USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 356 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 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 35 TYR OH : rot -18:sc= -0.012 USER MOD Single : A 15 ASN : amide:sc= -0.23 K(o=-0.23,f=-1.1) USER MOD Single : A 16 GLN : amide:sc= -0.748 K(o=-0.75,f=-2.6!) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -163:sc=-0.00538 (180deg=-0.109) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -46:sc= 0.776 USER MOD Single : A 36 MET CE :methyl 168:sc=-0.00111 (180deg=-0.0176) USER MOD Single : A 43 THR OG1 : rot 166:sc= -0.213 USER MOD Single : A 44 THR OG1 : rot -179:sc= 0.0404 USER MOD Single : A 46 ASN : amide:sc= -1.31! X(o=-1.3!,f=-1.4) USER MOD Single : A 52 THR OG1 : rot -8:sc= 1.26 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 152:sc= -0.125 (180deg=-1.08) USER MOD Single : A 59 HIS : no HE2:sc= 0.329 K(o=0.33,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 23.879 -14.298 -8.227 1.00 1.00 N ATOM 165 CA GLY A 12 23.696 -15.608 -7.614 1.00 1.00 C ATOM 166 C GLY A 12 25.016 -16.369 -7.554 1.00 1.00 C ATOM 167 O GLY A 12 25.037 -17.597 -7.632 1.00 1.00 O ATOM 0 HA2 GLY A 12 23.293 -15.490 -6.608 1.00 1.00 H new ATOM 0 HA3 GLY A 12 22.966 -16.182 -8.184 1.00 1.00 H new ATOM 171 N ALA A 13 26.113 -15.629 -7.417 1.00 1.00 N ATOM 172 CA ALA A 13 27.437 -16.240 -7.349 1.00 1.00 C ATOM 173 C ALA A 13 28.211 -15.716 -6.143 1.00 1.00 C ATOM 174 O ALA A 13 29.072 -16.408 -5.598 1.00 1.00 O ATOM 175 CB ALA A 13 28.218 -15.937 -8.629 1.00 1.00 C ATOM 0 H ALA A 13 26.112 -14.611 -7.351 1.00 1.00 H new ATOM 0 HA ALA A 13 27.313 -17.318 -7.245 1.00 1.00 H new ATOM 0 HB1 ALA A 13 29.205 -16.396 -8.570 1.00 1.00 H new ATOM 0 HB2 ALA A 13 27.680 -16.340 -9.487 1.00 1.00 H new ATOM 0 HB3 ALA A 13 28.326 -14.858 -8.743 1.00 1.00 H new ATOM 181 N ASP A 14 27.902 -14.491 -5.731 1.00 1.00 N ATOM 182 CA ASP A 14 28.576 -13.888 -4.588 1.00 1.00 C ATOM 183 C ASP A 14 27.919 -14.329 -3.285 1.00 1.00 C ATOM 184 O ASP A 14 28.595 -14.555 -2.281 1.00 1.00 O ATOM 185 CB ASP A 14 28.522 -12.363 -4.695 1.00 1.00 C ATOM 186 CG ASP A 14 27.076 -11.905 -4.850 1.00 1.00 C ATOM 187 OD1 ASP A 14 26.363 -11.913 -3.859 1.00 1.00 O ATOM 188 OD2 ASP A 14 26.699 -11.558 -5.957 1.00 1.00 O ATOM 0 H ASP A 14 27.194 -13.900 -6.168 1.00 1.00 H new ATOM 0 HA ASP A 14 29.615 -14.217 -4.589 1.00 1.00 H new ATOM 0 HB2 ASP A 14 28.962 -11.911 -3.806 1.00 1.00 H new ATOM 0 HB3 ASP A 14 29.112 -12.028 -5.548 1.00 1.00 H new ATOM 193 N ASN A 15 26.596 -14.449 -3.310 1.00 1.00 N ATOM 194 CA ASN A 15 25.852 -14.863 -2.126 1.00 1.00 C ATOM 195 C ASN A 15 26.434 -16.149 -1.548 1.00 1.00 C ATOM 196 O ASN A 15 26.446 -16.343 -0.332 1.00 1.00 O ATOM 197 CB ASN A 15 24.381 -15.082 -2.488 1.00 1.00 C ATOM 198 CG ASN A 15 23.769 -16.140 -1.576 1.00 1.00 C ATOM 199 OD1 ASN A 15 23.822 -16.013 -0.353 1.00 1.00 O ATOM 200 ND2 ASN A 15 23.180 -17.179 -2.103 1.00 1.00 N ATOM 0 H ASN A 15 26.020 -14.267 -4.132 1.00 1.00 H new ATOM 0 HA ASN A 15 25.930 -14.076 -1.376 1.00 1.00 H new ATOM 0 HB2 ASN A 15 23.831 -14.146 -2.392 1.00 1.00 H new ATOM 0 HB3 ASN A 15 24.297 -15.395 -3.529 1.00 1.00 H new ATOM 0 HD21 ASN A 15 22.762 -17.888 -1.501 1.00 1.00 H new ATOM 0 HD22 ASN A 15 23.138 -17.281 -3.117 1.00 1.00 H new ATOM 207 N GLN A 16 26.915 -17.022 -2.424 1.00 1.00 N ATOM 208 CA GLN A 16 27.496 -18.285 -1.986 1.00 1.00 C ATOM 209 C GLN A 16 29.014 -18.172 -1.895 1.00 1.00 C ATOM 210 O GLN A 16 29.705 -19.161 -1.650 1.00 1.00 O ATOM 211 CB GLN A 16 27.124 -19.400 -2.966 1.00 1.00 C ATOM 212 CG GLN A 16 27.721 -19.092 -4.341 1.00 1.00 C ATOM 213 CD GLN A 16 27.117 -20.018 -5.390 1.00 1.00 C ATOM 214 OE1 GLN A 16 27.130 -19.702 -6.580 1.00 1.00 O ATOM 215 NE2 GLN A 16 26.584 -21.150 -5.019 1.00 1.00 N ATOM 0 H GLN A 16 26.915 -16.881 -3.434 1.00 1.00 H new ATOM 0 HA GLN A 16 27.100 -18.523 -0.999 1.00 1.00 H new ATOM 0 HB2 GLN A 16 27.497 -20.358 -2.602 1.00 1.00 H new ATOM 0 HB3 GLN A 16 26.040 -19.487 -3.040 1.00 1.00 H new ATOM 0 HG2 GLN A 16 27.527 -18.053 -4.606 1.00 1.00 H new ATOM 0 HG3 GLN A 16 28.803 -19.217 -4.313 1.00 1.00 H new ATOM 0 HE21 GLN A 16 26.574 -21.410 -4.033 1.00 1.00 H new ATOM 0 HE22 GLN A 16 26.177 -21.775 -5.715 1.00 1.00 H new ATOM 224 N SER A 17 29.525 -16.961 -2.095 1.00 1.00 N ATOM 225 CA SER A 17 30.963 -16.730 -2.034 1.00 1.00 C ATOM 226 C SER A 17 31.346 -16.063 -0.718 1.00 1.00 C ATOM 227 O SER A 17 32.300 -16.477 -0.061 1.00 1.00 O ATOM 228 CB SER A 17 31.400 -15.844 -3.200 1.00 1.00 C ATOM 229 OG SER A 17 32.793 -16.019 -3.426 1.00 1.00 O ATOM 0 H SER A 17 28.969 -16.131 -2.299 1.00 1.00 H new ATOM 0 HA SER A 17 31.467 -17.694 -2.100 1.00 1.00 H new ATOM 0 HB2 SER A 17 30.839 -16.102 -4.098 1.00 1.00 H new ATOM 0 HB3 SER A 17 31.184 -14.799 -2.979 1.00 1.00 H new ATOM 0 HG SER A 17 33.077 -15.453 -4.174 1.00 1.00 H new ATOM 235 N GLU A 18 30.599 -15.028 -0.341 1.00 1.00 N ATOM 236 CA GLU A 18 30.873 -14.308 0.901 1.00 1.00 C ATOM 237 C GLU A 18 31.267 -15.275 2.011 1.00 1.00 C ATOM 238 O GLU A 18 32.345 -15.162 2.594 1.00 1.00 O ATOM 239 CB GLU A 18 29.635 -13.518 1.329 1.00 1.00 C ATOM 240 CG GLU A 18 29.462 -12.310 0.409 1.00 1.00 C ATOM 241 CD GLU A 18 28.271 -11.472 0.862 1.00 1.00 C ATOM 242 OE1 GLU A 18 27.272 -12.057 1.248 1.00 1.00 O ATOM 243 OE2 GLU A 18 28.375 -10.258 0.813 1.00 1.00 O ATOM 0 H GLU A 18 29.805 -14.671 -0.873 1.00 1.00 H new ATOM 0 HA GLU A 18 31.702 -13.623 0.723 1.00 1.00 H new ATOM 0 HB2 GLU A 18 28.751 -14.154 1.284 1.00 1.00 H new ATOM 0 HB3 GLU A 18 29.739 -13.190 2.363 1.00 1.00 H new ATOM 0 HG2 GLU A 18 30.368 -11.704 0.418 1.00 1.00 H new ATOM 0 HG3 GLU A 18 29.312 -12.644 -0.618 1.00 1.00 H new ATOM 250 N CYS A 19 30.386 -16.226 2.299 1.00 1.00 N ATOM 251 CA CYS A 19 30.649 -17.208 3.342 1.00 1.00 C ATOM 252 C CYS A 19 31.971 -17.927 3.083 1.00 1.00 C ATOM 253 O CYS A 19 32.636 -18.374 4.018 1.00 1.00 O ATOM 254 CB CYS A 19 29.515 -18.233 3.391 1.00 1.00 C ATOM 255 SG CYS A 19 28.003 -17.429 3.978 1.00 1.00 S ATOM 0 H CYS A 19 29.488 -16.337 1.827 1.00 1.00 H new ATOM 0 HA CYS A 19 30.712 -16.686 4.297 1.00 1.00 H new ATOM 0 HB2 CYS A 19 29.352 -18.660 2.401 1.00 1.00 H new ATOM 0 HB3 CYS A 19 29.783 -19.057 4.053 1.00 1.00 H new ATOM 0 HG CYS A 19 27.037 -18.298 4.018 1.00 1.00 H new ATOM 261 N GLU A 20 32.339 -18.037 1.809 1.00 1.00 N ATOM 262 CA GLU A 20 33.581 -18.709 1.433 1.00 1.00 C ATOM 263 C GLU A 20 34.607 -17.707 0.910 1.00 1.00 C ATOM 264 O GLU A 20 35.594 -18.091 0.284 1.00 1.00 O ATOM 265 CB GLU A 20 33.298 -19.756 0.354 1.00 1.00 C ATOM 266 CG GLU A 20 31.971 -20.457 0.655 1.00 1.00 C ATOM 267 CD GLU A 20 32.002 -21.047 2.060 1.00 1.00 C ATOM 268 OE1 GLU A 20 33.062 -21.488 2.473 1.00 1.00 O ATOM 269 OE2 GLU A 20 30.965 -21.050 2.703 1.00 1.00 O ATOM 0 H GLU A 20 31.799 -17.672 1.024 1.00 1.00 H new ATOM 0 HA GLU A 20 33.988 -19.194 2.320 1.00 1.00 H new ATOM 0 HB2 GLU A 20 33.256 -19.281 -0.626 1.00 1.00 H new ATOM 0 HB3 GLU A 20 34.107 -20.486 0.320 1.00 1.00 H new ATOM 0 HG2 GLU A 20 31.147 -19.748 0.567 1.00 1.00 H new ATOM 0 HG3 GLU A 20 31.792 -21.246 -0.076 1.00 1.00 H new ATOM 276 N TYR A 21 34.369 -16.425 1.168 1.00 1.00 N ATOM 277 CA TYR A 21 35.284 -15.384 0.714 1.00 1.00 C ATOM 278 C TYR A 21 36.507 -15.318 1.620 1.00 1.00 C ATOM 279 O TYR A 21 37.644 -15.382 1.154 1.00 1.00 O ATOM 280 CB TYR A 21 34.576 -14.029 0.709 1.00 1.00 C ATOM 281 CG TYR A 21 35.586 -12.931 0.479 1.00 1.00 C ATOM 282 CD1 TYR A 21 36.273 -12.373 1.564 1.00 1.00 C ATOM 283 CD2 TYR A 21 35.835 -12.469 -0.819 1.00 1.00 C ATOM 284 CE1 TYR A 21 37.209 -11.354 1.350 1.00 1.00 C ATOM 285 CE2 TYR A 21 36.770 -11.450 -1.032 1.00 1.00 C ATOM 286 CZ TYR A 21 37.457 -10.892 0.052 1.00 1.00 C ATOM 287 OH TYR A 21 38.380 -9.887 -0.158 1.00 1.00 O ATOM 0 H TYR A 21 33.558 -16.084 1.684 1.00 1.00 H new ATOM 0 HA TYR A 21 35.607 -15.626 -0.299 1.00 1.00 H new ATOM 0 HB2 TYR A 21 33.816 -14.007 -0.072 1.00 1.00 H new ATOM 0 HB3 TYR A 21 34.063 -13.872 1.658 1.00 1.00 H new ATOM 0 HD1 TYR A 21 36.081 -12.729 2.566 1.00 1.00 H new ATOM 0 HD2 TYR A 21 35.305 -12.899 -1.656 1.00 1.00 H new ATOM 0 HE1 TYR A 21 37.740 -10.924 2.187 1.00 1.00 H new ATOM 0 HE2 TYR A 21 36.962 -11.094 -2.033 1.00 1.00 H new ATOM 0 HH TYR A 21 38.432 -9.686 -1.116 1.00 1.00 H new ATOM 297 N THR A 22 36.265 -15.193 2.919 1.00 1.00 N ATOM 298 CA THR A 22 37.354 -15.122 3.883 1.00 1.00 C ATOM 299 C THR A 22 38.249 -16.350 3.765 1.00 1.00 C ATOM 300 O THR A 22 39.361 -16.375 4.293 1.00 1.00 O ATOM 301 CB THR A 22 36.789 -15.033 5.301 1.00 1.00 C ATOM 302 OG1 THR A 22 35.798 -16.037 5.476 1.00 1.00 O ATOM 303 CG2 THR A 22 36.165 -13.654 5.519 1.00 1.00 C ATOM 0 H THR A 22 35.331 -15.139 3.326 1.00 1.00 H new ATOM 0 HA THR A 22 37.947 -14.232 3.673 1.00 1.00 H new ATOM 0 HB THR A 22 37.592 -15.183 6.023 1.00 1.00 H new ATOM 0 HG1 THR A 22 35.435 -15.984 6.385 1.00 1.00 H new ATOM 0 HG21 THR A 22 35.763 -13.592 6.530 1.00 1.00 H new ATOM 0 HG22 THR A 22 36.925 -12.885 5.383 1.00 1.00 H new ATOM 0 HG23 THR A 22 35.361 -13.500 4.799 1.00 1.00 H new ATOM 311 N ASP A 23 37.751 -17.368 3.071 1.00 1.00 N ATOM 312 CA ASP A 23 38.509 -18.600 2.887 1.00 1.00 C ATOM 313 C ASP A 23 39.096 -18.671 1.480 1.00 1.00 C ATOM 314 O ASP A 23 40.293 -18.897 1.313 1.00 1.00 O ATOM 315 CB ASP A 23 37.603 -19.810 3.124 1.00 1.00 C ATOM 316 CG ASP A 23 37.993 -20.506 4.423 1.00 1.00 C ATOM 317 OD1 ASP A 23 39.018 -21.169 4.432 1.00 1.00 O ATOM 318 OD2 ASP A 23 37.263 -20.366 5.390 1.00 1.00 O ATOM 0 H ASP A 23 36.832 -17.365 2.629 1.00 1.00 H new ATOM 0 HA ASP A 23 39.327 -18.609 3.608 1.00 1.00 H new ATOM 0 HB2 ASP A 23 36.562 -19.491 3.171 1.00 1.00 H new ATOM 0 HB3 ASP A 23 37.686 -20.506 2.289 1.00 1.00 H new ATOM 323 N TRP A 24 38.247 -18.482 0.475 1.00 1.00 N ATOM 324 CA TRP A 24 38.693 -18.532 -0.917 1.00 1.00 C ATOM 325 C TRP A 24 40.058 -17.874 -1.079 1.00 1.00 C ATOM 326 O TRP A 24 40.915 -18.373 -1.808 1.00 1.00 O ATOM 327 CB TRP A 24 37.685 -17.819 -1.819 1.00 1.00 C ATOM 328 CG TRP A 24 38.421 -17.080 -2.890 1.00 1.00 C ATOM 329 CD1 TRP A 24 38.827 -17.615 -4.065 1.00 1.00 C ATOM 330 CD2 TRP A 24 38.850 -15.687 -2.905 1.00 1.00 C ATOM 331 NE1 TRP A 24 39.478 -16.639 -4.800 1.00 1.00 N ATOM 332 CE2 TRP A 24 39.517 -15.434 -4.128 1.00 1.00 C ATOM 333 CE3 TRP A 24 38.726 -14.630 -1.986 1.00 1.00 C ATOM 334 CZ2 TRP A 24 40.043 -14.177 -4.427 1.00 1.00 C ATOM 335 CZ3 TRP A 24 39.253 -13.363 -2.284 1.00 1.00 C ATOM 336 CH2 TRP A 24 39.911 -13.137 -3.502 1.00 1.00 C ATOM 0 H TRP A 24 37.252 -18.294 0.595 1.00 1.00 H new ATOM 0 HA TRP A 24 38.770 -19.581 -1.204 1.00 1.00 H new ATOM 0 HB2 TRP A 24 37.001 -18.542 -2.264 1.00 1.00 H new ATOM 0 HB3 TRP A 24 37.080 -17.127 -1.233 1.00 1.00 H new ATOM 0 HD1 TRP A 24 38.669 -18.636 -4.378 1.00 1.00 H new ATOM 0 HE1 TRP A 24 39.880 -16.792 -5.725 1.00 1.00 H new ATOM 0 HE3 TRP A 24 38.222 -14.794 -1.045 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 40.549 -14.008 -5.366 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 39.151 -12.558 -1.571 1.00 1.00 H new ATOM 0 HH2 TRP A 24 40.315 -12.161 -3.725 1.00 1.00 H new ATOM 347 N LYS A 25 40.254 -16.748 -0.405 1.00 1.00 N ATOM 348 CA LYS A 25 41.518 -16.031 -0.493 1.00 1.00 C ATOM 349 C LYS A 25 42.691 -17.000 -0.403 1.00 1.00 C ATOM 350 O LYS A 25 43.701 -16.833 -1.088 1.00 1.00 O ATOM 351 CB LYS A 25 41.617 -15.000 0.633 1.00 1.00 C ATOM 352 CG LYS A 25 42.626 -13.919 0.244 1.00 1.00 C ATOM 353 CD LYS A 25 42.726 -12.883 1.367 1.00 1.00 C ATOM 354 CE LYS A 25 44.099 -12.213 1.323 1.00 1.00 C ATOM 355 NZ LYS A 25 45.118 -13.129 1.908 1.00 1.00 N ATOM 0 H LYS A 25 39.560 -16.315 0.204 1.00 1.00 H new ATOM 0 HA LYS A 25 41.556 -15.520 -1.455 1.00 1.00 H new ATOM 0 HB2 LYS A 25 40.641 -14.552 0.818 1.00 1.00 H new ATOM 0 HB3 LYS A 25 41.926 -15.485 1.559 1.00 1.00 H new ATOM 0 HG2 LYS A 25 43.602 -14.367 0.061 1.00 1.00 H new ATOM 0 HG3 LYS A 25 42.318 -13.436 -0.684 1.00 1.00 H new ATOM 0 HD2 LYS A 25 41.941 -12.135 1.257 1.00 1.00 H new ATOM 0 HD3 LYS A 25 42.575 -13.363 2.334 1.00 1.00 H new ATOM 0 HE2 LYS A 25 44.363 -11.968 0.294 1.00 1.00 H new ATOM 0 HE3 LYS A 25 44.076 -11.275 1.878 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 45.975 -12.589 2.145 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 44.736 -13.568 2.770 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 45.355 -13.870 1.218 1.00 1.00 H new ATOM 369 N SER A 26 42.547 -18.010 0.448 1.00 1.00 N ATOM 370 CA SER A 26 43.600 -19.008 0.629 1.00 1.00 C ATOM 371 C SER A 26 43.167 -20.360 0.070 1.00 1.00 C ATOM 372 O SER A 26 43.976 -21.096 -0.494 1.00 1.00 O ATOM 373 CB SER A 26 43.932 -19.150 2.114 1.00 1.00 C ATOM 374 OG SER A 26 44.780 -18.081 2.510 1.00 1.00 O ATOM 0 H SER A 26 41.717 -18.161 1.021 1.00 1.00 H new ATOM 0 HA SER A 26 44.485 -18.675 0.087 1.00 1.00 H new ATOM 0 HB2 SER A 26 43.016 -19.141 2.706 1.00 1.00 H new ATOM 0 HB3 SER A 26 44.422 -20.106 2.299 1.00 1.00 H new ATOM 0 HG SER A 26 44.993 -18.168 3.463 1.00 1.00 H new ATOM 380 N SER A 27 41.888 -20.679 0.230 1.00 1.00 N ATOM 381 CA SER A 27 41.361 -21.947 -0.262 1.00 1.00 C ATOM 382 C SER A 27 40.819 -21.786 -1.679 1.00 1.00 C ATOM 383 O SER A 27 40.046 -22.616 -2.157 1.00 1.00 O ATOM 384 CB SER A 27 40.245 -22.440 0.660 1.00 1.00 C ATOM 385 OG SER A 27 39.584 -23.541 0.050 1.00 1.00 O ATOM 0 H SER A 27 41.201 -20.083 0.692 1.00 1.00 H new ATOM 0 HA SER A 27 42.171 -22.677 -0.275 1.00 1.00 H new ATOM 0 HB2 SER A 27 40.659 -22.738 1.624 1.00 1.00 H new ATOM 0 HB3 SER A 27 39.535 -21.636 0.853 1.00 1.00 H new ATOM 0 HG SER A 27 39.396 -23.331 -0.889 1.00 1.00 H new ATOM 391 N GLY A 28 41.231 -20.713 -2.344 1.00 1.00 N ATOM 392 CA GLY A 28 40.781 -20.452 -3.706 1.00 1.00 C ATOM 393 C GLY A 28 41.585 -21.270 -4.709 1.00 1.00 C ATOM 394 O GLY A 28 41.318 -21.236 -5.910 1.00 1.00 O ATOM 0 H GLY A 28 41.871 -20.014 -1.966 1.00 1.00 H new ATOM 0 HA2 GLY A 28 39.723 -20.696 -3.797 1.00 1.00 H new ATOM 0 HA3 GLY A 28 40.884 -19.390 -3.930 1.00 1.00 H new ATOM 398 N ALA A 29 42.573 -22.004 -4.208 1.00 1.00 N ATOM 399 CA ALA A 29 43.411 -22.828 -5.071 1.00 1.00 C ATOM 400 C ALA A 29 42.845 -24.240 -5.186 1.00 1.00 C ATOM 401 O ALA A 29 43.331 -25.049 -5.975 1.00 1.00 O ATOM 402 CB ALA A 29 44.834 -22.891 -4.511 1.00 1.00 C ATOM 0 H ALA A 29 42.812 -22.045 -3.217 1.00 1.00 H new ATOM 0 HA ALA A 29 43.429 -22.377 -6.063 1.00 1.00 H new ATOM 0 HB1 ALA A 29 45.454 -23.508 -5.161 1.00 1.00 H new ATOM 0 HB2 ALA A 29 45.250 -21.885 -4.461 1.00 1.00 H new ATOM 0 HB3 ALA A 29 44.813 -23.325 -3.511 1.00 1.00 H new ATOM 408 N LEU A 30 41.818 -24.529 -4.389 1.00 1.00 N ATOM 409 CA LEU A 30 41.196 -25.851 -4.405 1.00 1.00 C ATOM 410 C LEU A 30 39.674 -25.745 -4.491 1.00 1.00 C ATOM 411 O LEU A 30 38.993 -26.727 -4.790 1.00 1.00 O ATOM 412 CB LEU A 30 41.582 -26.619 -3.140 1.00 1.00 C ATOM 413 CG LEU A 30 40.986 -25.920 -1.917 1.00 1.00 C ATOM 414 CD1 LEU A 30 39.789 -26.723 -1.402 1.00 1.00 C ATOM 415 CD2 LEU A 30 42.046 -25.828 -0.817 1.00 1.00 C ATOM 0 H LEU A 30 41.402 -23.872 -3.729 1.00 1.00 H new ATOM 0 HA LEU A 30 41.554 -26.383 -5.286 1.00 1.00 H new ATOM 0 HB2 LEU A 30 41.218 -27.645 -3.199 1.00 1.00 H new ATOM 0 HB3 LEU A 30 42.667 -26.671 -3.050 1.00 1.00 H new ATOM 0 HG LEU A 30 40.659 -24.918 -2.195 1.00 1.00 H new ATOM 0 HD11 LEU A 30 39.364 -26.225 -0.530 1.00 1.00 H new ATOM 0 HD12 LEU A 30 39.033 -26.792 -2.185 1.00 1.00 H new ATOM 0 HD13 LEU A 30 40.116 -27.725 -1.124 1.00 1.00 H new ATOM 0 HD21 LEU A 30 41.623 -25.330 0.055 1.00 1.00 H new ATOM 0 HD22 LEU A 30 42.371 -26.831 -0.540 1.00 1.00 H new ATOM 0 HD23 LEU A 30 42.900 -25.257 -1.182 1.00 1.00 H new ATOM 446 N PRO A 32 37.962 -23.604 -6.608 1.00 1.00 N ATOM 447 CA PRO A 32 37.525 -23.406 -8.023 1.00 1.00 C ATOM 448 C PRO A 32 37.080 -24.711 -8.675 1.00 1.00 C ATOM 449 O PRO A 32 36.376 -24.704 -9.685 1.00 1.00 O ATOM 450 CB PRO A 32 38.763 -22.840 -8.723 1.00 1.00 C ATOM 451 CG PRO A 32 39.593 -22.246 -7.637 1.00 1.00 C ATOM 452 CD PRO A 32 39.320 -23.077 -6.386 1.00 1.00 C ATOM 0 HA PRO A 32 36.660 -22.746 -8.089 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.308 -23.622 -9.251 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.487 -22.089 -9.463 1.00 1.00 H new ATOM 0 HG2 PRO A 32 40.651 -22.272 -7.898 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.330 -21.201 -7.474 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.048 -23.880 -6.272 1.00 1.00 H new ATOM 0 HD3 PRO A 32 39.371 -22.470 -5.482 1.00 1.00 H new ATOM 460 N ALA A 33 37.493 -25.829 -8.089 1.00 1.00 N ATOM 461 CA ALA A 33 37.129 -27.135 -8.619 1.00 1.00 C ATOM 462 C ALA A 33 35.635 -27.375 -8.448 1.00 1.00 C ATOM 463 O ALA A 33 34.900 -27.503 -9.426 1.00 1.00 O ATOM 464 CB ALA A 33 37.914 -28.232 -7.897 1.00 1.00 C ATOM 0 H ALA A 33 38.076 -25.857 -7.253 1.00 1.00 H new ATOM 0 HA ALA A 33 37.373 -27.160 -9.681 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.635 -29.205 -8.301 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.982 -28.072 -8.043 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.685 -28.202 -6.832 1.00 1.00 H new ATOM 470 N ILE A 34 35.189 -27.426 -7.197 1.00 1.00 N ATOM 471 CA ILE A 34 33.777 -27.639 -6.913 1.00 1.00 C ATOM 472 C ILE A 34 32.957 -26.477 -7.457 1.00 1.00 C ATOM 473 O ILE A 34 31.923 -26.678 -8.095 1.00 1.00 O ATOM 474 CB ILE A 34 33.561 -27.762 -5.404 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.568 -28.763 -4.831 1.00 1.00 C ATOM 476 CG2 ILE A 34 32.135 -28.252 -5.124 1.00 1.00 C ATOM 477 CD1 ILE A 34 34.031 -29.338 -3.520 1.00 1.00 C ATOM 0 H ILE A 34 35.780 -27.324 -6.372 1.00 1.00 H new ATOM 0 HA ILE A 34 33.454 -28.561 -7.396 1.00 1.00 H new ATOM 0 HB ILE A 34 33.704 -26.788 -4.935 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.745 -29.566 -5.546 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.526 -28.272 -4.659 1.00 1.00 H new ATOM 0 HG21 ILE A 34 31.985 -28.338 -4.048 1.00 1.00 H new ATOM 0 HG22 ILE A 34 31.419 -27.540 -5.534 1.00 1.00 H new ATOM 0 HG23 ILE A 34 31.987 -29.226 -5.590 1.00 1.00 H new ATOM 0 HD11 ILE A 34 34.749 -30.050 -3.114 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.877 -28.530 -2.805 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.084 -29.844 -3.706 1.00 1.00 H new ATOM 489 N TYR A 35 33.431 -25.261 -7.205 1.00 1.00 N ATOM 490 CA TYR A 35 32.736 -24.073 -7.680 1.00 1.00 C ATOM 491 C TYR A 35 32.254 -24.287 -9.108 1.00 1.00 C ATOM 492 O TYR A 35 31.079 -24.090 -9.413 1.00 1.00 O ATOM 493 CB TYR A 35 33.673 -22.865 -7.631 1.00 1.00 C ATOM 494 CG TYR A 35 33.036 -21.767 -6.811 1.00 1.00 C ATOM 495 CD1 TYR A 35 32.766 -21.979 -5.454 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.715 -20.541 -7.406 1.00 1.00 C ATOM 497 CE1 TYR A 35 32.176 -20.965 -4.690 1.00 1.00 C ATOM 498 CE2 TYR A 35 32.124 -19.527 -6.643 1.00 1.00 C ATOM 499 CZ TYR A 35 31.855 -19.738 -5.285 1.00 1.00 C ATOM 500 OH TYR A 35 31.273 -18.738 -4.533 1.00 1.00 O ATOM 0 H TYR A 35 34.285 -25.074 -6.680 1.00 1.00 H new ATOM 0 HA TYR A 35 31.877 -23.888 -7.036 1.00 1.00 H new ATOM 0 HB2 TYR A 35 34.630 -23.151 -7.195 1.00 1.00 H new ATOM 0 HB3 TYR A 35 33.877 -22.508 -8.641 1.00 1.00 H new ATOM 0 HD1 TYR A 35 33.013 -22.925 -4.996 1.00 1.00 H new ATOM 0 HD2 TYR A 35 32.923 -20.378 -8.453 1.00 1.00 H new ATOM 0 HE1 TYR A 35 31.968 -21.129 -3.643 1.00 1.00 H new ATOM 0 HE2 TYR A 35 31.875 -18.581 -7.102 1.00 1.00 H new ATOM 0 HH TYR A 35 30.894 -19.122 -3.715 1.00 1.00 H new ATOM 510 N MET A 36 33.170 -24.698 -9.977 1.00 1.00 N ATOM 511 CA MET A 36 32.827 -24.943 -11.371 1.00 1.00 C ATOM 512 C MET A 36 31.563 -25.786 -11.463 1.00 1.00 C ATOM 513 O MET A 36 30.538 -25.329 -11.970 1.00 1.00 O ATOM 514 CB MET A 36 33.979 -25.660 -12.076 1.00 1.00 C ATOM 515 CG MET A 36 34.839 -24.637 -12.821 1.00 1.00 C ATOM 516 SD MET A 36 35.222 -23.251 -11.720 1.00 1.00 S ATOM 517 CE MET A 36 34.531 -21.934 -12.755 1.00 1.00 C ATOM 0 H MET A 36 34.148 -24.867 -9.743 1.00 1.00 H new ATOM 0 HA MET A 36 32.649 -23.985 -11.860 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.585 -26.199 -11.348 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.588 -26.399 -12.775 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.760 -25.105 -13.168 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.312 -24.278 -13.705 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.467 -21.012 -12.176 1.00 1.00 H new ATOM 0 HE2 MET A 36 35.175 -21.775 -13.620 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.535 -22.221 -13.092 1.00 1.00 H new ATOM 527 N LEU A 37 31.639 -27.014 -10.966 1.00 1.00 N ATOM 528 CA LEU A 37 30.489 -27.905 -10.996 1.00 1.00 C ATOM 529 C LEU A 37 29.269 -27.216 -10.397 1.00 1.00 C ATOM 530 O LEU A 37 28.162 -27.332 -10.915 1.00 1.00 O ATOM 531 CB LEU A 37 30.794 -29.182 -10.210 1.00 1.00 C ATOM 532 CG LEU A 37 29.706 -30.223 -10.482 1.00 1.00 C ATOM 533 CD1 LEU A 37 30.231 -31.266 -11.470 1.00 1.00 C ATOM 534 CD2 LEU A 37 29.323 -30.912 -9.170 1.00 1.00 C ATOM 0 H LEU A 37 32.477 -27.412 -10.541 1.00 1.00 H new ATOM 0 HA LEU A 37 30.277 -28.162 -12.034 1.00 1.00 H new ATOM 0 HB2 LEU A 37 31.769 -29.575 -10.499 1.00 1.00 H new ATOM 0 HB3 LEU A 37 30.843 -28.962 -9.144 1.00 1.00 H new ATOM 0 HG LEU A 37 28.830 -29.731 -10.906 1.00 1.00 H new ATOM 0 HD11 LEU A 37 29.455 -32.007 -11.663 1.00 1.00 H new ATOM 0 HD12 LEU A 37 30.506 -30.776 -12.404 1.00 1.00 H new ATOM 0 HD13 LEU A 37 31.107 -31.759 -11.048 1.00 1.00 H new ATOM 0 HD21 LEU A 37 28.548 -31.654 -9.361 1.00 1.00 H new ATOM 0 HD22 LEU A 37 30.200 -31.403 -8.748 1.00 1.00 H new ATOM 0 HD23 LEU A 37 28.948 -30.170 -8.465 1.00 1.00 H new ATOM 546 N VAL A 38 29.480 -26.498 -9.299 1.00 1.00 N ATOM 547 CA VAL A 38 28.383 -25.800 -8.639 1.00 1.00 C ATOM 548 C VAL A 38 28.073 -24.481 -9.343 1.00 1.00 C ATOM 549 O VAL A 38 27.143 -23.770 -8.963 1.00 1.00 O ATOM 550 CB VAL A 38 28.741 -25.529 -7.177 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.642 -24.686 -6.528 1.00 1.00 C ATOM 552 CG2 VAL A 38 28.869 -26.860 -6.431 1.00 1.00 C ATOM 0 H VAL A 38 30.390 -26.385 -8.851 1.00 1.00 H new ATOM 0 HA VAL A 38 27.498 -26.435 -8.687 1.00 1.00 H new ATOM 0 HB VAL A 38 29.687 -24.990 -7.129 1.00 1.00 H new ATOM 0 HG11 VAL A 38 27.898 -24.494 -5.486 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.548 -23.739 -7.059 1.00 1.00 H new ATOM 0 HG13 VAL A 38 26.695 -25.224 -6.575 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.124 -26.670 -5.389 1.00 1.00 H new ATOM 0 HG22 VAL A 38 27.922 -27.397 -6.481 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.652 -27.462 -6.892 1.00 1.00 H new ATOM 562 N PHE A 39 28.856 -24.162 -10.370 1.00 1.00 N ATOM 563 CA PHE A 39 28.653 -22.926 -11.119 1.00 1.00 C ATOM 564 C PHE A 39 28.012 -23.219 -12.472 1.00 1.00 C ATOM 565 O PHE A 39 27.229 -22.421 -12.984 1.00 1.00 O ATOM 566 CB PHE A 39 29.990 -22.215 -11.333 1.00 1.00 C ATOM 567 CG PHE A 39 29.755 -20.893 -12.025 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.170 -19.832 -11.324 1.00 1.00 C ATOM 569 CD2 PHE A 39 30.127 -20.729 -13.365 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.956 -18.605 -11.964 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.912 -19.502 -14.004 1.00 1.00 C ATOM 572 CZ PHE A 39 29.327 -18.440 -13.304 1.00 1.00 C ATOM 0 H PHE A 39 29.631 -24.737 -10.700 1.00 1.00 H new ATOM 0 HA PHE A 39 27.988 -22.282 -10.543 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.485 -22.053 -10.375 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.653 -22.838 -11.933 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.884 -19.960 -10.290 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.579 -21.548 -13.905 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.505 -17.786 -11.424 1.00 1.00 H new ATOM 0 HE2 PHE A 39 30.198 -19.375 -15.038 1.00 1.00 H new ATOM 0 HZ PHE A 39 29.162 -17.494 -13.798 1.00 1.00 H new ATOM 582 N LEU A 40 28.351 -24.369 -13.046 1.00 1.00 N ATOM 583 CA LEU A 40 27.799 -24.751 -14.341 1.00 1.00 C ATOM 584 C LEU A 40 26.561 -25.627 -14.165 1.00 1.00 C ATOM 585 O LEU A 40 25.917 -26.003 -15.144 1.00 1.00 O ATOM 586 CB LEU A 40 28.850 -25.498 -15.169 1.00 1.00 C ATOM 587 CG LEU A 40 29.361 -26.717 -14.397 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.702 -27.986 -14.942 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.878 -26.822 -14.568 1.00 1.00 C ATOM 0 H LEU A 40 28.998 -25.046 -12.641 1.00 1.00 H new ATOM 0 HA LEU A 40 27.511 -23.841 -14.868 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.418 -25.814 -16.119 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.680 -24.832 -15.403 1.00 1.00 H new ATOM 0 HG LEU A 40 29.115 -26.607 -13.341 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.068 -28.852 -14.390 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.621 -27.913 -14.827 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.947 -28.099 -15.998 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.247 -27.689 -14.020 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.118 -26.932 -15.625 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.351 -25.920 -14.181 1.00 1.00 H new ATOM 601 N LEU A 41 26.233 -25.940 -12.913 1.00 1.00 N ATOM 602 CA LEU A 41 25.064 -26.766 -12.615 1.00 1.00 C ATOM 603 C LEU A 41 24.129 -26.027 -11.662 1.00 1.00 C ATOM 604 O LEU A 41 22.912 -26.210 -11.704 1.00 1.00 O ATOM 605 CB LEU A 41 25.515 -28.119 -12.024 1.00 1.00 C ATOM 606 CG LEU A 41 25.403 -28.135 -10.484 1.00 1.00 C ATOM 607 CD1 LEU A 41 23.945 -28.327 -10.040 1.00 1.00 C ATOM 608 CD2 LEU A 41 26.234 -29.297 -9.929 1.00 1.00 C ATOM 0 H LEU A 41 26.757 -25.636 -12.092 1.00 1.00 H new ATOM 0 HA LEU A 41 24.515 -26.964 -13.536 1.00 1.00 H new ATOM 0 HB2 LEU A 41 24.905 -28.920 -12.442 1.00 1.00 H new ATOM 0 HB3 LEU A 41 26.546 -28.318 -12.316 1.00 1.00 H new ATOM 0 HG LEU A 41 25.769 -27.180 -10.105 1.00 1.00 H new ATOM 0 HD11 LEU A 41 23.894 -28.335 -8.951 1.00 1.00 H new ATOM 0 HD12 LEU A 41 23.336 -27.509 -10.426 1.00 1.00 H new ATOM 0 HD13 LEU A 41 23.568 -29.274 -10.427 1.00 1.00 H new ATOM 0 HD21 LEU A 41 26.158 -29.312 -8.842 1.00 1.00 H new ATOM 0 HD22 LEU A 41 25.859 -30.238 -10.332 1.00 1.00 H new ATOM 0 HD23 LEU A 41 27.277 -29.169 -10.218 1.00 1.00 H new ATOM 620 N GLY A 42 24.705 -25.187 -10.808 1.00 1.00 N ATOM 621 CA GLY A 42 23.912 -24.424 -9.851 1.00 1.00 C ATOM 622 C GLY A 42 23.629 -23.019 -10.372 1.00 1.00 C ATOM 623 O GLY A 42 22.926 -22.240 -9.728 1.00 1.00 O ATOM 0 H GLY A 42 25.710 -25.018 -10.759 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.972 -24.941 -9.659 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.442 -24.363 -8.901 1.00 1.00 H new ATOM 627 N THR A 43 24.181 -22.702 -11.540 1.00 1.00 N ATOM 628 CA THR A 43 23.979 -21.386 -12.138 1.00 1.00 C ATOM 629 C THR A 43 23.662 -21.518 -13.623 1.00 1.00 C ATOM 630 O THR A 43 23.850 -20.576 -14.393 1.00 1.00 O ATOM 631 CB THR A 43 25.234 -20.530 -11.955 1.00 1.00 C ATOM 632 OG1 THR A 43 26.012 -21.054 -10.888 1.00 1.00 O ATOM 633 CG2 THR A 43 24.829 -19.090 -11.636 1.00 1.00 C ATOM 0 H THR A 43 24.767 -23.333 -12.087 1.00 1.00 H new ATOM 0 HA THR A 43 23.137 -20.905 -11.639 1.00 1.00 H new ATOM 0 HB THR A 43 25.821 -20.544 -12.873 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.908 -20.658 -10.912 1.00 1.00 H new ATOM 0 HG21 THR A 43 25.723 -18.481 -11.506 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.233 -18.689 -12.456 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.241 -19.072 -10.718 1.00 1.00 H new ATOM 641 N THR A 44 23.178 -22.694 -14.015 1.00 1.00 N ATOM 642 CA THR A 44 22.831 -22.950 -15.410 1.00 1.00 C ATOM 643 C THR A 44 21.374 -23.387 -15.525 1.00 1.00 C ATOM 644 O THR A 44 20.677 -23.014 -16.467 1.00 1.00 O ATOM 645 CB THR A 44 23.739 -24.040 -15.981 1.00 1.00 C ATOM 646 OG1 THR A 44 25.049 -23.518 -16.160 1.00 1.00 O ATOM 647 CG2 THR A 44 23.186 -24.511 -17.327 1.00 1.00 C ATOM 0 H THR A 44 23.018 -23.483 -13.388 1.00 1.00 H new ATOM 0 HA THR A 44 22.969 -22.029 -15.976 1.00 1.00 H new ATOM 0 HB THR A 44 23.776 -24.883 -15.291 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.628 -24.211 -16.539 1.00 1.00 H new ATOM 0 HG21 THR A 44 23.833 -25.288 -17.734 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.182 -24.911 -17.188 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.149 -23.670 -18.019 1.00 1.00 H new ATOM 655 N GLY A 45 20.924 -24.179 -14.556 1.00 1.00 N ATOM 656 CA GLY A 45 19.548 -24.664 -14.550 1.00 1.00 C ATOM 657 C GLY A 45 18.914 -24.477 -13.176 1.00 1.00 C ATOM 658 O GLY A 45 17.912 -25.115 -12.853 1.00 1.00 O ATOM 0 H GLY A 45 21.489 -24.497 -13.769 1.00 1.00 H new ATOM 0 HA2 GLY A 45 18.966 -24.129 -15.300 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.528 -25.719 -14.824 1.00 1.00 H new ATOM 662 N ASN A 46 19.507 -23.597 -12.374 1.00 1.00 N ATOM 663 CA ASN A 46 18.999 -23.326 -11.032 1.00 1.00 C ATOM 664 C ASN A 46 18.765 -21.830 -10.844 1.00 1.00 C ATOM 665 O ASN A 46 17.717 -21.414 -10.352 1.00 1.00 O ATOM 666 CB ASN A 46 19.996 -23.823 -9.985 1.00 1.00 C ATOM 667 CG ASN A 46 19.986 -25.347 -9.936 1.00 1.00 C ATOM 668 OD1 ASN A 46 19.351 -25.937 -9.062 1.00 1.00 O ATOM 669 ND2 ASN A 46 20.660 -26.024 -10.825 1.00 1.00 N ATOM 0 H ASN A 46 20.337 -23.061 -12.628 1.00 1.00 H new ATOM 0 HA ASN A 46 18.052 -23.851 -10.908 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.997 -23.465 -10.226 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.740 -23.418 -9.006 1.00 1.00 H new ATOM 0 HD21 ASN A 46 20.661 -27.044 -10.796 1.00 1.00 H new ATOM 0 HD22 ASN A 46 21.186 -25.534 -11.549 1.00 1.00 H new ATOM 676 N GLY A 47 19.748 -21.029 -11.241 1.00 1.00 N ATOM 677 CA GLY A 47 19.636 -19.580 -11.113 1.00 1.00 C ATOM 678 C GLY A 47 18.732 -19.009 -12.198 1.00 1.00 C ATOM 679 O GLY A 47 17.828 -18.221 -11.916 1.00 1.00 O ATOM 0 H GLY A 47 20.624 -21.354 -11.651 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.237 -19.327 -10.131 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.625 -19.127 -11.182 1.00 1.00 H new ATOM 683 N LEU A 48 18.979 -19.414 -13.439 1.00 1.00 N ATOM 684 CA LEU A 48 18.180 -18.939 -14.561 1.00 1.00 C ATOM 685 C LEU A 48 16.711 -19.299 -14.356 1.00 1.00 C ATOM 686 O LEU A 48 15.820 -18.494 -14.627 1.00 1.00 O ATOM 687 CB LEU A 48 18.693 -19.565 -15.864 1.00 1.00 C ATOM 688 CG LEU A 48 17.925 -19.003 -17.067 1.00 1.00 C ATOM 689 CD1 LEU A 48 18.162 -17.494 -17.184 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.414 -19.690 -18.343 1.00 1.00 C ATOM 0 H LEU A 48 19.721 -20.066 -13.692 1.00 1.00 H new ATOM 0 HA LEU A 48 18.269 -17.854 -14.622 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.758 -19.362 -15.978 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.577 -20.648 -15.825 1.00 1.00 H new ATOM 0 HG LEU A 48 16.860 -19.188 -16.929 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.612 -17.105 -18.041 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.816 -17.000 -16.276 1.00 1.00 H new ATOM 0 HD13 LEU A 48 19.227 -17.302 -17.318 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.871 -19.294 -19.201 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.480 -19.503 -18.471 1.00 1.00 H new ATOM 0 HD23 LEU A 48 18.240 -20.763 -18.268 1.00 1.00 H new ATOM 702 N VAL A 49 16.467 -20.515 -13.878 1.00 1.00 N ATOM 703 CA VAL A 49 15.103 -20.974 -13.642 1.00 1.00 C ATOM 704 C VAL A 49 14.448 -20.161 -12.530 1.00 1.00 C ATOM 705 O VAL A 49 13.454 -19.470 -12.755 1.00 1.00 O ATOM 706 CB VAL A 49 15.110 -22.454 -13.257 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.774 -22.818 -12.605 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.313 -23.304 -14.513 1.00 1.00 C ATOM 0 H VAL A 49 17.191 -21.196 -13.648 1.00 1.00 H new ATOM 0 HA VAL A 49 14.531 -20.839 -14.560 1.00 1.00 H new ATOM 0 HB VAL A 49 15.921 -22.644 -12.553 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.779 -23.873 -12.330 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.628 -22.211 -11.711 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.963 -22.630 -13.308 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.318 -24.360 -14.241 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.502 -23.114 -15.216 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.264 -23.044 -14.978 1.00 1.00 H new ATOM 718 N LEU A 50 15.011 -20.248 -11.329 1.00 1.00 N ATOM 719 CA LEU A 50 14.472 -19.518 -10.187 1.00 1.00 C ATOM 720 C LEU A 50 14.303 -18.040 -10.524 1.00 1.00 C ATOM 721 O LEU A 50 13.476 -17.349 -9.930 1.00 1.00 O ATOM 722 CB LEU A 50 15.410 -19.661 -8.988 1.00 1.00 C ATOM 723 CG LEU A 50 15.123 -20.981 -8.268 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.387 -21.458 -7.552 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.007 -20.769 -7.242 1.00 1.00 C ATOM 0 H LEU A 50 15.835 -20.813 -11.122 1.00 1.00 H new ATOM 0 HA LEU A 50 13.496 -19.937 -9.941 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.448 -19.634 -9.320 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.272 -18.824 -8.304 1.00 1.00 H new ATOM 0 HG LEU A 50 14.813 -21.731 -8.995 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.182 -22.398 -7.039 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.183 -21.608 -8.281 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.698 -20.708 -6.824 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.802 -21.708 -6.729 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.319 -20.019 -6.515 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.105 -20.429 -7.751 1.00 1.00 H new ATOM 737 N TRP A 51 15.093 -17.562 -11.479 1.00 1.00 N ATOM 738 CA TRP A 51 15.026 -16.162 -11.885 1.00 1.00 C ATOM 739 C TRP A 51 13.934 -15.957 -12.929 1.00 1.00 C ATOM 740 O TRP A 51 13.112 -15.046 -12.811 1.00 1.00 O ATOM 741 CB TRP A 51 16.373 -15.722 -12.459 1.00 1.00 C ATOM 742 CG TRP A 51 16.240 -14.354 -13.046 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.458 -13.198 -12.379 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.861 -13.980 -14.403 1.00 1.00 C ATOM 745 NE1 TRP A 51 16.238 -12.138 -13.239 1.00 1.00 N ATOM 746 CE2 TRP A 51 15.868 -12.569 -14.498 1.00 1.00 C ATOM 747 CE3 TRP A 51 15.516 -14.721 -15.547 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.544 -11.915 -15.687 1.00 1.00 C ATOM 749 CZ3 TRP A 51 15.190 -14.066 -16.746 1.00 1.00 C ATOM 750 CH2 TRP A 51 15.204 -12.666 -16.816 1.00 1.00 C ATOM 0 H TRP A 51 15.783 -18.118 -11.984 1.00 1.00 H new ATOM 0 HA TRP A 51 14.790 -15.560 -11.008 1.00 1.00 H new ATOM 0 HB2 TRP A 51 17.132 -15.722 -11.676 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.703 -16.427 -13.222 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.755 -13.116 -11.344 1.00 1.00 H new ATOM 0 HE1 TRP A 51 16.337 -11.157 -12.976 1.00 1.00 H new ATOM 0 HE3 TRP A 51 15.502 -15.800 -15.504 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.556 -10.836 -15.735 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.927 -14.644 -17.619 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.952 -12.168 -17.741 1.00 1.00 H new ATOM 761 N THR A 52 13.929 -16.806 -13.950 1.00 1.00 N ATOM 762 CA THR A 52 12.932 -16.706 -15.011 1.00 1.00 C ATOM 763 C THR A 52 11.536 -16.980 -14.460 1.00 1.00 C ATOM 764 O THR A 52 10.567 -16.325 -14.844 1.00 1.00 O ATOM 765 CB THR A 52 13.250 -17.708 -16.123 1.00 1.00 C ATOM 766 OG1 THR A 52 14.257 -17.169 -16.969 1.00 1.00 O ATOM 767 CG2 THR A 52 11.987 -17.982 -16.941 1.00 1.00 C ATOM 0 H THR A 52 14.599 -17.567 -14.066 1.00 1.00 H new ATOM 0 HA THR A 52 12.959 -15.694 -15.416 1.00 1.00 H new ATOM 0 HB THR A 52 13.605 -18.640 -15.683 1.00 1.00 H new ATOM 0 HG1 THR A 52 14.418 -16.232 -16.730 1.00 1.00 H new ATOM 0 HG21 THR A 52 12.214 -18.696 -17.733 1.00 1.00 H new ATOM 0 HG22 THR A 52 11.215 -18.394 -16.291 1.00 1.00 H new ATOM 0 HG23 THR A 52 11.631 -17.051 -17.383 1.00 1.00 H new ATOM 775 N VAL A 53 11.443 -17.953 -13.560 1.00 1.00 N ATOM 776 CA VAL A 53 10.163 -18.310 -12.963 1.00 1.00 C ATOM 777 C VAL A 53 9.599 -17.142 -12.160 1.00 1.00 C ATOM 778 O VAL A 53 8.417 -16.813 -12.269 1.00 1.00 O ATOM 779 CB VAL A 53 10.334 -19.524 -12.049 1.00 1.00 C ATOM 780 CG1 VAL A 53 9.102 -19.669 -11.154 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.492 -20.785 -12.903 1.00 1.00 C ATOM 0 H VAL A 53 12.234 -18.505 -13.230 1.00 1.00 H new ATOM 0 HA VAL A 53 9.466 -18.553 -13.765 1.00 1.00 H new ATOM 0 HB VAL A 53 11.220 -19.389 -11.428 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.225 -20.535 -10.503 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.986 -18.772 -10.546 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.216 -19.804 -11.774 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.614 -21.652 -12.253 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.605 -20.918 -13.523 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.369 -20.684 -13.542 1.00 1.00 H new ATOM 791 N PHE A 54 10.451 -16.522 -11.351 1.00 1.00 N ATOM 792 CA PHE A 54 10.029 -15.394 -10.530 1.00 1.00 C ATOM 793 C PHE A 54 9.410 -14.298 -11.393 1.00 1.00 C ATOM 794 O PHE A 54 8.710 -13.420 -10.887 1.00 1.00 O ATOM 795 CB PHE A 54 11.228 -14.825 -9.771 1.00 1.00 C ATOM 796 CG PHE A 54 10.928 -14.814 -8.291 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.133 -13.797 -7.747 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.444 -15.816 -7.462 1.00 1.00 C ATOM 799 CE1 PHE A 54 9.854 -13.784 -6.376 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.166 -15.804 -6.091 1.00 1.00 C ATOM 801 CZ PHE A 54 10.370 -14.787 -5.547 1.00 1.00 C ATOM 0 H PHE A 54 11.432 -16.780 -11.247 1.00 1.00 H new ATOM 0 HA PHE A 54 9.280 -15.749 -9.822 1.00 1.00 H new ATOM 0 HB2 PHE A 54 12.116 -15.426 -9.969 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.444 -13.814 -10.117 1.00 1.00 H new ATOM 0 HD1 PHE A 54 9.735 -13.023 -8.386 1.00 1.00 H new ATOM 0 HD2 PHE A 54 12.058 -16.600 -7.881 1.00 1.00 H new ATOM 0 HE1 PHE A 54 9.240 -13.000 -5.957 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.565 -16.578 -5.452 1.00 1.00 H new ATOM 0 HZ PHE A 54 10.155 -14.777 -4.489 1.00 1.00 H new ATOM 811 N ARG A 55 9.681 -14.351 -12.694 1.00 1.00 N ATOM 812 CA ARG A 55 9.153 -13.353 -13.619 1.00 1.00 C ATOM 813 C ARG A 55 8.039 -13.943 -14.480 1.00 1.00 C ATOM 814 O ARG A 55 7.496 -13.264 -15.351 1.00 1.00 O ATOM 815 CB ARG A 55 10.279 -12.835 -14.518 1.00 1.00 C ATOM 816 CG ARG A 55 11.003 -11.674 -13.823 1.00 1.00 C ATOM 817 CD ARG A 55 12.485 -11.681 -14.208 1.00 1.00 C ATOM 818 NE ARG A 55 13.232 -12.548 -13.305 1.00 1.00 N ATOM 819 CZ ARG A 55 13.395 -12.227 -12.024 1.00 1.00 C ATOM 820 NH1 ARG A 55 12.894 -11.113 -11.562 1.00 1.00 N ATOM 821 NH2 ARG A 55 14.055 -13.026 -11.231 1.00 1.00 N ATOM 0 H ARG A 55 10.259 -15.069 -13.130 1.00 1.00 H new ATOM 0 HA ARG A 55 8.740 -12.529 -13.037 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.983 -13.638 -14.734 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.871 -12.503 -15.473 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.548 -10.726 -14.110 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.898 -11.764 -12.742 1.00 1.00 H new ATOM 0 HD2 ARG A 55 12.600 -12.027 -15.235 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.885 -10.668 -14.166 1.00 1.00 H new ATOM 0 HE ARG A 55 13.636 -13.414 -13.661 1.00 1.00 H new ATOM 0 HH11 ARG A 55 12.378 -10.490 -12.183 1.00 1.00 H new ATOM 0 HH12 ARG A 55 13.019 -10.866 -10.580 1.00 1.00 H new ATOM 0 HH21 ARG A 55 14.446 -13.896 -11.593 1.00 1.00 H new ATOM 0 HH22 ARG A 55 14.180 -12.781 -10.249 1.00 1.00 H new ATOM 835 N LYS A 56 7.699 -15.206 -14.223 1.00 1.00 N ATOM 836 CA LYS A 56 6.642 -15.877 -14.975 1.00 1.00 C ATOM 837 C LYS A 56 5.517 -16.304 -14.037 1.00 1.00 C ATOM 838 O LYS A 56 4.368 -16.446 -14.454 1.00 1.00 O ATOM 839 CB LYS A 56 7.221 -17.091 -15.723 1.00 1.00 C ATOM 840 CG LYS A 56 6.897 -18.400 -14.979 1.00 1.00 C ATOM 841 CD LYS A 56 7.698 -19.562 -15.583 1.00 1.00 C ATOM 842 CE LYS A 56 6.984 -20.086 -16.833 1.00 1.00 C ATOM 843 NZ LYS A 56 7.744 -21.240 -17.391 1.00 1.00 N ATOM 0 H LYS A 56 8.138 -15.781 -13.504 1.00 1.00 H new ATOM 0 HA LYS A 56 6.229 -15.184 -15.708 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.811 -17.131 -16.732 1.00 1.00 H new ATOM 0 HB3 LYS A 56 8.301 -16.982 -15.821 1.00 1.00 H new ATOM 0 HG2 LYS A 56 7.136 -18.295 -13.921 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.830 -18.611 -15.045 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.704 -19.229 -15.840 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.805 -20.362 -14.851 1.00 1.00 H new ATOM 0 HE2 LYS A 56 5.968 -20.392 -16.583 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.904 -19.295 -17.578 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 7.260 -21.597 -18.240 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 8.705 -20.933 -17.644 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 7.798 -21.997 -16.680 1.00 1.00 H new ATOM 857 N LYS A 57 5.859 -16.505 -12.769 1.00 1.00 N ATOM 858 CA LYS A 57 4.872 -16.914 -11.776 1.00 1.00 C ATOM 859 C LYS A 57 4.464 -15.728 -10.909 1.00 1.00 C ATOM 860 O LYS A 57 3.349 -15.685 -10.386 1.00 1.00 O ATOM 861 CB LYS A 57 5.448 -18.022 -10.892 1.00 1.00 C ATOM 862 CG LYS A 57 4.307 -18.753 -10.181 1.00 1.00 C ATOM 863 CD LYS A 57 4.873 -19.576 -9.022 1.00 1.00 C ATOM 864 CE LYS A 57 3.730 -20.289 -8.295 1.00 1.00 C ATOM 865 NZ LYS A 57 2.850 -20.960 -9.293 1.00 1.00 N ATOM 0 H LYS A 57 6.806 -16.392 -12.406 1.00 1.00 H new ATOM 0 HA LYS A 57 3.991 -17.288 -12.298 1.00 1.00 H new ATOM 0 HB2 LYS A 57 6.022 -18.723 -11.498 1.00 1.00 H new ATOM 0 HB3 LYS A 57 6.134 -17.597 -10.159 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.577 -18.035 -9.808 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.785 -19.404 -10.882 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.591 -20.306 -9.397 1.00 1.00 H new ATOM 0 HD3 LYS A 57 5.410 -18.927 -8.330 1.00 1.00 H new ATOM 0 HE2 LYS A 57 4.131 -21.023 -7.596 1.00 1.00 H new ATOM 0 HE3 LYS A 57 3.154 -19.573 -7.709 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 2.397 -21.787 -8.855 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 2.119 -20.294 -9.614 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 3.420 -21.268 -10.107 1.00 1.00 H new ATOM 879 N GLY A 58 5.370 -14.767 -10.763 1.00 1.00 N ATOM 880 CA GLY A 58 5.089 -13.584 -9.959 1.00 1.00 C ATOM 881 C GLY A 58 4.269 -12.578 -10.755 1.00 1.00 C ATOM 882 O GLY A 58 3.421 -11.876 -10.204 1.00 1.00 O ATOM 0 H GLY A 58 6.298 -14.783 -11.187 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.548 -13.871 -9.057 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.024 -13.126 -9.637 1.00 1.00 H new ATOM 886 N HIS A 59 4.530 -12.512 -12.057 1.00 1.00 N ATOM 887 CA HIS A 59 3.812 -11.589 -12.923 1.00 1.00 C ATOM 888 C HIS A 59 2.391 -12.083 -13.173 1.00 1.00 C ATOM 889 O HIS A 59 1.551 -11.349 -13.694 1.00 1.00 O ATOM 890 CB HIS A 59 4.547 -11.444 -14.256 1.00 1.00 C ATOM 891 CG HIS A 59 5.528 -10.307 -14.167 1.00 1.00 C ATOM 892 ND1 HIS A 59 6.879 -10.474 -14.428 1.00 1.00 N ATOM 893 CD2 HIS A 59 5.369 -8.981 -13.851 1.00 1.00 C ATOM 894 CE1 HIS A 59 7.475 -9.279 -14.264 1.00 1.00 C ATOM 895 NE2 HIS A 59 6.599 -8.334 -13.912 1.00 1.00 N ATOM 0 H HIS A 59 5.229 -13.084 -12.531 1.00 1.00 H new ATOM 0 HA HIS A 59 3.764 -10.619 -12.428 1.00 1.00 H new ATOM 0 HB2 HIS A 59 5.068 -12.370 -14.499 1.00 1.00 H new ATOM 0 HB3 HIS A 59 3.833 -11.260 -15.059 1.00 1.00 H new ATOM 0 HD1 HIS A 59 7.338 -11.345 -14.696 1.00 1.00 H new ATOM 0 HD2 HIS A 59 4.431 -8.511 -13.594 1.00 1.00 H new ATOM 0 HE1 HIS A 59 8.532 -9.105 -14.400 1.00 1.00 H new