USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 478 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 Set 1.1: A 14 TYR OH : rot 136:sc= -0.139 USER MOD Set 1.2: A 36 GLN : amide:sc= 0.518 K(o=0.38,f=-2.4!) USER MOD Set 2.1: A 31 SER OG : rot 180:sc= -0.176 USER MOD Set 2.2: A 33 SER OG : rot 68:sc= 0.994 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot -110:sc= -1.96 USER MOD Single : A 16 HIS : no HE2:sc= -3.55! C(o=-3.5!,f=-5.6!) USER MOD Single : A 17 LYS NZ :NH3+ 142:sc= -0.0721 (180deg=-0.869) USER MOD Single : A 22 THR OG1 : rot 91:sc= -0.991 USER MOD Single : A 26 SER OG : rot 180:sc= -1.5 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 110:sc= 0.435 USER MOD Single : A 32 ASN : amide:sc= -0.0191 K(o=-0.019,f=-1.2) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0188 USER MOD Single : A 42 THR OG1 : rot 31:sc= 1.09 USER MOD Single : A 43 THR OG1 : rot 110:sc= -0.168 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -151:sc= 1.7 USER MOD Single : A 52 HIS : no HD1:sc= -5.75! C(o=-5.7!,f=-8.2!) USER MOD Single : A 55 LYS NZ :NH3+ 139:sc= 0 (180deg=-0.0559) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot -75:sc= 0.097 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.985 -2.942 -4.280 1.00 0.00 N ATOM 138 CA CYS A 10 8.906 -3.233 -5.264 1.00 0.00 C ATOM 139 C CYS A 10 7.945 -4.281 -4.697 1.00 0.00 C ATOM 140 O CYS A 10 8.118 -4.762 -3.595 1.00 0.00 O ATOM 141 CB CYS A 10 9.634 -3.779 -6.491 1.00 0.00 C ATOM 142 SG CYS A 10 10.822 -2.550 -7.085 1.00 0.00 S ATOM 0 HA CYS A 10 8.309 -2.352 -5.501 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.149 -4.706 -6.239 1.00 0.00 H new ATOM 0 HB3 CYS A 10 8.917 -4.016 -7.277 1.00 0.00 H new ATOM 147 N CYS A 11 6.933 -4.639 -5.439 1.00 0.00 N ATOM 148 CA CYS A 11 5.965 -5.655 -4.937 1.00 0.00 C ATOM 149 C CYS A 11 6.112 -6.963 -5.719 1.00 0.00 C ATOM 150 O CYS A 11 6.731 -7.008 -6.763 1.00 0.00 O ATOM 151 CB CYS A 11 4.586 -5.041 -5.176 1.00 0.00 C ATOM 152 SG CYS A 11 4.133 -4.008 -3.761 1.00 0.00 S ATOM 0 H CYS A 11 6.735 -4.272 -6.370 1.00 0.00 H new ATOM 0 HA CYS A 11 6.129 -5.895 -3.886 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.595 -4.444 -6.088 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.845 -5.828 -5.318 1.00 0.00 H new ATOM 157 N PHE A 12 5.546 -8.027 -5.219 1.00 0.00 N ATOM 158 CA PHE A 12 5.647 -9.333 -5.928 1.00 0.00 C ATOM 159 C PHE A 12 4.358 -10.136 -5.733 1.00 0.00 C ATOM 160 O PHE A 12 3.570 -10.294 -6.643 1.00 0.00 O ATOM 161 CB PHE A 12 6.833 -10.048 -5.279 1.00 0.00 C ATOM 162 CG PHE A 12 8.117 -9.592 -5.931 1.00 0.00 C ATOM 163 CD1 PHE A 12 8.285 -9.725 -7.314 1.00 0.00 C ATOM 164 CD2 PHE A 12 9.138 -9.035 -5.152 1.00 0.00 C ATOM 165 CE1 PHE A 12 9.476 -9.303 -7.918 1.00 0.00 C ATOM 166 CE2 PHE A 12 10.329 -8.614 -5.756 1.00 0.00 C ATOM 167 CZ PHE A 12 10.497 -8.747 -7.138 1.00 0.00 C ATOM 0 H PHE A 12 5.017 -8.048 -4.347 1.00 0.00 H new ATOM 0 HA PHE A 12 5.787 -9.213 -7.002 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.860 -9.834 -4.211 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.723 -11.127 -5.385 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.496 -10.153 -7.915 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.007 -8.930 -4.085 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.607 -9.406 -8.985 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.118 -8.187 -5.155 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.415 -8.421 -7.604 1.00 0.00 H new ATOM 177 N GLN A 13 4.137 -10.642 -4.550 1.00 0.00 N ATOM 178 CA GLN A 13 2.898 -11.430 -4.296 1.00 0.00 C ATOM 179 C GLN A 13 1.739 -10.486 -3.963 1.00 0.00 C ATOM 180 O GLN A 13 1.744 -9.815 -2.950 1.00 0.00 O ATOM 181 CB GLN A 13 3.231 -12.316 -3.096 1.00 0.00 C ATOM 182 CG GLN A 13 2.954 -13.779 -3.450 1.00 0.00 C ATOM 183 CD GLN A 13 4.273 -14.553 -3.496 1.00 0.00 C ATOM 184 OE1 GLN A 13 4.988 -14.501 -4.477 1.00 0.00 O ATOM 185 NE2 GLN A 13 4.629 -15.273 -2.468 1.00 0.00 N ATOM 0 H GLN A 13 4.761 -10.544 -3.749 1.00 0.00 H new ATOM 0 HA GLN A 13 2.594 -12.018 -5.162 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.277 -12.190 -2.816 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.633 -12.020 -2.234 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.286 -14.222 -2.712 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.450 -13.841 -4.414 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.029 -15.317 -1.644 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.507 -15.792 -2.488 1.00 0.00 H new ATOM 194 N TYR A 14 0.748 -10.425 -4.810 1.00 0.00 N ATOM 195 CA TYR A 14 -0.405 -9.520 -4.546 1.00 0.00 C ATOM 196 C TYR A 14 -1.504 -10.262 -3.780 1.00 0.00 C ATOM 197 O TYR A 14 -1.791 -11.413 -4.044 1.00 0.00 O ATOM 198 CB TYR A 14 -0.904 -9.103 -5.928 1.00 0.00 C ATOM 199 CG TYR A 14 0.164 -8.295 -6.624 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.706 -7.168 -5.996 1.00 0.00 C ATOM 201 CD2 TYR A 14 0.613 -8.673 -7.895 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.699 -6.417 -6.639 1.00 0.00 C ATOM 203 CE2 TYR A 14 1.605 -7.923 -8.538 1.00 0.00 C ATOM 204 CZ TYR A 14 2.148 -6.796 -7.910 1.00 0.00 C ATOM 205 OH TYR A 14 3.126 -6.055 -8.544 1.00 0.00 O ATOM 0 H TYR A 14 0.688 -10.964 -5.674 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.122 -8.662 -3.936 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.151 -9.985 -6.519 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.817 -8.515 -5.835 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.359 -6.877 -5.016 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.194 -9.543 -8.379 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.117 -5.547 -6.155 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.951 -8.214 -9.519 1.00 0.00 H new ATOM 0 HH TYR A 14 3.785 -6.659 -8.947 1.00 0.00 H new ATOM 215 N SER A 15 -2.123 -9.608 -2.836 1.00 0.00 N ATOM 216 CA SER A 15 -3.204 -10.268 -2.054 1.00 0.00 C ATOM 217 C SER A 15 -4.564 -9.981 -2.695 1.00 0.00 C ATOM 218 O SER A 15 -4.682 -9.166 -3.588 1.00 0.00 O ATOM 219 CB SER A 15 -3.124 -9.643 -0.662 1.00 0.00 C ATOM 220 OG SER A 15 -1.761 -9.530 -0.275 1.00 0.00 O ATOM 0 H SER A 15 -1.926 -8.643 -2.573 1.00 0.00 H new ATOM 0 HA SER A 15 -3.089 -11.351 -2.019 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.596 -8.660 -0.664 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.668 -10.256 0.056 1.00 0.00 H new ATOM 0 HG SER A 15 -1.572 -10.165 0.447 1.00 0.00 H new ATOM 226 N HIS A 16 -5.594 -10.646 -2.246 1.00 0.00 N ATOM 227 CA HIS A 16 -6.945 -10.407 -2.831 1.00 0.00 C ATOM 228 C HIS A 16 -8.029 -10.682 -1.786 1.00 0.00 C ATOM 229 O HIS A 16 -8.905 -11.498 -1.986 1.00 0.00 O ATOM 230 CB HIS A 16 -7.054 -11.393 -3.994 1.00 0.00 C ATOM 231 CG HIS A 16 -6.618 -10.717 -5.264 1.00 0.00 C ATOM 232 ND1 HIS A 16 -6.212 -11.430 -6.381 1.00 0.00 N ATOM 233 CD2 HIS A 16 -6.518 -9.392 -5.610 1.00 0.00 C ATOM 234 CE1 HIS A 16 -5.889 -10.539 -7.337 1.00 0.00 C ATOM 235 NE2 HIS A 16 -6.057 -9.281 -6.919 1.00 0.00 N ATOM 0 H HIS A 16 -5.559 -11.342 -1.502 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.077 -9.376 -3.160 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.433 -12.268 -3.803 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -8.081 -11.746 -4.091 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -6.166 -12.446 -6.464 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.760 -8.561 -4.964 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.537 -10.808 -8.322 1.00 0.00 H new ATOM 243 N LYS A 17 -7.975 -10.003 -0.674 1.00 0.00 N ATOM 244 CA LYS A 17 -8.999 -10.218 0.384 1.00 0.00 C ATOM 245 C LYS A 17 -9.175 -8.939 1.211 1.00 0.00 C ATOM 246 O LYS A 17 -8.268 -8.136 1.304 1.00 0.00 O ATOM 247 CB LYS A 17 -8.444 -11.349 1.252 1.00 0.00 C ATOM 248 CG LYS A 17 -9.213 -12.639 0.964 1.00 0.00 C ATOM 249 CD LYS A 17 -8.493 -13.820 1.619 1.00 0.00 C ATOM 250 CE LYS A 17 -9.414 -14.467 2.657 1.00 0.00 C ATOM 251 NZ LYS A 17 -10.557 -15.009 1.871 1.00 0.00 N ATOM 0 H LYS A 17 -7.263 -9.307 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.976 -10.468 -0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.383 -11.492 1.046 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.532 -11.089 2.307 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.230 -12.562 1.347 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.289 -12.797 -0.112 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.209 -14.552 0.863 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.573 -13.480 2.095 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.900 -15.258 3.203 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.752 -13.738 3.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.853 -15.922 2.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.352 -14.340 1.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.265 -15.144 0.882 1.00 0.00 H new ATOM 265 N PRO A 18 -10.341 -8.787 1.788 1.00 0.00 N ATOM 266 CA PRO A 18 -10.623 -7.585 2.612 1.00 0.00 C ATOM 267 C PRO A 18 -9.848 -7.643 3.931 1.00 0.00 C ATOM 268 O PRO A 18 -10.159 -8.421 4.813 1.00 0.00 O ATOM 269 CB PRO A 18 -12.127 -7.663 2.860 1.00 0.00 C ATOM 270 CG PRO A 18 -12.467 -9.112 2.722 1.00 0.00 C ATOM 271 CD PRO A 18 -11.492 -9.700 1.735 1.00 0.00 C ATOM 0 HA PRO A 18 -10.324 -6.656 2.127 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.383 -7.290 3.852 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.678 -7.058 2.140 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.395 -9.619 3.684 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.492 -9.236 2.373 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.209 -10.716 2.010 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.918 -9.748 0.733 1.00 0.00 H new ATOM 279 N LEU A 19 -8.846 -6.819 4.076 1.00 0.00 N ATOM 280 CA LEU A 19 -8.056 -6.816 5.339 1.00 0.00 C ATOM 281 C LEU A 19 -8.916 -6.258 6.478 1.00 0.00 C ATOM 282 O LEU A 19 -9.690 -5.344 6.271 1.00 0.00 O ATOM 283 CB LEU A 19 -6.871 -5.888 5.052 1.00 0.00 C ATOM 284 CG LEU A 19 -5.814 -6.037 6.148 1.00 0.00 C ATOM 285 CD1 LEU A 19 -5.107 -7.384 5.998 1.00 0.00 C ATOM 286 CD2 LEU A 19 -4.785 -4.911 6.021 1.00 0.00 C ATOM 0 H LEU A 19 -8.540 -6.147 3.372 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.729 -7.811 5.639 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.437 -6.128 4.081 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.212 -4.854 5.002 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.297 -5.985 7.124 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.354 -7.489 6.779 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.836 -8.189 6.086 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.626 -7.436 5.021 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.032 -5.017 6.802 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.305 -4.965 5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.285 -3.948 6.127 1.00 0.00 H new ATOM 298 N PRO A 20 -8.762 -6.822 7.650 1.00 0.00 N ATOM 299 CA PRO A 20 -9.549 -6.356 8.818 1.00 0.00 C ATOM 300 C PRO A 20 -9.153 -4.924 9.186 1.00 0.00 C ATOM 301 O PRO A 20 -8.071 -4.672 9.676 1.00 0.00 O ATOM 302 CB PRO A 20 -9.176 -7.346 9.922 1.00 0.00 C ATOM 303 CG PRO A 20 -7.842 -7.880 9.513 1.00 0.00 C ATOM 304 CD PRO A 20 -7.854 -7.922 8.008 1.00 0.00 C ATOM 0 HA PRO A 20 -10.623 -6.329 8.636 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.126 -6.856 10.894 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.914 -8.144 10.005 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.038 -7.242 9.879 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.675 -8.873 9.930 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.857 -7.773 7.593 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.215 -8.880 7.634 1.00 0.00 H new ATOM 312 N TRP A 21 -10.029 -3.984 8.942 1.00 0.00 N ATOM 313 CA TRP A 21 -9.723 -2.557 9.263 1.00 0.00 C ATOM 314 C TRP A 21 -9.134 -2.436 10.669 1.00 0.00 C ATOM 315 O TRP A 21 -8.372 -1.534 10.958 1.00 0.00 O ATOM 316 CB TRP A 21 -11.073 -1.846 9.173 1.00 0.00 C ATOM 317 CG TRP A 21 -11.517 -1.833 7.746 1.00 0.00 C ATOM 318 CD1 TRP A 21 -12.430 -2.672 7.208 1.00 0.00 C ATOM 319 CD2 TRP A 21 -11.075 -0.960 6.669 1.00 0.00 C ATOM 320 NE1 TRP A 21 -12.579 -2.368 5.866 1.00 0.00 N ATOM 321 CE2 TRP A 21 -11.764 -1.320 5.487 1.00 0.00 C ATOM 322 CE3 TRP A 21 -10.152 0.100 6.602 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -11.545 -0.652 4.281 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.929 0.774 5.391 1.00 0.00 C ATOM 325 CH2 TRP A 21 -10.624 0.399 4.233 1.00 0.00 C ATOM 0 H TRP A 21 -10.949 -4.144 8.532 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.986 -2.126 8.586 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.810 -2.356 9.793 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.989 -0.827 9.551 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.957 -3.452 7.738 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -13.213 -2.858 5.235 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.611 0.397 7.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -12.083 -0.945 3.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -9.218 1.586 5.351 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -10.448 0.921 3.304 1.00 0.00 H new ATOM 336 N THR A 22 -9.471 -3.341 11.542 1.00 0.00 N ATOM 337 CA THR A 22 -8.922 -3.281 12.923 1.00 0.00 C ATOM 338 C THR A 22 -7.391 -3.308 12.881 1.00 0.00 C ATOM 339 O THR A 22 -6.726 -2.670 13.672 1.00 0.00 O ATOM 340 CB THR A 22 -9.455 -4.535 13.614 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.492 -5.607 12.682 1.00 0.00 O ATOM 342 CG2 THR A 22 -10.863 -4.267 14.147 1.00 0.00 C ATOM 0 H THR A 22 -10.103 -4.120 11.359 1.00 0.00 H new ATOM 0 HA THR A 22 -9.214 -2.370 13.445 1.00 0.00 H new ATOM 0 HB THR A 22 -8.801 -4.799 14.445 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.645 -6.098 12.714 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.242 -5.162 14.640 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.831 -3.445 14.862 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.521 -4.002 13.319 1.00 0.00 H new ATOM 350 N TRP A 23 -6.829 -4.046 11.962 1.00 0.00 N ATOM 351 CA TRP A 23 -5.348 -4.120 11.868 1.00 0.00 C ATOM 352 C TRP A 23 -4.834 -3.300 10.685 1.00 0.00 C ATOM 353 O TRP A 23 -3.648 -3.183 10.490 1.00 0.00 O ATOM 354 CB TRP A 23 -5.031 -5.603 11.659 1.00 0.00 C ATOM 355 CG TRP A 23 -5.596 -6.418 12.783 1.00 0.00 C ATOM 356 CD1 TRP A 23 -5.862 -5.959 14.029 1.00 0.00 C ATOM 357 CD2 TRP A 23 -5.961 -7.828 12.779 1.00 0.00 C ATOM 358 NE1 TRP A 23 -6.371 -6.998 14.788 1.00 0.00 N ATOM 359 CE2 TRP A 23 -6.450 -8.171 14.063 1.00 0.00 C ATOM 360 CE3 TRP A 23 -5.917 -8.830 11.796 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -6.880 -9.464 14.359 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -6.348 -10.135 12.090 1.00 0.00 C ATOM 363 CH2 TRP A 23 -6.829 -10.451 13.370 1.00 0.00 C ATOM 0 H TRP A 23 -7.335 -4.601 11.272 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.870 -3.717 12.761 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.448 -5.941 10.710 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.952 -5.747 11.603 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.703 -4.948 14.374 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.653 -6.909 15.764 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.550 -8.596 10.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.250 -9.701 15.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.309 -10.898 11.327 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.159 -11.455 13.591 1.00 0.00 H new ATOM 374 N VAL A 24 -5.703 -2.727 9.895 1.00 0.00 N ATOM 375 CA VAL A 24 -5.210 -1.918 8.743 1.00 0.00 C ATOM 376 C VAL A 24 -4.846 -0.510 9.226 1.00 0.00 C ATOM 377 O VAL A 24 -5.548 0.078 10.025 1.00 0.00 O ATOM 378 CB VAL A 24 -6.362 -1.875 7.737 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.870 -1.219 6.446 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.830 -3.301 7.427 1.00 0.00 C ATOM 0 H VAL A 24 -6.717 -2.782 9.995 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.316 -2.345 8.289 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.191 -1.304 8.156 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.684 -1.184 5.722 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.530 -0.206 6.659 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.044 -1.799 6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.651 -3.267 6.710 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -6.003 -3.872 7.005 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -7.170 -3.780 8.345 1.00 0.00 H new ATOM 390 N ARG A 25 -3.744 0.026 8.771 1.00 0.00 N ATOM 391 CA ARG A 25 -3.337 1.387 9.235 1.00 0.00 C ATOM 392 C ARG A 25 -3.224 2.369 8.064 1.00 0.00 C ATOM 393 O ARG A 25 -3.741 3.468 8.118 1.00 0.00 O ATOM 394 CB ARG A 25 -1.968 1.183 9.887 1.00 0.00 C ATOM 395 CG ARG A 25 -1.564 2.452 10.640 1.00 0.00 C ATOM 396 CD ARG A 25 -0.055 2.665 10.505 1.00 0.00 C ATOM 397 NE ARG A 25 0.557 1.702 11.462 1.00 0.00 N ATOM 398 CZ ARG A 25 1.215 2.143 12.500 1.00 0.00 C ATOM 399 NH1 ARG A 25 0.619 2.909 13.373 1.00 0.00 N ATOM 400 NH2 ARG A 25 2.468 1.819 12.664 1.00 0.00 N ATOM 0 H ARG A 25 -3.112 -0.415 8.103 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.071 1.812 9.919 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.003 0.337 10.573 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.224 0.946 9.127 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.101 3.312 10.240 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.838 2.367 11.692 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.281 2.476 9.485 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.222 3.691 10.746 1.00 0.00 H new ATOM 0 HE ARG A 25 0.462 0.698 11.307 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.360 3.163 13.244 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.133 3.254 14.184 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.934 1.221 11.981 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.982 2.164 13.475 1.00 0.00 H new ATOM 414 N SER A 26 -2.548 1.997 7.009 1.00 0.00 N ATOM 415 CA SER A 26 -2.409 2.933 5.854 1.00 0.00 C ATOM 416 C SER A 26 -1.900 2.195 4.617 1.00 0.00 C ATOM 417 O SER A 26 -2.022 0.991 4.504 1.00 0.00 O ATOM 418 CB SER A 26 -1.385 3.975 6.304 1.00 0.00 C ATOM 419 OG SER A 26 -0.080 3.414 6.228 1.00 0.00 O ATOM 0 H SER A 26 -2.089 1.093 6.897 1.00 0.00 H new ATOM 0 HA SER A 26 -3.364 3.383 5.583 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.450 4.862 5.673 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.598 4.294 7.324 1.00 0.00 H new ATOM 0 HG SER A 26 0.580 4.080 6.514 1.00 0.00 H new ATOM 425 N TYR A 27 -1.334 2.912 3.686 1.00 0.00 N ATOM 426 CA TYR A 27 -0.825 2.251 2.451 1.00 0.00 C ATOM 427 C TYR A 27 0.386 3.006 1.883 1.00 0.00 C ATOM 428 O TYR A 27 0.945 3.877 2.519 1.00 0.00 O ATOM 429 CB TYR A 27 -2.014 2.293 1.475 1.00 0.00 C ATOM 430 CG TYR A 27 -2.161 3.676 0.880 1.00 0.00 C ATOM 431 CD1 TYR A 27 -2.619 4.735 1.672 1.00 0.00 C ATOM 432 CD2 TYR A 27 -1.831 3.897 -0.461 1.00 0.00 C ATOM 433 CE1 TYR A 27 -2.747 6.014 1.122 1.00 0.00 C ATOM 434 CE2 TYR A 27 -1.957 5.176 -1.013 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.417 6.236 -0.222 1.00 0.00 C ATOM 436 OH TYR A 27 -2.542 7.499 -0.764 1.00 0.00 O ATOM 0 H TYR A 27 -1.202 3.923 3.726 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.481 1.234 2.636 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.866 1.562 0.680 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.930 2.015 1.996 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.873 4.564 2.708 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.478 3.079 -1.071 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.100 6.831 1.733 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.700 5.346 -2.048 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.271 7.479 -1.706 1.00 0.00 H new ATOM 446 N GLU A 28 0.777 2.682 0.677 1.00 0.00 N ATOM 447 CA GLU A 28 1.935 3.376 0.038 1.00 0.00 C ATOM 448 C GLU A 28 2.177 2.802 -1.360 1.00 0.00 C ATOM 449 O GLU A 28 2.089 1.610 -1.575 1.00 0.00 O ATOM 450 CB GLU A 28 3.139 3.102 0.945 1.00 0.00 C ATOM 451 CG GLU A 28 3.271 1.598 1.187 1.00 0.00 C ATOM 452 CD GLU A 28 4.323 1.346 2.268 1.00 0.00 C ATOM 453 OE1 GLU A 28 4.420 2.158 3.173 1.00 0.00 O ATOM 454 OE2 GLU A 28 5.015 0.346 2.173 1.00 0.00 O ATOM 0 H GLU A 28 0.340 1.961 0.103 1.00 0.00 H new ATOM 0 HA GLU A 28 1.758 4.446 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.049 3.487 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.017 3.623 1.894 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.311 1.183 1.495 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.555 1.094 0.263 1.00 0.00 H new ATOM 461 N PHE A 29 2.482 3.640 -2.313 1.00 0.00 N ATOM 462 CA PHE A 29 2.729 3.138 -3.698 1.00 0.00 C ATOM 463 C PHE A 29 4.216 2.819 -3.890 1.00 0.00 C ATOM 464 O PHE A 29 5.076 3.476 -3.339 1.00 0.00 O ATOM 465 CB PHE A 29 2.302 4.282 -4.619 1.00 0.00 C ATOM 466 CG PHE A 29 1.601 3.718 -5.833 1.00 0.00 C ATOM 467 CD1 PHE A 29 2.280 2.844 -6.692 1.00 0.00 C ATOM 468 CD2 PHE A 29 0.272 4.070 -6.101 1.00 0.00 C ATOM 469 CE1 PHE A 29 1.629 2.322 -7.817 1.00 0.00 C ATOM 470 CE2 PHE A 29 -0.378 3.548 -7.225 1.00 0.00 C ATOM 471 CZ PHE A 29 0.301 2.675 -8.084 1.00 0.00 C ATOM 0 H PHE A 29 2.571 4.649 -2.194 1.00 0.00 H new ATOM 0 HA PHE A 29 2.179 2.221 -3.907 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.638 4.963 -4.086 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.173 4.861 -4.925 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.305 2.573 -6.487 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.251 4.745 -5.440 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.152 1.647 -8.479 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.403 3.818 -7.430 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.200 2.274 -8.953 1.00 0.00 H new ATOM 481 N THR A 30 4.523 1.816 -4.666 1.00 0.00 N ATOM 482 CA THR A 30 5.954 1.459 -4.893 1.00 0.00 C ATOM 483 C THR A 30 6.740 2.687 -5.359 1.00 0.00 C ATOM 484 O THR A 30 6.178 3.653 -5.834 1.00 0.00 O ATOM 485 CB THR A 30 5.927 0.393 -5.989 1.00 0.00 C ATOM 486 OG1 THR A 30 4.904 0.703 -6.924 1.00 0.00 O ATOM 487 CG2 THR A 30 5.654 -0.977 -5.366 1.00 0.00 C ATOM 0 H THR A 30 3.846 1.228 -5.153 1.00 0.00 H new ATOM 0 HA THR A 30 6.438 1.099 -3.985 1.00 0.00 H new ATOM 0 HB THR A 30 6.891 0.371 -6.498 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.309 0.982 -7.771 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.635 -1.735 -6.149 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.441 -1.214 -4.650 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.691 -0.959 -4.855 1.00 0.00 H new ATOM 495 N SER A 31 8.038 2.656 -5.224 1.00 0.00 N ATOM 496 CA SER A 31 8.861 3.822 -5.657 1.00 0.00 C ATOM 497 C SER A 31 8.678 4.072 -7.157 1.00 0.00 C ATOM 498 O SER A 31 8.037 3.308 -7.850 1.00 0.00 O ATOM 499 CB SER A 31 10.305 3.422 -5.353 1.00 0.00 C ATOM 500 OG SER A 31 11.179 4.468 -5.757 1.00 0.00 O ATOM 0 H SER A 31 8.564 1.875 -4.833 1.00 0.00 H new ATOM 0 HA SER A 31 8.576 4.741 -5.145 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.423 3.226 -4.287 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.557 2.500 -5.877 1.00 0.00 H new ATOM 0 HG SER A 31 12.105 4.214 -5.561 1.00 0.00 H new ATOM 506 N ASN A 32 9.237 5.138 -7.662 1.00 0.00 N ATOM 507 CA ASN A 32 9.095 5.436 -9.117 1.00 0.00 C ATOM 508 C ASN A 32 10.201 4.733 -9.912 1.00 0.00 C ATOM 509 O ASN A 32 10.848 5.327 -10.752 1.00 0.00 O ATOM 510 CB ASN A 32 9.231 6.958 -9.234 1.00 0.00 C ATOM 511 CG ASN A 32 10.562 7.409 -8.625 1.00 0.00 C ATOM 512 OD1 ASN A 32 10.593 7.949 -7.538 1.00 0.00 O ATOM 513 ND2 ASN A 32 11.670 7.208 -9.284 1.00 0.00 N ATOM 0 H ASN A 32 9.785 5.815 -7.131 1.00 0.00 H new ATOM 0 HA ASN A 32 8.144 5.084 -9.516 1.00 0.00 H new ATOM 0 HB2 ASN A 32 9.180 7.257 -10.281 1.00 0.00 H new ATOM 0 HB3 ASN A 32 8.402 7.447 -8.722 1.00 0.00 H new ATOM 0 HD21 ASN A 32 12.561 7.504 -8.886 1.00 0.00 H new ATOM 0 HD22 ASN A 32 11.645 6.754 -10.197 1.00 0.00 H new ATOM 520 N SER A 33 10.419 3.473 -9.657 1.00 0.00 N ATOM 521 CA SER A 33 11.481 2.734 -10.399 1.00 0.00 C ATOM 522 C SER A 33 11.396 1.239 -10.087 1.00 0.00 C ATOM 523 O SER A 33 12.383 0.603 -9.776 1.00 0.00 O ATOM 524 CB SER A 33 12.799 3.313 -9.887 1.00 0.00 C ATOM 525 OG SER A 33 13.122 2.711 -8.640 1.00 0.00 O ATOM 0 H SER A 33 9.908 2.922 -8.967 1.00 0.00 H new ATOM 0 HA SER A 33 11.382 2.841 -11.479 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.595 3.131 -10.609 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.715 4.394 -9.772 1.00 0.00 H new ATOM 0 HG SER A 33 13.332 1.764 -8.779 1.00 0.00 H new ATOM 531 N CYS A 34 10.222 0.673 -10.163 1.00 0.00 N ATOM 532 CA CYS A 34 10.073 -0.781 -9.866 1.00 0.00 C ATOM 533 C CYS A 34 9.633 -1.539 -11.121 1.00 0.00 C ATOM 534 O CYS A 34 8.955 -1.004 -11.976 1.00 0.00 O ATOM 535 CB CYS A 34 8.991 -0.856 -8.789 1.00 0.00 C ATOM 536 SG CYS A 34 9.764 -0.830 -7.154 1.00 0.00 S ATOM 0 H CYS A 34 9.360 1.154 -10.418 1.00 0.00 H new ATOM 0 HA CYS A 34 11.010 -1.231 -9.537 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.303 -0.017 -8.891 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.404 -1.766 -8.911 1.00 0.00 H new ATOM 541 N SER A 35 10.012 -2.782 -11.236 1.00 0.00 N ATOM 542 CA SER A 35 9.612 -3.576 -12.434 1.00 0.00 C ATOM 543 C SER A 35 8.109 -3.862 -12.399 1.00 0.00 C ATOM 544 O SER A 35 7.464 -3.976 -13.422 1.00 0.00 O ATOM 545 CB SER A 35 10.408 -4.877 -12.329 1.00 0.00 C ATOM 546 OG SER A 35 11.750 -4.578 -11.966 1.00 0.00 O ATOM 0 H SER A 35 10.581 -3.283 -10.553 1.00 0.00 H new ATOM 0 HA SER A 35 9.814 -3.049 -13.367 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.956 -5.535 -11.586 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.386 -5.408 -13.281 1.00 0.00 H new ATOM 0 HG SER A 35 12.263 -5.410 -11.896 1.00 0.00 H new ATOM 552 N GLN A 36 7.548 -3.977 -11.227 1.00 0.00 N ATOM 553 CA GLN A 36 6.087 -4.255 -11.124 1.00 0.00 C ATOM 554 C GLN A 36 5.405 -3.181 -10.270 1.00 0.00 C ATOM 555 O GLN A 36 5.312 -3.301 -9.065 1.00 0.00 O ATOM 556 CB GLN A 36 5.991 -5.620 -10.440 1.00 0.00 C ATOM 557 CG GLN A 36 5.758 -6.705 -11.493 1.00 0.00 C ATOM 558 CD GLN A 36 5.249 -7.975 -10.809 1.00 0.00 C ATOM 559 OE1 GLN A 36 5.061 -8.000 -9.610 1.00 0.00 O ATOM 560 NE2 GLN A 36 5.018 -9.040 -11.527 1.00 0.00 N ATOM 0 H GLN A 36 8.037 -3.891 -10.336 1.00 0.00 H new ATOM 0 HA GLN A 36 5.596 -4.250 -12.097 1.00 0.00 H new ATOM 0 HB2 GLN A 36 6.907 -5.826 -9.887 1.00 0.00 H new ATOM 0 HB3 GLN A 36 5.175 -5.619 -9.717 1.00 0.00 H new ATOM 0 HG2 GLN A 36 5.034 -6.361 -12.232 1.00 0.00 H new ATOM 0 HG3 GLN A 36 6.685 -6.913 -12.028 1.00 0.00 H new ATOM 0 HE21 GLN A 36 5.176 -9.020 -12.535 1.00 0.00 H new ATOM 0 HE22 GLN A 36 4.680 -9.892 -11.081 1.00 0.00 H new ATOM 569 N ARG A 37 4.928 -2.133 -10.884 1.00 0.00 N ATOM 570 CA ARG A 37 4.255 -1.057 -10.100 1.00 0.00 C ATOM 571 C ARG A 37 3.051 -1.628 -9.348 1.00 0.00 C ATOM 572 O ARG A 37 2.260 -2.370 -9.894 1.00 0.00 O ATOM 573 CB ARG A 37 3.807 -0.026 -11.138 1.00 0.00 C ATOM 574 CG ARG A 37 2.870 -0.688 -12.152 1.00 0.00 C ATOM 575 CD ARG A 37 1.496 -0.016 -12.092 1.00 0.00 C ATOM 576 NE ARG A 37 0.879 -0.281 -13.421 1.00 0.00 N ATOM 577 CZ ARG A 37 -0.058 -1.182 -13.537 1.00 0.00 C ATOM 578 NH1 ARG A 37 -0.088 -2.204 -12.726 1.00 0.00 N ATOM 579 NH2 ARG A 37 -0.966 -1.062 -14.467 1.00 0.00 N ATOM 0 H ARG A 37 4.974 -1.975 -11.891 1.00 0.00 H new ATOM 0 HA ARG A 37 4.914 -0.616 -9.353 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.298 0.803 -10.645 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.675 0.391 -11.649 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.285 -0.602 -13.156 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.776 -1.752 -11.936 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.890 -0.429 -11.286 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.588 1.054 -11.906 1.00 0.00 H new ATOM 0 HE ARG A 37 1.189 0.242 -14.240 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.622 -2.300 -12.000 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.821 -2.907 -12.818 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.943 -0.264 -15.102 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.699 -1.766 -14.558 1.00 0.00 H new ATOM 593 N ALA A 38 2.906 -1.289 -8.096 1.00 0.00 N ATOM 594 CA ALA A 38 1.755 -1.817 -7.312 1.00 0.00 C ATOM 595 C ALA A 38 1.613 -1.053 -5.994 1.00 0.00 C ATOM 596 O ALA A 38 2.582 -0.589 -5.426 1.00 0.00 O ATOM 597 CB ALA A 38 2.095 -3.282 -7.049 1.00 0.00 C ATOM 0 H ALA A 38 3.534 -0.670 -7.583 1.00 0.00 H new ATOM 0 HA ALA A 38 0.810 -1.706 -7.843 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.293 -3.744 -6.474 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.209 -3.805 -7.998 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.027 -3.344 -6.487 1.00 0.00 H new ATOM 603 N VAL A 39 0.412 -0.923 -5.500 1.00 0.00 N ATOM 604 CA VAL A 39 0.210 -0.192 -4.217 1.00 0.00 C ATOM 605 C VAL A 39 0.367 -1.153 -3.037 1.00 0.00 C ATOM 606 O VAL A 39 0.351 -2.356 -3.199 1.00 0.00 O ATOM 607 CB VAL A 39 -1.220 0.344 -4.285 1.00 0.00 C ATOM 608 CG1 VAL A 39 -1.544 1.102 -2.998 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.350 1.292 -5.479 1.00 0.00 C ATOM 0 H VAL A 39 -0.437 -1.291 -5.929 1.00 0.00 H new ATOM 0 HA VAL A 39 0.937 0.608 -4.077 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.915 -0.488 -4.401 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.564 1.484 -3.047 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.449 0.429 -2.146 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.850 1.935 -2.882 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.369 1.676 -5.530 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.655 2.123 -5.361 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.119 0.753 -6.398 1.00 0.00 H new ATOM 619 N ILE A 40 0.526 -0.633 -1.851 1.00 0.00 N ATOM 620 CA ILE A 40 0.692 -1.520 -0.670 1.00 0.00 C ATOM 621 C ILE A 40 -0.147 -1.009 0.508 1.00 0.00 C ATOM 622 O ILE A 40 -0.187 0.172 0.791 1.00 0.00 O ATOM 623 CB ILE A 40 2.189 -1.453 -0.347 1.00 0.00 C ATOM 624 CG1 ILE A 40 2.975 -2.209 -1.420 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.463 -2.086 1.018 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.093 -1.318 -1.963 1.00 0.00 C ATOM 0 H ILE A 40 0.548 0.367 -1.651 1.00 0.00 H new ATOM 0 HA ILE A 40 0.359 -2.540 -0.863 1.00 0.00 H new ATOM 0 HB ILE A 40 2.500 -0.409 -0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.396 -3.122 -1.000 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.309 -2.508 -2.230 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.530 -2.032 1.236 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.908 -1.548 1.787 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.147 -3.129 1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.651 -1.859 -2.727 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.661 -0.417 -2.399 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.765 -1.042 -1.151 1.00 0.00 H new ATOM 638 N PHE A 41 -0.791 -1.900 1.208 1.00 0.00 N ATOM 639 CA PHE A 41 -1.605 -1.497 2.387 1.00 0.00 C ATOM 640 C PHE A 41 -0.912 -2.020 3.644 1.00 0.00 C ATOM 641 O PHE A 41 -0.657 -3.203 3.763 1.00 0.00 O ATOM 642 CB PHE A 41 -2.960 -2.184 2.201 1.00 0.00 C ATOM 643 CG PHE A 41 -3.564 -1.770 0.881 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.732 -0.413 0.585 1.00 0.00 C ATOM 645 CD2 PHE A 41 -3.956 -2.741 -0.047 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.293 -0.026 -0.637 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.518 -2.355 -1.269 1.00 0.00 C ATOM 648 CZ PHE A 41 -4.685 -0.997 -1.564 1.00 0.00 C ATOM 0 H PHE A 41 -0.788 -2.901 1.011 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.722 -0.417 2.479 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.837 -3.267 2.232 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.630 -1.916 3.018 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.428 0.337 1.301 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.825 -3.789 0.180 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.423 1.022 -0.864 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -4.823 -3.105 -1.984 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.117 -0.699 -2.508 1.00 0.00 H new ATOM 658 N THR A 42 -0.585 -1.166 4.572 1.00 0.00 N ATOM 659 CA THR A 42 0.113 -1.659 5.790 1.00 0.00 C ATOM 660 C THR A 42 -0.864 -1.816 6.953 1.00 0.00 C ATOM 661 O THR A 42 -1.912 -1.201 6.993 1.00 0.00 O ATOM 662 CB THR A 42 1.185 -0.615 6.103 1.00 0.00 C ATOM 663 OG1 THR A 42 1.903 -1.013 7.263 1.00 0.00 O ATOM 664 CG2 THR A 42 0.530 0.740 6.352 1.00 0.00 C ATOM 0 H THR A 42 -0.767 -0.163 4.542 1.00 0.00 H new ATOM 0 HA THR A 42 0.553 -2.643 5.630 1.00 0.00 H new ATOM 0 HB THR A 42 1.868 -0.533 5.257 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.929 -1.991 7.312 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.299 1.480 6.575 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.022 1.046 5.463 1.00 0.00 H new ATOM 0 HG23 THR A 42 -0.155 0.663 7.196 1.00 0.00 H new ATOM 672 N THR A 43 -0.529 -2.658 7.892 1.00 0.00 N ATOM 673 CA THR A 43 -1.432 -2.887 9.053 1.00 0.00 C ATOM 674 C THR A 43 -0.956 -2.103 10.282 1.00 0.00 C ATOM 675 O THR A 43 -0.134 -1.213 10.183 1.00 0.00 O ATOM 676 CB THR A 43 -1.353 -4.393 9.313 1.00 0.00 C ATOM 677 OG1 THR A 43 -0.031 -4.848 9.057 1.00 0.00 O ATOM 678 CG2 THR A 43 -2.334 -5.124 8.393 1.00 0.00 C ATOM 0 H THR A 43 0.336 -3.199 7.904 1.00 0.00 H new ATOM 0 HA THR A 43 -2.450 -2.552 8.852 1.00 0.00 H new ATOM 0 HB THR A 43 -1.613 -4.597 10.352 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.401 -5.091 9.902 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.277 -6.197 8.579 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.347 -4.775 8.591 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.077 -4.922 7.353 1.00 0.00 H new ATOM 686 N LYS A 44 -1.477 -2.424 11.436 1.00 0.00 N ATOM 687 CA LYS A 44 -1.071 -1.700 12.674 1.00 0.00 C ATOM 688 C LYS A 44 0.180 -2.337 13.291 1.00 0.00 C ATOM 689 O LYS A 44 0.834 -1.749 14.129 1.00 0.00 O ATOM 690 CB LYS A 44 -2.265 -1.841 13.621 1.00 0.00 C ATOM 691 CG LYS A 44 -2.820 -0.454 13.949 1.00 0.00 C ATOM 692 CD LYS A 44 -4.343 -0.467 13.812 1.00 0.00 C ATOM 693 CE LYS A 44 -4.923 0.812 14.422 1.00 0.00 C ATOM 694 NZ LYS A 44 -5.606 0.367 15.669 1.00 0.00 N ATOM 0 H LYS A 44 -2.169 -3.160 11.574 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.823 -0.658 12.474 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.039 -2.455 13.160 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.959 -2.348 14.536 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.538 -0.168 14.962 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.390 0.289 13.277 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.623 -0.541 12.761 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.756 -1.342 14.314 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.139 1.537 14.639 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.623 1.294 13.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.030 1.189 16.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.352 -0.318 15.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.914 -0.081 16.303 1.00 0.00 H new ATOM 708 N ARG A 45 0.515 -3.534 12.890 1.00 0.00 N ATOM 709 CA ARG A 45 1.720 -4.199 13.465 1.00 0.00 C ATOM 710 C ARG A 45 2.992 -3.728 12.750 1.00 0.00 C ATOM 711 O ARG A 45 4.090 -3.928 13.227 1.00 0.00 O ATOM 712 CB ARG A 45 1.497 -5.694 13.230 1.00 0.00 C ATOM 713 CG ARG A 45 2.405 -6.499 14.162 1.00 0.00 C ATOM 714 CD ARG A 45 1.773 -7.867 14.437 1.00 0.00 C ATOM 715 NE ARG A 45 1.515 -7.881 15.903 1.00 0.00 N ATOM 716 CZ ARG A 45 0.496 -8.541 16.379 1.00 0.00 C ATOM 717 NH1 ARG A 45 0.270 -9.765 15.988 1.00 0.00 N ATOM 718 NH2 ARG A 45 -0.298 -7.977 17.248 1.00 0.00 N ATOM 0 H ARG A 45 0.009 -4.078 12.192 1.00 0.00 H new ATOM 0 HA ARG A 45 1.850 -3.963 14.521 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.453 -5.950 13.412 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.710 -5.945 12.191 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.388 -6.626 13.709 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.552 -5.960 15.098 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.850 -7.997 13.872 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.442 -8.677 14.146 1.00 0.00 H new ATOM 0 HE ARG A 45 2.135 -7.375 16.535 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.891 -10.206 15.309 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.527 -10.281 16.361 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.121 -7.020 17.555 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.095 -8.493 17.621 1.00 0.00 H new ATOM 732 N GLY A 46 2.854 -3.107 11.610 1.00 0.00 N ATOM 733 CA GLY A 46 4.060 -2.631 10.875 1.00 0.00 C ATOM 734 C GLY A 46 4.271 -3.469 9.608 1.00 0.00 C ATOM 735 O GLY A 46 5.217 -3.264 8.874 1.00 0.00 O ATOM 0 H GLY A 46 1.962 -2.909 11.157 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.942 -1.580 10.610 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.938 -2.701 11.517 1.00 0.00 H new ATOM 739 N LYS A 47 3.402 -4.409 9.338 1.00 0.00 N ATOM 740 CA LYS A 47 3.568 -5.244 8.116 1.00 0.00 C ATOM 741 C LYS A 47 2.955 -4.531 6.909 1.00 0.00 C ATOM 742 O LYS A 47 2.133 -3.647 7.053 1.00 0.00 O ATOM 743 CB LYS A 47 2.817 -6.540 8.419 1.00 0.00 C ATOM 744 CG LYS A 47 3.670 -7.422 9.331 1.00 0.00 C ATOM 745 CD LYS A 47 3.778 -8.826 8.733 1.00 0.00 C ATOM 746 CE LYS A 47 2.861 -9.780 9.503 1.00 0.00 C ATOM 747 NZ LYS A 47 3.762 -10.849 10.015 1.00 0.00 N ATOM 0 H LYS A 47 2.588 -4.632 9.910 1.00 0.00 H new ATOM 0 HA LYS A 47 4.615 -5.430 7.876 1.00 0.00 H new ATOM 0 HB2 LYS A 47 1.864 -6.317 8.899 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.592 -7.067 7.492 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.663 -6.988 9.448 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.225 -7.472 10.325 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.499 -8.807 7.680 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.809 -9.176 8.783 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.353 -9.267 10.320 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.087 -10.192 8.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.206 -11.543 10.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.226 -11.324 9.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.484 -10.428 10.634 1.00 0.00 H new ATOM 761 N LYS A 48 3.346 -4.902 5.720 1.00 0.00 N ATOM 762 CA LYS A 48 2.778 -4.233 4.514 1.00 0.00 C ATOM 763 C LYS A 48 2.325 -5.267 3.483 1.00 0.00 C ATOM 764 O LYS A 48 3.015 -6.227 3.204 1.00 0.00 O ATOM 765 CB LYS A 48 3.917 -3.384 3.957 1.00 0.00 C ATOM 766 CG LYS A 48 4.072 -2.119 4.803 1.00 0.00 C ATOM 767 CD LYS A 48 5.320 -2.239 5.677 1.00 0.00 C ATOM 768 CE LYS A 48 6.540 -1.744 4.895 1.00 0.00 C ATOM 769 NZ LYS A 48 7.663 -2.615 5.344 1.00 0.00 N ATOM 0 H LYS A 48 4.030 -5.635 5.532 1.00 0.00 H new ATOM 0 HA LYS A 48 1.901 -3.633 4.758 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.846 -3.954 3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.713 -3.118 2.920 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.150 -1.244 4.157 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.190 -1.976 5.428 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.197 -1.654 6.588 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.466 -3.275 5.981 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.381 -1.828 3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.745 -0.695 5.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.536 -2.337 4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.795 -2.509 6.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.442 -3.607 5.124 1.00 0.00 H new ATOM 783 N VAL A 49 1.169 -5.070 2.911 1.00 0.00 N ATOM 784 CA VAL A 49 0.663 -6.035 1.891 1.00 0.00 C ATOM 785 C VAL A 49 0.632 -5.374 0.509 1.00 0.00 C ATOM 786 O VAL A 49 0.097 -4.297 0.338 1.00 0.00 O ATOM 787 CB VAL A 49 -0.752 -6.389 2.348 1.00 0.00 C ATOM 788 CG1 VAL A 49 -1.393 -7.344 1.339 1.00 0.00 C ATOM 789 CG2 VAL A 49 -0.690 -7.066 3.717 1.00 0.00 C ATOM 0 H VAL A 49 0.551 -4.282 3.105 1.00 0.00 H new ATOM 0 HA VAL A 49 1.296 -6.918 1.807 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.348 -5.479 2.416 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.402 -7.596 1.666 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.438 -6.864 0.361 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.797 -8.254 1.270 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.699 -7.319 4.044 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.093 -7.975 3.647 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.234 -6.387 4.438 1.00 0.00 H new ATOM 799 N CYS A 50 1.204 -6.010 -0.477 1.00 0.00 N ATOM 800 CA CYS A 50 1.209 -5.418 -1.848 1.00 0.00 C ATOM 801 C CYS A 50 -0.130 -5.678 -2.545 1.00 0.00 C ATOM 802 O CYS A 50 -0.843 -6.604 -2.213 1.00 0.00 O ATOM 803 CB CYS A 50 2.339 -6.141 -2.586 1.00 0.00 C ATOM 804 SG CYS A 50 3.914 -5.319 -2.241 1.00 0.00 S ATOM 0 H CYS A 50 1.669 -6.914 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 50 1.354 -4.338 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.385 -7.183 -2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.145 -6.141 -3.659 1.00 0.00 H new ATOM 809 N THR A 51 -0.474 -4.871 -3.514 1.00 0.00 N ATOM 810 CA THR A 51 -1.765 -5.076 -4.236 1.00 0.00 C ATOM 811 C THR A 51 -1.706 -4.421 -5.620 1.00 0.00 C ATOM 812 O THR A 51 -0.905 -3.541 -5.867 1.00 0.00 O ATOM 813 CB THR A 51 -2.827 -4.398 -3.365 1.00 0.00 C ATOM 814 OG1 THR A 51 -2.252 -3.284 -2.696 1.00 0.00 O ATOM 815 CG2 THR A 51 -3.357 -5.397 -2.335 1.00 0.00 C ATOM 0 H THR A 51 0.082 -4.079 -3.837 1.00 0.00 H new ATOM 0 HA THR A 51 -1.985 -6.132 -4.392 1.00 0.00 H new ATOM 0 HB THR A 51 -3.649 -4.057 -3.994 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.713 -3.141 -1.843 1.00 0.00 H new ATOM 0 HG21 THR A 51 -4.113 -4.914 -1.715 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.800 -6.250 -2.850 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.536 -5.740 -1.705 1.00 0.00 H new ATOM 823 N HIS A 52 -2.547 -4.846 -6.526 1.00 0.00 N ATOM 824 CA HIS A 52 -2.535 -4.250 -7.892 1.00 0.00 C ATOM 825 C HIS A 52 -3.381 -2.968 -7.924 1.00 0.00 C ATOM 826 O HIS A 52 -4.422 -2.904 -7.301 1.00 0.00 O ATOM 827 CB HIS A 52 -3.152 -5.319 -8.794 1.00 0.00 C ATOM 828 CG HIS A 52 -2.057 -6.123 -9.439 1.00 0.00 C ATOM 829 ND1 HIS A 52 -0.987 -5.527 -10.089 1.00 0.00 N ATOM 830 CD2 HIS A 52 -1.852 -7.476 -9.542 1.00 0.00 C ATOM 831 CE1 HIS A 52 -0.195 -6.512 -10.549 1.00 0.00 C ATOM 832 NE2 HIS A 52 -0.675 -7.719 -10.244 1.00 0.00 N ATOM 0 H HIS A 52 -3.240 -5.579 -6.378 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.530 -3.974 -8.211 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.802 -5.972 -8.211 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.773 -4.851 -9.558 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.505 -8.237 -9.140 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.719 -6.346 -11.099 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -0.267 -8.625 -10.475 1.00 0.00 H new ATOM 840 N PRO A 53 -2.906 -1.984 -8.650 1.00 0.00 N ATOM 841 CA PRO A 53 -3.638 -0.698 -8.750 1.00 0.00 C ATOM 842 C PRO A 53 -4.846 -0.844 -9.678 1.00 0.00 C ATOM 843 O PRO A 53 -5.865 -0.209 -9.492 1.00 0.00 O ATOM 844 CB PRO A 53 -2.608 0.255 -9.347 1.00 0.00 C ATOM 845 CG PRO A 53 -1.648 -0.617 -10.095 1.00 0.00 C ATOM 846 CD PRO A 53 -1.665 -1.973 -9.436 1.00 0.00 C ATOM 0 HA PRO A 53 -4.028 -0.351 -7.793 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.081 0.979 -10.011 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.099 0.822 -8.568 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -1.937 -0.696 -11.143 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.645 -0.191 -10.072 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.656 -2.774 -10.175 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.791 -2.116 -8.800 1.00 0.00 H new ATOM 854 N ARG A 54 -4.739 -1.675 -10.677 1.00 0.00 N ATOM 855 CA ARG A 54 -5.881 -1.861 -11.617 1.00 0.00 C ATOM 856 C ARG A 54 -7.110 -2.375 -10.863 1.00 0.00 C ATOM 857 O ARG A 54 -8.227 -1.986 -11.142 1.00 0.00 O ATOM 858 CB ARG A 54 -5.395 -2.901 -12.628 1.00 0.00 C ATOM 859 CG ARG A 54 -4.669 -2.196 -13.775 1.00 0.00 C ATOM 860 CD ARG A 54 -4.466 -3.177 -14.932 1.00 0.00 C ATOM 861 NE ARG A 54 -5.543 -2.850 -15.907 1.00 0.00 N ATOM 862 CZ ARG A 54 -6.239 -3.807 -16.457 1.00 0.00 C ATOM 863 NH1 ARG A 54 -5.742 -4.486 -17.456 1.00 0.00 N ATOM 864 NH2 ARG A 54 -7.431 -4.088 -16.007 1.00 0.00 N ATOM 0 H ARG A 54 -3.911 -2.233 -10.884 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.175 -0.929 -12.100 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.726 -3.611 -12.142 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -6.240 -3.471 -13.014 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.248 -1.336 -14.111 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -3.706 -1.818 -13.432 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -3.479 -3.060 -15.380 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.542 -4.210 -14.592 1.00 0.00 H new ATOM 0 HE ARG A 54 -5.737 -1.877 -16.145 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.809 -4.268 -17.807 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.287 -5.234 -17.885 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -7.819 -3.560 -15.225 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -7.975 -4.836 -16.437 1.00 0.00 H new ATOM 878 N LYS A 55 -6.915 -3.245 -9.910 1.00 0.00 N ATOM 879 CA LYS A 55 -8.076 -3.780 -9.140 1.00 0.00 C ATOM 880 C LYS A 55 -8.782 -2.642 -8.396 1.00 0.00 C ATOM 881 O LYS A 55 -8.206 -1.987 -7.549 1.00 0.00 O ATOM 882 CB LYS A 55 -7.475 -4.784 -8.155 1.00 0.00 C ATOM 883 CG LYS A 55 -7.786 -6.207 -8.624 1.00 0.00 C ATOM 884 CD LYS A 55 -6.486 -6.913 -9.016 1.00 0.00 C ATOM 885 CE LYS A 55 -6.287 -6.817 -10.532 1.00 0.00 C ATOM 886 NZ LYS A 55 -7.145 -7.896 -11.099 1.00 0.00 N ATOM 0 H LYS A 55 -6.004 -3.609 -9.631 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.821 -4.247 -9.784 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.397 -4.640 -8.085 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.884 -4.621 -7.158 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.288 -6.761 -7.831 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -8.468 -6.180 -9.474 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.642 -6.457 -8.499 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.521 -7.958 -8.709 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.583 -5.838 -10.908 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.241 -6.960 -10.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -7.625 -7.545 -11.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.554 -8.716 -11.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.855 -8.181 -10.395 1.00 0.00 H new ATOM 900 N LYS A 56 -10.024 -2.398 -8.715 1.00 0.00 N ATOM 901 CA LYS A 56 -10.772 -1.298 -8.038 1.00 0.00 C ATOM 902 C LYS A 56 -10.677 -1.427 -6.515 1.00 0.00 C ATOM 903 O LYS A 56 -10.425 -0.467 -5.816 1.00 0.00 O ATOM 904 CB LYS A 56 -12.220 -1.470 -8.499 1.00 0.00 C ATOM 905 CG LYS A 56 -12.597 -0.327 -9.441 1.00 0.00 C ATOM 906 CD LYS A 56 -14.118 -0.261 -9.583 1.00 0.00 C ATOM 907 CE LYS A 56 -14.565 1.201 -9.634 1.00 0.00 C ATOM 908 NZ LYS A 56 -16.051 1.145 -9.720 1.00 0.00 N ATOM 0 H LYS A 56 -10.555 -2.914 -9.417 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.369 -0.317 -8.290 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.340 -2.427 -9.006 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.888 -1.480 -7.638 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -12.216 0.618 -9.053 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -12.137 -0.480 -10.417 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -14.432 -0.780 -10.489 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -14.594 -0.768 -8.744 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -14.241 1.744 -8.746 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -14.139 1.715 -10.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -16.433 2.111 -9.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -16.330 0.628 -10.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -16.429 0.657 -8.883 1.00 0.00 H new ATOM 922 N TRP A 57 -10.887 -2.605 -5.992 1.00 0.00 N ATOM 923 CA TRP A 57 -10.819 -2.789 -4.510 1.00 0.00 C ATOM 924 C TRP A 57 -9.520 -2.174 -3.955 1.00 0.00 C ATOM 925 O TRP A 57 -9.524 -1.518 -2.931 1.00 0.00 O ATOM 926 CB TRP A 57 -10.914 -4.325 -4.308 1.00 0.00 C ATOM 927 CG TRP A 57 -9.732 -4.881 -3.563 1.00 0.00 C ATOM 928 CD1 TRP A 57 -8.608 -5.364 -4.139 1.00 0.00 C ATOM 929 CD2 TRP A 57 -9.544 -5.019 -2.124 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.742 -5.787 -3.147 1.00 0.00 N ATOM 931 CE2 TRP A 57 -8.274 -5.595 -1.888 1.00 0.00 C ATOM 932 CE3 TRP A 57 -10.345 -4.702 -1.012 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -7.814 -5.848 -0.596 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -9.885 -4.955 0.291 1.00 0.00 C ATOM 935 CH2 TRP A 57 -8.622 -5.527 0.498 1.00 0.00 C ATOM 0 H TRP A 57 -11.103 -3.448 -6.524 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.617 -2.283 -3.967 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.827 -4.561 -3.762 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -10.989 -4.812 -5.280 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -8.417 -5.412 -5.201 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -6.823 -6.191 -3.324 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -11.320 -4.261 -1.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -6.840 -6.289 -0.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -10.508 -4.707 1.138 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -8.274 -5.719 1.502 1.00 0.00 H new ATOM 946 N VAL A 58 -8.417 -2.378 -4.620 1.00 0.00 N ATOM 947 CA VAL A 58 -7.137 -1.800 -4.119 1.00 0.00 C ATOM 948 C VAL A 58 -7.212 -0.273 -4.131 1.00 0.00 C ATOM 949 O VAL A 58 -6.936 0.378 -3.144 1.00 0.00 O ATOM 950 CB VAL A 58 -6.067 -2.284 -5.092 1.00 0.00 C ATOM 951 CG1 VAL A 58 -4.702 -1.744 -4.656 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.034 -3.814 -5.099 1.00 0.00 C ATOM 0 H VAL A 58 -8.345 -2.916 -5.483 1.00 0.00 H new ATOM 0 HA VAL A 58 -6.922 -2.106 -3.095 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.298 -1.924 -6.095 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -3.936 -2.089 -5.350 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.726 -0.654 -4.654 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.472 -2.104 -3.653 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.269 -4.158 -5.795 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.804 -4.178 -4.098 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.006 -4.197 -5.410 1.00 0.00 H new ATOM 962 N GLN A 59 -7.591 0.305 -5.239 1.00 0.00 N ATOM 963 CA GLN A 59 -7.687 1.787 -5.308 1.00 0.00 C ATOM 964 C GLN A 59 -8.654 2.275 -4.237 1.00 0.00 C ATOM 965 O GLN A 59 -8.492 3.339 -3.670 1.00 0.00 O ATOM 966 CB GLN A 59 -8.230 2.089 -6.705 1.00 0.00 C ATOM 967 CG GLN A 59 -7.149 1.802 -7.748 1.00 0.00 C ATOM 968 CD GLN A 59 -6.687 3.116 -8.381 1.00 0.00 C ATOM 969 OE1 GLN A 59 -5.856 3.810 -7.831 1.00 0.00 O ATOM 970 NE2 GLN A 59 -7.193 3.486 -9.525 1.00 0.00 N ATOM 0 H GLN A 59 -7.838 -0.187 -6.098 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.731 2.282 -5.138 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -9.112 1.480 -6.903 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -8.542 3.131 -6.767 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -6.305 1.294 -7.282 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.538 1.133 -8.516 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -7.891 2.903 -9.987 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.891 4.359 -9.958 1.00 0.00 H new ATOM 979 N LYS A 60 -9.660 1.496 -3.949 1.00 0.00 N ATOM 980 CA LYS A 60 -10.632 1.908 -2.911 1.00 0.00 C ATOM 981 C LYS A 60 -9.946 1.928 -1.545 1.00 0.00 C ATOM 982 O LYS A 60 -10.287 2.707 -0.678 1.00 0.00 O ATOM 983 CB LYS A 60 -11.741 0.858 -2.949 1.00 0.00 C ATOM 984 CG LYS A 60 -13.101 1.556 -2.893 1.00 0.00 C ATOM 985 CD LYS A 60 -14.153 0.586 -2.353 1.00 0.00 C ATOM 986 CE LYS A 60 -15.406 0.655 -3.227 1.00 0.00 C ATOM 987 NZ LYS A 60 -16.157 -0.596 -2.921 1.00 0.00 N ATOM 0 H LYS A 60 -9.847 0.595 -4.389 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.030 2.907 -3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -11.662 0.262 -3.858 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.637 0.172 -2.109 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.043 2.438 -2.255 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.386 1.901 -3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.757 -0.430 -2.346 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -14.401 0.839 -1.322 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -16.000 1.539 -2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.147 0.712 -4.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -17.032 -0.622 -3.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -15.569 -1.421 -3.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -16.395 -0.619 -1.909 1.00 0.00 H new ATOM 1001 N TYR A 61 -8.969 1.081 -1.349 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.257 1.067 -0.040 1.00 0.00 C ATOM 1003 C TYR A 61 -7.285 2.245 0.032 1.00 0.00 C ATOM 1004 O TYR A 61 -6.972 2.739 1.096 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.509 -0.265 0.004 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.223 -1.211 0.945 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -9.600 -1.424 0.809 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -7.510 -1.874 1.953 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.264 -2.298 1.677 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -8.174 -2.748 2.821 1.00 0.00 C ATOM 1011 CZ TYR A 61 -9.551 -2.960 2.684 1.00 0.00 C ATOM 1012 OH TYR A 61 -10.205 -3.823 3.541 1.00 0.00 O ATOM 0 H TYR A 61 -8.636 0.403 -2.035 1.00 0.00 H new ATOM 0 HA TYR A 61 -8.939 1.164 0.805 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.457 -0.699 -0.995 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.483 -0.108 0.338 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.151 -0.913 0.033 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.448 -1.710 2.060 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.326 -2.462 1.570 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -7.624 -3.259 3.597 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.722 -3.306 4.194 1.00 0.00 H new ATOM 1022 N ILE A 62 -6.815 2.714 -1.095 1.00 0.00 N ATOM 1023 CA ILE A 62 -5.881 3.875 -1.077 1.00 0.00 C ATOM 1024 C ILE A 62 -6.633 5.111 -0.585 1.00 0.00 C ATOM 1025 O ILE A 62 -6.223 5.770 0.350 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.427 4.067 -2.525 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -4.774 2.781 -3.032 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.411 5.209 -2.592 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.321 2.974 -4.480 1.00 0.00 C ATOM 0 H ILE A 62 -7.036 2.345 -2.020 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.029 3.714 -0.417 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.290 4.306 -3.146 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -3.921 2.522 -2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.480 1.953 -2.968 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.086 5.347 -3.623 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.872 6.128 -2.231 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.549 4.966 -1.970 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -3.856 2.057 -4.841 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.184 3.212 -5.102 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -3.601 3.791 -4.530 1.00 0.00 H new ATOM 1041 N SER A 63 -7.743 5.418 -1.199 1.00 0.00 N ATOM 1042 CA SER A 63 -8.533 6.599 -0.752 1.00 0.00 C ATOM 1043 C SER A 63 -9.000 6.376 0.687 1.00 0.00 C ATOM 1044 O SER A 63 -9.033 7.287 1.491 1.00 0.00 O ATOM 1045 CB SER A 63 -9.728 6.665 -1.702 1.00 0.00 C ATOM 1046 OG SER A 63 -10.549 7.770 -1.349 1.00 0.00 O ATOM 0 H SER A 63 -8.135 4.904 -1.988 1.00 0.00 H new ATOM 0 HA SER A 63 -7.957 7.524 -0.772 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.384 6.767 -2.731 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.301 5.740 -1.648 1.00 0.00 H new ATOM 0 HG SER A 63 -11.316 7.816 -1.958 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.351 5.161 1.017 1.00 0.00 N ATOM 1053 CA LEU A 64 -9.805 4.864 2.405 1.00 0.00 C ATOM 1054 C LEU A 64 -8.626 4.991 3.371 1.00 0.00 C ATOM 1055 O LEU A 64 -8.737 5.577 4.428 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.304 3.418 2.359 1.00 0.00 C ATOM 1057 CG LEU A 64 -11.671 3.367 1.678 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -11.979 1.928 1.263 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -12.745 3.856 2.653 1.00 0.00 C ATOM 0 H LEU A 64 -9.342 4.361 0.384 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.581 5.550 2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -9.593 2.795 1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -10.375 3.015 3.369 1.00 0.00 H new ATOM 0 HG LEU A 64 -11.662 4.007 0.796 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -12.954 1.890 0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -11.214 1.578 0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -11.989 1.289 2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -13.720 3.820 2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -12.754 3.216 3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.526 4.881 2.951 1.00 0.00 H new ATOM 1071 N LEU A 65 -7.496 4.445 3.011 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.308 4.533 3.906 1.00 0.00 C ATOM 1073 C LEU A 65 -5.639 5.904 3.773 1.00 0.00 C ATOM 1074 O LEU A 65 -4.473 6.009 3.451 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.361 3.423 3.431 1.00 0.00 C ATOM 1076 CG LEU A 65 -5.936 2.048 3.791 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -4.907 0.962 3.463 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -6.256 1.995 5.287 1.00 0.00 C ATOM 0 H LEU A 65 -7.345 3.942 2.136 1.00 0.00 H new ATOM 0 HA LEU A 65 -6.578 4.414 4.955 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.217 3.494 2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.381 3.548 3.893 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.847 1.881 3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.316 -0.016 3.719 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.674 0.991 2.398 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.998 1.137 4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.664 1.016 5.537 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.345 2.166 5.860 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.987 2.766 5.530 1.00 0.00 H new