91 2.64 66.60 65.80 56.93 55.20
166 ILE CB 136 38.90 2.55 46.40 43.29 35.15 32.10
167 ILE CG1 120 27.23 2.19 30.87 30.10 23.81 16.50
168 ILE CG2 148 17.34 1.98 27.00 20.30 14.50 11.30
169 ILE CD1 145 13.02 1.98 18.00 16.00 9.00 8.00
170 ILE HN 139 8.40 0.71 10.13 9.42 7.09 6.76
171 ILE HA 145 4.36 0.56 5.70 5.27 3.51 3.13
172 ILE HB 141 1.75 0.31 2.53 2.28 1.33 0.44
173 ILE QG1 277 1.32 0.71 11.20 1.84 0.55 -0.47
174 ILE QG2 143 0.81 0.27 1.98 1.18 0.31 -0.32
175 ILE QD1 143 0.71 0.28 1.26 1.00 0.05 -0.49
176 LEU N 176 122.65 4.26 134.50 130.00 116.70 112.80
177 LEU C 92 176.57 2.24 181.20 179.30 172.63 170.40
178 LEU CA 211 54.75 2.20 59.50 58.30 51.28 49.60
179 LEU CB 174 42.29 2.15 48.60 46.00 39.00 35.73
180 LEU CG 183 26.45 1.30 29.50 28.30 23.80 21.80
181 LEU CD1 398 24.18 1.77 28.70 27.00 21.20 18.40
182 LEU CD2 398 24.18 1.77 28.70 27.00 21.20 18.40
183 LEU HN 186 8.34 0.68 10.48 9.50 7.25 6.42
184 LEU HA 206 4.47 0.49 5.79 5.38 3.78 3.13
185 LEU QB 386 1.54 0.44 2.43 2.15 0.95 -1.40
186 LEU HG 192 1.57 0.31 2.38 1.96 1.03 0.36
187 LEU QQD 389 0.72 0.32 1.31 1.07 0.08 -1.03
188 LYS N 181 121.40 4.49 131.32 129.41 113.90 111.20
189 LYS NZ 7 32.76 1.35 35.00 35.00 31.30 31.30
190 LYS C 106 176.15 1.91 180.80 179.90 173.10 171.43
191 LYS CA 219 56.39 2.11 62.92 60.20 53.30 50.90
192 LYS CB 175 32.76 1.93 38.31 36.10 29.59 27.50
193 LYS CG 159 24.48 0.91 26.44 25.73 22.60 20.90
194 LYS CD 158 28.61 1.03 33.50 29.70 26.20 25.40
195 LYS CE 162 41.49 0.77 44.10 42.30 39.90 38.70
196 LYS HN 190 8.28 0.66 10.64 9.44 7.27 6.64
197 LYS HA 208 4.34 0.46 5.93 5.17 3.64 2.70
198 LYS QB 389 1.76 0.24 2.30 2.08 1.31 0.78
199 LYS QG 338 1.34 0.29 3.02 1.61 0.91 0.14
200 LYS QD 322 1.63 0.27 3.03 1.82 1.24 0.46
201 LYS QE 317 2.91 0.22 3.23 3.09 2.56 1.31
202 LYS QZ 2 7.49 0.05 7.54 7.54 7.45 7.45
203 LYS+ N 181 121.40 4.49 131.32 129.41 113.90 111.20
204 LYS+ NZ 7 32.76 1.35 35.00 35.00 31.30 31.30
205 LYS+ C 106 176.15 1.91 180.80 179.90 173.10 171.43
206 LYS+ CA 219 56.39 2.11 62.92 60.20 53.30 50.90
207 LYS+ CB 175 32.76 1.93 38.31 36.10 29.59 27.50
208 LYS+ CG 159 24.48 0.91 26.44 25.73 22.60 20.90
209 LYS+ CD 158 28.61 1.03 33.50 29.70 26.20 25.40
210 LYS+ CE 162 41.49 0.77 44.10 42.30 39.90 38.70
211 LYS+ HN 190 8.28 0.66 10.64 9.44 7.27 6.64
212 LYS+ HA 208 4.34 0.46 5.93 5.17 3.64 2.70
213 LYS+ QB 389 1.76 0.24 2.30 2.08 1.31 0.78
214 LYS+ QG 338 1.34 0.29 3.02 1.61 0.91 0.14
215 LYS+ QD 322 1.63 0.27 3.03 1.82 1.24 0.46
216 LYS+ QE 317 2.91 0.22 3.23 3.09 2.56 1.31
217 LYS+ QZ 2 7.49 0.05 7.54 7.54 7.45 7.45
218 MET N 38 119.62 4.54 129.20 126.70 111.00 106.80
219 MET C 20 175.59 2.21 178.60 178.50 171.90 171.30
220 MET CA 50 55.11 1.92 59.70 58.30 52.50 51.58
221 MET CB 39 32.46 2.42 38.00 36.78 28.80 26.70
222 MET CG 38 31.52 1.30 34.32 33.00 29.50 27.40
223 MET CE 36 16.51 1.44 19.20 18.86 14.40 13.00
224 MET HN 39 8.39 0.62 9.57 9.52 7.56 7.11
225 MET HA 49 4.55 0.52 5.95 5.39 3.85 3.72
226 MET QB 94 1.98 0.25 2.57 2.36 1.56 1.20
227 MET QG 83 2.37 0.43 2.96 2.79 1.43 0.87
228 MET QE 34 1.87 0.36 2.30 2.16 1.25 0.70
229 PHE N 86 120.23 4.01 128.20 126.78 113.46 111.90
230 PHE C 43 175.08 2.41 179.10 178.30 171.10 169.80
231 PHE CA 108 57.20 2.24 63.90 61.30 53.80 52.89
232 PHE CB 99 39.93 2.13 43.70 43.00 36.00 34.50
233 PHE CG 12 137.04 1.70 140.20 138.60 135.40 133.30
234 PHE CD1 116 131.50 1.15 134.22 133.00 129.10 128.50
235 PHE CD2 116 131.50 1.15 134.22 133.00 129.10 128.50
236 PHE CE1 108 130.47 1.15 133.20 132.10 128.50 125.70
237 PHE CE2 108 130.47 1.15 133.20 132.10 128.50 125.70
238 PHE CZ 54 128.89 1.82 132.50 130.58 127.00 118.70
239 PHE HN 92 8.53 0.74 9.93 9.67 7.45 6.41
240 PHE HA 103 4.83 0.69 5.96 5.86 3.65 2.50
241 PHE QB 202 2.96 0.41 3.92 3.52 2.30 1.40
242 PHE QD 168 7.07 0.36 7.80 7.56 6.52 5.52
243 PHE QE 160 7.05 0.37 7.51 7.43 6.27 5.56
244 PHE HZ 68 7.02 0.34 7.63 7.42 6.41 6.19
245 PRO N 26 134.49 7.01 142.10 142.00 125.40 106.00
246 PRO C 46 175.91 1.79 180.60 179.10 173.60 172.10
247 PRO CA 117 62.85 1.37 66.30 65.20 60.60 59.50
248 PRO CB 95 31.74 1.54 36.50 34.40 29.40 25.90
249 PRO CG 85 26.77 0.91 28.60 28.00 24.90 24.10
250 PRO CD 103 50.06 1.02 52.60 51.40 48.10 46.50
251 PRO HA 116 4.47 0.44 5.37 5.20 3.85 2.27
252 PRO QB 214 2.01 0.44 2.91 2.54 1.36 -0.15
253 PRO QG 197 1.89 0.39 2.55 2.20 1.03 -0.29
254 PRO QD 206 3.69 0.38 4.61 4.26 3.09 1.67
255 SER N 137 116.63 4.68 134.90 123.80 109.80 102.80
256 SER C 63 173.88 1.83 179.30 176.80 171.30 169.90
257 SER CA 169 57.74 1.92 62.90 61.10 54.81 53.00
258 SER CB 159 63.93 1.75 70.00 66.70 61.14 58.30
259 SER HN 148 8.36 0.64 10.52 9.39 7.47 6.37
260 SER HA 168 4.65 0.41 5.90 5.51 4.03 3.57
261 SER QB 325 3.85 0.33 5.03 4.30 3.25 2.06
262 SER HG 4 4.59 0.68 5.10 5.10 3.43 3.43
263 THR N 140 114.66 5.74 130.20 124.60 106.40 102.50
264 THR C 83 174.37 1.67 178.20 176.70 171.27 170.50
265 THR CA 170 61.77 2.59 69.10 67.10 58.30 56.80
266 THR CB 164 69.41 1.97 75.70 72.63 66.24 64.70
267 THR CG2 167 21.27 1.46 25.70 23.20 18.50 17.50
268 THR HN 155 8.26 0.67 10.63 9.27 7.27 6.81
269 THR HA 166 4.46 0.51 5.72 5.34 3.67 2.74
270 THR HB 161 4.18 0.36 5.12 4.67 3.72 2.31
271 THR QG2 162 1.11 0.24 1.65 1.42 0.66 -0.19
272 THR HG1 10 5.69 1.23 7.76 6.77 4.68 3.07
273 TRP N 29 121.24 3.25 128.50 126.10 117.50 112.80
274 TRP NE1 23 129.32 1.42 132.07 131.30 127.10 126.26
275 TRP C 14 176.07 2.62 180.20 179.50 172.17 172.00
276 TRP CA 33 57.39 2.54 63.30 61.30 53.60 52.58
277 TRP CB 30 29.27 2.15 33.60 32.81 26.18 23.70
278 TRP CG 8 110.81 1.25 112.10 112.10 107.90 107.90
279 TRP CD1 28 126.15 2.50 129.60 129.20 121.30 120.80
280 TRP CD2 5 128.51 0.48 129.10 129.10 127.65 127.65
281 TRP CE2 8 138.62 0.93 139.90 139.90 136.50 136.50
282 TRP CE3 26 119.95 1.18 121.93 121.70 118.20 117.63
283 TRP CZ2 28 113.86 1.33 115.62 115.22 111.23 109.70
284 TRP CZ3 26 121.30 1.38 123.66 123.30 118.90 117.10
285 TRP CH2 27 123.87 1.07 125.98 125.14 121.60 121.55
286 TRP HN 30 8.30 0.84 9.99 9.15 7.10 5.73
287 TRP HA 32 4.70 0.61 5.62 5.48 4.07 2.87
288 TRP QB 62 3.07 0.56 3.89 3.61 2.28 0.67
289 TRP HD1 29 7.03 0.36 7.43 7.42 6.21 5.93
290 TRP HE1 25 10.20 0.58 11.67 11.30 9.58 9.07
291 TRP HE3 26 7.39 0.38 7.95 7.86 6.67 6.66
292 TRP HZ2 22 7.17 0.38 7.57 7.56 6.46 6.29
293 TRP HZ3 28 6.91 0.60 7.68 7.42 5.40 4.92
294 TRP HH2 29 6.95 0.42 7.36 7.33 5.78 5.68
295 TYR N 72 121.40 4.29 130.60 128.30 114.00 113.30
296 TYR C 41 175.16 1.82 178.50 177.70 172.34 170.20
297 TYR CA 93 57.07 2.39 62.17 60.97 53.20 50.80
298 TYR CB 80 38.75 2.30 45.00 42.50 34.50 33.50
299 TYR CG 27 129.40 1.56 132.50 131.50 126.70 125.70
300 TYR CD1 125 132.32 1.25 137.70 133.83 130.50 129.70
301 TYR CD2 125 132.32 1.25 137.70 133.83 130.50 129.70
302 TYR CE1 122 117.33 1.11 119.80 118.70 115.45 114.30
303 TYR CE2 122 117.33 1.11 119.80 118.70 115.45 114.30
304 TYR CZ 28 156.22 1.69 158.70 158.50 154.30 150.20
305 TYR HN 86 8.44 0.92 10.55 9.70 6.86 6.36
306 TYR HA 91 4.80 0.57 6.70 5.76 4.07 3.79
307 TYR QB 176 2.96 0.36 4.10 3.49 2.45 1.62
308 TYR QD 170 7.01 0.26 7.77 7.33 6.51 6.28
309 TYR QE 162 6.72 0.22 7.31 7.00 6.33 6.04
310 TYR HH 2 11.22 1.82 13.03 13.03 9.40 9.40
311 VAL N 160 121.10 5.88 136.70 129.10 109.70 103.60
312 VAL C 92 174.82 1.99 180.60 177.90 171.70 169.90
313 VAL CA 196 61.33 2.75 69.90 65.97 57.30 52.00
314 VAL CB 182 32.90 2.12 41.90 36.40 29.70 29.02
315 VAL CG1 376 20.70 1.65 26.20 23.10 17.89 15.30
316 VAL CG2 376 20.70 1.65 26.20 23.10 17.89 15.30
317 VAL HN 173 8.39 0.74 10.15 9.56 7.09 6.68
318 VAL HA 188 4.33 0.56 5.93 5.27 3.41 3.02
319 VAL HB 186 1.96 0.34 2.84 2.51 1.32 0.78
320 VAL QQG 369 0.81 0.26 1.54 1.12 0.27 -0.27
KARPLUS 25
1 * HN HA* 1.72 -1.38 6.98 PHI, Wang & Bax, JACS 118, 2483-2494 (1996)
2 * HN C 0.00 0.84 4.32 PHI, Wang & Bax, JACS 118, 2483-2494 (1996)
3 * HN CB 0.07 -0.94 3.39 PHI, Wang & Bax, JACS 118, 2483-2494 (1996)
4 * C C -0.30 -0.80 2.00 PHI
5 * C CB -0.10 -0.60 1.50 PHI
6 * C HA 1.28 2.19 3.75 PHI, Wang & Bax, JACS 118, 2483-2494 (1996)
7 * HA* N -0.27 0.61 -0.88 PSI
8 * HA HB* 1.80 -1.60 9.50 CHI1
9 PHE HA CG 0.70 -1.00 7.10 CHI1
10 TYR HA CG 0.70 -1.00 7.10 CHI1
11 * HA CG 0.20 -1.20 10.20 CHI1
12 * N HB* 0.10 1.20 -4.40 CHI1
13 * C HB* 0.60 -2.04 7.20 CHI1
14 * HB* HG 1.80 -1.60 9.50 CHI2
15 * HB* CD 0.20 -1.30 10.20 CHI2
16 * H2' H1' 5.17 -1.06 5.18 NU1
17 * H2" H1' 5.17 -1.06 5.97 NU1
18 * H3' H2' 4.68 -1.06 5.09 NU2
19 * H3' H2" 4.68 -1.06 6.08 NU2
20 * H4' H3' 0.00 -1.20 10.50 DELTA
21 * H5? H4' 0.00 -1.20 10.50 GAMMA
22 * P H5' 0.00 -4.80 18.10 BETA
23 * H3' P 1.50 -6.20 15.30 EPSI
24 * C2' P 0.80 -1.90 9.10 EPSI
25 * C4' P 0.80 -1.90 9.10 EPSI/BETA?