USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 505 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 ASN : amide:sc= -0.0563 K(o=-0.056,f=-4.5!) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -1.12 USER MOD Single : A 26 TYR OH : rot -7:sc= 1.05 USER MOD Single : A 30 THR OG1 : rot -63:sc= 1.23 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0245 USER MOD Single : A 33 LYS NZ :NH3+ -151:sc= -0.16 (180deg=-0.904) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 GLN :FLIP amide:sc= 0.798 F(o=-0.94,f=0.8) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0139 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.000711) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 87:sc= 0.457 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0605) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -0.203 X(o=-0.2,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.210 -4.047 -14.562 1.00 1.73 N ATOM 114 CA CYS A 10 -9.466 -5.264 -14.251 1.00 1.73 C ATOM 115 C CYS A 10 -10.120 -6.015 -13.098 1.00 1.76 C ATOM 116 O CYS A 10 -10.938 -5.465 -12.361 1.00 2.04 O ATOM 117 CB CYS A 10 -8.023 -4.929 -13.866 1.00 1.70 C ATOM 118 SG CYS A 10 -6.931 -6.284 -14.367 1.00 2.06 S ATOM 0 HA CYS A 10 -9.470 -5.891 -15.142 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.713 -4.002 -14.348 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.951 -4.769 -12.790 1.00 1.70 H new ATOM 123 N PHE A 11 -9.745 -7.282 -12.951 1.00 1.84 N ATOM 124 CA PHE A 11 -10.292 -8.113 -11.884 1.00 1.87 C ATOM 125 C PHE A 11 -9.190 -8.959 -11.255 1.00 1.89 C ATOM 126 O PHE A 11 -9.060 -9.028 -10.032 1.00 2.03 O ATOM 127 CB PHE A 11 -11.385 -9.034 -12.429 1.00 2.02 C ATOM 128 CG PHE A 11 -12.532 -8.196 -12.943 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.322 -7.468 -12.047 1.00 2.35 C ATOM 130 CD2 PHE A 11 -12.801 -8.146 -14.316 1.00 2.39 C ATOM 131 CE1 PHE A 11 -14.383 -6.688 -12.523 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.863 -7.367 -14.793 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.654 -6.638 -13.896 1.00 2.16 C ATOM 0 H PHE A 11 -9.069 -7.753 -13.553 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.721 -7.455 -11.128 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.986 -9.656 -13.230 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.734 -9.707 -11.646 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.114 -7.508 -10.988 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -12.190 -8.708 -15.007 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -14.992 -6.125 -11.831 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.072 -7.329 -15.852 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.473 -6.037 -14.263 1.00 2.16 H new ATOM 143 N ASN A 12 -8.396 -9.597 -12.107 1.00 1.97 N ATOM 144 CA ASN A 12 -7.300 -10.435 -11.632 1.00 2.02 C ATOM 145 C ASN A 12 -6.098 -9.571 -11.254 1.00 1.88 C ATOM 146 O ASN A 12 -5.129 -9.461 -12.006 1.00 1.90 O ATOM 147 CB ASN A 12 -6.881 -11.437 -12.712 1.00 2.19 C ATOM 148 CG ASN A 12 -6.558 -10.688 -14.001 1.00 2.61 C ATOM 149 OD1 ASN A 12 -7.434 -10.068 -14.602 1.00 3.12 O ATOM 150 ND2 ASN A 12 -5.339 -10.711 -14.466 1.00 3.11 N ATOM 0 H ASN A 12 -8.488 -9.551 -13.122 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.647 -10.980 -10.754 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -6.011 -12.004 -12.380 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -7.682 -12.156 -12.887 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -5.112 -10.215 -15.328 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -4.613 -11.225 -13.968 1.00 3.11 H new ATOM 157 N LEU A 13 -6.177 -8.958 -10.077 1.00 1.77 N ATOM 158 CA LEU A 13 -5.096 -8.100 -9.597 1.00 1.64 C ATOM 159 C LEU A 13 -3.803 -8.895 -9.457 1.00 1.72 C ATOM 160 O LEU A 13 -3.813 -10.066 -9.076 1.00 1.94 O ATOM 161 CB LEU A 13 -5.464 -7.493 -8.243 1.00 1.56 C ATOM 162 CG LEU A 13 -6.756 -6.689 -8.393 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.539 -6.731 -7.081 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.415 -5.237 -8.739 1.00 1.39 C ATOM 0 H LEU A 13 -6.971 -9.037 -9.442 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.948 -7.302 -10.325 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.594 -8.280 -7.500 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.659 -6.850 -7.888 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.362 -7.120 -9.190 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.460 -6.158 -7.188 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.782 -7.765 -6.835 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -6.935 -6.300 -6.283 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.335 -4.663 -8.846 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -5.809 -4.806 -7.942 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -5.858 -5.207 -9.675 1.00 1.39 H new ATOM 176 N ALA A 14 -2.686 -8.245 -9.775 1.00 1.59 N ATOM 177 CA ALA A 14 -1.380 -8.898 -9.690 1.00 1.66 C ATOM 178 C ALA A 14 -1.103 -9.365 -8.265 1.00 1.65 C ATOM 179 O ALA A 14 -1.400 -8.667 -7.295 1.00 1.57 O ATOM 180 CB ALA A 14 -0.273 -7.935 -10.120 1.00 1.59 C ATOM 0 H ALA A 14 -2.657 -7.276 -10.091 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.394 -9.760 -10.356 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.692 -8.436 -10.051 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.445 -7.619 -11.149 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.276 -7.062 -9.467 1.00 1.59 H new ATOM 186 N ASN A 15 -0.527 -10.558 -8.150 1.00 1.79 N ATOM 187 CA ASN A 15 -0.207 -11.117 -6.840 1.00 1.82 C ATOM 188 C ASN A 15 1.274 -10.927 -6.533 1.00 1.80 C ATOM 189 O ASN A 15 1.665 -10.727 -5.383 1.00 1.76 O ATOM 190 CB ASN A 15 -0.540 -12.609 -6.796 1.00 2.04 C ATOM 191 CG ASN A 15 -2.032 -12.790 -6.544 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.860 -12.130 -7.170 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.431 -13.657 -5.653 1.00 2.78 N ATOM 0 H ASN A 15 -0.274 -11.152 -8.940 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.805 -10.594 -6.094 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.259 -13.083 -7.737 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.034 -13.098 -6.009 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.427 -13.786 -5.477 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -1.746 -14.205 -5.133 1.00 2.78 H new ATOM 200 N ARG A 16 2.094 -10.989 -7.579 1.00 1.88 N ATOM 201 CA ARG A 16 3.534 -10.818 -7.416 1.00 1.89 C ATOM 202 C ARG A 16 3.885 -9.336 -7.336 1.00 1.70 C ATOM 203 O ARG A 16 3.467 -8.539 -8.176 1.00 1.66 O ATOM 204 CB ARG A 16 4.286 -11.446 -8.591 1.00 2.03 C ATOM 205 CG ARG A 16 4.606 -12.907 -8.270 1.00 2.27 C ATOM 206 CD ARG A 16 5.936 -13.293 -8.919 1.00 2.52 C ATOM 207 NE ARG A 16 5.757 -13.555 -10.350 1.00 3.05 N ATOM 208 CZ ARG A 16 6.763 -13.973 -11.130 1.00 3.51 C ATOM 209 NH1 ARG A 16 7.966 -14.168 -10.644 1.00 3.65 N ATOM 210 NH2 ARG A 16 6.543 -14.190 -12.397 1.00 4.27 N ATOM 0 H ARG A 16 1.790 -11.155 -8.538 1.00 1.88 H new ATOM 0 HA ARG A 16 3.830 -11.314 -6.492 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.683 -11.385 -9.497 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.206 -10.895 -8.784 1.00 2.03 H new ATOM 0 HG2 ARG A 16 4.661 -13.050 -7.191 1.00 2.27 H new ATOM 0 HG3 ARG A 16 3.809 -13.554 -8.637 1.00 2.27 H new ATOM 0 HD2 ARG A 16 6.661 -12.491 -8.779 1.00 2.52 H new ATOM 0 HD3 ARG A 16 6.342 -14.179 -8.430 1.00 2.52 H new ATOM 0 HE ARG A 16 4.836 -13.414 -10.766 1.00 3.05 H new ATOM 0 HH11 ARG A 16 8.150 -14.001 -9.655 1.00 3.65 H new ATOM 0 HH12 ARG A 16 8.718 -14.487 -11.256 1.00 3.65 H new ATOM 0 HH21 ARG A 16 5.612 -14.041 -12.786 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.302 -14.508 -12.999 1.00 4.27 H new ATOM 224 N LYS A 17 4.652 -8.976 -6.312 1.00 1.67 N ATOM 225 CA LYS A 17 5.052 -7.584 -6.122 1.00 1.53 C ATOM 226 C LYS A 17 5.857 -7.085 -7.320 1.00 1.51 C ATOM 227 O LYS A 17 6.750 -7.771 -7.818 1.00 1.61 O ATOM 228 CB LYS A 17 5.898 -7.438 -4.855 1.00 1.59 C ATOM 229 CG LYS A 17 7.103 -8.381 -4.926 1.00 1.98 C ATOM 230 CD LYS A 17 7.394 -8.949 -3.535 1.00 2.07 C ATOM 231 CE LYS A 17 8.611 -9.873 -3.604 1.00 2.71 C ATOM 232 NZ LYS A 17 8.174 -11.239 -4.011 1.00 3.18 N ATOM 0 H LYS A 17 5.007 -9.621 -5.606 1.00 1.67 H new ATOM 0 HA LYS A 17 4.145 -6.987 -6.024 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.237 -6.407 -4.749 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.296 -7.668 -3.976 1.00 1.59 H new ATOM 0 HG2 LYS A 17 6.902 -9.192 -5.626 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.975 -7.845 -5.301 1.00 1.98 H new ATOM 0 HD2 LYS A 17 7.580 -8.138 -2.831 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.528 -9.498 -3.167 1.00 2.07 H new ATOM 0 HE2 LYS A 17 9.337 -9.484 -4.318 1.00 2.71 H new ATOM 0 HE3 LYS A 17 9.107 -9.912 -2.634 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 9.001 -11.868 -4.058 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.497 -11.609 -3.314 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 7.719 -11.194 -4.945 1.00 3.18 H new ATOM 246 N ILE A 18 5.531 -5.876 -7.773 1.00 1.40 N ATOM 247 CA ILE A 18 6.227 -5.280 -8.911 1.00 1.41 C ATOM 248 C ILE A 18 7.436 -4.471 -8.419 1.00 1.34 C ATOM 249 O ILE A 18 7.348 -3.792 -7.395 1.00 1.25 O ATOM 250 CB ILE A 18 5.273 -4.356 -9.680 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.026 -5.146 -10.088 1.00 1.44 C ATOM 252 CG2 ILE A 18 5.965 -3.818 -10.934 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.003 -4.200 -10.721 1.00 1.39 C ATOM 0 H ILE A 18 4.795 -5.294 -7.373 1.00 1.40 H new ATOM 0 HA ILE A 18 6.570 -6.076 -9.572 1.00 1.41 H new ATOM 0 HB ILE A 18 4.989 -3.519 -9.041 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.296 -5.931 -10.794 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.592 -5.636 -9.216 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.281 -3.163 -11.474 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.854 -3.257 -10.647 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.253 -4.650 -11.576 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.116 -4.764 -11.011 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.724 -3.431 -10.001 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.439 -3.731 -11.603 1.00 1.39 H new ATOM 265 N PRO A 19 8.582 -4.524 -9.125 1.00 1.42 N ATOM 266 CA PRO A 19 9.781 -3.775 -8.704 1.00 1.41 C ATOM 267 C PRO A 19 9.714 -2.293 -9.057 1.00 1.34 C ATOM 268 O PRO A 19 8.987 -1.881 -9.962 1.00 1.33 O ATOM 269 CB PRO A 19 10.895 -4.469 -9.473 1.00 1.55 C ATOM 270 CG PRO A 19 10.255 -5.143 -10.679 1.00 1.63 C ATOM 271 CD PRO A 19 8.765 -5.317 -10.366 1.00 1.56 C ATOM 0 HA PRO A 19 9.913 -3.783 -7.622 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.650 -3.750 -9.790 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.398 -5.203 -8.844 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.391 -4.537 -11.575 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.722 -6.108 -10.873 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.138 -4.946 -11.177 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.505 -6.365 -10.216 1.00 1.56 H new ATOM 279 N LEU A 20 10.479 -1.499 -8.318 1.00 1.32 N ATOM 280 CA LEU A 20 10.509 -0.055 -8.533 1.00 1.31 C ATOM 281 C LEU A 20 11.421 0.310 -9.699 1.00 1.40 C ATOM 282 O LEU A 20 11.085 1.155 -10.529 1.00 1.43 O ATOM 283 CB LEU A 20 11.004 0.658 -7.272 1.00 1.31 C ATOM 284 CG LEU A 20 10.160 0.222 -6.072 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.835 0.678 -4.779 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.767 0.853 -6.171 1.00 1.19 C ATOM 0 H LEU A 20 11.085 -1.828 -7.567 1.00 1.32 H new ATOM 0 HA LEU A 20 9.493 0.265 -8.765 1.00 1.31 H new ATOM 0 HB2 LEU A 20 12.054 0.422 -7.097 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.938 1.738 -7.403 1.00 1.31 H new ATOM 0 HG LEU A 20 10.068 -0.864 -6.069 1.00 1.26 H new ATOM 0 HD11 LEU A 20 10.233 0.367 -3.925 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.826 0.229 -4.708 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.928 1.764 -4.781 1.00 1.32 H new ATOM 0 HD21 LEU A 20 8.165 0.543 -5.317 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.859 1.939 -6.175 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.284 0.527 -7.092 1.00 1.19 H new ATOM 298 N GLN A 21 12.586 -0.329 -9.747 1.00 1.48 N ATOM 299 CA GLN A 21 13.557 -0.061 -10.810 1.00 1.59 C ATOM 300 C GLN A 21 12.944 -0.297 -12.188 1.00 1.61 C ATOM 301 O GLN A 21 13.325 0.342 -13.169 1.00 1.69 O ATOM 302 CB GLN A 21 14.784 -0.961 -10.652 1.00 1.68 C ATOM 303 CG GLN A 21 15.881 -0.501 -11.614 1.00 1.78 C ATOM 304 CD GLN A 21 17.215 -1.108 -11.193 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.843 -0.644 -10.241 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.690 -2.130 -11.851 1.00 2.28 N ATOM 0 H GLN A 21 12.882 -1.031 -9.069 1.00 1.48 H new ATOM 0 HA GLN A 21 13.854 0.985 -10.727 1.00 1.59 H new ATOM 0 HB2 GLN A 21 15.147 -0.923 -9.625 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.517 -1.998 -10.857 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.637 -0.804 -12.632 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.948 0.587 -11.612 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.170 -2.515 -12.640 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.581 -2.544 -11.577 1.00 2.28 H new ATOM 315 N ARG A 22 11.991 -1.220 -12.251 1.00 1.58 N ATOM 316 CA ARG A 22 11.331 -1.534 -13.514 1.00 1.64 C ATOM 317 C ARG A 22 10.045 -0.721 -13.696 1.00 1.57 C ATOM 318 O ARG A 22 9.443 -0.735 -14.768 1.00 1.65 O ATOM 319 CB ARG A 22 10.981 -3.020 -13.562 1.00 1.67 C ATOM 320 CG ARG A 22 10.985 -3.502 -15.015 1.00 1.81 C ATOM 321 CD ARG A 22 11.442 -4.961 -15.069 1.00 2.19 C ATOM 322 NE ARG A 22 10.289 -5.864 -15.049 1.00 2.69 N ATOM 323 CZ ARG A 22 10.384 -7.150 -15.418 1.00 3.31 C ATOM 324 NH1 ARG A 22 11.526 -7.661 -15.815 1.00 3.61 N ATOM 325 NH2 ARG A 22 9.323 -7.908 -15.379 1.00 4.07 N ATOM 0 H ARG A 22 11.660 -1.760 -11.451 1.00 1.58 H new ATOM 0 HA ARG A 22 12.023 -1.279 -14.317 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.700 -3.592 -12.976 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.001 -3.188 -13.115 1.00 1.67 H new ATOM 0 HG2 ARG A 22 9.987 -3.407 -15.443 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.650 -2.879 -15.614 1.00 1.81 H new ATOM 0 HD2 ARG A 22 12.028 -5.131 -15.972 1.00 2.19 H new ATOM 0 HD3 ARG A 22 12.093 -5.175 -14.222 1.00 2.19 H new ATOM 0 HE ARG A 22 9.385 -5.503 -14.745 1.00 2.69 H new ATOM 0 HH11 ARG A 22 12.362 -7.078 -15.847 1.00 3.61 H new ATOM 0 HH12 ARG A 22 11.577 -8.641 -16.092 1.00 3.61 H new ATOM 0 HH21 ARG A 22 8.431 -7.521 -15.070 1.00 4.07 H new ATOM 0 HH22 ARG A 22 9.385 -8.887 -15.658 1.00 4.07 H new ATOM 339 N LEU A 23 9.618 -0.023 -12.644 1.00 1.46 N ATOM 340 CA LEU A 23 8.394 0.773 -12.718 1.00 1.41 C ATOM 341 C LEU A 23 8.611 2.049 -13.524 1.00 1.51 C ATOM 342 O LEU A 23 9.698 2.627 -13.533 1.00 1.58 O ATOM 343 CB LEU A 23 7.917 1.150 -11.310 1.00 1.30 C ATOM 344 CG LEU A 23 6.821 0.181 -10.864 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.566 0.355 -9.362 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.537 0.476 -11.642 1.00 1.22 C ATOM 0 H LEU A 23 10.094 0.008 -11.742 1.00 1.46 H new ATOM 0 HA LEU A 23 7.638 0.165 -13.215 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.753 1.117 -10.611 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.537 2.172 -11.305 1.00 1.30 H new ATOM 0 HG LEU A 23 7.136 -0.844 -11.060 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.785 -0.335 -9.043 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.483 0.145 -8.811 1.00 1.12 H new ATOM 0 HD13 LEU A 23 6.249 1.379 -9.163 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.754 -0.213 -11.326 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.220 1.500 -11.446 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.721 0.351 -12.709 1.00 1.22 H new ATOM 358 N GLU A 24 7.546 2.482 -14.192 1.00 1.55 N ATOM 359 CA GLU A 24 7.594 3.698 -15.000 1.00 1.66 C ATOM 360 C GLU A 24 6.531 4.689 -14.527 1.00 1.63 C ATOM 361 O GLU A 24 6.780 5.890 -14.432 1.00 1.71 O ATOM 362 CB GLU A 24 7.351 3.371 -16.475 1.00 1.79 C ATOM 363 CG GLU A 24 7.958 4.472 -17.348 1.00 2.10 C ATOM 364 CD GLU A 24 7.193 4.559 -18.664 1.00 2.48 C ATOM 365 OE1 GLU A 24 7.424 3.719 -19.517 1.00 3.03 O ATOM 366 OE2 GLU A 24 6.387 5.465 -18.799 1.00 2.89 O ATOM 0 H GLU A 24 6.641 2.011 -14.191 1.00 1.55 H new ATOM 0 HA GLU A 24 8.583 4.141 -14.887 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.797 2.408 -16.723 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.282 3.287 -16.669 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.916 5.428 -16.827 1.00 2.10 H new ATOM 0 HG3 GLU A 24 9.010 4.260 -17.540 1.00 2.10 H new ATOM 373 N SER A 25 5.341 4.167 -14.229 1.00 1.54 N ATOM 374 CA SER A 25 4.237 5.005 -13.763 1.00 1.52 C ATOM 375 C SER A 25 3.007 4.144 -13.492 1.00 1.41 C ATOM 376 O SER A 25 2.815 3.102 -14.118 1.00 1.40 O ATOM 377 CB SER A 25 3.884 6.063 -14.811 1.00 1.67 C ATOM 378 OG SER A 25 3.810 5.450 -16.091 1.00 2.07 O ATOM 0 H SER A 25 5.118 3.174 -14.301 1.00 1.54 H new ATOM 0 HA SER A 25 4.550 5.501 -12.845 1.00 1.52 H new ATOM 0 HB2 SER A 25 2.932 6.532 -14.564 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.636 6.852 -14.816 1.00 1.67 H new ATOM 0 HG SER A 25 3.582 6.125 -16.764 1.00 2.07 H new ATOM 384 N TYR A 26 2.175 4.584 -12.549 1.00 1.39 N ATOM 385 CA TYR A 26 0.970 3.829 -12.208 1.00 1.30 C ATOM 386 C TYR A 26 -0.289 4.639 -12.543 1.00 1.36 C ATOM 387 O TYR A 26 -0.213 5.816 -12.895 1.00 1.44 O ATOM 388 CB TYR A 26 0.996 3.418 -10.714 1.00 1.15 C ATOM 389 CG TYR A 26 0.495 4.527 -9.804 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.346 5.578 -9.442 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.819 4.492 -9.321 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.884 6.593 -8.597 1.00 1.62 C ATOM 393 CE2 TYR A 26 -1.281 5.509 -8.476 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.430 6.559 -8.114 1.00 1.19 C ATOM 395 OH TYR A 26 -0.886 7.560 -7.281 1.00 1.28 O ATOM 0 H TYR A 26 2.309 5.443 -12.016 1.00 1.39 H new ATOM 0 HA TYR A 26 0.946 2.919 -12.807 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.381 2.529 -10.573 1.00 1.15 H new ATOM 0 HB3 TYR A 26 2.014 3.150 -10.431 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.359 5.605 -9.815 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.476 3.681 -9.600 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.541 7.403 -8.317 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -2.294 5.483 -8.104 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.141 8.149 -7.039 1.00 1.28 H new ATOM 405 N ARG A 27 -1.442 3.988 -12.427 1.00 1.34 N ATOM 406 CA ARG A 27 -2.711 4.652 -12.717 1.00 1.42 C ATOM 407 C ARG A 27 -3.851 3.981 -11.956 1.00 1.32 C ATOM 408 O ARG A 27 -3.877 2.761 -11.797 1.00 1.29 O ATOM 409 CB ARG A 27 -3.013 4.597 -14.216 1.00 1.57 C ATOM 410 CG ARG A 27 -4.153 5.566 -14.542 1.00 1.91 C ATOM 411 CD ARG A 27 -3.572 6.920 -14.951 1.00 2.15 C ATOM 412 NE ARG A 27 -4.642 7.898 -15.166 1.00 2.51 N ATOM 413 CZ ARG A 27 -5.450 7.845 -16.235 1.00 2.96 C ATOM 414 NH1 ARG A 27 -5.318 6.908 -17.143 1.00 3.26 N ATOM 415 NH2 ARG A 27 -6.386 8.744 -16.374 1.00 3.60 N ATOM 0 H ARG A 27 -1.526 3.013 -12.138 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.626 5.692 -12.401 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.123 4.860 -14.787 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.289 3.583 -14.505 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -4.767 5.164 -15.348 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -4.803 5.684 -13.675 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -2.894 7.279 -14.177 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -2.985 6.809 -15.863 1.00 2.15 H new ATOM 0 HE ARG A 27 -4.776 8.642 -14.481 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -4.590 6.201 -17.044 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -5.944 6.886 -17.948 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -6.497 9.477 -15.674 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -7.006 8.713 -17.183 1.00 3.60 H new ATOM 429 N ARG A 28 -4.794 4.794 -11.490 1.00 1.31 N ATOM 430 CA ARG A 28 -5.936 4.271 -10.745 1.00 1.25 C ATOM 431 C ARG A 28 -7.230 4.528 -11.507 1.00 1.35 C ATOM 432 O ARG A 28 -7.409 5.576 -12.129 1.00 1.48 O ATOM 433 CB ARG A 28 -6.026 4.930 -9.367 1.00 1.26 C ATOM 434 CG ARG A 28 -7.093 4.232 -8.520 1.00 1.25 C ATOM 435 CD ARG A 28 -7.752 5.251 -7.590 1.00 1.52 C ATOM 436 NE ARG A 28 -8.506 6.243 -8.362 1.00 1.69 N ATOM 437 CZ ARG A 28 -9.030 7.338 -7.794 1.00 2.01 C ATOM 438 NH1 ARG A 28 -8.892 7.573 -6.511 1.00 2.51 N ATOM 439 NH2 ARG A 28 -9.691 8.188 -8.532 1.00 2.49 N ATOM 0 H ARG A 28 -4.792 5.807 -11.613 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.795 3.197 -10.622 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -5.060 4.876 -8.866 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -6.270 5.987 -9.476 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.843 3.774 -9.165 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.642 3.429 -7.936 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -8.419 4.740 -6.896 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -6.990 5.751 -6.991 1.00 1.52 H new ATOM 0 HE ARG A 28 -8.636 6.095 -9.363 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -8.377 6.916 -5.925 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -9.299 8.413 -6.100 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -9.805 8.016 -9.531 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -10.094 9.025 -8.110 1.00 2.49 H new ATOM 453 N ILE A 29 -8.128 3.553 -11.452 1.00 1.33 N ATOM 454 CA ILE A 29 -9.410 3.664 -12.136 1.00 1.45 C ATOM 455 C ILE A 29 -10.556 3.548 -11.135 1.00 1.43 C ATOM 456 O ILE A 29 -10.479 2.797 -10.163 1.00 1.36 O ATOM 457 CB ILE A 29 -9.547 2.561 -13.188 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.329 2.584 -14.115 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.813 2.795 -14.011 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.386 1.386 -15.064 1.00 1.70 C ATOM 0 H ILE A 29 -7.993 2.679 -10.943 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.454 4.637 -12.624 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.609 1.593 -12.691 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.311 3.513 -14.686 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.411 2.553 -13.528 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.910 2.009 -14.760 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.682 2.779 -13.354 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.751 3.764 -14.507 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.519 1.403 -15.724 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.383 0.463 -14.485 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.297 1.438 -15.661 1.00 1.70 H new ATOM 472 N THR A 30 -11.623 4.302 -11.386 1.00 1.59 N ATOM 473 CA THR A 30 -12.786 4.280 -10.504 1.00 1.64 C ATOM 474 C THR A 30 -13.954 5.024 -11.147 1.00 1.87 C ATOM 475 O THR A 30 -14.744 5.681 -10.467 1.00 2.31 O ATOM 476 CB THR A 30 -12.451 4.933 -9.160 1.00 1.74 C ATOM 477 OG1 THR A 30 -13.622 4.992 -8.358 1.00 2.30 O ATOM 478 CG2 THR A 30 -11.917 6.347 -9.393 1.00 2.22 C ATOM 0 H THR A 30 -11.707 4.930 -12.185 1.00 1.59 H new ATOM 0 HA THR A 30 -13.067 3.240 -10.339 1.00 1.64 H new ATOM 0 HB THR A 30 -11.691 4.342 -8.650 1.00 1.74 H new ATOM 0 HG1 THR A 30 -14.287 5.567 -8.791 1.00 2.30 H new ATOM 0 HG21 THR A 30 -11.680 6.809 -8.435 1.00 2.22 H new ATOM 0 HG22 THR A 30 -11.017 6.300 -10.006 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.673 6.942 -9.905 1.00 2.22 H new ATOM 486 N SER A 31 -14.052 4.915 -12.469 1.00 2.05 N ATOM 487 CA SER A 31 -15.124 5.580 -13.203 1.00 2.29 C ATOM 488 C SER A 31 -16.483 5.024 -12.786 1.00 2.24 C ATOM 489 O SER A 31 -16.587 4.238 -11.846 1.00 2.70 O ATOM 490 CB SER A 31 -14.945 5.383 -14.708 1.00 3.07 C ATOM 491 OG SER A 31 -15.467 6.513 -15.394 1.00 3.47 O ATOM 0 H SER A 31 -13.408 4.377 -13.050 1.00 2.05 H new ATOM 0 HA SER A 31 -15.081 6.644 -12.969 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.889 5.254 -14.947 1.00 3.07 H new ATOM 0 HB3 SER A 31 -15.458 4.477 -15.032 1.00 3.07 H new ATOM 0 HG SER A 31 -15.352 6.391 -16.360 1.00 3.47 H new ATOM 497 N GLY A 32 -17.523 5.444 -13.502 1.00 2.23 N ATOM 498 CA GLY A 32 -18.878 4.985 -13.203 1.00 2.54 C ATOM 499 C GLY A 32 -19.261 3.801 -14.085 1.00 2.44 C ATOM 500 O GLY A 32 -20.055 2.947 -13.690 1.00 2.68 O ATOM 0 H GLY A 32 -17.456 6.094 -14.285 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.945 4.698 -12.154 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.584 5.801 -13.356 1.00 2.54 H new ATOM 504 N LYS A 33 -18.689 3.758 -15.286 1.00 2.37 N ATOM 505 CA LYS A 33 -18.981 2.672 -16.218 1.00 2.49 C ATOM 506 C LYS A 33 -18.380 1.363 -15.715 1.00 2.30 C ATOM 507 O LYS A 33 -18.933 0.285 -15.932 1.00 2.48 O ATOM 508 CB LYS A 33 -18.406 2.984 -17.602 1.00 2.87 C ATOM 509 CG LYS A 33 -19.364 3.906 -18.363 1.00 3.62 C ATOM 510 CD LYS A 33 -20.228 3.078 -19.316 1.00 4.07 C ATOM 511 CE LYS A 33 -19.417 2.724 -20.564 1.00 4.74 C ATOM 512 NZ LYS A 33 -19.099 3.969 -21.319 1.00 5.35 N ATOM 0 H LYS A 33 -18.029 4.453 -15.634 1.00 2.37 H new ATOM 0 HA LYS A 33 -20.064 2.572 -16.289 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -17.430 3.460 -17.502 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -18.255 2.060 -18.160 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -19.997 4.448 -17.661 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.799 4.651 -18.923 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -20.567 2.169 -18.819 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -21.120 3.639 -19.596 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -18.497 2.213 -20.280 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -19.981 2.037 -21.195 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -19.010 3.748 -22.331 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -19.862 4.663 -21.182 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -18.203 4.366 -20.972 1.00 5.35 H new ATOM 526 N CYS A 34 -17.241 1.472 -15.038 1.00 2.10 N ATOM 527 CA CYS A 34 -16.568 0.291 -14.504 1.00 1.97 C ATOM 528 C CYS A 34 -17.363 -0.288 -13.328 1.00 2.00 C ATOM 529 O CYS A 34 -18.067 0.444 -12.631 1.00 2.06 O ATOM 530 CB CYS A 34 -15.155 0.651 -14.025 1.00 1.79 C ATOM 531 SG CYS A 34 -13.948 0.266 -15.320 1.00 1.82 S ATOM 0 H CYS A 34 -16.768 2.355 -14.847 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.502 -0.451 -15.300 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -15.106 1.710 -13.773 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.917 0.096 -13.117 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.755 0.576 -14.907 1.00 1.82 H new ATOM 536 N PRO A 35 -17.264 -1.606 -13.089 1.00 2.03 N ATOM 537 CA PRO A 35 -17.989 -2.254 -11.981 1.00 2.12 C ATOM 538 C PRO A 35 -17.264 -2.112 -10.645 1.00 1.98 C ATOM 539 O PRO A 35 -17.887 -1.945 -9.597 1.00 2.08 O ATOM 540 CB PRO A 35 -18.024 -3.711 -12.424 1.00 2.27 C ATOM 541 CG PRO A 35 -16.858 -3.916 -13.385 1.00 2.22 C ATOM 542 CD PRO A 35 -16.434 -2.534 -13.894 1.00 2.06 C ATOM 0 HA PRO A 35 -18.971 -1.813 -11.807 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.937 -4.377 -11.565 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.971 -3.942 -12.912 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.028 -4.410 -12.881 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.154 -4.557 -14.216 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.369 -2.358 -13.741 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.625 -2.422 -14.961 1.00 2.06 H new ATOM 550 N GLN A 36 -15.938 -2.180 -10.701 1.00 1.80 N ATOM 551 CA GLN A 36 -15.125 -2.058 -9.493 1.00 1.69 C ATOM 552 C GLN A 36 -13.958 -1.106 -9.736 1.00 1.54 C ATOM 553 O GLN A 36 -13.749 -0.631 -10.852 1.00 1.55 O ATOM 554 CB GLN A 36 -14.576 -3.425 -9.074 1.00 1.77 C ATOM 555 CG GLN A 36 -15.721 -4.437 -8.988 1.00 1.97 C ATOM 556 CD GLN A 36 -16.517 -4.198 -7.709 1.00 2.66 C ATOM 557 OE1 GLN A 36 -16.070 -4.672 -6.578 1.00 3.13 O flip ATOM 558 NE2 GLN A 36 -17.574 -3.568 -7.736 1.00 3.28 N flip ATOM 0 H GLN A 36 -15.406 -2.318 -11.560 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.758 -1.665 -8.698 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.831 -3.765 -9.794 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -14.074 -3.346 -8.109 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -16.372 -4.341 -9.857 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -15.325 -5.452 -8.998 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -17.924 -3.197 -8.619 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -18.100 -3.417 -6.875 1.00 3.28 H new ATOM 567 N LYS A 37 -13.200 -0.833 -8.677 1.00 1.47 N ATOM 568 CA LYS A 37 -12.053 0.066 -8.786 1.00 1.36 C ATOM 569 C LYS A 37 -10.765 -0.660 -8.410 1.00 1.24 C ATOM 570 O LYS A 37 -10.778 -1.613 -7.630 1.00 1.26 O ATOM 571 CB LYS A 37 -12.230 1.277 -7.867 1.00 1.41 C ATOM 572 CG LYS A 37 -12.511 0.801 -6.441 1.00 2.00 C ATOM 573 CD LYS A 37 -12.232 1.941 -5.459 1.00 2.27 C ATOM 574 CE LYS A 37 -12.976 1.682 -4.148 1.00 2.94 C ATOM 575 NZ LYS A 37 -13.270 2.980 -3.478 1.00 3.31 N ATOM 0 H LYS A 37 -13.356 -1.216 -7.744 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.990 0.403 -9.821 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.332 1.894 -7.885 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -13.052 1.899 -8.222 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.548 0.476 -6.352 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.885 -0.059 -6.203 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -11.161 2.019 -5.272 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -12.551 2.891 -5.888 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -13.903 1.144 -4.344 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -12.374 1.051 -3.494 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -13.776 2.804 -2.587 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -12.379 3.477 -3.278 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -13.861 3.566 -4.101 1.00 3.31 H new ATOM 589 N ALA A 38 -9.654 -0.197 -8.975 1.00 1.19 N ATOM 590 CA ALA A 38 -8.356 -0.807 -8.697 1.00 1.12 C ATOM 591 C ALA A 38 -7.230 0.067 -9.238 1.00 1.08 C ATOM 592 O ALA A 38 -7.465 1.172 -9.730 1.00 1.13 O ATOM 593 CB ALA A 38 -8.265 -2.190 -9.346 1.00 1.22 C ATOM 0 H ALA A 38 -9.625 0.591 -9.622 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.255 -0.904 -7.616 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.292 -2.630 -9.129 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.051 -2.832 -8.947 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.388 -2.094 -10.425 1.00 1.22 H new ATOM 599 N VAL A 39 -6.004 -0.440 -9.146 1.00 1.06 N ATOM 600 CA VAL A 39 -4.844 0.302 -9.634 1.00 1.05 C ATOM 601 C VAL A 39 -4.132 -0.488 -10.726 1.00 1.10 C ATOM 602 O VAL A 39 -4.259 -1.709 -10.820 1.00 1.14 O ATOM 603 CB VAL A 39 -3.856 0.578 -8.493 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.700 1.448 -9.000 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.575 1.314 -7.364 1.00 0.98 C ATOM 0 H VAL A 39 -5.788 -1.352 -8.743 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.199 1.250 -10.039 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.463 -0.370 -8.127 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.003 1.639 -8.184 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.181 0.930 -9.806 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.093 2.395 -9.371 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -3.874 1.510 -6.553 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -4.970 2.258 -7.739 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.395 0.699 -6.993 1.00 0.98 H new ATOM 615 N ILE A 40 -3.371 0.231 -11.541 1.00 1.16 N ATOM 616 CA ILE A 40 -2.620 -0.395 -12.624 1.00 1.25 C ATOM 617 C ILE A 40 -1.209 0.176 -12.665 1.00 1.21 C ATOM 618 O ILE A 40 -1.016 1.392 -12.653 1.00 1.20 O ATOM 619 CB ILE A 40 -3.298 -0.153 -13.974 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.775 -0.547 -13.883 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.609 -1.004 -15.043 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.611 0.685 -13.528 1.00 1.73 C ATOM 0 H ILE A 40 -3.257 1.242 -11.475 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.585 -1.468 -12.438 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.221 0.902 -14.238 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.110 -0.966 -14.832 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -4.910 -1.321 -13.128 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.088 -0.835 -16.007 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.557 -0.726 -15.107 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.690 -2.058 -14.777 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.662 0.405 -13.463 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.282 1.084 -12.568 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.485 1.445 -14.299 1.00 1.73 H new ATOM 634 N PHE A 41 -0.224 -0.713 -12.701 1.00 1.24 N ATOM 635 CA PHE A 41 1.169 -0.281 -12.729 1.00 1.23 C ATOM 636 C PHE A 41 1.777 -0.492 -14.107 1.00 1.38 C ATOM 637 O PHE A 41 1.440 -1.440 -14.817 1.00 1.49 O ATOM 638 CB PHE A 41 1.989 -1.057 -11.699 1.00 1.17 C ATOM 639 CG PHE A 41 1.643 -0.562 -10.318 1.00 1.03 C ATOM 640 CD1 PHE A 41 2.047 0.713 -9.915 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.911 -1.374 -9.445 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.720 1.182 -8.638 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.586 -0.909 -8.166 1.00 0.87 C ATOM 644 CZ PHE A 41 0.989 0.370 -7.762 1.00 0.85 C ATOM 0 H PHE A 41 -0.360 -1.724 -12.711 1.00 1.24 H new ATOM 0 HA PHE A 41 1.190 0.782 -12.489 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.781 -2.124 -11.779 1.00 1.17 H new ATOM 0 HB3 PHE A 41 3.054 -0.925 -11.890 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.613 1.338 -10.590 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.597 -2.359 -9.758 1.00 0.96 H new ATOM 0 HE1 PHE A 41 2.031 2.169 -8.328 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.024 -1.537 -7.490 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.736 0.730 -6.776 1.00 0.85 H new ATOM 654 N LYS A 42 2.686 0.404 -14.471 1.00 1.40 N ATOM 655 CA LYS A 42 3.356 0.318 -15.763 1.00 1.55 C ATOM 656 C LYS A 42 4.862 0.231 -15.560 1.00 1.55 C ATOM 657 O LYS A 42 5.456 1.035 -14.842 1.00 1.50 O ATOM 658 CB LYS A 42 3.044 1.542 -16.628 1.00 1.64 C ATOM 659 CG LYS A 42 1.534 1.798 -16.645 1.00 2.00 C ATOM 660 CD LYS A 42 1.188 2.742 -17.798 1.00 2.06 C ATOM 661 CE LYS A 42 1.692 4.150 -17.473 1.00 2.75 C ATOM 662 NZ LYS A 42 0.856 5.154 -18.190 1.00 2.95 N ATOM 0 H LYS A 42 2.975 1.194 -13.894 1.00 1.40 H new ATOM 0 HA LYS A 42 2.992 -0.576 -16.270 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.565 2.416 -16.238 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.406 1.382 -17.644 1.00 1.64 H new ATOM 0 HG2 LYS A 42 0.996 0.857 -16.758 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.218 2.234 -15.697 1.00 2.00 H new ATOM 0 HD2 LYS A 42 1.642 2.386 -18.723 1.00 2.06 H new ATOM 0 HD3 LYS A 42 0.110 2.758 -17.958 1.00 2.06 H new ATOM 0 HE2 LYS A 42 1.647 4.325 -16.398 1.00 2.75 H new ATOM 0 HE3 LYS A 42 2.736 4.252 -17.769 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 1.198 6.111 -17.970 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 0.920 4.991 -19.215 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 -0.134 5.062 -17.886 1.00 2.95 H new ATOM 676 N THR A 43 5.469 -0.758 -16.198 1.00 1.64 N ATOM 677 CA THR A 43 6.910 -0.954 -16.085 1.00 1.67 C ATOM 678 C THR A 43 7.633 -0.163 -17.175 1.00 1.80 C ATOM 679 O THR A 43 7.016 0.608 -17.909 1.00 1.84 O ATOM 680 CB THR A 43 7.248 -2.443 -16.222 1.00 1.74 C ATOM 681 OG1 THR A 43 6.630 -2.963 -17.392 1.00 1.89 O ATOM 682 CG2 THR A 43 6.729 -3.196 -14.997 1.00 1.67 C ATOM 0 H THR A 43 4.993 -1.434 -16.795 1.00 1.64 H new ATOM 0 HA THR A 43 7.237 -0.599 -15.108 1.00 1.67 H new ATOM 0 HB THR A 43 8.329 -2.566 -16.296 1.00 1.74 H new ATOM 0 HG1 THR A 43 6.847 -3.914 -17.481 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.968 -4.255 -15.093 1.00 1.67 H new ATOM 0 HG22 THR A 43 7.200 -2.797 -14.098 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.648 -3.073 -14.925 1.00 1.67 H new ATOM 690 N LYS A 44 8.948 -0.359 -17.274 1.00 1.88 N ATOM 691 CA LYS A 44 9.738 0.348 -18.281 1.00 2.01 C ATOM 692 C LYS A 44 9.953 -0.529 -19.515 1.00 2.17 C ATOM 693 O LYS A 44 10.971 -0.421 -20.198 1.00 2.32 O ATOM 694 CB LYS A 44 11.100 0.743 -17.709 1.00 2.03 C ATOM 695 CG LYS A 44 10.972 2.065 -16.950 1.00 2.23 C ATOM 696 CD LYS A 44 12.350 2.717 -16.820 1.00 2.47 C ATOM 697 CE LYS A 44 13.005 2.268 -15.513 1.00 2.77 C ATOM 698 NZ LYS A 44 14.392 2.810 -15.440 1.00 3.19 N ATOM 0 H LYS A 44 9.482 -0.992 -16.679 1.00 1.88 H new ATOM 0 HA LYS A 44 9.187 1.244 -18.568 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.466 -0.037 -17.042 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.829 0.843 -18.513 1.00 2.03 H new ATOM 0 HG2 LYS A 44 10.290 2.733 -17.476 1.00 2.23 H new ATOM 0 HG3 LYS A 44 10.547 1.889 -15.962 1.00 2.23 H new ATOM 0 HD2 LYS A 44 12.977 2.440 -17.667 1.00 2.47 H new ATOM 0 HD3 LYS A 44 12.254 3.803 -16.837 1.00 2.47 H new ATOM 0 HE2 LYS A 44 12.421 2.618 -14.662 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.025 1.180 -15.459 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.838 2.505 -14.551 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 14.946 2.455 -16.245 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 14.361 3.849 -15.473 1.00 3.19 H new ATOM 712 N LEU A 45 8.981 -1.394 -19.792 1.00 2.17 N ATOM 713 CA LEU A 45 9.066 -2.284 -20.944 1.00 2.34 C ATOM 714 C LEU A 45 7.807 -2.172 -21.808 1.00 2.39 C ATOM 715 O LEU A 45 7.471 -3.092 -22.554 1.00 2.52 O ATOM 716 CB LEU A 45 9.215 -3.730 -20.472 1.00 2.37 C ATOM 717 CG LEU A 45 10.696 -4.113 -20.438 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.945 -5.086 -19.283 1.00 2.44 C ATOM 719 CD2 LEU A 45 11.079 -4.784 -21.759 1.00 2.68 C ATOM 0 H LEU A 45 8.131 -1.497 -19.238 1.00 2.17 H new ATOM 0 HA LEU A 45 9.934 -1.993 -21.536 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.777 -3.846 -19.481 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.672 -4.398 -21.140 1.00 2.37 H new ATOM 0 HG LEU A 45 11.300 -3.217 -20.296 1.00 2.46 H new ATOM 0 HD11 LEU A 45 12.000 -5.359 -19.258 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.671 -4.610 -18.341 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.341 -5.982 -19.426 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.134 -5.057 -21.736 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.475 -5.680 -21.900 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.901 -4.093 -22.583 1.00 2.68 H new ATOM 731 N ALA A 46 7.113 -1.040 -21.696 1.00 2.31 N ATOM 732 CA ALA A 46 5.893 -0.822 -22.470 1.00 2.37 C ATOM 733 C ALA A 46 4.839 -1.869 -22.107 1.00 2.36 C ATOM 734 O ALA A 46 4.148 -2.406 -22.973 1.00 2.48 O ATOM 735 CB ALA A 46 6.185 -0.895 -23.972 1.00 2.57 C ATOM 0 H ALA A 46 7.372 -0.267 -21.083 1.00 2.31 H new ATOM 0 HA ALA A 46 5.514 0.171 -22.229 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.263 -0.730 -24.530 1.00 2.57 H new ATOM 0 HB2 ALA A 46 6.913 -0.129 -24.239 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.587 -1.878 -24.217 1.00 2.57 H new ATOM 741 N LYS A 47 4.724 -2.149 -20.812 1.00 2.22 N ATOM 742 CA LYS A 47 3.753 -3.131 -20.338 1.00 2.20 C ATOM 743 C LYS A 47 3.017 -2.606 -19.108 1.00 2.02 C ATOM 744 O LYS A 47 3.555 -1.811 -18.337 1.00 1.89 O ATOM 745 CB LYS A 47 4.450 -4.443 -19.977 1.00 2.26 C ATOM 746 CG LYS A 47 4.748 -5.233 -21.252 1.00 2.67 C ATOM 747 CD LYS A 47 4.860 -6.721 -20.918 1.00 2.87 C ATOM 748 CE LYS A 47 3.462 -7.298 -20.686 1.00 3.20 C ATOM 749 NZ LYS A 47 2.839 -7.636 -21.996 1.00 3.49 N ATOM 0 H LYS A 47 5.285 -1.715 -20.079 1.00 2.22 H new ATOM 0 HA LYS A 47 3.038 -3.308 -21.141 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.376 -4.239 -19.439 1.00 2.26 H new ATOM 0 HB3 LYS A 47 3.818 -5.031 -19.312 1.00 2.26 H new ATOM 0 HG2 LYS A 47 3.957 -5.073 -21.985 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.676 -4.880 -21.702 1.00 2.67 H new ATOM 0 HD2 LYS A 47 5.353 -7.251 -21.732 1.00 2.87 H new ATOM 0 HD3 LYS A 47 5.475 -6.860 -20.029 1.00 2.87 H new ATOM 0 HE2 LYS A 47 3.524 -8.189 -20.060 1.00 3.20 H new ATOM 0 HE3 LYS A 47 2.843 -6.576 -20.153 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 1.804 -7.634 -21.899 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 3.121 -6.931 -22.707 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 3.157 -8.579 -22.298 1.00 3.49 H new ATOM 763 N ASP A 48 1.780 -3.064 -18.934 1.00 2.03 N ATOM 764 CA ASP A 48 0.974 -2.639 -17.792 1.00 1.88 C ATOM 765 C ASP A 48 0.462 -3.856 -17.029 1.00 1.86 C ATOM 766 O ASP A 48 0.295 -4.936 -17.594 1.00 2.00 O ATOM 767 CB ASP A 48 -0.222 -1.803 -18.254 1.00 1.92 C ATOM 768 CG ASP A 48 0.260 -0.677 -19.164 1.00 1.98 C ATOM 769 OD1 ASP A 48 1.247 -0.047 -18.822 1.00 2.28 O ATOM 770 OD2 ASP A 48 -0.366 -0.461 -20.188 1.00 2.27 O ATOM 0 H ASP A 48 1.317 -3.722 -19.561 1.00 2.03 H new ATOM 0 HA ASP A 48 1.605 -2.033 -17.141 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.935 -2.433 -18.785 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.744 -1.389 -17.391 1.00 1.92 H new ATOM 775 N ILE A 49 0.214 -3.668 -15.736 1.00 1.70 N ATOM 776 CA ILE A 49 -0.279 -4.760 -14.900 1.00 1.69 C ATOM 777 C ILE A 49 -1.351 -4.252 -13.942 1.00 1.56 C ATOM 778 O ILE A 49 -1.435 -3.057 -13.655 1.00 1.46 O ATOM 779 CB ILE A 49 0.867 -5.376 -14.092 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.003 -5.767 -15.040 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.368 -6.625 -13.358 1.00 1.71 C ATOM 782 CD1 ILE A 49 3.202 -6.252 -14.226 1.00 2.11 C ATOM 0 H ILE A 49 0.344 -2.782 -15.248 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.708 -5.520 -15.554 1.00 1.69 H new ATOM 0 HB ILE A 49 1.228 -4.648 -13.365 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.670 -6.551 -15.720 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.288 -4.913 -15.654 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.186 -7.061 -12.784 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.443 -6.351 -12.683 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.006 -7.353 -14.084 1.00 1.71 H new ATOM 0 HD11 ILE A 49 4.011 -6.531 -14.901 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.540 -5.454 -13.565 1.00 2.11 H new ATOM 0 HD13 ILE A 49 2.912 -7.118 -13.631 1.00 2.11 H new ATOM 794 N CYS A 50 -2.165 -5.178 -13.447 1.00 1.60 N ATOM 795 CA CYS A 50 -3.232 -4.823 -12.515 1.00 1.51 C ATOM 796 C CYS A 50 -2.750 -4.986 -11.079 1.00 1.38 C ATOM 797 O CYS A 50 -1.917 -5.843 -10.784 1.00 1.44 O ATOM 798 CB CYS A 50 -4.454 -5.713 -12.736 1.00 1.63 C ATOM 799 SG CYS A 50 -5.093 -5.452 -14.409 1.00 1.82 S ATOM 0 H CYS A 50 -2.109 -6.171 -13.672 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.507 -3.784 -12.693 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.185 -6.760 -12.597 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.224 -5.481 -12.000 1.00 1.63 H new ATOM 804 N ALA A 51 -3.276 -4.151 -10.189 1.00 1.23 N ATOM 805 CA ALA A 51 -2.880 -4.212 -8.785 1.00 1.13 C ATOM 806 C ALA A 51 -3.991 -3.690 -7.880 1.00 1.06 C ATOM 807 O ALA A 51 -4.811 -2.866 -8.286 1.00 1.05 O ATOM 808 CB ALA A 51 -1.622 -3.378 -8.556 1.00 1.03 C ATOM 0 H ALA A 51 -3.967 -3.434 -10.409 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.683 -5.256 -8.540 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.336 -3.431 -7.505 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.811 -3.766 -9.173 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.819 -2.341 -8.826 1.00 1.03 H new ATOM 814 N ASP A 52 -4.000 -4.180 -6.643 1.00 1.07 N ATOM 815 CA ASP A 52 -5.004 -3.761 -5.669 1.00 1.06 C ATOM 816 C ASP A 52 -4.413 -2.694 -4.740 1.00 0.96 C ATOM 817 O ASP A 52 -3.225 -2.740 -4.424 1.00 0.93 O ATOM 818 CB ASP A 52 -5.466 -4.959 -4.831 1.00 1.20 C ATOM 819 CG ASP A 52 -6.962 -4.851 -4.555 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.677 -4.400 -5.435 1.00 2.22 O ATOM 821 OD2 ASP A 52 -7.372 -5.222 -3.467 1.00 2.15 O ATOM 0 H ASP A 52 -3.328 -4.863 -6.293 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.858 -3.349 -6.206 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.251 -5.888 -5.359 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -4.915 -4.991 -3.891 1.00 1.20 H new ATOM 826 N PRO A 53 -5.220 -1.718 -4.289 1.00 0.98 N ATOM 827 CA PRO A 53 -4.720 -0.653 -3.397 1.00 1.00 C ATOM 828 C PRO A 53 -4.604 -1.087 -1.931 1.00 1.09 C ATOM 829 O PRO A 53 -4.256 -0.284 -1.066 1.00 1.21 O ATOM 830 CB PRO A 53 -5.779 0.431 -3.558 1.00 1.10 C ATOM 831 CG PRO A 53 -7.058 -0.256 -4.019 1.00 1.13 C ATOM 832 CD PRO A 53 -6.660 -1.606 -4.625 1.00 1.07 C ATOM 0 HA PRO A 53 -3.708 -0.343 -3.657 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -5.941 0.954 -2.615 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.459 1.177 -4.285 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -7.741 -0.398 -3.181 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.579 0.356 -4.755 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.238 -2.425 -4.197 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -6.825 -1.628 -5.702 1.00 1.07 H new ATOM 840 N LYS A 54 -4.892 -2.360 -1.657 1.00 1.09 N ATOM 841 CA LYS A 54 -4.805 -2.865 -0.289 1.00 1.23 C ATOM 842 C LYS A 54 -3.635 -3.838 -0.136 1.00 1.25 C ATOM 843 O LYS A 54 -3.627 -4.676 0.765 1.00 1.42 O ATOM 844 CB LYS A 54 -6.100 -3.583 0.097 1.00 1.34 C ATOM 845 CG LYS A 54 -6.228 -3.621 1.621 1.00 1.87 C ATOM 846 CD LYS A 54 -6.973 -4.890 2.040 1.00 2.30 C ATOM 847 CE LYS A 54 -8.416 -4.826 1.538 1.00 2.83 C ATOM 848 NZ LYS A 54 -8.883 -6.198 1.189 1.00 3.39 N ATOM 0 H LYS A 54 -5.182 -3.049 -2.351 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.647 -2.010 0.368 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.957 -3.069 -0.338 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.100 -4.597 -0.304 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -5.240 -3.599 2.080 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -6.763 -2.739 1.974 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -6.474 -5.769 1.632 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -6.959 -4.991 3.125 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.060 -4.395 2.305 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.480 -4.176 0.666 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -9.864 -6.154 0.848 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -8.274 -6.593 0.444 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -8.836 -6.805 2.032 1.00 3.39 H new ATOM 862 N LYS A 55 -2.644 -3.724 -1.022 1.00 1.14 N ATOM 863 CA LYS A 55 -1.481 -4.606 -0.961 1.00 1.19 C ATOM 864 C LYS A 55 -0.306 -3.890 -0.301 1.00 1.18 C ATOM 865 O LYS A 55 -0.348 -2.683 -0.066 1.00 1.12 O ATOM 866 CB LYS A 55 -1.074 -5.053 -2.367 1.00 1.15 C ATOM 867 CG LYS A 55 -1.732 -6.396 -2.690 1.00 1.31 C ATOM 868 CD LYS A 55 -1.040 -7.507 -1.898 1.00 1.80 C ATOM 869 CE LYS A 55 -2.030 -8.645 -1.642 1.00 2.02 C ATOM 870 NZ LYS A 55 -2.240 -9.413 -2.902 1.00 2.31 N ATOM 0 H LYS A 55 -2.624 -3.040 -1.779 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.750 -5.481 -0.369 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.375 -4.304 -3.099 1.00 1.15 H new ATOM 0 HB3 LYS A 55 0.010 -5.143 -2.431 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.792 -6.363 -2.440 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.663 -6.599 -3.759 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -0.177 -7.879 -2.451 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -0.667 -7.115 -0.952 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -1.650 -9.304 -0.861 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -2.979 -8.243 -1.286 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -2.913 -10.187 -2.729 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -2.621 -8.781 -3.635 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -1.333 -9.808 -3.223 1.00 2.31 H new ATOM 884 N LYS A 56 0.746 -4.650 -0.002 1.00 1.29 N ATOM 885 CA LYS A 56 1.927 -4.078 0.632 1.00 1.34 C ATOM 886 C LYS A 56 2.901 -3.554 -0.417 1.00 1.24 C ATOM 887 O LYS A 56 3.634 -2.597 -0.172 1.00 1.23 O ATOM 888 CB LYS A 56 2.637 -5.113 1.515 1.00 1.51 C ATOM 889 CG LYS A 56 2.880 -6.407 0.726 1.00 2.15 C ATOM 890 CD LYS A 56 1.911 -7.494 1.199 1.00 2.42 C ATOM 891 CE LYS A 56 2.216 -8.803 0.468 1.00 3.16 C ATOM 892 NZ LYS A 56 1.426 -9.910 1.080 1.00 3.69 N ATOM 0 H LYS A 56 0.803 -5.651 -0.187 1.00 1.29 H new ATOM 0 HA LYS A 56 1.594 -3.251 1.259 1.00 1.34 H new ATOM 0 HB2 LYS A 56 3.586 -4.710 1.868 1.00 1.51 H new ATOM 0 HB3 LYS A 56 2.033 -5.325 2.397 1.00 1.51 H new ATOM 0 HG2 LYS A 56 2.744 -6.225 -0.340 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.909 -6.740 0.863 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.005 -7.636 2.276 1.00 2.42 H new ATOM 0 HD3 LYS A 56 0.883 -7.188 1.006 1.00 2.42 H new ATOM 0 HE2 LYS A 56 1.969 -8.707 -0.589 1.00 3.16 H new ATOM 0 HE3 LYS A 56 3.281 -9.026 0.528 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 1.633 -10.800 0.583 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 1.682 -10.006 2.083 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 0.411 -9.697 1.001 1.00 3.69 H new ATOM 906 N TRP A 57 2.898 -4.179 -1.592 1.00 1.22 N ATOM 907 CA TRP A 57 3.782 -3.744 -2.662 1.00 1.16 C ATOM 908 C TRP A 57 3.103 -2.658 -3.495 1.00 1.02 C ATOM 909 O TRP A 57 3.764 -1.787 -4.061 1.00 0.98 O ATOM 910 CB TRP A 57 4.191 -4.919 -3.560 1.00 1.22 C ATOM 911 CG TRP A 57 2.987 -5.547 -4.190 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.247 -6.535 -3.639 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.384 -5.255 -5.484 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.225 -6.866 -4.511 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.267 -6.104 -5.661 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.692 -4.342 -6.509 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.484 -6.053 -6.815 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.907 -4.288 -7.672 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.806 -5.141 -7.824 1.00 1.20 C ATOM 0 H TRP A 57 2.303 -4.975 -1.822 1.00 1.22 H new ATOM 0 HA TRP A 57 4.685 -3.337 -2.208 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.873 -4.570 -4.335 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.730 -5.662 -2.972 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.424 -6.991 -2.676 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.526 -7.585 -4.326 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.537 -3.679 -6.401 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.364 -6.713 -6.927 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.153 -3.585 -8.454 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.206 -5.094 -8.721 1.00 1.20 H new ATOM 930 N VAL A 58 1.772 -2.709 -3.550 1.00 0.97 N ATOM 931 CA VAL A 58 1.016 -1.712 -4.301 1.00 0.87 C ATOM 932 C VAL A 58 1.047 -0.379 -3.558 1.00 0.89 C ATOM 933 O VAL A 58 1.284 0.670 -4.151 1.00 0.88 O ATOM 934 CB VAL A 58 -0.440 -2.162 -4.488 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.212 -1.109 -5.293 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.467 -3.495 -5.241 1.00 0.93 C ATOM 0 H VAL A 58 1.203 -3.420 -3.090 1.00 0.97 H new ATOM 0 HA VAL A 58 1.474 -1.597 -5.283 1.00 0.87 H new ATOM 0 HB VAL A 58 -0.907 -2.281 -3.510 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.244 -1.434 -5.422 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.195 -0.159 -4.759 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.746 -0.985 -6.270 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.500 -3.816 -5.375 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.004 -3.372 -6.216 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.076 -4.247 -4.669 1.00 0.93 H new ATOM 946 N GLN A 59 0.810 -0.437 -2.252 1.00 0.99 N ATOM 947 CA GLN A 59 0.821 0.775 -1.437 1.00 1.08 C ATOM 948 C GLN A 59 2.212 1.388 -1.449 1.00 1.13 C ATOM 949 O GLN A 59 2.374 2.605 -1.551 1.00 1.21 O ATOM 950 CB GLN A 59 0.412 0.467 0.005 1.00 1.22 C ATOM 951 CG GLN A 59 -1.101 0.634 0.155 1.00 1.67 C ATOM 952 CD GLN A 59 -1.510 0.312 1.588 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.101 0.998 2.525 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.300 -0.701 1.816 1.00 2.31 N ATOM 0 H GLN A 59 0.611 -1.296 -1.740 1.00 0.99 H new ATOM 0 HA GLN A 59 0.103 1.479 -1.859 1.00 1.08 H new ATOM 0 HB2 GLN A 59 0.704 -0.550 0.267 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.932 1.135 0.692 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -1.391 1.654 -0.097 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.621 -0.026 -0.540 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -2.638 -1.269 1.039 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -2.579 -0.925 2.771 1.00 2.31 H new ATOM 963 N ASP A 60 3.217 0.529 -1.370 1.00 1.13 N ATOM 964 CA ASP A 60 4.594 0.997 -1.407 1.00 1.20 C ATOM 965 C ASP A 60 4.917 1.484 -2.816 1.00 1.12 C ATOM 966 O ASP A 60 5.676 2.435 -3.006 1.00 1.20 O ATOM 967 CB ASP A 60 5.560 -0.128 -1.022 1.00 1.26 C ATOM 968 CG ASP A 60 6.704 0.439 -0.187 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.441 0.878 0.920 1.00 1.75 O ATOM 970 OD2 ASP A 60 7.826 0.426 -0.667 1.00 1.87 O ATOM 0 H ASP A 60 3.108 -0.481 -1.281 1.00 1.13 H new ATOM 0 HA ASP A 60 4.709 1.811 -0.692 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.032 -0.897 -0.458 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.954 -0.605 -1.919 1.00 1.26 H new ATOM 975 N SER A 61 4.319 0.817 -3.802 1.00 1.01 N ATOM 976 CA SER A 61 4.526 1.177 -5.199 1.00 0.96 C ATOM 977 C SER A 61 3.922 2.546 -5.490 1.00 0.98 C ATOM 978 O SER A 61 4.603 3.449 -5.974 1.00 1.05 O ATOM 979 CB SER A 61 3.886 0.136 -6.119 1.00 0.90 C ATOM 980 OG SER A 61 4.849 -0.857 -6.445 1.00 0.96 O ATOM 0 H SER A 61 3.690 0.027 -3.658 1.00 1.01 H new ATOM 0 HA SER A 61 5.599 1.210 -5.385 1.00 0.96 H new ATOM 0 HB2 SER A 61 3.027 -0.321 -5.628 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.517 0.614 -7.027 1.00 0.90 H new ATOM 0 HG SER A 61 4.848 -1.553 -5.755 1.00 0.96 H new ATOM 986 N MET A 62 2.632 2.693 -5.191 1.00 0.97 N ATOM 987 CA MET A 62 1.952 3.964 -5.428 1.00 1.03 C ATOM 988 C MET A 62 2.589 5.066 -4.588 1.00 1.17 C ATOM 989 O MET A 62 2.663 6.221 -5.008 1.00 1.25 O ATOM 990 CB MET A 62 0.459 3.865 -5.096 1.00 1.03 C ATOM 991 CG MET A 62 0.275 3.405 -3.647 1.00 1.58 C ATOM 992 SD MET A 62 0.156 4.847 -2.558 1.00 1.92 S ATOM 993 CE MET A 62 -1.595 4.671 -2.137 1.00 1.85 C ATOM 0 H MET A 62 2.045 1.961 -4.791 1.00 0.97 H new ATOM 0 HA MET A 62 2.055 4.205 -6.486 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.020 4.833 -5.243 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.027 3.163 -5.774 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.625 2.797 -3.560 1.00 1.58 H new ATOM 0 HG3 MET A 62 1.114 2.778 -3.345 1.00 1.58 H new ATOM 0 HE1 MET A 62 -1.889 5.473 -1.460 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.195 4.725 -3.045 1.00 1.85 H new ATOM 0 HE3 MET A 62 -1.758 3.709 -1.652 1.00 1.85 H new ATOM 1003 N LYS A 63 3.065 4.695 -3.401 1.00 1.24 N ATOM 1004 CA LYS A 63 3.711 5.661 -2.521 1.00 1.40 C ATOM 1005 C LYS A 63 5.046 6.083 -3.119 1.00 1.44 C ATOM 1006 O LYS A 63 5.429 7.252 -3.073 1.00 1.58 O ATOM 1007 CB LYS A 63 3.948 5.057 -1.135 1.00 1.47 C ATOM 1008 CG LYS A 63 2.724 5.306 -0.252 1.00 1.72 C ATOM 1009 CD LYS A 63 3.169 5.462 1.204 1.00 1.92 C ATOM 1010 CE LYS A 63 2.120 6.266 1.975 1.00 2.24 C ATOM 1011 NZ LYS A 63 0.860 5.476 2.070 1.00 2.73 N ATOM 0 H LYS A 63 3.016 3.745 -3.032 1.00 1.24 H new ATOM 0 HA LYS A 63 3.057 6.527 -2.420 1.00 1.40 H new ATOM 0 HB2 LYS A 63 4.136 3.987 -1.221 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.834 5.501 -0.680 1.00 1.47 H new ATOM 0 HG2 LYS A 63 2.201 6.204 -0.582 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.022 4.477 -0.342 1.00 1.72 H new ATOM 0 HD2 LYS A 63 3.300 4.482 1.662 1.00 1.92 H new ATOM 0 HD3 LYS A 63 4.134 5.967 1.248 1.00 1.92 H new ATOM 0 HE2 LYS A 63 2.489 6.503 2.973 1.00 2.24 H new ATOM 0 HE3 LYS A 63 1.930 7.214 1.471 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 0.188 5.968 2.693 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 0.443 5.373 1.123 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 1.069 4.535 2.461 1.00 2.73 H new ATOM 1025 N TYR A 64 5.740 5.107 -3.695 1.00 1.34 N ATOM 1026 CA TYR A 64 7.031 5.362 -4.325 1.00 1.39 C ATOM 1027 C TYR A 64 6.844 6.312 -5.507 1.00 1.43 C ATOM 1028 O TYR A 64 7.493 7.354 -5.599 1.00 1.56 O ATOM 1029 CB TYR A 64 7.645 4.029 -4.799 1.00 1.30 C ATOM 1030 CG TYR A 64 8.889 4.262 -5.633 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.999 4.911 -5.081 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.921 3.826 -6.963 1.00 1.54 C ATOM 1033 CE1 TYR A 64 11.143 5.123 -5.860 1.00 1.50 C ATOM 1034 CE2 TYR A 64 10.062 4.038 -7.741 1.00 1.59 C ATOM 1035 CZ TYR A 64 11.175 4.686 -7.192 1.00 1.48 C ATOM 1036 OH TYR A 64 12.302 4.895 -7.959 1.00 1.57 O ATOM 0 H TYR A 64 5.432 4.136 -3.739 1.00 1.34 H new ATOM 0 HA TYR A 64 7.706 5.825 -3.605 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.894 3.413 -3.935 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.911 3.475 -5.384 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.973 5.248 -4.055 1.00 1.43 H new ATOM 0 HD2 TYR A 64 8.063 3.326 -7.388 1.00 1.54 H new ATOM 0 HE1 TYR A 64 12.001 5.623 -5.435 1.00 1.50 H new ATOM 0 HE2 TYR A 64 10.085 3.702 -8.767 1.00 1.59 H new ATOM 0 HH TYR A 64 12.159 4.530 -8.857 1.00 1.57 H new ATOM 1046 N LEU A 65 5.943 5.935 -6.405 1.00 1.34 N ATOM 1047 CA LEU A 65 5.664 6.750 -7.579 1.00 1.41 C ATOM 1048 C LEU A 65 5.108 8.103 -7.158 1.00 1.53 C ATOM 1049 O LEU A 65 5.454 9.140 -7.723 1.00 1.67 O ATOM 1050 CB LEU A 65 4.651 6.047 -8.481 1.00 1.32 C ATOM 1051 CG LEU A 65 5.333 4.870 -9.175 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.295 4.051 -9.940 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.384 5.402 -10.148 1.00 1.41 C ATOM 0 H LEU A 65 5.396 5.076 -6.344 1.00 1.34 H new ATOM 0 HA LEU A 65 6.595 6.896 -8.127 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.803 5.697 -7.893 1.00 1.32 H new ATOM 0 HB3 LEU A 65 4.259 6.744 -9.221 1.00 1.32 H new ATOM 0 HG LEU A 65 5.811 4.234 -8.430 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.785 3.212 -10.434 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.544 3.675 -9.245 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.813 4.681 -10.688 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.874 4.566 -10.647 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.903 6.037 -10.892 1.00 1.41 H new ATOM 0 HD23 LEU A 65 7.126 5.983 -9.600 1.00 1.41 H new ATOM 1065 N ASP A 66 4.245 8.073 -6.152 1.00 1.50 N ATOM 1066 CA ASP A 66 3.639 9.298 -5.639 1.00 1.63 C ATOM 1067 C ASP A 66 4.714 10.235 -5.098 1.00 1.79 C ATOM 1068 O ASP A 66 4.609 11.457 -5.212 1.00 1.95 O ATOM 1069 CB ASP A 66 2.647 8.980 -4.519 1.00 1.59 C ATOM 1070 CG ASP A 66 1.300 8.601 -5.124 1.00 1.51 C ATOM 1071 OD1 ASP A 66 1.298 7.957 -6.158 1.00 1.88 O ATOM 1072 OD2 ASP A 66 0.290 8.962 -4.542 1.00 1.79 O ATOM 0 H ASP A 66 3.949 7.221 -5.676 1.00 1.50 H new ATOM 0 HA ASP A 66 3.112 9.782 -6.461 1.00 1.63 H new ATOM 0 HB2 ASP A 66 3.025 8.162 -3.906 1.00 1.59 H new ATOM 0 HB3 ASP A 66 2.533 9.844 -3.864 1.00 1.59 H new ATOM 1077 N GLN A 67 5.750 9.647 -4.504 1.00 1.77 N ATOM 1078 CA GLN A 67 6.841 10.435 -3.944 1.00 1.93 C ATOM 1079 C GLN A 67 7.798 10.880 -5.044 1.00 1.94 C ATOM 1080 O GLN A 67 8.130 12.060 -5.162 1.00 1.94 O ATOM 1081 CB GLN A 67 7.616 9.618 -2.908 1.00 1.99 C ATOM 1082 CG GLN A 67 6.875 9.657 -1.570 1.00 2.39 C ATOM 1083 CD GLN A 67 7.273 8.447 -0.732 1.00 2.65 C ATOM 1084 OE1 GLN A 67 6.543 7.458 -0.672 1.00 3.11 O ATOM 1085 NE2 GLN A 67 8.400 8.466 -0.074 1.00 3.00 N ATOM 0 H GLN A 67 5.855 8.638 -4.399 1.00 1.77 H new ATOM 0 HA GLN A 67 6.408 11.312 -3.463 1.00 1.93 H new ATOM 0 HB2 GLN A 67 7.722 8.588 -3.247 1.00 1.99 H new ATOM 0 HB3 GLN A 67 8.622 10.020 -2.791 1.00 1.99 H new ATOM 0 HG2 GLN A 67 7.115 10.577 -1.036 1.00 2.39 H new ATOM 0 HG3 GLN A 67 5.798 9.657 -1.739 1.00 2.39 H new ATOM 0 HE21 GLN A 67 9.006 9.285 -0.123 1.00 3.00 H new ATOM 0 HE22 GLN A 67 8.675 7.662 0.489 1.00 3.00 H new