Residue library file
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The residue library input file declares the atom types, the nomenclature, the dihedral angle definitions, the covalent connectivities and the standard geometry. The standard library, “cyana.lib”, uses the standard geometry of the ECEPP/2 force field (Momany et al., 1975; Némethy et al., 1983) for all amino acid residue types. The covalent geometry of the nucleotides is based on the AMBER force field (Cornell et al., 1995). For reasons of compatibility with other programs, the residue library used for CYANA contains more information than is actually read by the program; the following description treats only data that is relevant for CYANA. First of all, the present version of CYANA does not allow for special endgroups at the N- or C-terminus of the polypeptide chain. Therefore only the entries marked with the keywords ATOMTYPES or RESIDUE are considered. The atom types entry starts with a header line with the Fortran format (A10,I5) containing the word ATOMTYPES and the number of atom type declarations that will follow. The following lines contain atom type declarations in the Fortran format (5X,A5,F10.2,2I5): the atom type, the repulsive core radius that will be assigned to atoms of this type, a code for hydrogen bond capabilities (1 for hydrogen atoms that can form hydrogen bonds, for hydrogen bond acceptors (e.g. oxygens), and 0 for atoms that cannot be involved in hydrogen bonds), and the order number of the chemical element (0 for pseudo atoms, 1 for hydrogen, 6 for carbon, 7 for nitrogen etc.). The atom types entry must precede the residue entries. A residue entry starts with a header line with the Fortran format (A10,A5,4I5) and containing the word RESIDUE, the residue name, the numbers of rotatable dihedral angle and atom declarations that will follow, respectively, and the numbers of the first and last atom in the list of atom declarations that belong to the residue (not to the preceding or following one in the polypeptide chain). The next lines contain dihedral angle declarations in the format (5X,A5,20X,5I5): the dihedral angle name, the numbers of the four atoms that define the dihedral angle, and the number of the last atom that will be affected by a rotation of the dihedral angle (for backbone dihedral angles this number is set to 0). Atom numbers correspond to the running numbers in the first column of the atom declarations. The atom declarations must be ordered such that the set of atoms affected by a change of a dihedral angle consists of all atoms following the third atom in the dihedral angle definition up to the last atom (or the C-terminus for backbone dihedral angles) that is affected. Finally, there are lines containing atom declarations: the format is (5X,2A5,15X,3F10.4,5I5), the data are the atom name, the atom type (used to set the repulsive core radii), the x-, y- and z-coordinates in for an arbitrary conformation, four atom numbers indicating covalent connectivities (if there are less than four connectivities, the corresponding numbers are set to 0) and the atom number of the corresponding pseudo atom (or 0 if there is no corresponding pseudo atom). The nomenclature of atoms in amino acid residues closely follows the IUPAC recommendations. The only exception is the backbone amide proton which is called HN instead of H. In addition to real atoms the residue library may contain pseudo atoms identified by the atom type PSEUD that are used in CYANA as dimensionless reference points for distance constraints. To avoid nomenclature confusion all atom types and residue entries of the standard residue library file are listed in the following (for compactness two numbers that are not used by CYANA are not printed in the atom lines between the atom type and the x-coordinate):
ATOMTYPES 20 0.10 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 1 1 6 H_OXY 1.00 1 1 7 C_ALI 1.60 0 6 8 C_BYL 1.50 0 6 9 C_ARO 1.60 0 6 10 C_VIN 1.60 0 6 11 N_AMI 1.45 -1 7 12 N_AMO 1.50 0 7 13 O_BYL 1.30 -1 8 14 O_HYD 1.30 -1 8 15 O_EST 1.30 -1 8 16 S_OXY 1.80 0 16 17 S_RED 1.80 0 16 18 P_ALI 1.80 0 15 19 METAL 1.80 0 50 20 DUMMY -10.00 0 999 RESIDUE ALA 4 14 3 13 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 12 0 3 CHI1 0 0 0.0000 3 5 8 9 11 4 PSI 0 0 0.0000 3 5 12 14 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6700 0.0000 -1.0322 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3290 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8069 -0.0007 0.8553 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0929 -0.0011 -1.2414 3 6 8 12 0 6 HA H_ALI 0 0.0000 2.7479 -0.8605 -1.2295 5 0 0 0 0 7 QB PSEUD 0 0.0000 0.9384 -0.1665 -2.7175 0 0 0 0 0 8 CB C_ALI 0 0.0000 1.1594 -0.1351 -2.4354 5 9 10 11 0 9 HB1 H_ALI 0 0.0000 0.1776 0.2265 -2.1659 8 0 0 0 7 10 HB2 H_ALI 0 0.0000 1.5440 0.4465 -3.2598 8 0 0 0 7 11 HB3 H_ALI 0 0.0000 1.0938 -1.1729 -2.7259 8 0 0 0 7 12 C C_BYL 0 0.0000 2.9378 1.2621 -1.3672 5 13 14 0 0 13 O O_BYL 0 0.0000 2.4397 2.3166 -1.7634 12 0 0 0 0 14 N N_AMI 0 0.0000 4.2169 1.1488 -1.0273 12 0 0 0 0 RESIDUE ARG 7 32 3 31 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 30 0 3 CHI1 0 0 0.0000 3 5 7 11 29 4 CHI2 0 0 0.0000 5 7 11 15 29 5 CHI3 0 0 0.0000 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 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6705 0.0000 -1.0325 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3290 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8074 0.0009 0.8554 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0930 -0.0001 -1.2417 3 6 7 30 0 6 HA H_ALI 0 0.0000 1.9868 0.9732 -1.6968 5 0 0 0 0 7 CB C_ALI 0 0.0000 3.5736 -0.2561 -0.9544 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 4.1586 0.5255 -1.4166 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 3.7305 -0.2285 0.1133 7 0 0 0 10 10 QB PSEUD 0 0.0000 3.9444 0.1480 -0.6521 0 0 0 0 0 11 CG C_ALI 0 0.0000 4.0725 -1.5942 -1.4748 7 12 13 15 0 12 HG2 H_ALI 0 0.0000 3.4147 -1.9318 -2.2621 11 0 0 0 14 13 HG3 H_ALI 0 0.0000 5.0708 -1.4678 -1.8664 11 0 0 0 14 14 QG PSEUD 0 0.0000 4.2427 -1.6993 -2.0643 0 0 0 0 0 15 CD C_ALI 0 0.0000 4.1012 -2.6440 -0.3750 11 16 17 19 0 16 HD2 H_ALI 0 0.0000 4.9714 -3.2680 -0.5139 15 0 0 0 18 17 HD3 H_ALI 0 0.0000 4.1659 -2.1438 0.5797 15 0 0 0 18 18 QD PSEUD 0 0.0000 4.5691 -2.7059 0.0328 0 0 0 0 0 19 NE N_AMI 0 0.0000 2.9076 -3.4854 -0.3902 15 20 21 0 0 20 HE H_AMI 0 0.0000 2.8785 -4.2202 -1.0373 19 0 0 0 0 21 CZ C_VIN 0 0.0000 1.8714 -3.3057 0.4213 19 22 26 0 0 22 NH1 N_AMO 0 0.0000 1.8823 -2.3195 1.3074 21 23 24 0 0 23 HH11 H_AMI 0 0.0000 2.6719 -1.7089 1.3649 22 0 0 0 25 24 HH12 H_AMI 0 0.0000 1.1002 -2.1856 1.9165 22 0 0 0 25 25 QH1 PSEUD 0 0.0000 1.8862 -1.9478 1.6412 0 0 0 0 0 26 NH2 N_AMO 0 0.0000 0.8211 -4.1132 0.3470 21 27 28 0 0 27 HH21 H_AMI 0 0.0000 0.8092 -4.8576 -0.3199 26 0 0 0 29 28 HH22 H_AMI 0 0.0000 0.0420 -3.9773 0.9581 26 0 0 0 29 29 QH2 PSEUD 0 0.0000 0.4254 -4.4174 0.3197 0 0 0 0 0 30 C C_BYL 0 0.0000 1.5613 -1.0554 -2.2071 5 31 32 0 0 31 O O_BYL 0 0.0000 0.3828 -1.0475 -2.5630 30 0 0 0 0 32 N N_AMI 0 0.0000 2.4383 -1.9612 -2.6270 30 0 0 0 0 RESIDUE ASN 5 19 3 18 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 17 0 3 CHI1 0 0 0.0000 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 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6697 0.0000 -1.0319 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3291 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8075 0.0012 0.8553 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0934 -0.0012 -1.2421 3 6 7 17 0 6 HA H_ALI 0 0.0000 3.1247 0.2028 -0.9967 5 0 0 0 0 7 CB C_ALI 0 0.0000 2.0044 -1.3706 -1.9187 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 2.5478 -2.0934 -1.3275 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 0.9686 -1.6684 -1.9812 7 0 0 0 10 10 QB PSEUD 0 0.0000 1.7585 -1.8807 -1.6536 0 0 0 0 0 11 CG C_BYL 0 0.0000 2.5875 -1.3628 -3.3186 7 12 13 0 0 12 OD1 O_BYL 0 0.0000 3.3707 -2.2405 -3.6817 11 0 0 0 0 13 ND2 N_AMI 0 0.0000 2.2072 -0.3683 -4.1122 11 14 15 0 0 14 HD21 H_AMI 0 0.0000 1.5805 0.2955 -3.7553 13 0 0 0 16 15 HD22 H_AMI 0 0.0000 2.5684 -0.3393 -5.0227 13 0 0 0 16 16 QD2 PSEUD 0 0.0000 2.0745 -0.0219 -4.3890 0 0 0 0 0 17 C C_BYL 0 0.0000 1.5897 1.0814 -2.1918 5 18 19 0 0 18 O O_BYL 0 0.0000 0.3881 1.2025 -2.4288 17 0 0 0 0 19 N N_AMI 0 0.0000 2.5174 1.8651 -2.7325 17 0 0 0 0 RESIDUE ASP 5 16 3 15 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 14 0 3 CHI1 0 0 0.0000 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 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6704 0.0000 -1.0326 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3284 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8064 -0.0001 0.8559 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0930 -0.0010 -1.2418 3 6 7 14 0 6 HA H_ALI 0 0.0000 2.9760 -0.6024 -1.0871 5 0 0 0 0 7 CB C_ALI 0 0.0000 1.2668 -0.6134 -2.3739 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 0.3177 -0.9460 -1.9791 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 1.0940 0.1370 -3.1312 7 0 0 0 10 10 QB PSEUD 0 0.0000 0.7060 -0.4040 -2.5557 0 0 0 0 0 11 CG C_BYL 0 0.0000 1.9582 -1.7979 -3.0199 7 12 13 0 0 12 OD1 O_BYL 0 0.0000 1.6050 -2.1373 -4.1689 11 0 0 0 0 13 OD2 O_BYL 0 0.0000 2.8531 -2.3850 -2.3769 11 0 0 0 0 14 C C_BYL 0 0.0000 2.5224 1.4140 -1.6167 5 15 16 0 0 15 O O_BYL 0 0.0000 3.0934 1.6374 -2.6851 14 0 0 0 0 16 N N_AMI 0 0.0000 2.2432 2.3653 -0.7323 14 0 0 0 0 RESIDUE CYS 5 15 3 14 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 13 0 3 CHI1 0 0 0.0000 3 5 7 11 12 4 CHI2 0 0 0.0000 5 7 11 12 12 5 PSI 0 0 0.0000 3 5 13 15 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6710 0.0000 -1.0328 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3283 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8070 0.0006 0.8552 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0929 -0.0001 -1.2422 3 6 7 13 0 6 HA H_ALI 0 0.0000 1.3915 0.0279 -2.0621 5 0 0 0 0 7 CB C_ALI 0 0.0000 2.9911 1.2357 -1.3126 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 3.3981 1.3194 -2.3096 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 2.4001 2.1135 -1.0976 7 0 0 0 10 10 QB PSEUD 0 0.0000 2.8993 1.7163 -1.7044 0 0 0 0 0 11 SG S_RED 0 0.0000 4.3791 1.2064 -0.1542 7 12 0 0 0 12 HG H_SUL 0 0.0000 3.9015 1.4266 1.0612 11 0 0 0 0 13 C C_BYL 0 0.0000 2.9371 -1.2648 -1.3609 5 14 15 0 0 14 O O_BYL 0 0.0000 3.2766 -1.6950 -2.4626 13 0 0 0 0 15 N N_AMI 0 0.0000 3.2739 -1.8549 -0.2180 13 0 0 0 0 RESIDUE CYSS 4 14 3 13 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 12 0 3 CHI1 0 0 0.0000 3 5 7 11 11 4 PSI 0 0 0.0000 3 5 12 14 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6698 0.0000 -1.0333 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3288 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8073 0.0005 0.8563 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0940 -0.0003 -1.2409 3 6 7 12 0 6 HA H_ALI 0 0.0000 3.1017 0.3095 -1.0096 5 0 0 0 0 7 CB C_ALI 0 0.0000 2.1310 -1.4070 -1.8414 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 2.8023 -1.4111 -2.6879 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 2.4954 -2.0987 -1.0964 7 0 0 0 10 10 QB PSEUD 0 0.0000 2.6493 -1.7548 -1.8927 0 0 0 0 0 11 SG S_OXY 0 0.0000 0.5122 -2.0125 -2.4171 7 0 0 0 0 12 C C_BYL 0 0.0000 1.4977 0.9790 -2.2479 5 13 14 0 0 13 O O_BYL 0 0.0000 2.2054 1.5144 -3.1012 12 0 0 0 0 14 N N_AMI 0 0.0000 0.1934 1.2075 -2.1412 12 0 0 0 0 RESIDUE GLN 6 23 3 22 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 21 0 3 CHI1 0 0 0.0000 3 5 7 11 20 4 CHI2 0 0 0.0000 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 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6710 0.0000 -1.0316 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3291 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8071 0.0000 0.8548 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0925 0.0007 -1.2423 3 6 7 21 0 6 HA H_ALI 0 0.0000 2.7883 0.8250 -1.2031 5 0 0 0 0 7 CB C_ALI 0 0.0000 2.8764 -1.3051 -1.3846 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 2.8838 -1.8124 -0.4315 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 2.3813 -1.9307 -2.1126 7 0 0 0 10 10 QB PSEUD 0 0.0000 2.6323 -1.8714 -1.2724 0 0 0 0 0 11 CG C_ALI 0 0.0000 4.3161 -1.1050 -1.8297 7 12 13 15 0 12 HG2 H_ALI 0 0.0000 4.5010 -0.0470 -1.9425 11 0 0 0 14 13 HG3 H_ALI 0 0.0000 4.9725 -1.5051 -1.0711 11 0 0 0 14 14 QG PSEUD 0 0.0000 4.7367 -0.7766 -1.5064 0 0 0 0 0 15 CD C_BYL 0 0.0000 4.6207 -1.7918 -3.1464 11 16 17 0 0 16 OE1 O_BYL 0 0.0000 4.8139 -3.0069 -3.1959 15 0 0 0 0 17 NE2 N_AMI 0 0.0000 4.6651 -1.0156 -4.2229 15 18 19 0 0 18 HE21 H_AMI 0 0.0000 4.5022 -0.0555 -4.1077 17 0 0 0 20 19 HE22 H_AMI 0 0.0000 4.8607 -1.4329 -5.0867 17 0 0 0 20 20 QE2 PSEUD 0 0.0000 4.6815 -0.7442 -4.5972 0 0 0 0 0 21 C C_BYL 0 0.0000 1.1744 0.1901 -2.4453 5 22 23 0 0 22 O O_BYL 0 0.0000 1.6261 0.5456 -3.5345 21 0 0 0 0 23 N N_AMI 0 0.0000 -0.1168 -0.0499 -2.2416 21 0 0 0 0 RESIDUE GLU 6 20 3 19 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 18 0 3 CHI1 0 0 0.0000 3 5 7 11 17 4 CHI2 0 0 0.0000 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 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6707 0.0000 -1.0316 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3294 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8078 0.0014 0.8552 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0926 -0.0012 -1.2425 3 6 7 18 0 6 HA H_ALI 0 0.0000 1.9709 -0.9687 -1.7055 5 0 0 0 0 7 CB C_ALI 0 0.0000 1.5634 1.0747 -2.1931 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 0.7663 0.6527 -2.7873 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 1.1693 1.8923 -1.6077 7 0 0 0 10 10 QB PSEUD 0 0.0000 0.9673 1.2723 -2.1970 0 0 0 0 0 11 CG C_ALI 0 0.0000 2.6199 1.6283 -3.1344 7 12 13 15 0 12 HG2 H_ALI 0 0.0000 3.0850 0.8058 -3.6568 11 0 0 0 14 13 HG3 H_ALI 0 0.0000 2.1407 2.2818 -3.8485 11 0 0 0 14 14 QG PSEUD 0 0.0000 2.6125 1.5444 -3.7528 0 0 0 0 0 15 CD C_BYL 0 0.0000 3.6966 2.4105 -2.4076 11 16 17 0 0 16 OE1 O_BYL 0 0.0000 4.8838 2.0445 -2.5361 15 0 0 0 0 17 OE2 O_BYL 0 0.0000 3.3526 3.3877 -1.7106 15 0 0 0 0 18 C C_BYL 0 0.0000 3.5761 0.2304 -0.9700 5 19 20 0 0 19 O O_BYL 0 0.0000 4.0638 1.3570 -1.0535 18 0 0 0 0 20 N N_AMI 0 0.0000 4.2861 -0.8437 -0.6437 18 0 0 0 0 RESIDUE GLY 3 11 3 10 1 OMEGA 0 0 0.0000 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 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6692 0.0000 -1.0323 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3297 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8108 -0.0006 0.8540 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0715 0.0010 -1.2473 3 6 7 9 0 6 HA2 H_ALI 0 0.0000 3.0936 0.2846 -1.0454 5 0 0 0 8 7 HA3 H_ALI 0 0.0000 2.0603 -0.9971 -1.6602 5 0 0 0 8 8 QA PSEUD 0 0.0000 2.5774 -0.3562 -1.3522 0 0 0 0 0 9 C C_BYL 0 0.0000 1.4887 0.9585 -2.2677 5 10 11 0 0 10 O O_BYL 0 0.0000 0.8547 1.9500 -1.9070 9 0 0 0 0 11 N N_AMI 0 0.0000 1.7048 0.6630 -3.5448 9 0 0 0 0 RESIDUE HIS 5 21 3 20 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 19 0 3 CHI1 0 0 0.0000 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 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6701 0.0000 -1.0332 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3293 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8070 0.0003 0.8554 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0938 -0.0011 -1.2422 3 6 7 19 0 6 HA H_ALI 0 0.0000 2.9131 -0.6943 -1.1267 5 0 0 0 0 7 CB C_ALI 0 0.0000 1.2148 -0.4593 -2.4063 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 0.8160 -1.4381 -2.1840 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 0.3982 0.2377 -2.5286 7 0 0 0 10 10 QB PSEUD 0 0.0000 0.6067 -0.6004 -2.3561 0 0 0 0 0 11 CG C_VIN 0 0.0000 1.9458 -0.5466 -3.7106 7 12 13 0 0 12 ND1 N_AMO 0 0.0000 2.0267 0.5042 -4.5998 11 14 15 0 0 13 CD2 C_ARO 0 0.0000 2.6332 -1.5677 -4.2736 11 16 17 0 0 14 HD1 H_AMI 0 0.0000 1.6262 1.3897 -4.4771 12 0 0 0 0 15 CE1 C_ARO 0 0.0000 2.7307 0.1327 -5.6541 12 16 18 0 0 16 NE2 N_AMO 0 0.0000 3.1109 -1.1203 -5.4808 13 15 0 0 0 17 HD2 H_ARO 0 0.0000 2.7791 -2.5526 -3.8523 13 0 0 0 0 18 HE1 H_ARO 0 0.0000 2.9577 0.7481 -6.5117 15 0 0 0 0 19 C C_BYL 0 0.0000 2.6608 1.3853 -1.5324 5 20 21 0 0 20 O O_BYL 0 0.0000 2.0136 2.2074 -2.1819 19 0 0 0 0 21 N N_AMI 0 0.0000 3.8715 1.6376 -1.0466 19 0 0 0 0 RESIDUE ILE 7 25 3 24 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 23 0 3 CHI1 0 0 0.0000 3 5 7 14 22 4 CHI22 0 0 0.0000 5 7 10 11 13 5 CHI21 0 0 0.0000 5 7 14 19 22 6 CHI31 0 0 0.0000 7 14 19 20 22 7 PSI 0 0 0.0000 3 5 23 25 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6710 0.0000 -1.0325 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3287 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8068 0.0005 0.8551 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0921 -0.0019 -1.2417 3 6 7 23 0 6 HA H_ALI 0 0.0000 3.1318 0.1564 -0.9936 5 0 0 0 0 7 CB C_ALI 0 0.0000 1.9688 -1.3499 -1.9763 5 8 10 14 0 8 HB H_ALI 0 0.0000 1.7189 -2.1085 -1.2505 7 0 0 0 0 9 QG2 PSEUD 0 0.0000 0.5848 -1.2788 -3.2482 0 0 0 0 0 10 CG2 C_ALI 0 0.0000 0.8497 -1.2919 -3.0053 7 11 12 13 0 11 HG21 H_ALI 0 0.0000 0.2176 -2.1612 -2.8989 10 0 0 0 9 12 HG22 H_ALI 0 0.0000 0.2625 -0.3997 -2.8479 10 0 0 0 9 13 HG23 H_ALI 0 0.0000 1.2735 -1.2742 -3.9980 10 0 0 0 9 14 CG1 C_ALI 0 0.0000 3.2960 -1.7146 -2.6446 7 15 16 19 0 15 HG12 H_ALI 0 0.0000 4.0841 -1.1156 -2.2165 14 0 0 0 17 16 HG13 H_ALI 0 0.0000 3.5055 -2.7593 -2.4651 14 0 0 0 17 17 QG1 PSEUD 0 0.0000 3.7953 -1.9376 -2.3415 0 0 0 0 0 18 QD1 PSEUD 0 0.0000 3.3033 -1.4337 -4.4962 0 0 0 0 0 19 CD1 C_ALI 0 0.0000 3.3015 -1.4888 -4.1403 14 20 21 22 0 20 HD11 H_ALI 0 0.0000 4.1589 -1.9803 -4.5759 19 0 0 0 18 21 HD12 H_ALI 0 0.0000 2.3971 -1.8928 -4.5693 19 0 0 0 18 22 HD13 H_ALI 0 0.0000 3.3538 -0.4287 -4.3439 19 0 0 0 18 23 C C_BYL 0 0.0000 1.6315 1.1152 -2.1719 5 24 25 0 0 24 O O_BYL 0 0.0000 1.5213 2.2715 -1.7640 23 0 0 0 0 25 N N_AMI 0 0.0000 1.3618 0.7614 -3.4244 23 0 0 0 0 RESIDUE LEU 7 26 3 25 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 24 0 3 CHI1 0 0 0.0000 3 5 7 11 23 4 CHI2 0 0 0.0000 5 7 11 15 23 5 CHI31 0 0 0.0000 7 11 15 16 18 6 CHI32 0 0 0.0000 7 11 19 20 22 7 PSI 0 0 0.0000 3 5 24 26 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6702 0.0000 -1.0335 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3284 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8070 0.0001 0.8547 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0935 -0.0003 -1.2421 3 6 7 24 0 6 HA H_ALI 0 0.0000 2.8666 -0.7491 -1.1547 5 0 0 0 0 7 CB C_ALI 0 0.0000 1.1872 -0.3548 -2.4223 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 0.3744 0.3548 -2.4397 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 1.7697 -0.2547 -3.3272 7 0 0 0 10 10 QB PSEUD 0 0.0000 1.0724 0.0502 -2.8831 0 0 0 0 0 11 CG C_ALI 0 0.0000 0.5824 -1.7591 -2.4060 7 12 15 19 0 12 HG H_ALI 0 0.0000 0.7825 -2.2193 -1.4481 11 0 0 0 0 13 QD1 PSEUD 0 0.0000 -1.2829 -1.6770 -2.6306 0 0 0 0 23 14 QD2 PSEUD 0 0.0000 1.3635 -2.8281 -3.7419 0 0 0 0 23 15 CD1 C_ALI 0 0.0000 -0.9260 -1.6928 -2.5880 11 16 17 18 0 16 HD11 H_ALI 0 0.0000 -1.3448 -1.0016 -1.8725 15 0 0 0 13 17 HD12 H_ALI 0 0.0000 -1.3507 -2.6735 -2.4325 15 0 0 0 13 18 HD13 H_ALI 0 0.0000 -1.1532 -1.3573 -3.5894 15 0 0 0 13 19 CD2 C_ALI 0 0.0000 1.2143 -2.6245 -3.4865 11 20 21 22 0 20 HD21 H_ALI 0 0.0000 2.2772 -2.4362 -3.5219 19 0 0 0 14 21 HD22 H_ALI 0 0.0000 0.7742 -2.3838 -4.4435 19 0 0 0 14 22 HD23 H_ALI 0 0.0000 1.0401 -3.6660 -3.2611 19 0 0 0 14 23 QQD PSEUD 0 0.0000 0.0405 -2.2523 -3.1866 0 0 0 0 0 24 C C_BYL 0 0.0000 2.7482 1.3569 -1.4787 5 25 26 0 0 25 O O_BYL 0 0.0000 3.8648 1.6064 -1.0249 24 0 0 0 0 26 N N_AMI 0 0.0000 2.0448 2.2313 -2.1903 24 0 0 0 0 RESIDUE LYS 8 30 3 29 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 28 0 3 CHI1 0 0 0.0000 3 5 7 11 27 4 CHI2 0 0 0.0000 5 7 11 15 27 5 CHI3 0 0 0.0000 7 11 15 19 27 6 CHI4 0 0 0.0000 11 15 19 23 27 7 CHI5 0 0 0.0000 15 19 23 24 27 8 PSI 0 0 0.0000 3 5 28 30 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6693 0.0000 -1.0334 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3287 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8065 0.0001 0.8564 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0943 -0.0015 -1.2409 3 6 7 28 0 6 HA H_ALI 0 0.0000 3.1355 -0.1327 -0.9882 5 0 0 0 0 7 CB C_ALI 0 0.0000 1.6493 -1.1592 -2.1374 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 2.2454 -1.1510 -3.0380 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 1.8170 -2.0893 -1.6135 7 0 0 0 10 10 QB PSEUD 0 0.0000 2.0309 -1.6203 -2.3264 0 0 0 0 0 11 CG C_ALI 0 0.0000 0.1846 -1.0931 -2.5340 7 12 13 15 0 12 HG2 H_ALI 0 0.0000 -0.2166 -0.1354 -2.2374 11 0 0 0 14 13 HG3 H_ALI 0 0.0000 0.1063 -1.2018 -3.6065 11 0 0 0 14 14 QG PSEUD 0 0.0000 -0.0555 -0.6683 -2.9214 0 0 0 0 0 15 CD C_ALI 0 0.0000 -0.6241 -2.1926 -1.8662 11 16 17 19 0 16 HD2 H_ALI 0 0.0000 -0.9766 -1.8379 -0.9091 15 0 0 0 18 17 HD3 H_ALI 0 0.0000 -1.4687 -2.4384 -2.4944 15 0 0 0 18 18 QD PSEUD 0 0.0000 -1.2226 -2.1381 -1.7022 0 0 0 0 0 19 CE C_ALI 0 0.0000 0.2112 -3.4449 -1.6483 15 20 21 23 0 20 HE2 H_ALI 0 0.0000 -0.1163 -3.9267 -0.7399 19 0 0 0 22 21 HE3 H_ALI 0 0.0000 0.0603 -4.1121 -2.4841 19 0 0 0 22 22 QE PSEUD 0 0.0000 -0.0280 -4.0193 -1.6125 0 0 0 0 0 23 NZ N_AMO 0 0.0000 1.6624 -3.1308 -1.5345 19 24 25 26 0 24 HZ1 H_AMI 0 0.0000 2.2269 -3.8899 -1.9670 23 0 0 0 27 25 HZ2 H_AMI 0 0.0000 1.9313 -3.0417 -0.5340 23 0 0 0 27 26 HZ3 H_AMI 0 0.0000 1.8738 -2.2361 -2.0204 23 0 0 0 27 27 QZ PSEUD 0 0.0000 2.0109 -3.0557 -1.5071 0 0 0 0 0 28 C C_BYL 0 0.0000 1.9311 1.3214 -1.9825 5 29 30 0 0 29 O O_BYL 0 0.0000 2.4509 2.3523 -1.5546 28 0 0 0 0 30 N N_AMI 0 0.0000 1.2050 1.2852 -3.0953 28 0 0 0 0 RESIDUE MET 7 23 3 22 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 21 0 3 CHI1 0 0 0.0000 3 5 7 11 20 4 CHI2 0 0 0.0000 5 7 11 15 20 5 CHI3 0 0 0.0000 7 11 15 17 20 6 CHI4 0 0 0.0000 11 15 17 18 20 7 PSI 0 0 0.0000 3 5 21 23 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6702 0.0000 -1.0321 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3290 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8080 -0.0004 0.8551 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0928 -0.0007 -1.2423 3 6 7 21 0 6 HA H_ALI 0 0.0000 3.1087 -0.2795 -1.0061 5 0 0 0 0 7 CB C_ALI 0 0.0000 1.5120 -1.0217 -2.2225 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 2.2352 -1.8089 -2.3745 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 0.6155 -1.4449 -1.7945 7 0 0 0 10 10 QB PSEUD 0 0.0000 1.4254 -1.6269 -2.0845 0 0 0 0 0 11 CG C_ALI 0 0.0000 1.1591 -0.4305 -3.5777 7 12 13 15 0 12 HG2 H_ALI 0 0.0000 1.7542 0.4567 -3.7350 11 0 0 0 14 13 HG3 H_ALI 0 0.0000 1.3906 -1.1568 -4.3427 11 0 0 0 14 14 QG PSEUD 0 0.0000 1.5721 -0.3497 -4.0391 0 0 0 0 0 15 SD S_RED 0 0.0000 -0.5835 0.0135 -3.7093 11 17 0 0 0 16 QE PSEUD 0 0.0000 -1.2085 -0.1792 -1.6606 0 0 0 0 0 17 CE C_ALI 0 0.0000 -1.1036 -0.1471 -2.0029 15 18 19 20 0 18 HE1 H_ALI 0 0.0000 -1.8857 -0.8885 -1.9330 17 0 0 0 16 19 HE2 H_ALI 0 0.0000 -0.2628 -0.4524 -1.3979 17 0 0 0 16 20 HE3 H_ALI 0 0.0000 -1.4760 0.8036 -1.6495 17 0 0 0 16 21 C C_BYL 0 0.0000 2.0981 1.3859 -1.8780 5 22 23 0 0 22 O O_BYL 0 0.0000 1.2079 2.1990 -1.6263 21 0 0 0 0 23 N N_AMI 0 0.0000 3.1060 1.6500 -2.7025 21 0 0 0 0 RESIDUE PHE 5 27 3 26 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 25 0 3 CHI1 0 0 0.0000 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 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6699 0.0000 -1.0330 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3289 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8069 0.0008 0.8560 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0934 -0.0002 -1.2418 3 6 7 25 0 6 HA H_ALI 0 0.0000 1.5056 -0.5064 -1.9918 5 0 0 0 0 7 CB C_ALI 0 0.0000 2.3597 1.4346 -1.7018 5 8 9 14 0 8 HB2 H_ALI 0 0.0000 2.2658 2.0994 -0.8564 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 3.3630 1.4983 -2.0951 7 0 0 0 10 10 QB PSEUD 0 0.0000 2.8144 1.7988 -1.4757 0 0 0 0 0 11 QD PSEUD 0 0.0000 1.3087 1.9595 -2.8846 0 0 0 0 13 12 QE PSEUD 0 0.0000 -0.2434 2.7360 -4.6304 0 0 0 0 13 13 QR PSEUD 0 0.0000 0.5328 2.3482 -3.7577 0 0 0 0 0 14 CG C_VIN 0 0.0000 1.4130 1.9079 -2.7675 7 15 23 0 0 15 CD1 C_ARO 0 0.0000 0.7466 3.1153 -2.6343 14 16 17 0 0 16 HD1 H_ARO 0 0.0000 0.9138 3.7186 -1.7529 15 0 0 0 11 17 CE1 C_ARO 0 0.0000 -0.1250 3.5540 -3.6133 15 18 19 0 0 18 HE1 H_ARO 0 0.0000 -0.6383 4.4969 -3.4963 17 0 0 0 12 19 CZ C_ARO 0 0.0000 -0.3397 2.7840 -4.7395 17 20 21 0 0 20 HZ H_ARO 0 0.0000 -1.0196 3.1251 -5.5058 19 0 0 0 13 21 CE2 C_ARO 0 0.0000 0.3191 1.5787 -4.8847 19 22 23 0 0 22 HE2 H_ARO 0 0.0000 0.1527 0.9747 -5.7642 21 0 0 0 12 23 CD2 C_ARO 0 0.0000 1.1891 1.1450 -3.9023 14 21 24 0 0 24 HD2 H_ARO 0 0.0000 1.7026 0.2017 -4.0169 23 0 0 0 11 25 C C_BYL 0 0.0000 3.4144 -0.7437 -1.0671 5 26 27 0 0 26 O O_BYL 0 0.0000 3.4621 -1.9706 -1.1461 25 0 0 0 0 27 N N_AMI 0 0.0000 4.4832 0.0092 -0.8301 25 0 0 0 0 RESIDUE PRO 2 20 3 19 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PSI 0 0 0.0000 3 5 18 20 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6561 0.0000 -1.0418 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3413 0.0000 0.0000 1 4 5 0 0 4 CD C_ALI 0 0.0000 2.1884 0.0004 1.2045 3 11 15 16 0 5 CA C_ALI 0 0.0000 2.1329 -0.0010 -1.2338 3 6 7 18 0 6 HA H_ALI 0 0.0000 1.8441 0.8061 -1.8911 5 0 0 0 0 7 CB C_ALI 0 0.0000 3.5628 0.2285 -0.7380 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 4.2546 -0.3236 -1.3586 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 3.7967 1.2817 -0.7775 7 0 0 0 10 10 QB PSEUD 0 0.0000 4.0254 0.4796 -1.0674 0 0 0 0 0 11 CG C_ALI 0 0.0000 3.5636 -0.2772 0.6633 4 7 12 13 0 12 HG2 H_ALI 0 0.0000 3.7625 -1.3380 0.6708 11 0 0 0 14 13 HG3 H_ALI 0 0.0000 4.3073 0.2496 1.2428 11 0 0 0 14 14 QG PSEUD 0 0.0000 4.0352 -0.5439 0.9570 0 0 0 0 0 15 HD2 H_ALI 0 0.0000 1.8873 -0.7796 1.8880 4 0 0 0 17 16 HD3 H_ALI 0 0.0000 2.1624 0.9634 1.6929 4 0 0 0 17 17 QD PSEUD 0 0.0000 2.0249 0.0921 1.7911 0 0 0 0 0 18 C C_BYL 0 0.0000 2.0353 -1.3249 -1.9841 5 19 20 0 0 19 O O_BYL 0 0.0000 1.0984 -1.5471 -2.7510 18 0 0 0 0 20 N N_AMI 0 0.0000 3.0080 -2.2009 -1.7577 18 0 0 0 0 RESIDUE SER 5 15 3 14 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 13 0 3 CHI1 0 0 0.0000 3 5 7 11 12 4 CHI2 0 0 0.0000 5 7 11 12 12 5 PSI 0 0 0.0000 3 5 13 15 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6702 0.0000 -1.0325 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3292 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8069 0.0014 0.8560 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0936 0.0018 -1.2418 3 6 7 13 0 6 HA H_ALI 0 0.0000 1.4845 0.4623 -2.0053 5 0 0 0 0 7 CB C_ALI 0 0.0000 3.3790 0.8141 -1.0730 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 4.1957 0.1471 -0.8427 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 3.5921 1.3405 -1.9922 7 0 0 0 10 10 QB PSEUD 0 0.0000 3.8934 0.7433 -1.4169 0 0 0 0 0 11 OG O_HYD 0 0.0000 3.2513 1.7588 -0.0245 7 12 0 0 0 12 HG H_OXY 0 0.0000 2.7779 2.5303 -0.3443 11 0 0 0 0 13 C C_BYL 0 0.0000 2.4313 -1.4219 -1.6739 5 14 15 0 0 14 O O_BYL 0 0.0000 3.3640 -2.0335 -1.1556 13 0 0 0 0 15 N N_AMI 0 0.0000 1.6647 -1.9418 -2.6269 13 0 0 0 0 RESIDUE THR 6 18 3 17 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 16 0 3 CHI1 0 0 0.0000 3 5 7 10 15 4 CHI21 0 0 0.0000 5 7 10 11 11 5 CHI22 0 0 0.0000 5 7 12 13 15 6 PSI 0 0 0.0000 3 5 16 18 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6693 0.0000 -1.0338 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3295 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8063 0.0008 0.8561 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0938 0.0000 -1.2409 3 6 7 16 0 6 HA H_ALI 0 0.0000 2.4059 1.0149 -1.4404 5 0 0 0 0 7 CB C_ALI 0 0.0000 3.3532 -0.8793 -1.1250 5 8 10 12 0 8 HB H_ALI 0 0.0000 3.3321 -1.6176 -1.9139 7 0 0 0 0 9 QG2 PSEUD 0 0.0000 4.9118 0.1565 -1.3122 0 0 0 0 0 10 OG1 O_HYD 0 0.0000 3.3686 -1.5486 0.1408 7 11 0 0 0 11 HG1 H_OXY 0 0.0000 4.2121 -1.3956 0.5736 10 0 0 0 0 12 CG2 C_ALI 0 0.0000 4.6139 -0.0416 -1.2768 7 13 14 15 0 13 HG21 H_ALI 0 0.0000 4.3455 1.0012 -1.3599 12 0 0 0 9 14 HG22 H_ALI 0 0.0000 5.1453 -0.3488 -2.1652 12 0 0 0 9 15 HG23 H_ALI 0 0.0000 5.2453 -0.1825 -0.4126 12 0 0 0 9 16 C C_BYL 0 0.0000 1.2475 -0.4956 -2.4079 5 17 18 0 0 17 O O_BYL 0 0.0000 0.7354 -1.6152 -2.3854 16 0 0 0 0 18 N N_AMI 0 0.0000 1.1045 0.3443 -3.4277 16 0 0 0 0 RESIDUE TRP 5 28 3 27 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 26 0 3 CHI1 0 0 0.0000 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 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6706 0.0000 -1.0323 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3280 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8066 0.0000 0.8556 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0921 0.0000 -1.2424 3 6 7 26 0 6 HA H_ALI 0 0.0000 3.1375 -0.0935 -0.9875 5 0 0 0 0 7 CB C_ALI 0 0.0000 1.6852 -1.1882 -2.1154 5 8 9 11 0 8 HB2 H_ALI 0 0.0000 1.2731 -1.9639 -1.4876 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 0.9345 -0.8654 -2.8223 7 0 0 0 10 10 QB PSEUD 0 0.0000 1.1036 -1.4153 -2.1544 0 0 0 0 0 11 CG C_VIN 0 0.0000 2.8270 -1.7762 -2.8880 7 12 13 0 0 12 CD1 C_ARO 0 0.0000 3.1766 -1.4923 -4.1773 11 16 17 0 0 13 CD2 C_VIN 0 0.0000 3.7671 -2.7495 -2.4203 11 14 15 0 0 14 CE3 C_ARO 0 0.0000 3.9433 -3.4254 -1.2100 13 18 19 0 0 15 CE2 C_VIN 0 0.0000 4.6595 -3.0090 -3.4789 13 16 20 0 0 16 NE1 N_AMI 0 0.0000 4.2775 -2.2306 -4.5393 12 15 21 0 0 17 HD1 H_ARO 0 0.0000 2.6539 -0.7899 -4.8083 12 0 0 0 0 18 HE3 H_ARO 0 0.0000 3.2812 -3.2553 -0.3738 14 0 0 0 0 19 CZ3 C_ARO 0 0.0000 4.9856 -4.3254 -1.0953 14 22 23 0 0 20 CZ2 C_ARO 0 0.0000 5.7094 -3.9159 -3.3616 15 23 24 0 0 21 HE1 H_AMI 0 0.0000 4.7183 -2.2025 -5.4146 16 0 0 0 0 22 HZ3 H_ARO 0 0.0000 5.1371 -4.8576 -0.1676 19 0 0 0 0 23 CH2 C_ARO 0 0.0000 5.8583 -4.5636 -2.1654 19 20 25 0 0 24 HZ2 H_ARO 0 0.0000 6.3909 -4.1100 -4.1770 20 0 0 0 0 25 HH2 H_ARO 0 0.0000 6.6583 -5.2751 -2.0311 23 0 0 0 0 26 C C_BYL 0 0.0000 1.8870 1.3027 -2.0076 5 27 28 0 0 27 O O_BYL 0 0.0000 1.5463 2.3312 -1.4228 26 0 0 0 0 28 N N_AMI 0 0.0000 2.0962 1.2529 -3.3190 26 0 0 0 0 RESIDUE TYR 6 28 3 27 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 26 0 3 CHI1 0 0 0.0000 3 5 7 14 25 4 CHI2 0 0 0.0000 5 7 14 15 25 5 CHI6 0 0 0.0000 17 19 24 25 25 6 PSI 0 0 0.0000 3 5 26 28 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6703 0.0000 -1.0328 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3283 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8067 0.0012 0.8552 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0926 0.0007 -1.2417 3 6 7 26 0 6 HA H_ALI 0 0.0000 2.6339 0.9338 -1.2975 5 0 0 0 0 7 CB C_ALI 0 0.0000 3.0946 -1.1550 -1.2490 5 8 9 14 0 8 HB2 H_ALI 0 0.0000 3.7086 -1.0846 -2.1335 7 0 0 0 10 9 HB3 H_ALI 0 0.0000 3.7232 -1.0829 -0.3735 7 0 0 0 10 10 QB PSEUD 0 0.0000 3.7159 -1.0838 -1.2535 0 0 0 0 0 11 QD PSEUD 0 0.0000 2.3703 -2.6769 -1.2423 0 0 0 0 13 12 QE PSEUD 0 0.0000 1.3124 -4.8971 -1.2330 0 0 0 0 13 13 QR PSEUD 0 0.0000 1.8414 -3.7873 -1.2373 0 0 0 0 0 14 CG C_VIN 0 0.0000 2.4445 -2.5201 -1.2433 7 15 22 0 0 15 CD1 C_ARO 0 0.0000 2.5614 -3.3621 -0.1441 14 16 17 0 0 16 HD1 H_ARO 0 0.0000 3.1267 -3.0292 0.7144 15 0 0 0 11 17 CE1 C_ARO 0 0.0000 1.9698 -4.6105 -0.1345 15 18 19 0 0 18 HE1 H_ARO 0 0.0000 2.0716 -5.2509 0.7293 17 0 0 0 12 19 CZ C_VIN 0 0.0000 1.2489 -5.0319 -1.2323 17 20 24 0 0 20 CE2 C_ARO 0 0.0000 1.1182 -4.2145 -2.3356 19 21 22 0 0 21 HE2 H_ARO 0 0.0000 0.5541 -4.5449 -3.1953 20 0 0 0 12 22 CD2 C_ARO 0 0.0000 1.7144 -2.9684 -2.3370 14 20 23 0 0 23 HD2 H_ARO 0 0.0000 1.6144 -2.3257 -3.1998 22 0 0 0 11 24 OH O_HYD 0 0.0000 0.6577 -6.2745 -1.2276 19 25 0 0 0 25 HH H_OXY 0 0.0000 0.4800 -6.5407 -0.3224 24 0 0 0 0 26 C C_BYL 0 0.0000 1.1680 -0.1054 -2.4506 5 27 28 0 0 27 O O_BYL 0 0.0000 1.6224 -0.3027 -3.5762 26 0 0 0 0 28 N N_AMI 0 0.0000 -0.1313 0.0279 -2.2068 26 0 0 0 0 RESIDUE VAL 6 22 3 21 1 OMEGA 0 0 0.0000 2 1 3 4 0 2 PHI 0 0 0.0000 1 3 5 20 0 3 CHI1 0 0 0.0000 3 5 7 11 19 4 CHI21 0 0 0.0000 5 7 11 12 14 5 CHI22 0 0 0.0000 5 7 15 16 18 6 PSI 0 0 0.0000 3 5 20 22 0 1 C C_BYL 0 0.0000 0.0000 0.0000 0.0000 2 3 0 0 0 2 O O_BYL 0 0.0000 -0.6697 0.0000 -1.0330 1 0 0 0 0 3 N N_AMI 0 0.0000 1.3293 0.0000 0.0000 1 4 5 0 0 4 H H_AMI 0 0.0000 1.8072 0.0005 0.8555 3 0 0 0 0 5 CA C_ALI 0 0.0000 2.0938 -0.0019 -1.2415 3 6 7 20 0 6 HA H_ALI 0 0.0000 2.1012 -1.0109 -1.6276 5 0 0 0 0 7 CB C_ALI 0 0.0000 1.4503 0.9154 -2.2983 5 8 11 15 0 8 HB H_ALI 0 0.0000 0.6281 0.3838 -2.7544 7 0 0 0 0 9 QG1 PSEUD 0 0.0000 0.7688 2.4740 -1.4945 0 0 0 0 19 10 QG2 PSEUD 0 0.0000 2.6938 1.3452 -3.6425 0 0 0 0 19 11 CG1 C_ALI 0 0.0000 0.8998 2.1754 -1.6479 7 12 13 14 0 12 HG11 H_ALI 0 0.0000 -0.1272 2.0104 -1.3566 11 0 0 0 9 13 HG12 H_ALI 0 0.0000 1.4886 2.4172 -0.7752 11 0 0 0 9 14 HG13 H_ALI 0 0.0000 0.9463 2.9933 -2.3519 11 0 0 0 9 15 CG2 C_ALI 0 0.0000 2.4562 1.2625 -3.3854 7 16 17 18 0 16 HG21 H_ALI 0 0.0000 1.9545 1.2979 -4.3409 15 0 0 0 10 17 HG22 H_ALI 0 0.0000 2.8968 2.2263 -3.1745 15 0 0 0 10 18 HG23 H_ALI 0 0.0000 3.2312 0.5112 -3.4126 15 0 0 0 10 19 QQG PSEUD 0 0.0000 1.7314 1.9094 -2.5689 0 0 0 0 0 20 C C_BYL 0 0.0000 3.5311 0.4467 -1.0025 5 21 22 0 0 21 O O_BYL 0 0.0000 4.3815 -0.3474 -0.6009 20 0 0 0 0 22 N N_AMI 0 0.0000 3.7953 1.7249 -1.2517 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 0.0000 0.0000 0.0000 0.0000 2 0 0 0 0 2 O3' O_EST 0 0.0000 1.2107 0.0000 -0.7536 1 3 0 0 0 3 P P_ALI 0 0.0000 2.6221 0.0000 0.0000 2 4 5 6 0 4 OP1 O_BYL 0 0.0000 2.7865 -1.2650 0.7503 3 0 0 0 0 5 OP2 O_BYL 0 0.0000 2.7865 1.2652 0.7502 3 0 0 0 0 6 O5' O_EST 0 0.0000 3.6737 0.0000 -1.2058 3 7 0 0 0 7 C5' C_ALI 0 0.0000 5.0731 0.0000 -0.9313 6 8 9 11 0 8 H5' H_ALI 0 0.0000 5.3587 -0.8818 -0.3558 7 0 0 0 10 9 H5" H_ALI 0 0.0000 5.3587 0.8817 -0.3557 7 0 0 0 10 10 Q5' PSEUD 0 0.0000 5.3587 0.0000 -0.3558 0 0 0 0 0 11 C4' C_ALI 0 0.0000 5.8563 0.0000 -2.2247 7 12 13 21 0 12 H4' H_ALI 0 0.0000 5.5995 -0.8933 -2.7959 11 0 0 0 0 13 C3' C_ALI 0 0.0000 7.3716 -0.0001 -2.0440 11 14 15 37 0 14 H3' H_ALI 0 0.0000 7.6528 -0.4687 -1.0997 13 0 0 0 0 15 C2' C_ALI 0 0.0000 7.7799 1.4452 -2.1153 13 16 17 19 0 16 H2' H_ALI 0 0.0000 7.6260 1.9015 -1.1396 15 0 0 0 18 17 H2" H_ALI 0 0.0000 8.8302 1.4994 -2.3943 15 0 0 0 18 18 Q2' PSEUD 0 0.0000 8.2281 1.7005 -1.7670 0 0 0 0 0 19 C1' C_ALI 0 0.0000 6.8080 1.9633 -3.1714 15 20 21 22 0 20 H1' H_ALI 0 0.0000 7.1945 1.7317 -4.1639 19 0 0 0 0 21 O4' O_EST 0 0.0000 5.6424 1.2155 -2.9065 11 19 0 0 0 22 N9 N_AMI 0 0.0000 6.5461 3.4144 -3.0700 19 23 35 0 0 23 C4 C_ARO 0 0.0000 6.1408 4.2384 -4.0868 22 24 33 0 0 24 N3 N_AMI 0 0.0000 5.9075 3.8622 -5.3748 23 25 0 0 0 25 C2 C_ARO 0 0.0000 5.5246 4.9339 -6.0935 24 26 27 0 0 26 H2 H_ARO 0 0.0000 5.2952 4.8260 -7.1434 25 0 0 0 0 27 N1 N_AMI 0 0.0000 5.3670 6.2160 -5.6946 25 28 0 0 0 28 C6 C_ARO 0 0.0000 5.6165 6.5266 -4.3932 27 29 33 0 0 29 N6 N_AMI 0 0.0000 5.4556 7.8168 -4.0013 28 30 31 0 0 30 H61 H_AMI 0 0.0000 5.1587 8.5141 -4.6690 29 0 0 0 32 31 H62 H_AMI 0 0.0000 5.6329 8.0791 -3.0422 29 0 0 0 32 32 Q6 PSEUD 0 0.0000 5.3958 8.2967 -3.8556 0 0 0 0 0 33 C5 C_ARO 0 0.0000 6.0263 5.4782 -3.5425 23 28 34 0 0 34 N7 N_AMI 0 0.0000 6.3472 5.4625 -2.2117 33 35 0 0 0 35 C8 C_ARO 0 0.0000 6.6548 4.1920 -1.9724 22 34 36 0 0 36 H8 H_ARO 0 0.0000 6.9627 3.7816 -1.0220 35 0 0 0 0 37 O3' O_EST 0 0.0000 7.9748 -0.7718 -3.0942 13 38 0 0 0 38 P P_ALI 0 0.0000 9.5648 -0.9410 -3.1505 37 0 0 0 0 RESIDUE RADE 10 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 HOXI 0 0 0.0000 13 15 17 18 18 8 NU1 0 0 0.0000 13 15 19 21 36 9 CHI 0 0 0.0000 21 19 22 23 36 10 EPSI 0 0 0.0000 11 13 37 38 0 1 C3' C_ALI 0 0.0000 0.0000 0.0000 0.0000 2 0 0 0 0 2 O3' O_EST 0 0.0000 1.2107 0.0000 -0.7536 1 3 0 0 0 3 P P_ALI 0 0.0000 2.6221 0.0000 0.0000 2 4 5 6 0 4 OP1 O_BYL 0 0.0000 2.7865 -1.2650 0.7503 3 0 0 0 0 5 OP2 O_BYL 0 0.0000 2.7865 1.2652 0.7502 3 0 0 0 0 6 O5' O_EST 0 0.0000 3.6737 0.0000 -1.2058 3 7 0 0 0 7 C5' C_ALI 0 0.0000 5.0731 0.0000 -0.9313 6 8 9 11 0 8 H5' H_ALI 0 0.0000 5.3587 -0.8818 -0.3558 7 0 0 0 10 9 H5" H_ALI 0 0.0000 5.3587 0.8817 -0.3557 7 0 0 0 10 10 Q5' PSEUD 0 0.0000 5.3587 0.0000 -0.3558 0 0 0 0 0 11 C4' C_ALI 0 0.0000 5.8563 0.0000 -2.2247 7 12 13 21 0 12 H4' H_ALI 0 0.0000 5.5995 -0.8933 -2.7959 11 0 0 0 0 13 C3' C_ALI 0 0.0000 7.3716 -0.0001 -2.0440 11 14 15 37 0 14 H3' H_ALI 0 0.0000 7.6528 -0.4687 -1.0997 13 0 0 0 0 15 C2' C_ALI 0 0.0000 7.7799 1.4452 -2.1153 13 16 17 19 0 16 H2' H_ALI 0 0.0000 7.6260 1.9015 -1.1396 15 0 0 0 0 17 O2' O_HYD 0 0.0000 9.1284 1.3667 -2.5196 15 18 0 0 0 18 HO2' H_OXY 0 0.0000 9.6511 1.9350 -1.9491 17 0 0 0 0 19 C1' C_ALI 0 0.0000 6.8080 1.9633 -3.1714 15 20 21 22 0 20 H1' H_ALI 0 0.0000 7.1945 1.7317 -4.1639 19 0 0 0 0 21 O4' O_EST 0 0.0000 5.6424 1.2155 -2.9065 11 19 0 0 0 22 N9 N_AMI 0 0.0000 6.5461 3.4144 -3.0700 19 23 35 0 0 23 C4 C_ARO 0 0.0000 6.1408 4.2384 -4.0868 22 24 33 0 0 24 N3 N_AMI 0 0.0000 5.9075 3.8622 -5.3748 23 25 0 0 0 25 C2 C_ARO 0 0.0000 5.5246 4.9339 -6.0935 24 26 27 0 0 26 H2 H_ARO 0 0.0000 5.2952 4.8260 -7.1434 25 0 0 0 0 27 N1 N_AMI 0 0.0000 5.3670 6.2160 -5.6946 25 28 0 0 0 28 C6 C_ARO 0 0.0000 5.6165 6.5266 -4.3932 27 29 33 0 0 29 N6 N_AMI 0 0.0000 5.4556 7.8168 -4.0013 28 30 31 0 0 30 H61 H_AMI 0 0.0000 5.1587 8.5141 -4.6690 29 0 0 0 32 31 H62 H_AMI 0 0.0000 5.6329 8.0791 -3.0422 29 0 0 0 32 32 Q6 PSEUD 0 0.0000 5.3958 8.2967 -3.8556 0 0 0 0 0 33 C5 C_ARO 0 0.0000 6.0263 5.4782 -3.5425 23 28 34 0 0 34 N7 N_AMI 0 0.0000 6.3472 5.4625 -2.2117 33 35 0 0 0 35 C8 C_ARO 0 0.0000 6.6548 4.1920 -1.9724 22 34 36 0 0 36 H8 H_ARO 0 0.0000 6.9627 3.7816 -1.0220 35 0 0 0 0 37 O3' O_EST 0 0.0000 7.9748 -0.7718 -3.0942 13 38 0 0 0 38 P P_ALI 0 0.0000 9.5648 -0.9410 -3.1505 37 0 0 0 0 RESIDUE CYT 9 36 3 35 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 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 0.0000 0.0000 0.0000 0.0000 2 0 0 0 0 2 O3' O_EST 0 0.0000 1.2107 0.0000 -0.7536 1 3 0 0 0 3 P P_ALI 0 0.0000 2.6221 0.0000 0.0000 2 4 5 6 0 4 OP1 O_BYL 0 0.0000 2.7865 -1.2650 0.7503 3 0 0 0 0 5 OP2 O_BYL 0 0.0000 2.7865 1.2652 0.7502 3 0 0 0 0 6 O5' O_EST 0 0.0000 3.6737 0.0000 -1.2058 3 7 0 0 0 7 C5' C_ALI 0 0.0000 5.0731 0.0000 -0.9313 6 8 9 11 0 8 H5' H_ALI 0 0.0000 5.3587 -0.8818 -0.3558 7 0 0 0 10 9 H5" H_ALI 0 0.0000 5.3587 0.8817 -0.3557 7 0 0 0 10 10 Q5' PSEUD 0 0.0000 5.3587 0.0000 -0.3558 0 0 0 0 0 11 C4' C_ALI 0 0.0000 5.8563 0.0000 -2.2247 7 12 13 21 0 12 H4' H_ALI 0 0.0000 5.5995 -0.8933 -2.7959 11 0 0 0 0 13 C3' C_ALI 0 0.0000 7.3716 -0.0001 -2.0440 11 14 15 35 0 14 H3' H_ALI 0 0.0000 7.6528 -0.4687 -1.0997 13 0 0 0 0 15 C2' C_ALI 0 0.0000 7.7799 1.4452 -2.1153 13 16 17 19 0 16 H2' H_ALI 0 0.0000 7.6260 1.9015 -1.1396 15 0 0 0 18 17 H2" H_ALI 0 0.0000 8.8302 1.4994 -2.3943 15 0 0 0 18 18 Q2' PSEUD 0 0.0000 8.2281 1.7005 -1.7670 0 0 0 0 0 19 C1' C_ALI 0 0.0000 6.8080 1.9633 -3.1714 15 20 21 22 0 20 H1' H_ALI 0 0.0000 7.1945 1.7317 -4.1639 19 0 0 0 0 21 O4' O_EST 0 0.0000 5.6424 1.2155 -2.9065 11 19 0 0 0 22 N1 N_AMI 0 0.0000 6.5461 3.4144 -3.0700 19 23 33 0 0 23 C2 C_ARO 0 0.0000 6.1389 4.0815 -4.2243 22 24 25 0 0 24 O2 O_BYL 0 0.0000 6.0169 3.4341 -5.2700 23 0 0 0 0 25 N3 N_AMI 0 0.0000 5.8946 5.4025 -4.1571 23 26 0 0 0 26 C4 C_ARO 0 0.0000 6.0297 6.0775 -3.0332 25 27 31 0 0 27 N4 N_AMI 0 0.0000 5.7838 7.3807 -2.9873 26 28 29 0 0 28 H41 H_AMI 0 0.0000 5.4886 7.8687 -3.8210 27 0 0 0 30 29 H42 H_AMI 0 0.0000 5.8918 7.8848 -2.1187 27 0 0 0 30 30 Q4 PSEUD 0 0.0000 5.6902 7.8767 -2.9699 0 0 0 0 0 31 C5 C_ARO 0 0.0000 6.4503 5.4099 -1.8227 26 32 33 0 0 32 H5 H_ARO 0 0.0000 6.5586 5.9709 -0.9063 31 0 0 0 0 33 C6 C_ARO 0 0.0000 6.6903 4.0931 -1.9056 22 31 34 0 0 34 H6 H_ARO 0 0.0000 7.0071 3.5458 -1.0302 33 0 0 0 0 35 O3' O_EST 0 0.0000 7.9748 -0.7718 -3.0942 13 36 0 0 0 36 P P_ALI 0 0.0000 9.5648 -0.9410 -3.1505 35 0 0 0 0 RESIDUE RCYT 10 36 3 35 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 35 0 6 NU2 0 0 0.0000 11 13 15 19 34 7 HOXI 0 0 0.0000 13 15 17 18 18 8 NU1 0 0 0.0000 13 15 19 21 34 9 CHI 0 0 0.0000 21 19 22 23 34 10 EPSI 0 0 0.0000 11 13 35 36 0 1 C3' C_ALI 0 0.0000 0.0000 0.0000 0.0000 2 0 0 0 0 2 O3' O_EST 0 0.0000 1.2107 0.0000 -0.7536 1 3 0 0 0 3 P P_ALI 0 0.0000 2.6221 0.0000 0.0000 2 4 5 6 0 4 OP1 O_BYL 0 0.0000 2.7865 -1.2650 0.7503 3 0 0 0 0 5 OP2 O_BYL 0 0.0000 2.7865 1.2652 0.7502 3 0 0 0 0 6 O5' O_EST 0 0.0000 3.6737 0.0000 -1.2058 3 7 0 0 0 7 C5' C_ALI 0 0.0000 5.0731 0.0000 -0.9313 6 8 9 11 0 8 H5' H_ALI 0 0.0000 5.3587 -0.8818 -0.3558 7 0 0 0 10 9 H5" H_ALI 0 0.0000 5.3587 0.8817 -0.3557 7 0 0 0 10 10 Q5' PSEUD 0 0.0000 5.3587 0.0000 -0.3558 0 0 0 0 0 11 C4' C_ALI 0 0.0000 5.8563 0.0000 -2.2247 7 12 13 21 0 12 H4' H_ALI 0 0.0000 5.5995 -0.8933 -2.7959 11 0 0 0 0 13 C3' C_ALI 0 0.0000 7.3716 -0.0001 -2.0440 11 14 15 35 0 14 H3' H_ALI 0 0.0000 7.6528 -0.4687 -1.0997 13 0 0 0 0 15 C2' C_ALI 0 0.0000 7.7799 1.4452 -2.1153 13 16 17 19 0 16 H2' H_ALI 0 0.0000 7.6260 1.9015 -1.1396 15 0 0 0 0 17 O2' O_HYD 0 0.0000 9.1284 1.3667 -2.5196 15 18 0 0 0 18 HO2' H_OXY 0 0.0000 9.6511 1.9350 -1.9491 17 0 0 0 0 19 C1' C_ALI 0 0.0000 6.8080 1.9633 -3.1714 15 20 21 22 0 20 H1' H_ALI 0 0.0000 7.1945 1.7317 -4.1639 19 0 0 0 0 21 O4' O_EST 0 0.0000 5.6424 1.2155 -2.9065 11 19 0 0 0 22 N1 N_AMI 0 0.0000 6.5461 3.4144 -3.0700 19 23 33 0 0 23 C2 C_ARO 0 0.0000 6.1389 4.0815 -4.2243 22 24 25 0 0 24 O2 O_BYL 0 0.0000 6.0169 3.4341 -5.2700 23 0 0 0 0 25 N3 N_AMI 0 0.0000 5.8946 5.4025 -4.1571 23 26 0 0 0 26 C4 C_ARO 0 0.0000 6.0297 6.0775 -3.0332 25 27 31 0 0 27 N4 N_AMI 0 0.0000 5.7838 7.3807 -2.9873 26 28 29 0 0 28 H41 H_AMI 0 0.0000 5.4886 7.8687 -3.8210 27 0 0 0 30 29 H42 H_AMI 0 0.0000 5.8918 7.8848 -2.1187 27 0 0 0 30 30 Q4 PSEUD 0 0.0000 5.6902 7.8767 -2.9699 0 0 0 0 0 31 C5 C_ARO 0 0.0000 6.4503 5.4099 -1.8227 26 32 33 0 0 32 H5 H_ARO 0 0.0000 6.5586 5.9709 -0.9063 31 0 0 0 0 33 C6 C_ARO 0 0.0000 6.6903 4.0931 -1.9056 22 31 34 0 0 34 H6 H_ARO 0 0.0000 7.0071 3.5458 -1.0302 33 0 0 0 0 35 O3' O_EST 0 0.0000 7.9748 -0.7718 -3.0942 13 36 0 0 0 36 P P_ALI 0 0.0000 9.5648 -0.9410 -3.1505 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 0.0000 0.0000 0.0000 0.0000 2 0 0 0 0 2 O3' O_EST 0 0.0000 1.2107 0.0000 -0.7536 1 3 0 0 0 3 P P_ALI 0 0.0000 2.6221 0.0000 0.0000 2 4 5 6 0 4 OP1 O_BYL 0 0.0000 2.7865 -1.2650 0.7503 3 0 0 0 0 5 OP2 O_BYL 0 0.0000 2.7865 1.2652 0.7502 3 0 0 0 0 6 O5' O_EST 0 0.0000 3.6737 0.0000 -1.2058 3 7 0 0 0 7 C5' C_ALI 0 0.0000 5.0731 0.0000 -0.9313 6 8 9 11 0 8 H5' H_ALI 0 0.0000 5.3587 -0.8818 -0.3558 7 0 0 0 10 9 H5" H_ALI 0 0.0000 5.3587 0.8817 -0.3557 7 0 0 0 10 10 Q5' PSEUD 0 0.0000 5.3587 0.0000 -0.3558 0 0 0 0 0 11 C4' C_ALI 0 0.0000 5.8563 0.0000 -2.2247 7 12 13 21 0 12 H4' H_ALI 0 0.0000 5.5995 -0.8933 -2.7959 11 0 0 0 0 13 C3' C_ALI 0 0.0000 7.3716 -0.0001 -2.0440 11 14 15 38 0 14 H3' H_ALI 0 0.0000 7.6528 -0.4687 -1.0997 13 0 0 0 0 15 C2' C_ALI 0 0.0000 7.7799 1.4452 -2.1153 13 16 17 19 0 16 H2' H_ALI 0 0.0000 7.6260 1.9015 -1.1396 15 0 0 0 18 17 H2" H_ALI 0 0.0000 8.8302 1.4994 -2.3943 15 0 0 0 18 18 Q2' PSEUD 0 0.0000 8.2281 1.7005 -1.7670 0 0 0 0 0 19 C1' C_ALI 0 0.0000 6.8080 1.9633 -3.1714 15 20 21 22 0 20 H1' H_ALI 0 0.0000 7.1945 1.7317 -4.1639 19 0 0 0 0 21 O4' O_EST 0 0.0000 5.6424 1.2155 -2.9065 11 19 0 0 0 22 N9 N_AMI 0 0.0000 6.5461 3.4144 -3.0700 19 23 36 0 0 23 C4 C_ARO 0 0.0000 6.1408 4.2384 -4.0868 22 24 34 0 0 24 N3 N_AMI 0 0.0000 5.9075 3.8622 -5.3748 23 25 0 0 0 25 C2 C_ARO 0 0.0000 5.5246 4.9339 -6.0935 24 26 30 0 0 26 N2 N_AMI 0 0.0000 5.2439 4.7919 -7.3868 25 27 28 0 0 27 H21 H_AMI 0 0.0000 4.9560 5.5919 -7.9319 26 0 0 0 29 28 H22 H_AMI 0 0.0000 5.3188 3.8841 -7.8231 26 0 0 0 29 29 Q2 PSEUD 0 0.0000 5.1374 4.7380 -7.8776 0 0 0 0 0 30 N1 N_AMI 0 0.0000 5.3670 6.2160 -5.6946 25 31 32 0 0 31 H1 H_AMI 0 0.0000 5.0704 6.9183 -6.3571 30 0 0 0 0 32 C6 C_ARO 0 0.0000 5.6165 6.5266 -4.3932 30 33 34 0 0 33 O6 O_BYL 0 0.0000 5.4656 7.6999 -4.0563 32 0 0 0 0 34 C5 C_ARO 0 0.0000 6.0263 5.4782 -3.5425 23 32 35 0 0 35 N7 N_AMI 0 0.0000 6.3472 5.4625 -2.2117 34 36 0 0 0 36 C8 C_ARO 0 0.0000 6.6548 4.1920 -1.9724 22 35 37 0 0 37 H8 H_ARO 0 0.0000 6.9627 3.7816 -1.0220 36 0 0 0 0 38 O3' O_EST 0 0.0000 7.9748 -0.7718 -3.0942 13 39 0 0 0 39 P P_ALI 0 0.0000 9.5648 -0.9410 -3.1505 38 0 0 0 0 RESIDUE RGUA 10 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 HOXI 0 0 0.0000 13 15 17 18 18 8 NU1 0 0 0.0000 13 15 19 21 37 9 CHI 0 0 0.0000 21 19 22 23 37 10 EPSI 0 0 0.0000 11 13 38 39 0 1 C3' C_ALI 0 0.0000 0.0000 0.0000 0.0000 2 0 0 0 0 2 O3' O_EST 0 0.0000 1.2107 0.0000 -0.7536 1 3 0 0 0 3 P P_ALI 0 0.0000 2.6221 0.0000 0.0000 2 4 5 6 0 4 OP1 O_BYL 0 0.0000 2.7865 -1.2650 0.7503 3 0 0 0 0 5 OP2 O_BYL 0 0.0000 2.7865 1.2652 0.7502 3 0 0 0 0 6 O5' O_EST 0 0.0000 3.6737 0.0000 -1.2058 3 7 0 0 0 7 C5' C_ALI 0 0.0000 5.0731 0.0000 -0.9313 6 8 9 11 0 8 H5' H_ALI 0 0.0000 5.3587 -0.8818 -0.3558 7 0 0 0 10 9 H5" H_ALI 0 0.0000 5.3587 0.8817 -0.3557 7 0 0 0 10 10 Q5' PSEUD 0 0.0000 5.3587 0.0000 -0.3558 0 0 0 0 0 11 C4' C_ALI 0 0.0000 5.8563 0.0000 -2.2247 7 12 13 21 0 12 H4' H_ALI 0 0.0000 5.5995 -0.8933 -2.7959 11 0 0 0 0 13 C3' C_ALI 0 0.0000 7.3716 -0.0001 -2.0440 11 14 15 38 0 14 H3' H_ALI 0 0.0000 7.6528 -0.4687 -1.0997 13 0 0 0 0 15 C2' C_ALI 0 0.0000 7.7799 1.4452 -2.1153 13 16 17 19 0 16 H2' H_ALI 0 0.0000 7.6260 1.9015 -1.1396 15 0 0 0 0 17 O2' O_HYD 0 0.0000 9.1284 1.3667 -2.5196 15 18 0 0 0 18 HO2' H_OXY 0 0.0000 9.6511 1.9350 -1.9491 17 0 0 0 0 19 C1' C_ALI 0 0.0000 6.8080 1.9633 -3.1714 15 20 21 22 0 20 H1' H_ALI 0 0.0000 7.1945 1.7317 -4.1639 19 0 0 0 0 21 O4' O_EST 0 0.0000 5.6424 1.2155 -2.9065 11 19 0 0 0 22 N9 N_AMI 0 0.0000 6.5461 3.4144 -3.0700 19 23 36 0 0 23 C4 C_ARO 0 0.0000 6.1408 4.2384 -4.0868 22 24 34 0 0 24 N3 N_AMI 0 0.0000 5.9075 3.8622 -5.3748 23 25 0 0 0 25 C2 C_ARO 0 0.0000 5.5246 4.9339 -6.0935 24 26 30 0 0 26 N2 N_AMI 0 0.0000 5.2439 4.7919 -7.3868 25 27 28 0 0 27 H21 H_AMI 0 0.0000 4.9560 5.5919 -7.9319 26 0 0 0 29 28 H22 H_AMI 0 0.0000 5.3188 3.8841 -7.8231 26 0 0 0 29 29 Q2 PSEUD 0 0.0000 5.1374 4.7380 -7.8776 0 0 0 0 0 30 N1 N_AMI 0 0.0000 5.3670 6.2160 -5.6946 25 31 32 0 0 31 H1 H_AMI 0 0.0000 5.0704 6.9183 -6.3571 30 0 0 0 0 32 C6 C_ARO 0 0.0000 5.6165 6.5266 -4.3932 30 33 34 0 0 33 O6 O_BYL 0 0.0000 5.4656 7.6999 -4.0563 32 0 0 0 0 34 C5 C_ARO 0 0.0000 6.0263 5.4782 -3.5425 23 32 35 0 0 35 N7 N_AMI 0 0.0000 6.3472 5.4625 -2.2117 34 36 0 0 0 36 C8 C_ARO 0 0.0000 6.6548 4.1920 -1.9724 22 35 37 0 0 37 H8 H_ARO 0 0.0000 6.9627 3.7816 -1.0220 36 0 0 0 0 38 O3' O_EST 0 0.0000 7.9748 -0.7718 -3.0942 36 39 0 0 0 39 P P_ALI 0 0.0000 9.5648 -0.9410 -3.1505 38 0 0 0 0 RESIDUE THY 10 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 CHI2 0 0 0.0000 27 29 30 31 33 10 EPSI 0 0 0.0000 11 13 37 38 0 1 C3' C_ALI 0 0.0000 0.0000 0.0000 0.0000 2 0 0 0 0 2 O3' O_EST 0 0.0000 1.2107 0.0000 -0.7536 1 3 0 0 0 3 P P_ALI 0 0.0000 2.6221 0.0000 0.0000 2 4 5 6 0 4 OP1 O_BYL 0 0.0000 2.7865 -1.2650 0.7503 3 0 0 0 0 5 OP2 O_BYL 0 0.0000 2.7865 1.2652 0.7502 3 0 0 0 0 6 O5' O_EST 0 0.0000 3.6737 0.0000 -1.2058 3 7 0 0 0 7 C5' C_ALI 0 0.0000 5.0731 0.0000 -0.9313 6 8 9 11 0 8 H5' H_ALI 0 0.0000 5.3587 -0.8818 -0.3558 7 0 0 0 10 9 H5" H_ALI 0 0.0000 5.3587 0.8817 -0.3557 7 0 0 0 10 10 Q5' PSEUD 0 0.0000 5.3587 0.0000 -0.3558 0 0 0 0 0 11 C4' C_ALI 0 0.0000 5.8563 0.0000 -2.2247 7 12 13 21 0 12 H4' H_ALI 0 0.0000 5.5995 -0.8933 -2.7959 11 0 0 0 0 13 C3' C_ALI 0 0.0000 7.3716 -0.0001 -2.0440 11 14 15 37 0 14 H3' H_ALI 0 0.0000 7.6528 -0.4687 -1.0997 13 0 0 0 0 15 C2' C_ALI 0 0.0000 7.7799 1.4452 -2.1153 13 16 17 19 0 16 H2' H_ALI 0 0.0000 7.6260 1.9015 -1.1396 15 0 0 0 18 17 H2" H_ALI 0 0.0000 8.8302 1.4994 -2.3943 15 0 0 0 18 18 Q2' PSEUD 0 0.0000 8.2281 1.7005 -1.7670 0 0 0 0 0 19 C1' C_ALI 0 0.0000 6.8080 1.9633 -3.1714 15 20 21 22 0 20 H1' H_ALI 0 0.0000 7.1945 1.7317 -4.1639 19 0 0 0 0 21 O4' O_EST 0 0.0000 5.6424 1.2155 -2.9065 11 19 0 0 0 22 N1 N_AMI 0 0.0000 6.5461 3.4144 -3.0700 19 23 35 0 0 23 C2 C_ARO 0 0.0000 6.1503 4.0371 -4.2137 22 24 25 0 0 24 O2 O_BYL 0 0.0000 6.0080 3.4642 -5.2825 23 0 0 0 0 25 N3 N_AMI 0 0.0000 5.9057 5.3890 -4.1216 23 26 27 0 0 26 H3 H_AMI 0 0.0000 5.6091 5.9053 -4.9374 25 0 0 0 0 27 C4 C_ARO 0 0.0000 6.0411 6.1077 -2.9607 25 28 29 0 0 28 O4 O_BYL 0 0.0000 5.7952 7.3124 -2.9953 27 0 0 0 0 29 C5 C_ARO 0 0.0000 6.4568 5.4091 -1.7965 27 30 35 0 0 30 C7 C_ALI 0 0.0000 6.6227 6.1491 -0.4907 29 31 32 33 0 31 H71 H_ALI 0 0.0000 6.9449 5.4572 0.2874 30 0 0 0 34 32 H72 H_ALI 0 0.0000 5.6739 6.5992 -0.1984 30 0 0 0 34 33 H73 H_ALI 0 0.0000 7.3708 6.9338 -0.6034 30 0 0 0 34 34 Q7 PSEUD 0 0.0000 6.6632 6.3301 -0.1714 0 0 0 0 0 35 C6 C_ARO 0 0.0000 6.6884 4.0991 -1.9084 22 29 36 0 0 36 H6 H_ARO 0 0.0000 7.0061 3.5313 -1.0464 35 0 0 0 0 37 O3' O_EST 0 0.0000 7.9748 -0.7718 -3.0942 13 38 0 0 0 38 P P_ALI 0 0.0000 9.5648 -0.9410 -3.1505 37 0 0 0 0 RESIDUE URA 10 34 3 33 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 33 0 6 NU2 0 0 0.0000 11 13 15 19 32 7 HOXI 0 0 0.0000 13 15 17 18 18 8 NU1 0 0 0.0000 13 15 19 21 32 9 CHI 0 0 0.0000 21 19 22 23 32 10 EPSI 0 0 0.0000 11 13 33 34 0 1 C3' C_ALI 0 0.0000 0.0000 0.0000 0.0000 2 0 0 0 0 2 O3' O_EST 0 0.0000 1.2107 0.0000 -0.7536 1 3 0 0 0 3 P P_ALI 0 0.0000 2.6221 0.0000 0.0000 2 4 5 6 0 4 OP1 O_BYL 0 0.0000 2.7865 -1.2650 0.7503 3 0 0 0 0 5 OP2 O_BYL 0 0.0000 2.7865 1.2652 0.7502 3 0 0 0 0 6 O5' O_EST 0 0.0000 3.6737 0.0000 -1.2058 3 7 0 0 0 7 C5' C_ALI 0 0.0000 5.0731 0.0000 -0.9313 6 8 9 11 0 8 H5' H_ALI 0 0.0000 5.3587 -0.8818 -0.3558 7 0 0 0 10 9 H5" H_ALI 0 0.0000 5.3587 0.8817 -0.3557 7 0 0 0 10 10 Q5' PSEUD 0 0.0000 5.3587 0.0000 -0.3558 0 0 0 0 0 11 C4' C_ALI 0 0.0000 5.8563 0.0000 -2.2247 7 12 13 21 0 12 H4' H_ALI 0 0.0000 5.5995 -0.8933 -2.7959 11 0 0 0 0 13 C3' C_ALI 0 0.0000 7.3716 -0.0001 -2.0440 11 14 15 33 0 14 H3' H_ALI 0 0.0000 7.6528 -0.4687 -1.0997 13 0 0 0 0 15 C2' C_ALI 0 0.0000 7.7799 1.4452 -2.1153 13 16 17 19 0 16 H2' H_ALI 0 0.0000 7.6260 1.9015 -1.1396 15 0 0 0 0 17 O2' O_HYD 0 0.0000 9.1284 1.3667 -2.5196 15 18 0 0 0 18 HO2' H_OXY 0 0.0000 9.6511 1.9350 -1.9491 17 0 0 0 0 19 C1' C_ALI 0 0.0000 6.8080 1.9633 -3.1714 15 20 21 22 0 20 H1' H_ALI 0 0.0000 7.1945 1.7317 -4.1639 19 0 0 0 0 21 O4' O_EST 0 0.0000 5.6424 1.2155 -2.9065 11 19 0 0 0 22 N1 N_AMI 0 0.0000 6.5461 3.4144 -3.0700 19 23 31 0 0 23 C2 C_ARO 0 0.0000 6.1503 4.0371 -4.2137 22 24 25 0 0 24 O2 O_BYL 0 0.0000 6.0080 3.4642 -5.2825 23 0 0 0 0 25 N3 N_AMI 0 0.0000 5.9057 5.3890 -4.1216 23 26 27 0 0 26 H3 H_AMI 0 0.0000 5.6091 5.9053 -4.9374 25 0 0 0 0 27 C4 C_ARO 0 0.0000 6.0411 6.1077 -2.9607 25 28 29 0 0 28 O4 O_BYL 0 0.0000 5.7952 7.3124 -2.9953 27 0 0 0 0 29 C5 C_ARO 0 0.0000 6.4568 5.4091 -1.7965 27 30 31 0 0 30 H5 H_ARO 0 0.0000 6.5754 5.9383 -0.8626 29 0 0 0 0 31 C6 C_ARO 0 0.0000 6.6884 4.0991 -1.9084 22 29 32 0 0 32 H6 H_ARO 0 0.0000 7.0061 3.5313 -1.0464 31 0 0 0 0 33 O3' O_EST 0 0.0000 7.9748 -0.7718 -3.0942 13 34 0 0 0 34 P P_ALI 0 0.0000 9.5648 -0.9410 -3.1505 33 0 0 0 0 RESIDUE PL 1 6 3 5 1 LB 0 0 0.0000 2 3 4 5 0 1 C DUMMY 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0 2 O DUMMY 0 0.0000 -0.6967 0.0000 -1.0137 0 0 0 0 0 3 N DUMMY 0 0.0000 1.3249 0.0000 0.0000 0 0 0 0 0 4 Q1 DUMMY 0 0.0000 1.7732 0.0000 -0.8939 0 0 0 0 0 5 Q2 DUMMY 0 0.0000 2.6671 0.0000 -0.4457 0 0 0 0 0 6 Q3 DUMMY 0 0.0000 3.1153 0.0000 -1.3396 0 0 0 0 0 RESIDUE NL 1 6 3 5 1 LB 0 0 0.0000 2 3 4 5 0 1 C3' DUMMY 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0 2 O3' DUMMY 0 0.0000 1.2107 0.0000 -0.7536 0 0 0 0 0 3 P DUMMY 0 0.0000 2.6221 0.0000 0.0000 0 0 0 0 0 4 Q1 DUMMY 0 0.0000 3.0931 0.0000 -0.8822 0 0 0 0 0 5 Q2 DUMMY 0 0.0000 3.9751 0.0000 -0.4111 0 0 0 0 0 6 Q3 DUMMY 0 0.0000 4.4462 0.0000 -1.2932 0 0 0 0 0 RESIDUE LL 1 6 3 5 1 LB 0 0 0.0000 2 3 4 5 0 1 Q1 DUMMY 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0 2 Q2 DUMMY 0 0.0000 0.7071 0.0000 -0.7071 0 0 0 0 0 3 Q3 DUMMY 0 0.0000 1.4142 0.0000 0.0000 0 0 0 0 0 4 Q1 DUMMY 0 0.0000 2.1213 0.0000 -0.7071 0 0 0 0 0 5 Q2 DUMMY 0 0.0000 1.4142 0.0000 -1.4142 0 0 0 0 0 6 Q3 DUMMY 0 0.0000 2.1213 0.0000 -2.1213 0 0 0 0 0 RESIDUE LL2 1 6 3 5 1 LB 0 0 0.0000 2 3 4 5 0 1 Q1 DUMMY 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0 2 Q2 DUMMY 0 0.0000 1.4142 0.0000 -1.4142 0 0 0 0 0 3 Q3 DUMMY 0 0.0000 2.8284 0.0000 0.0000 0 0 0 0 0 4 Q1 DUMMY 0 0.0000 4.2426 0.0000 -1.4142 0 0 0 0 0 5 Q2 DUMMY 0 0.0000 2.8284 0.0000 -2.8284 0 0 0 0 0 6 Q3 DUMMY 0 0.0000 4.2426 0.0000 -4.2426 0 0 0 0 0 RESIDUE LL5 1 6 3 5 1 LB 0 0 0.0000 2 3 4 5 0 1 Q1 DUMMY 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0 2 Q2 DUMMY 0 0.0000 3.5355 0.0000 -3.5355 0 0 0 0 0 3 Q3 DUMMY 0 0.0000 7.0711 0.0000 0.0000 0 0 0 0 0 4 Q1 DUMMY 0 0.0000 10.6066 0.0000 -3.5355 0 0 0 0 0 5 Q2 DUMMY 0 0.0000 7.0711 0.0000 -7.0711 0 0 0 0 0 6 Q3 DUMMY 0 0.0000 10.6066 0.0000 -10.6066 0 0 0 0 0 RESIDUE LP 1 6 3 5 1 LB 0 0 0.0000 2 3 4 5 0 1 Q1 DUMMY 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0 2 Q2 DUMMY 0 0.0000 0.7071 0.0000 -0.7071 0 0 0 0 0 3 Q3 DUMMY 0 0.0000 1.4142 0.0000 0.0000 0 0 0 0 0 4 C DUMMY 0 0.0000 2.1213 0.0000 -0.7071 0 0 0 0 0 5 O DUMMY 0 0.0000 1.2516 0.0000 -1.5768 0 0 0 0 0 6 N DUMMY 0 0.0000 3.4242 0.0000 -0.9486 0 0 0 0 0 RESIDUE LN 1 6 3 5 1 LB 0 0 0.0000 2 3 4 5 0 1 Q1 DUMMY 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0 2 Q2 DUMMY 0 0.0000 0.7071 0.0000 -0.7071 0 0 0 0 0 3 Q3 DUMMY 0 0.0000 1.4142 0.0000 0.0000 0 0 0 0 0 4 C3' DUMMY 0 0.0000 2.1213 0.0000 -0.7071 0 0 0 0 0 5 O3' DUMMY 0 0.0000 1.1130 0.0000 -1.7154 0 0 0 0 0 6 P DUMMY 0 0.0000 1.5271 0.0000 -3.2609 0 0 0 0 0 RESIDUE ION 1 7 3 6 1 LB 0 0 0.0000 2 3 5 6 0 1 Q1 DUMMY 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0 2 Q2 DUMMY 0 0.0000 1.4142 0.0000 -1.4142 0 0 0 0 0 3 Q3 DUMMY 0 0.0000 2.8284 0.0000 0.0000 0 0 0 0 0 4 ME METAL 0 0.0000 3.0000 0.0000 0.0000 0 0 0 0 0 5 Q1 DUMMY 0 0.0000 4.2426 0.0000 -1.4142 0 0 0 0 0 6 Q2 DUMMY 0 0.0000 2.8284 0.0000 -2.8284 0 0 0 0 0 7 Q3 DUMMY 0 0.0000 4.2426 0.0000 -4.2426 0 0 0 0 0 RESIDUE ORI 1 10 3 9 1 LB 0 0 0.0000 2 3 4 8 0 1 Q1 DUMMY 0 0.0000 0.0000 0.0000 0.0000 0 0 0 0 0 2 Q2 DUMMY 0 0.0000 0.7071 0.0000 -0.7071 0 0 0 0 0 3 Q3 DUMMY 0 0.0000 1.4142 0.0000 0.0000 0 0 0 0 0 4 A0 DUMMY 0 0.0000 3.0000 1.0000 0.0000 0 0 0 0 0 5 AX DUMMY 0 0.0000 4.0000 1.0000 0.0000 0 0 0 0 0 6 AY DUMMY 0 0.0000 3.0000 2.0000 0.0000 0 0 0 0 0 7 AZ DUMMY 0 0.0000 3.0000 1.0000 1.0000 0 0 0 0 0 8 Q1 DUMMY 0 0.0000 0.0000 5.0000 0.0000 0 0 0 0 0 9 Q2 DUMMY 0 0.0000 0.7071 5.0000 -0.7071 0 0 0 0 0 10 Q3 DUMMY 0 0.0000 1.4142 5.0000 0.0000 0 0 0 0 0 CSTABLE 242 1 ALA C 97 177.42 2.22 171.30 182.20 2 ALA N 144 123.04 3.67 113.70 133.90 3 ALA H 159 8.16 0.76 6.19 10.14 4 ALA CA 184 52.59 2.19 47.15 57.30 5 ALA HA 169 4.32 0.53 2.94 6.16 6 ALA QB 167 1.36 0.24 -0.02 1.77 7 ALA CB 182 18.78 1.96 14.50 24.20 8 ARG C 51 176.32 2.66 168.90 180.60 9 ARG N 116 121.64 4.19 110.80 136.77 10 ARG H 125 8.35 0.70 6.52 9.98 11 ARG CA 130 56.54 2.47 50.20 62.10 12 ARG HA 129 4.30 0.58 2.52 5.99 13 ARG CB 109 30.72 1.93 25.20 35.80 14 ARG QB 238 1.73 0.36 -0.38 2.51 15 ARG CG 95 26.96 1.54 17.50 32.53 16 ARG QG 218 1.50 0.44 -0.72 3.30 17 ARG CD 109 43.07 0.92 40.50 45.10 18 ARG QD 226 3.09 0.30 1.67 4.03 19 ARG NE 33 84.33 1.75 78.96 89.30 20 ARG HE 58 7.51 0.70 6.35 10.14 21 ARG CZ 13 159.14 0.68 157.10 160.00 22 ARG QH1 15 6.80 0.76 5.85 8.41 23 ARG NH2 13 71.72 1.30 70.00 74.30 24 ARG QH2 15 6.80 0.76 5.85 8.41 25 ASN C 48 174.92 2.05 170.30 180.20 26 ASN N 112 118.08 4.74 106.55 130.50 27 ASN H 121 8.26 0.84 3.61 12.51 28 ASN CA 127 53.17 1.96 48.40 58.30 29 ASN HA 131 4.62 0.50 2.60 6.25 30 ASN CB 120 38.13 1.78 33.00 42.80 31 ASN QB 254 2.73 0.44 0.10 3.67 32 ASN CG 16 176.37 1.31 174.35 178.70 33 ASN ND2 68 112.19 2.63 104.00 119.43 34 ASN QD2 158 7.15 0.53 5.76 8.98 35 ASP C 66 176.24 1.73 170.80 179.70 36 ASP N 122 120.84 3.75 111.26 130.75 37 ASP H 130 8.39 0.63 6.39 10.04 38 ASP CA 141 54.05 2.00 48.50 58.40 39 ASP HA 140 4.65 0.39 3.09 6.16 40 ASP CB 129 40.26 2.00 34.45 48.28 41 ASP QB 278 2.73 0.28 1.70 3.78 42 ASP CG 17 178.67 1.19 176.00 180.80 43 CYS C 27 174.23 2.21 170.50 180.00 44 CYS N 50 120.16 4.71 111.20 132.30 45 CYS H 65 8.44 0.69 6.21 9.98 46 CYS CA 60 56.23 3.38 49.92 65.00 47 CYS HA 68 4.76 0.68 1.70 6.26 48 CYS CB 49 37.09 6.33 25.14 50.93 49 CYS QB 130 2.88 0.48 1.35 3.94 50 CYS HG 1 1.60 0.00 1.60 1.60 51 CYSS C 27 174.23 2.21 170.50 180.00 52 CYSS N 50 120.16 4.71 111.20 132.30 53 CYSS H 65 8.44 0.69 6.21 9.98 54 CYSS CA 60 56.23 3.38 49.92 65.00 55 CYSS HA 68 4.76 0.68 1.70 6.26 56 CYSS CB 49 37.09 6.33 25.14 50.93 57 CYSS QB 130 2.88 0.48 1.35 3.94 58 GLN C 50 175.89 1.87 172.10 179.50 59 GLN N 101 120.51 4.36 111.20 132.80 60 GLN H 105 8.28 0.71 6.21 10.04 61 GLN CA 114 55.60 2.30 51.10 61.00 62 GLN HA 120 4.42 0.51 3.15 5.83 63 GLN CB 99 29.31 2.15 24.62 35.80 64 GLN QB 236 2.05 0.29 0.56 2.73 65 GLN CG 96 33.46 1.11 30.10 36.60 66 GLN QG 212 2.30 0.32 0.22 2.97 67 GLN CD 18 179.21 1.52 176.00 182.90 68 GLN NE2 60 111.79 1.67 108.40 116.38 69 GLN QE2 136 7.11 0.44 5.08 8.14 70 GLU C 103 176.24 2.24 169.94 181.00 71 GLU N 175 121.56 3.93 111.20 132.80 72 GLU H 181 8.38 0.68 6.17 10.55 73 GLU CA 200 56.62 2.43 50.10 66.70 74 GLU HA 197 4.31 0.47 2.84 5.55 75 GLU CB 167 29.79 1.85 25.01 36.50 76 GLU QB 370 2.03 0.23 0.72 2.90 77 GLU CG 165 35.57 1.53 29.80 39.20 78 GLU QG 340 2.29 0.20 1.48 2.79 79 GLU CD 24 182.56 1.11 179.00 184.50 80 GLY C 102 173.02 1.93 167.80 177.50 81 GLY N 198 109.42 3.91 99.10 120.10 82 GLY H 215 8.36 0.77 4.45 10.74 83 GLY CA 235 44.83 1.43 40.10 48.80 84 GLY QA 446 3.92 0.50 1.62 5.52 85 HIS C 22 174.52 1.93 170.30 177.90 86 HIS N 52 120.03 9.65 106.70 179.20 87 HIS H 55 8.27 1.07 4.60 10.67 88 HIS CA 57 55.49 2.38 50.30 61.98 89 HIS HA 55 4.72 0.47 3.63 6.15 90 HIS CB 53 29.93 2.93 24.60 43.28 91 HIS QB 108 3.03 0.49 1.20 3.99 92 HIS CG 12 131.07 4.36 119.20 138.00 93 HIS ND1 8 202.56 27.34 177.30 247.70 94 HIS CD2 36 119.79 3.42 116.30 133.70 95 HIS HD1 3 10.76 1.80 8.22 12.21 96 HIS CE1 35 136.34 2.30 126.60 140.40 97 HIS NE2 10 173.52 5.05 163.10 183.80 98 HIS HD2 48 6.99 0.58 4.33 7.96 99 HIS HE1 41 8.12 0.53 6.49 8.80 100 ILE C 76 175.30 1.89 171.50 180.20 101 ILE N 135 122.46 5.03 108.20 135.60 102 ILE H 139 8.40 0.71 6.76 10.13 103 ILE CA 146 60.91 2.64 55.20 66.60 104 ILE HA 145 4.36 0.56 3.13 5.70 105 ILE CB 136 38.90 2.55 32.10 46.40 106 ILE HB 141 1.75 0.31 0.44 2.53 107 ILE QG2 143 0.81 0.27 -0.32 1.98 108 ILE CG2 148 17.34 1.98 11.30 27.00 109 ILE CG1 120 27.23 2.19 16.50 30.87 110 ILE QG1 277 1.32 0.71 -0.47 11.20 111 ILE QD1 143 0.71 0.28 -0.49 1.26 112 ILE CD1 145 13.02 1.98 8.00 18.00 113 LEU C 92 176.57 2.24 170.40 181.20 114 LEU N 176 122.65 4.26 112.80 134.50 115 LEU H 186 8.34 0.68 6.42 10.48 116 LEU CA 211 54.75 2.20 49.60 59.50 117 LEU HA 206 4.47 0.49 3.13 5.79 118 LEU CB 174 42.29 2.15 35.73 48.60 119 LEU QB 386 1.54 0.44 -1.40 2.43 120 LEU CG 183 26.45 1.30 21.80 29.50 121 LEU HG 192 1.57 0.31 0.36 2.38 122 LEU CD1 398 24.18 1.77 18.40 28.70 123 LEU CD2 398 24.18 1.77 18.40 28.70 124 LEU QQD 389 0.72 0.32 -1.03 1.31 125 LYS C 106 176.15 1.91 171.43 180.80 126 LYS N 181 121.40 4.49 111.20 131.32 127 LYS H 190 8.28 0.66 6.64 10.64 128 LYS CA 219 56.39 2.11 50.90 62.92 129 LYS HA 208 4.34 0.46 2.70 5.93 130 LYS CB 175 32.76 1.93 27.50 38.31 131 LYS QB 389 1.76 0.24 0.78 2.30 132 LYS CG 159 24.48 0.91 20.90 26.44 133 LYS QG 338 1.34 0.29 0.14 3.02 134 LYS CD 158 28.61 1.03 25.40 33.50 135 LYS QD 322 1.63 0.27 0.46 3.03 136 LYS CE 162 41.49 0.77 38.70 44.10 137 LYS QE 317 2.91 0.22 1.31 3.23 138 LYS NZ 7 32.76 1.35 31.30 35.00 139 LYS QZ 2 7.49 0.05 7.45 7.54 140 MET C 20 175.59 2.21 171.30 178.60 141 MET N 38 119.62 4.54 106.80 129.20 142 MET H 39 8.39 0.62 7.11 9.57 143 MET CA 50 55.11 1.92 51.58 59.70 144 MET HA 49 4.55 0.52 3.72 5.95 145 MET CB 39 32.46 2.42 26.70 38.00 146 MET QB 94 1.98 0.25 1.20 2.57 147 MET CG 38 31.52 1.30 27.40 34.32 148 MET QG 83 2.37 0.43 0.87 2.96 149 MET QE 34 1.87 0.36 0.70 2.30 150 MET CE 36 16.51 1.44 13.00 19.20 151 PHE C 43 175.08 2.41 169.80 179.10 152 PHE N 86 120.23 4.01 111.90 128.20 153 PHE H 92 8.53 0.74 6.41 9.93 154 PHE CA 108 57.20 2.24 52.89 63.90 155 PHE HA 103 4.83 0.69 2.50 5.96 156 PHE CB 99 39.93 2.13 34.50 43.70 157 PHE QB 202 2.96 0.41 1.40 3.92 158 PHE QD 168 7.07 0.36 5.52 7.80 159 PHE QE 160 7.05 0.37 5.56 7.51 160 PHE CG 12 137.04 1.70 133.30 140.20 161 PHE CD1 116 131.50 1.15 128.50 134.22 162 PHE CE1 108 130.47 1.15 125.70 133.20 163 PHE CZ 54 128.89 1.82 118.70 132.50 164 PHE HZ 68 7.02 0.34 6.19 7.63 165 PHE CE2 108 130.47 1.15 125.70 133.20 166 PHE CD2 116 131.50 1.15 128.50 134.22 167 PRO C 46 175.91 1.79 172.10 180.60 168 PRO N 26 134.49 7.01 106.00 142.10 169 PRO CD 103 50.06 1.02 46.50 52.60 170 PRO CA 117 62.85 1.37 59.50 66.30 171 PRO HA 116 4.47 0.44 2.27 5.37 172 PRO CB 95 31.74 1.54 25.90 36.50 173 PRO QB 214 2.01 0.44 -0.15 2.91 174 PRO CG 85 26.77 0.91 24.10 28.60 175 PRO QG 197 1.89 0.39 -0.29 2.55 176 PRO QD 206 3.69 0.38 1.67 4.61 177 SER C 63 173.88 1.83 169.90 179.30 178 SER N 137 116.63 4.68 102.80 134.90 179 SER H 148 8.36 0.64 6.37 10.52 180 SER CA 169 57.74 1.92 53.00 62.90 181 SER HA 168 4.65 0.41 3.57 5.90 182 SER CB 159 63.93 1.75 58.30 70.00 183 SER QB 325 3.85 0.33 2.06 5.03 184 SER HG 4 4.59 0.68 3.43 5.10 185 THR C 83 174.37 1.67 170.50 178.20 186 THR N 140 114.66 5.74 102.50 130.20 187 THR H 155 8.26 0.67 6.81 10.63 188 THR CA 170 61.77 2.59 56.80 69.10 189 THR HA 166 4.46 0.51 2.74 5.72 190 THR CB 164 69.41 1.97 64.70 75.70 191 THR HB 161 4.18 0.36 2.31 5.12 192 THR QG2 162 1.11 0.24 -0.19 1.65 193 THR HG1 10 5.69 1.23 3.07 7.76 194 THR CG2 167 21.27 1.46 17.50 25.70 195 TRP C 14 176.07 2.62 172.00 180.20 196 TRP N 29 121.24 3.25 112.80 128.50 197 TRP H 30 8.30 0.84 5.73 9.99 198 TRP CA 33 57.39 2.54 52.58 63.30 199 TRP HA 32 4.70 0.61 2.87 5.62 200 TRP CB 30 29.27 2.15 23.70 33.60 201 TRP QB 62 3.07 0.56 0.67 3.89 202 TRP CG 8 110.81 1.25 107.90 112.10 203 TRP CD1 28 126.15 2.50 120.80 129.60 204 TRP CD2 5 128.51 0.48 127.65 129.10 205 TRP CE3 26 119.95 1.18 117.63 121.93 206 TRP CE2 8 138.62 0.93 136.50 139.90 207 TRP NE1 23 129.32 1.42 126.26 132.07 208 TRP HD1 29 7.03 0.36 5.93 7.43 209 TRP HE3 26 7.39 0.38 6.66 7.95 210 TRP CZ3 26 121.30 1.38 117.10 123.66 211 TRP CZ2 28 113.86 1.33 109.70 115.62 212 TRP HE1 25 10.20 0.58 9.07 11.67 213 TRP HZ3 28 6.91 0.60 4.92 7.68 214 TRP CH2 27 123.87 1.07 121.55 125.98 215 TRP HZ2 22 7.17 0.38 6.29 7.57 216 TRP HH2 29 6.95 0.42 5.68 7.36 217 TYR C 41 175.16 1.82 170.20 178.50 218 TYR N 72 121.40 4.29 113.30 130.60 219 TYR H 86 8.44 0.92 6.36 10.55 220 TYR CA 93 57.07 2.39 50.80 62.17 221 TYR HA 91 4.80 0.57 3.79 6.70 222 TYR CB 80 38.75 2.30 33.50 45.00 223 TYR QB 176 2.96 0.36 1.62 4.10 224 TYR QD 170 7.01 0.26 6.28 7.77 225 TYR QE 162 6.72 0.22 6.04 7.31 226 TYR CG 27 129.40 1.56 125.70 132.50 227 TYR CD1 125 132.32 1.25 129.70 137.70 228 TYR CE1 122 117.33 1.11 114.30 119.80 229 TYR CZ 28 156.22 1.69 150.20 158.70 230 TYR CE2 122 117.33 1.11 114.30 119.80 231 TYR CD2 125 132.32 1.25 129.70 137.70 232 TYR HH 2 11.22 1.82 9.40 13.03 233 VAL C 92 174.82 1.99 169.90 180.60 234 VAL N 160 121.10 5.88 103.60 136.70 235 VAL H 173 8.39 0.74 6.68 10.15 236 VAL CA 196 61.33 2.75 52.00 69.90 237 VAL HA 188 4.33 0.56 3.02 5.93 238 VAL CB 182 32.90 2.12 29.02 41.90 239 VAL HB 186 1.96 0.34 0.78 2.84 240 VAL CG1 376 20.70 1.65 15.30 26.20 241 VAL CG2 376 20.70 1.65 15.30 26.20 242 VAL QQG 369 0.81 0.26 -0.27 1.54