USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=15 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 21 TYR OH : rot 30:sc= 0.0897 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -105:sc= 0.66 (180deg=-0.0564) USER MOD Single : A 15 ASN : amide:sc= -0.513 K(o=-0.51,f=-3.3!) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0615 F(o=-1.2!,f=-0.062) USER MOD Single : A 17 SER OG : rot -46:sc= 0.207 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -40:sc= 0.00208 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 111:sc= 0.0146 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 60:sc= 0.426 USER MOD Single : A 44 THR OG1 : rot -179:sc= -0.37 USER MOD Single : A 46 ASN :FLIP amide:sc= -3.78! C(o=-4.5!,f=-3.8!) USER MOD Single : A 52 THR OG1 : rot -11:sc= 0.785 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -113:sc= -0.172 (180deg=-0.885) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.184 F(o=-0.69,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 47.667 -12.935 15.593 1.00 1.00 N ATOM 165 CA GLY A 12 47.504 -14.383 15.631 1.00 1.00 C ATOM 166 C GLY A 12 46.360 -14.824 14.726 1.00 1.00 C ATOM 167 O GLY A 12 45.716 -15.843 14.978 1.00 1.00 O ATOM 0 HA2 GLY A 12 48.429 -14.866 15.316 1.00 1.00 H new ATOM 0 HA3 GLY A 12 47.309 -14.705 16.654 1.00 1.00 H new ATOM 171 N ALA A 13 46.116 -14.048 13.673 1.00 1.00 N ATOM 172 CA ALA A 13 45.047 -14.359 12.728 1.00 1.00 C ATOM 173 C ALA A 13 45.607 -14.518 11.319 1.00 1.00 C ATOM 174 O ALA A 13 45.071 -15.274 10.508 1.00 1.00 O ATOM 175 CB ALA A 13 44.001 -13.243 12.739 1.00 1.00 C ATOM 0 H ALA A 13 46.642 -13.202 13.453 1.00 1.00 H new ATOM 0 HA ALA A 13 44.582 -15.297 13.030 1.00 1.00 H new ATOM 0 HB1 ALA A 13 43.207 -13.482 12.032 1.00 1.00 H new ATOM 0 HB2 ALA A 13 43.580 -13.149 13.740 1.00 1.00 H new ATOM 0 HB3 ALA A 13 44.470 -12.302 12.453 1.00 1.00 H new ATOM 181 N ASP A 14 46.691 -13.803 11.034 1.00 1.00 N ATOM 182 CA ASP A 14 47.316 -13.875 9.717 1.00 1.00 C ATOM 183 C ASP A 14 48.407 -14.941 9.700 1.00 1.00 C ATOM 184 O ASP A 14 48.745 -15.480 8.647 1.00 1.00 O ATOM 185 CB ASP A 14 47.919 -12.518 9.350 1.00 1.00 C ATOM 186 CG ASP A 14 48.817 -12.022 10.478 1.00 1.00 C ATOM 187 OD1 ASP A 14 49.077 -12.796 11.386 1.00 1.00 O ATOM 188 OD2 ASP A 14 49.232 -10.877 10.419 1.00 1.00 O ATOM 0 H ASP A 14 47.152 -13.173 11.690 1.00 1.00 H new ATOM 0 HA ASP A 14 46.552 -14.142 8.987 1.00 1.00 H new ATOM 0 HB2 ASP A 14 48.494 -12.604 8.428 1.00 1.00 H new ATOM 0 HB3 ASP A 14 47.124 -11.796 9.164 1.00 1.00 H new ATOM 193 N ASN A 15 48.953 -15.239 10.874 1.00 1.00 N ATOM 194 CA ASN A 15 50.005 -16.244 10.982 1.00 1.00 C ATOM 195 C ASN A 15 49.532 -17.577 10.412 1.00 1.00 C ATOM 196 O ASN A 15 50.342 -18.431 10.049 1.00 1.00 O ATOM 197 CB ASN A 15 50.406 -16.425 12.447 1.00 1.00 C ATOM 198 CG ASN A 15 51.070 -15.155 12.968 1.00 1.00 C ATOM 199 OD1 ASN A 15 51.116 -14.145 12.267 1.00 1.00 O ATOM 200 ND2 ASN A 15 51.591 -15.147 14.165 1.00 1.00 N ATOM 0 H ASN A 15 48.688 -14.803 11.757 1.00 1.00 H new ATOM 0 HA ASN A 15 50.868 -15.903 10.410 1.00 1.00 H new ATOM 0 HB2 ASN A 15 49.526 -16.657 13.047 1.00 1.00 H new ATOM 0 HB3 ASN A 15 51.090 -17.268 12.544 1.00 1.00 H new ATOM 0 HD21 ASN A 15 52.038 -14.302 14.521 1.00 1.00 H new ATOM 0 HD22 ASN A 15 51.551 -15.986 14.744 1.00 1.00 H new ATOM 207 N GLN A 16 48.216 -17.749 10.339 1.00 1.00 N ATOM 208 CA GLN A 16 47.646 -18.984 9.813 1.00 1.00 C ATOM 209 C GLN A 16 47.468 -18.890 8.302 1.00 1.00 C ATOM 210 O GLN A 16 47.515 -19.900 7.597 1.00 1.00 O ATOM 211 CB GLN A 16 46.292 -19.255 10.473 1.00 1.00 C ATOM 212 CG GLN A 16 45.213 -18.412 9.790 1.00 1.00 C ATOM 213 CD GLN A 16 44.011 -18.255 10.714 1.00 1.00 C ATOM 214 OE1 GLN A 16 43.924 -18.993 11.787 1.00 1.00 O flip ATOM 215 NE2 GLN A 16 43.128 -17.438 10.453 1.00 1.00 N flip ATOM 0 H GLN A 16 47.529 -17.055 10.635 1.00 1.00 H new ATOM 0 HA GLN A 16 48.330 -19.803 10.036 1.00 1.00 H new ATOM 0 HB2 GLN A 16 46.044 -20.314 10.397 1.00 1.00 H new ATOM 0 HB3 GLN A 16 46.339 -19.014 11.535 1.00 1.00 H new ATOM 0 HG2 GLN A 16 45.614 -17.432 9.532 1.00 1.00 H new ATOM 0 HG3 GLN A 16 44.906 -18.886 8.858 1.00 1.00 H new ATOM 0 HE21 GLN A 16 43.198 -16.862 9.614 1.00 1.00 H new ATOM 0 HE22 GLN A 16 42.327 -17.337 11.076 1.00 1.00 H new ATOM 224 N SER A 17 47.264 -17.674 7.808 1.00 1.00 N ATOM 225 CA SER A 17 47.081 -17.461 6.377 1.00 1.00 C ATOM 226 C SER A 17 48.398 -17.654 5.633 1.00 1.00 C ATOM 227 O SER A 17 48.483 -18.452 4.700 1.00 1.00 O ATOM 228 CB SER A 17 46.551 -16.049 6.123 1.00 1.00 C ATOM 229 OG SER A 17 47.493 -15.100 6.606 1.00 1.00 O ATOM 0 H SER A 17 47.221 -16.826 8.373 1.00 1.00 H new ATOM 0 HA SER A 17 46.360 -18.191 6.010 1.00 1.00 H new ATOM 0 HB2 SER A 17 46.380 -15.899 5.057 1.00 1.00 H new ATOM 0 HB3 SER A 17 45.592 -15.913 6.622 1.00 1.00 H new ATOM 0 HG SER A 17 47.798 -15.367 7.498 1.00 1.00 H new ATOM 235 N GLU A 18 49.422 -16.918 6.051 1.00 1.00 N ATOM 236 CA GLU A 18 50.731 -17.017 5.417 1.00 1.00 C ATOM 237 C GLU A 18 51.099 -18.476 5.172 1.00 1.00 C ATOM 238 O GLU A 18 51.902 -18.785 4.291 1.00 1.00 O ATOM 239 CB GLU A 18 51.792 -16.363 6.305 1.00 1.00 C ATOM 240 CG GLU A 18 51.964 -17.184 7.584 1.00 1.00 C ATOM 241 CD GLU A 18 52.760 -16.386 8.612 1.00 1.00 C ATOM 242 OE1 GLU A 18 52.986 -15.212 8.375 1.00 1.00 O ATOM 243 OE2 GLU A 18 53.131 -16.962 9.621 1.00 1.00 O ATOM 0 H GLU A 18 49.372 -16.251 6.821 1.00 1.00 H new ATOM 0 HA GLU A 18 50.690 -16.499 4.459 1.00 1.00 H new ATOM 0 HB2 GLU A 18 52.740 -16.300 5.771 1.00 1.00 H new ATOM 0 HB3 GLU A 18 51.497 -15.343 6.552 1.00 1.00 H new ATOM 0 HG2 GLU A 18 50.988 -17.447 7.992 1.00 1.00 H new ATOM 0 HG3 GLU A 18 52.478 -18.119 7.360 1.00 1.00 H new ATOM 250 N CYS A 19 50.506 -19.371 5.956 1.00 1.00 N ATOM 251 CA CYS A 19 50.780 -20.796 5.815 1.00 1.00 C ATOM 252 C CYS A 19 49.904 -21.405 4.724 1.00 1.00 C ATOM 253 O CYS A 19 50.311 -22.344 4.041 1.00 1.00 O ATOM 254 CB CYS A 19 50.518 -21.511 7.142 1.00 1.00 C ATOM 255 SG CYS A 19 51.903 -21.221 8.269 1.00 1.00 S ATOM 0 H CYS A 19 49.838 -19.137 6.690 1.00 1.00 H new ATOM 0 HA CYS A 19 51.826 -20.920 5.536 1.00 1.00 H new ATOM 0 HB2 CYS A 19 49.592 -21.147 7.586 1.00 1.00 H new ATOM 0 HB3 CYS A 19 50.392 -22.580 6.972 1.00 1.00 H new ATOM 0 HG CYS A 19 51.679 -21.827 9.397 1.00 1.00 H new ATOM 261 N GLU A 20 48.701 -20.863 4.569 1.00 1.00 N ATOM 262 CA GLU A 20 47.775 -21.362 3.557 1.00 1.00 C ATOM 263 C GLU A 20 47.987 -20.636 2.232 1.00 1.00 C ATOM 264 O GLU A 20 47.552 -21.105 1.181 1.00 1.00 O ATOM 265 CB GLU A 20 46.333 -21.162 4.026 1.00 1.00 C ATOM 266 CG GLU A 20 45.996 -22.199 5.099 1.00 1.00 C ATOM 267 CD GLU A 20 45.809 -23.571 4.458 1.00 1.00 C ATOM 268 OE1 GLU A 20 45.307 -23.620 3.347 1.00 1.00 O ATOM 269 OE2 GLU A 20 46.171 -24.551 5.088 1.00 1.00 O ATOM 0 H GLU A 20 48.346 -20.085 5.125 1.00 1.00 H new ATOM 0 HA GLU A 20 47.965 -22.425 3.410 1.00 1.00 H new ATOM 0 HB2 GLU A 20 46.206 -20.156 4.425 1.00 1.00 H new ATOM 0 HB3 GLU A 20 45.649 -21.260 3.183 1.00 1.00 H new ATOM 0 HG2 GLU A 20 46.794 -22.240 5.840 1.00 1.00 H new ATOM 0 HG3 GLU A 20 45.087 -21.908 5.626 1.00 1.00 H new ATOM 276 N TYR A 21 48.659 -19.490 2.292 1.00 1.00 N ATOM 277 CA TYR A 21 48.922 -18.708 1.090 1.00 1.00 C ATOM 278 C TYR A 21 50.047 -19.339 0.276 1.00 1.00 C ATOM 279 O TYR A 21 49.957 -19.441 -0.948 1.00 1.00 O ATOM 280 CB TYR A 21 49.306 -17.277 1.474 1.00 1.00 C ATOM 281 CG TYR A 21 50.395 -16.781 0.552 1.00 1.00 C ATOM 282 CD1 TYR A 21 51.736 -17.070 0.833 1.00 1.00 C ATOM 283 CD2 TYR A 21 50.064 -16.031 -0.582 1.00 1.00 C ATOM 284 CE1 TYR A 21 52.745 -16.609 -0.021 1.00 1.00 C ATOM 285 CE2 TYR A 21 51.073 -15.570 -1.436 1.00 1.00 C ATOM 286 CZ TYR A 21 52.413 -15.860 -1.155 1.00 1.00 C ATOM 287 OH TYR A 21 53.408 -15.405 -1.998 1.00 1.00 O ATOM 0 H TYR A 21 49.028 -19.086 3.153 1.00 1.00 H new ATOM 0 HA TYR A 21 48.017 -18.691 0.483 1.00 1.00 H new ATOM 0 HB2 TYR A 21 48.435 -16.626 1.408 1.00 1.00 H new ATOM 0 HB3 TYR A 21 49.649 -17.247 2.508 1.00 1.00 H new ATOM 0 HD1 TYR A 21 51.992 -17.648 1.708 1.00 1.00 H new ATOM 0 HD2 TYR A 21 49.030 -15.808 -0.799 1.00 1.00 H new ATOM 0 HE1 TYR A 21 53.779 -16.832 0.196 1.00 1.00 H new ATOM 0 HE2 TYR A 21 50.817 -14.991 -2.311 1.00 1.00 H new ATOM 0 HH TYR A 21 54.164 -16.028 -1.977 1.00 1.00 H new ATOM 297 N THR A 22 51.103 -19.761 0.962 1.00 1.00 N ATOM 298 CA THR A 22 52.239 -20.382 0.291 1.00 1.00 C ATOM 299 C THR A 22 51.850 -21.749 -0.263 1.00 1.00 C ATOM 300 O THR A 22 52.541 -22.303 -1.118 1.00 1.00 O ATOM 301 CB THR A 22 53.404 -20.538 1.270 1.00 1.00 C ATOM 302 OG1 THR A 22 54.618 -20.662 0.542 1.00 1.00 O ATOM 303 CG2 THR A 22 53.190 -21.788 2.125 1.00 1.00 C ATOM 0 H THR A 22 51.196 -19.685 1.975 1.00 1.00 H new ATOM 0 HA THR A 22 52.545 -19.740 -0.535 1.00 1.00 H new ATOM 0 HB THR A 22 53.455 -19.662 1.917 1.00 1.00 H new ATOM 0 HG1 THR A 22 54.471 -21.227 -0.245 1.00 1.00 H new ATOM 0 HG21 THR A 22 54.021 -21.898 2.822 1.00 1.00 H new ATOM 0 HG22 THR A 22 52.258 -21.692 2.683 1.00 1.00 H new ATOM 0 HG23 THR A 22 53.138 -22.665 1.480 1.00 1.00 H new ATOM 311 N ASP A 23 50.737 -22.284 0.229 1.00 1.00 N ATOM 312 CA ASP A 23 50.262 -23.587 -0.222 1.00 1.00 C ATOM 313 C ASP A 23 49.097 -23.425 -1.194 1.00 1.00 C ATOM 314 O ASP A 23 49.028 -24.110 -2.214 1.00 1.00 O ATOM 315 CB ASP A 23 49.816 -24.425 0.977 1.00 1.00 C ATOM 316 CG ASP A 23 49.563 -25.865 0.542 1.00 1.00 C ATOM 317 OD1 ASP A 23 48.820 -26.055 -0.407 1.00 1.00 O ATOM 318 OD2 ASP A 23 50.118 -26.757 1.163 1.00 1.00 O ATOM 0 H ASP A 23 50.151 -21.839 0.935 1.00 1.00 H new ATOM 0 HA ASP A 23 51.080 -24.094 -0.734 1.00 1.00 H new ATOM 0 HB2 ASP A 23 50.581 -24.400 1.753 1.00 1.00 H new ATOM 0 HB3 ASP A 23 48.909 -24.002 1.409 1.00 1.00 H new ATOM 323 N TRP A 24 48.185 -22.515 -0.870 1.00 1.00 N ATOM 324 CA TRP A 24 47.026 -22.272 -1.723 1.00 1.00 C ATOM 325 C TRP A 24 47.453 -22.139 -3.182 1.00 1.00 C ATOM 326 O TRP A 24 46.824 -22.703 -4.077 1.00 1.00 O ATOM 327 CB TRP A 24 46.307 -20.998 -1.280 1.00 1.00 C ATOM 328 CG TRP A 24 45.518 -20.448 -2.425 1.00 1.00 C ATOM 329 CD1 TRP A 24 44.412 -21.020 -2.953 1.00 1.00 C ATOM 330 CD2 TRP A 24 45.756 -19.231 -3.190 1.00 1.00 C ATOM 331 NE1 TRP A 24 43.956 -20.230 -3.994 1.00 1.00 N ATOM 332 CE2 TRP A 24 44.751 -19.118 -4.179 1.00 1.00 C ATOM 333 CE3 TRP A 24 46.737 -18.225 -3.123 1.00 1.00 C ATOM 334 CZ2 TRP A 24 44.718 -18.044 -5.069 1.00 1.00 C ATOM 335 CZ3 TRP A 24 46.708 -17.143 -4.018 1.00 1.00 C ATOM 336 CH2 TRP A 24 45.700 -17.052 -4.989 1.00 1.00 C ATOM 0 H TRP A 24 48.224 -21.937 -0.030 1.00 1.00 H new ATOM 0 HA TRP A 24 46.347 -23.120 -1.631 1.00 1.00 H new ATOM 0 HB2 TRP A 24 45.647 -21.213 -0.440 1.00 1.00 H new ATOM 0 HB3 TRP A 24 47.031 -20.260 -0.935 1.00 1.00 H new ATOM 0 HD1 TRP A 24 43.959 -21.941 -2.618 1.00 1.00 H new ATOM 0 HE1 TRP A 24 43.132 -20.444 -4.556 1.00 1.00 H new ATOM 0 HE3 TRP A 24 47.517 -18.285 -2.379 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 43.939 -17.979 -5.815 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 47.466 -16.376 -3.958 1.00 1.00 H new ATOM 0 HH2 TRP A 24 45.682 -16.217 -5.674 1.00 1.00 H new ATOM 347 N LYS A 25 48.528 -21.392 -3.414 1.00 1.00 N ATOM 348 CA LYS A 25 49.029 -21.196 -4.769 1.00 1.00 C ATOM 349 C LYS A 25 49.156 -22.534 -5.488 1.00 1.00 C ATOM 350 O LYS A 25 48.839 -22.648 -6.672 1.00 1.00 O ATOM 351 CB LYS A 25 50.395 -20.507 -4.728 1.00 1.00 C ATOM 352 CG LYS A 25 50.241 -19.104 -4.137 1.00 1.00 C ATOM 353 CD LYS A 25 50.661 -18.063 -5.177 1.00 1.00 C ATOM 354 CE LYS A 25 50.375 -16.660 -4.639 1.00 1.00 C ATOM 355 NZ LYS A 25 51.642 -15.874 -4.604 1.00 1.00 N ATOM 0 H LYS A 25 49.064 -20.917 -2.688 1.00 1.00 H new ATOM 0 HA LYS A 25 48.322 -20.568 -5.311 1.00 1.00 H new ATOM 0 HB2 LYS A 25 51.091 -21.092 -4.127 1.00 1.00 H new ATOM 0 HB3 LYS A 25 50.814 -20.446 -5.732 1.00 1.00 H new ATOM 0 HG2 LYS A 25 49.207 -18.936 -3.836 1.00 1.00 H new ATOM 0 HG3 LYS A 25 50.854 -19.006 -3.241 1.00 1.00 H new ATOM 0 HD2 LYS A 25 51.722 -18.168 -5.404 1.00 1.00 H new ATOM 0 HD3 LYS A 25 50.118 -18.224 -6.108 1.00 1.00 H new ATOM 0 HE2 LYS A 25 49.641 -16.159 -5.270 1.00 1.00 H new ATOM 0 HE3 LYS A 25 49.945 -16.723 -3.639 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 51.975 -15.796 -3.622 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 52.364 -16.354 -5.178 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 51.471 -14.923 -4.988 1.00 1.00 H new ATOM 369 N SER A 26 49.621 -23.544 -4.761 1.00 1.00 N ATOM 370 CA SER A 26 49.786 -24.873 -5.335 1.00 1.00 C ATOM 371 C SER A 26 48.485 -25.665 -5.236 1.00 1.00 C ATOM 372 O SER A 26 48.061 -26.301 -6.200 1.00 1.00 O ATOM 373 CB SER A 26 50.899 -25.624 -4.602 1.00 1.00 C ATOM 374 OG SER A 26 52.102 -25.531 -5.354 1.00 1.00 O ATOM 0 H SER A 26 49.889 -23.468 -3.780 1.00 1.00 H new ATOM 0 HA SER A 26 50.053 -24.764 -6.386 1.00 1.00 H new ATOM 0 HB2 SER A 26 51.045 -25.202 -3.608 1.00 1.00 H new ATOM 0 HB3 SER A 26 50.621 -26.669 -4.467 1.00 1.00 H new ATOM 0 HG SER A 26 52.818 -26.010 -4.886 1.00 1.00 H new ATOM 380 N SER A 27 47.859 -25.619 -4.065 1.00 1.00 N ATOM 381 CA SER A 27 46.607 -26.335 -3.851 1.00 1.00 C ATOM 382 C SER A 27 45.461 -25.639 -4.578 1.00 1.00 C ATOM 383 O SER A 27 44.304 -26.044 -4.464 1.00 1.00 O ATOM 384 CB SER A 27 46.296 -26.409 -2.356 1.00 1.00 C ATOM 385 OG SER A 27 46.599 -27.712 -1.878 1.00 1.00 O ATOM 0 H SER A 27 48.195 -25.098 -3.255 1.00 1.00 H new ATOM 0 HA SER A 27 46.715 -27.344 -4.249 1.00 1.00 H new ATOM 0 HB2 SER A 27 46.880 -25.665 -1.814 1.00 1.00 H new ATOM 0 HB3 SER A 27 45.245 -26.180 -2.180 1.00 1.00 H new ATOM 0 HG SER A 27 47.379 -27.670 -1.286 1.00 1.00 H new ATOM 391 N GLY A 28 45.791 -24.592 -5.326 1.00 1.00 N ATOM 392 CA GLY A 28 44.781 -23.849 -6.069 1.00 1.00 C ATOM 393 C GLY A 28 44.516 -24.500 -7.421 1.00 1.00 C ATOM 394 O GLY A 28 43.583 -24.124 -8.131 1.00 1.00 O ATOM 0 H GLY A 28 46.743 -24.241 -5.433 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.857 -23.807 -5.493 1.00 1.00 H new ATOM 0 HA3 GLY A 28 45.113 -22.821 -6.214 1.00 1.00 H new ATOM 398 N ALA A 29 45.342 -25.481 -7.770 1.00 1.00 N ATOM 399 CA ALA A 29 45.189 -26.183 -9.038 1.00 1.00 C ATOM 400 C ALA A 29 44.342 -27.437 -8.850 1.00 1.00 C ATOM 401 O ALA A 29 44.663 -28.501 -9.378 1.00 1.00 O ATOM 402 CB ALA A 29 46.561 -26.570 -9.592 1.00 1.00 C ATOM 0 H ALA A 29 46.120 -25.806 -7.196 1.00 1.00 H new ATOM 0 HA ALA A 29 44.690 -25.519 -9.744 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.436 -27.094 -10.540 1.00 1.00 H new ATOM 0 HB2 ALA A 29 47.156 -25.671 -9.750 1.00 1.00 H new ATOM 0 HB3 ALA A 29 47.070 -27.221 -8.881 1.00 1.00 H new ATOM 408 N LEU A 30 43.258 -27.302 -8.092 1.00 1.00 N ATOM 409 CA LEU A 30 42.370 -28.431 -7.837 1.00 1.00 C ATOM 410 C LEU A 30 41.110 -27.983 -7.097 1.00 1.00 C ATOM 411 O LEU A 30 40.054 -28.602 -7.226 1.00 1.00 O ATOM 412 CB LEU A 30 43.098 -29.492 -7.009 1.00 1.00 C ATOM 413 CG LEU A 30 43.464 -28.913 -5.641 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.538 -29.499 -4.574 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.914 -29.271 -5.308 1.00 1.00 C ATOM 0 H LEU A 30 42.975 -26.429 -7.647 1.00 1.00 H new ATOM 0 HA LEU A 30 42.076 -28.853 -8.798 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.464 -30.370 -6.886 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.998 -29.819 -7.529 1.00 1.00 H new ATOM 0 HG LEU A 30 43.352 -27.829 -5.664 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.799 -29.086 -3.599 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.504 -29.246 -4.810 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.650 -30.583 -4.551 1.00 1.00 H new ATOM 0 HD21 LEU A 30 45.176 -28.859 -4.333 1.00 1.00 H new ATOM 0 HD22 LEU A 30 45.025 -30.355 -5.285 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.575 -28.854 -6.068 1.00 1.00 H new ATOM 446 N PRO A 32 39.487 -25.051 -7.532 1.00 1.00 N ATOM 447 CA PRO A 32 38.546 -24.351 -8.459 1.00 1.00 C ATOM 448 C PRO A 32 37.532 -25.311 -9.078 1.00 1.00 C ATOM 449 O PRO A 32 36.403 -24.926 -9.380 1.00 1.00 O ATOM 450 CB PRO A 32 39.453 -23.750 -9.540 1.00 1.00 C ATOM 451 CG PRO A 32 40.823 -23.728 -8.949 1.00 1.00 C ATOM 452 CD PRO A 32 40.885 -24.892 -7.967 1.00 1.00 C ATOM 0 HA PRO A 32 37.953 -23.600 -7.937 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.428 -24.350 -10.450 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.127 -22.746 -9.811 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.582 -23.832 -9.724 1.00 1.00 H new ATOM 0 HG3 PRO A 32 41.013 -22.782 -8.442 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.263 -25.798 -8.442 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.544 -24.673 -7.127 1.00 1.00 H new ATOM 460 N ALA A 33 37.945 -26.561 -9.263 1.00 1.00 N ATOM 461 CA ALA A 33 37.065 -27.567 -9.846 1.00 1.00 C ATOM 462 C ALA A 33 35.761 -27.659 -9.061 1.00 1.00 C ATOM 463 O ALA A 33 34.695 -27.305 -9.566 1.00 1.00 O ATOM 464 CB ALA A 33 37.759 -28.929 -9.848 1.00 1.00 C ATOM 0 H ALA A 33 38.876 -26.899 -9.020 1.00 1.00 H new ATOM 0 HA ALA A 33 36.838 -27.274 -10.871 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.095 -29.675 -10.285 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.675 -28.870 -10.436 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.002 -29.215 -8.825 1.00 1.00 H new ATOM 470 N ILE A 34 35.850 -28.137 -7.825 1.00 1.00 N ATOM 471 CA ILE A 34 34.669 -28.271 -6.981 1.00 1.00 C ATOM 472 C ILE A 34 33.889 -26.962 -6.944 1.00 1.00 C ATOM 473 O ILE A 34 32.658 -26.959 -6.975 1.00 1.00 O ATOM 474 CB ILE A 34 35.087 -28.669 -5.560 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.274 -30.191 -5.493 1.00 1.00 C ATOM 476 CG2 ILE A 34 34.012 -28.234 -4.559 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.943 -30.873 -5.163 1.00 1.00 C ATOM 0 H ILE A 34 36.721 -28.436 -7.388 1.00 1.00 H new ATOM 0 HA ILE A 34 34.028 -29.047 -7.399 1.00 1.00 H new ATOM 0 HB ILE A 34 36.026 -28.176 -5.307 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.654 -30.560 -6.446 1.00 1.00 H new ATOM 0 HG13 ILE A 34 36.017 -30.441 -4.735 1.00 1.00 H new ATOM 0 HG21 ILE A 34 34.316 -28.520 -3.552 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.887 -27.152 -4.607 1.00 1.00 H new ATOM 0 HG23 ILE A 34 33.068 -28.720 -4.805 1.00 1.00 H new ATOM 0 HD11 ILE A 34 34.088 -31.952 -5.118 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.580 -30.515 -4.199 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.212 -30.637 -5.936 1.00 1.00 H new ATOM 489 N TYR A 35 34.613 -25.849 -6.878 1.00 1.00 N ATOM 490 CA TYR A 35 33.978 -24.537 -6.838 1.00 1.00 C ATOM 491 C TYR A 35 33.145 -24.308 -8.095 1.00 1.00 C ATOM 492 O TYR A 35 31.929 -24.130 -8.023 1.00 1.00 O ATOM 493 CB TYR A 35 35.042 -23.444 -6.722 1.00 1.00 C ATOM 494 CG TYR A 35 34.889 -22.733 -5.399 1.00 1.00 C ATOM 495 CD1 TYR A 35 35.342 -23.341 -4.222 1.00 1.00 C ATOM 496 CD2 TYR A 35 34.295 -21.467 -5.348 1.00 1.00 C ATOM 497 CE1 TYR A 35 35.200 -22.683 -2.995 1.00 1.00 C ATOM 498 CE2 TYR A 35 34.153 -20.808 -4.121 1.00 1.00 C ATOM 499 CZ TYR A 35 34.606 -21.416 -2.944 1.00 1.00 C ATOM 500 OH TYR A 35 34.466 -20.768 -1.734 1.00 1.00 O ATOM 0 H TYR A 35 35.632 -25.829 -6.851 1.00 1.00 H new ATOM 0 HA TYR A 35 33.322 -24.498 -5.968 1.00 1.00 H new ATOM 0 HB2 TYR A 35 36.038 -23.881 -6.800 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.941 -22.734 -7.543 1.00 1.00 H new ATOM 0 HD1 TYR A 35 35.801 -24.318 -4.261 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.946 -20.998 -6.256 1.00 1.00 H new ATOM 0 HE1 TYR A 35 35.549 -23.153 -2.087 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.694 -19.831 -4.082 1.00 1.00 H new ATOM 0 HH TYR A 35 34.035 -19.899 -1.876 1.00 1.00 H new ATOM 510 N MET A 36 33.808 -24.314 -9.248 1.00 1.00 N ATOM 511 CA MET A 36 33.119 -24.106 -10.515 1.00 1.00 C ATOM 512 C MET A 36 32.084 -25.202 -10.749 1.00 1.00 C ATOM 513 O MET A 36 30.908 -24.919 -10.979 1.00 1.00 O ATOM 514 CB MET A 36 34.130 -24.102 -11.664 1.00 1.00 C ATOM 515 CG MET A 36 34.566 -22.666 -11.954 1.00 1.00 C ATOM 516 SD MET A 36 33.199 -21.764 -12.724 1.00 1.00 S ATOM 517 CE MET A 36 33.107 -20.418 -11.518 1.00 1.00 C ATOM 0 H MET A 36 34.814 -24.460 -9.330 1.00 1.00 H new ATOM 0 HA MET A 36 32.609 -23.143 -10.476 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.996 -24.711 -11.403 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.686 -24.545 -12.555 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.867 -22.172 -11.030 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.434 -22.664 -12.613 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.313 -19.728 -11.803 1.00 1.00 H new ATOM 0 HE2 MET A 36 32.895 -20.828 -10.531 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.058 -19.886 -11.493 1.00 1.00 H new ATOM 527 N LEU A 37 32.528 -26.453 -10.687 1.00 1.00 N ATOM 528 CA LEU A 37 31.631 -27.583 -10.893 1.00 1.00 C ATOM 529 C LEU A 37 30.356 -27.410 -10.074 1.00 1.00 C ATOM 530 O LEU A 37 29.289 -27.884 -10.462 1.00 1.00 O ATOM 531 CB LEU A 37 32.327 -28.884 -10.489 1.00 1.00 C ATOM 532 CG LEU A 37 31.493 -30.077 -10.958 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.195 -30.761 -12.133 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.338 -31.073 -9.807 1.00 1.00 C ATOM 0 H LEU A 37 33.497 -26.709 -10.497 1.00 1.00 H new ATOM 0 HA LEU A 37 31.368 -27.626 -11.950 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.323 -28.928 -10.929 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.455 -28.919 -9.407 1.00 1.00 H new ATOM 0 HG LEU A 37 30.509 -29.731 -11.275 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.600 -31.611 -12.467 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.307 -30.052 -12.953 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.179 -31.108 -11.817 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.744 -31.924 -10.140 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.322 -31.419 -9.490 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.838 -30.586 -8.970 1.00 1.00 H new ATOM 546 N VAL A 38 30.477 -26.729 -8.940 1.00 1.00 N ATOM 547 CA VAL A 38 29.326 -26.500 -8.072 1.00 1.00 C ATOM 548 C VAL A 38 28.648 -25.177 -8.418 1.00 1.00 C ATOM 549 O VAL A 38 27.461 -24.991 -8.156 1.00 1.00 O ATOM 550 CB VAL A 38 29.771 -26.480 -6.609 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.631 -25.954 -5.736 1.00 1.00 C ATOM 552 CG2 VAL A 38 30.137 -27.899 -6.169 1.00 1.00 C ATOM 0 H VAL A 38 31.352 -26.329 -8.602 1.00 1.00 H new ATOM 0 HA VAL A 38 28.613 -27.311 -8.224 1.00 1.00 H new ATOM 0 HB VAL A 38 30.640 -25.830 -6.502 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.948 -25.940 -4.693 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.369 -24.943 -6.050 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.762 -26.603 -5.842 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.454 -27.886 -5.126 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.268 -28.549 -6.276 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.950 -28.275 -6.791 1.00 1.00 H new ATOM 562 N PHE A 39 29.413 -24.263 -9.006 1.00 1.00 N ATOM 563 CA PHE A 39 28.875 -22.961 -9.384 1.00 1.00 C ATOM 564 C PHE A 39 28.007 -23.080 -10.632 1.00 1.00 C ATOM 565 O PHE A 39 26.823 -22.740 -10.611 1.00 1.00 O ATOM 566 CB PHE A 39 30.020 -21.980 -9.647 1.00 1.00 C ATOM 567 CG PHE A 39 29.631 -20.605 -9.159 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.590 -20.335 -7.786 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.312 -19.600 -10.080 1.00 1.00 C ATOM 570 CE1 PHE A 39 29.229 -19.060 -7.333 1.00 1.00 C ATOM 571 CE2 PHE A 39 28.951 -18.325 -9.627 1.00 1.00 C ATOM 572 CZ PHE A 39 28.910 -18.055 -8.254 1.00 1.00 C ATOM 0 H PHE A 39 30.399 -24.398 -9.230 1.00 1.00 H new ATOM 0 HA PHE A 39 28.260 -22.591 -8.563 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.924 -22.315 -9.138 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.247 -21.948 -10.713 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.837 -21.110 -7.076 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.344 -19.808 -11.139 1.00 1.00 H new ATOM 0 HE1 PHE A 39 29.197 -18.852 -6.274 1.00 1.00 H new ATOM 0 HE2 PHE A 39 28.704 -17.550 -10.337 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.632 -17.071 -7.905 1.00 1.00 H new ATOM 582 N LEU A 40 28.601 -23.565 -11.716 1.00 1.00 N ATOM 583 CA LEU A 40 27.870 -23.724 -12.968 1.00 1.00 C ATOM 584 C LEU A 40 26.750 -24.747 -12.807 1.00 1.00 C ATOM 585 O LEU A 40 26.017 -25.033 -13.754 1.00 1.00 O ATOM 586 CB LEU A 40 28.822 -24.176 -14.078 1.00 1.00 C ATOM 587 CG LEU A 40 29.473 -25.504 -13.686 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.818 -26.645 -14.466 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.966 -25.454 -14.015 1.00 1.00 C ATOM 0 H LEU A 40 29.579 -23.853 -11.754 1.00 1.00 H new ATOM 0 HA LEU A 40 27.433 -22.762 -13.236 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.277 -24.289 -15.015 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.588 -23.419 -14.245 1.00 1.00 H new ATOM 0 HG LEU A 40 29.340 -25.672 -12.617 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.282 -27.591 -14.186 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.754 -26.681 -14.234 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.951 -26.478 -15.535 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.432 -26.399 -13.736 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.098 -25.286 -15.084 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.434 -24.641 -13.459 1.00 1.00 H new ATOM 601 N LEU A 41 26.624 -25.294 -11.603 1.00 1.00 N ATOM 602 CA LEU A 41 25.590 -26.285 -11.328 1.00 1.00 C ATOM 603 C LEU A 41 24.382 -25.628 -10.669 1.00 1.00 C ATOM 604 O LEU A 41 23.269 -25.683 -11.193 1.00 1.00 O ATOM 605 CB LEU A 41 26.143 -27.378 -10.411 1.00 1.00 C ATOM 606 CG LEU A 41 26.277 -28.685 -11.193 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.045 -29.706 -10.352 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.885 -29.236 -11.513 1.00 1.00 C ATOM 0 H LEU A 41 27.221 -25.070 -10.807 1.00 1.00 H new ATOM 0 HA LEU A 41 25.278 -26.729 -12.273 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.113 -27.078 -10.015 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.481 -27.520 -9.557 1.00 1.00 H new ATOM 0 HG LEU A 41 26.816 -28.497 -12.122 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.141 -30.638 -10.909 1.00 1.00 H new ATOM 0 HD12 LEU A 41 28.037 -29.316 -10.123 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.505 -29.892 -9.423 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.982 -30.168 -12.070 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.345 -29.423 -10.585 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.335 -28.510 -12.112 1.00 1.00 H new ATOM 620 N GLY A 42 24.608 -25.009 -9.514 1.00 1.00 N ATOM 621 CA GLY A 42 23.530 -24.346 -8.790 1.00 1.00 C ATOM 622 C GLY A 42 23.503 -22.853 -9.097 1.00 1.00 C ATOM 623 O GLY A 42 22.786 -22.091 -8.448 1.00 1.00 O ATOM 0 H GLY A 42 25.521 -24.953 -9.063 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.575 -24.794 -9.063 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.659 -24.498 -7.718 1.00 1.00 H new ATOM 627 N THR A 43 24.287 -22.443 -10.090 1.00 1.00 N ATOM 628 CA THR A 43 24.347 -21.037 -10.476 1.00 1.00 C ATOM 629 C THR A 43 24.244 -20.893 -11.992 1.00 1.00 C ATOM 630 O THR A 43 24.826 -19.982 -12.579 1.00 1.00 O ATOM 631 CB THR A 43 25.658 -20.416 -9.990 1.00 1.00 C ATOM 632 OG1 THR A 43 26.162 -21.173 -8.898 1.00 1.00 O ATOM 633 CG2 THR A 43 25.408 -18.975 -9.544 1.00 1.00 C ATOM 0 H THR A 43 24.886 -23.060 -10.639 1.00 1.00 H new ATOM 0 HA THR A 43 23.507 -20.517 -10.015 1.00 1.00 H new ATOM 0 HB THR A 43 26.386 -20.420 -10.801 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.329 -22.094 -9.188 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.343 -18.534 -9.198 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.022 -18.396 -10.383 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.680 -18.966 -8.732 1.00 1.00 H new ATOM 641 N THR A 44 23.499 -21.799 -12.616 1.00 1.00 N ATOM 642 CA THR A 44 23.323 -21.766 -14.063 1.00 1.00 C ATOM 643 C THR A 44 21.862 -22.010 -14.428 1.00 1.00 C ATOM 644 O THR A 44 21.259 -21.231 -15.167 1.00 1.00 O ATOM 645 CB THR A 44 24.201 -22.833 -14.722 1.00 1.00 C ATOM 646 OG1 THR A 44 25.563 -22.439 -14.641 1.00 1.00 O ATOM 647 CG2 THR A 44 23.800 -22.993 -16.188 1.00 1.00 C ATOM 0 H THR A 44 23.010 -22.561 -12.146 1.00 1.00 H new ATOM 0 HA THR A 44 23.618 -20.781 -14.424 1.00 1.00 H new ATOM 0 HB THR A 44 24.066 -23.784 -14.206 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.125 -23.114 -15.075 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.426 -23.753 -16.656 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.755 -23.296 -16.248 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.933 -22.044 -16.707 1.00 1.00 H new ATOM 655 N GLY A 45 21.301 -23.093 -13.903 1.00 1.00 N ATOM 656 CA GLY A 45 19.909 -23.430 -14.177 1.00 1.00 C ATOM 657 C GLY A 45 19.010 -22.993 -13.026 1.00 1.00 C ATOM 658 O GLY A 45 17.786 -22.976 -13.153 1.00 1.00 O ATOM 0 H GLY A 45 21.784 -23.749 -13.289 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.588 -22.946 -15.099 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.814 -24.505 -14.331 1.00 1.00 H new ATOM 662 N ASN A 46 19.627 -22.639 -11.902 1.00 1.00 N ATOM 663 CA ASN A 46 18.874 -22.202 -10.733 1.00 1.00 C ATOM 664 C ASN A 46 18.387 -20.768 -10.914 1.00 1.00 C ATOM 665 O ASN A 46 17.198 -20.484 -10.779 1.00 1.00 O ATOM 666 CB ASN A 46 19.753 -22.290 -9.483 1.00 1.00 C ATOM 667 CG ASN A 46 19.847 -20.922 -8.816 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.762 -20.078 -9.207 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 19.064 -20.613 -7.918 1.00 1.00 N flip ATOM 0 H ASN A 46 20.639 -22.646 -11.777 1.00 1.00 H new ATOM 0 HA ASN A 46 18.009 -22.855 -10.616 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.336 -23.016 -8.785 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.749 -22.642 -9.752 1.00 1.00 H new ATOM 0 HD21 ASN A 46 18.350 -21.275 -7.614 1.00 1.00 H new ATOM 0 HD22 ASN A 46 19.130 -19.695 -7.478 1.00 1.00 H new ATOM 676 N GLY A 47 19.316 -19.869 -11.221 1.00 1.00 N ATOM 677 CA GLY A 47 18.970 -18.466 -11.419 1.00 1.00 C ATOM 678 C GLY A 47 17.991 -18.305 -12.576 1.00 1.00 C ATOM 679 O GLY A 47 16.926 -17.709 -12.423 1.00 1.00 O ATOM 0 H GLY A 47 20.306 -20.084 -11.337 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.530 -18.064 -10.507 1.00 1.00 H new ATOM 0 HA3 GLY A 47 19.873 -17.889 -11.619 1.00 1.00 H new ATOM 683 N LEU A 48 18.360 -18.843 -13.734 1.00 1.00 N ATOM 684 CA LEU A 48 17.504 -18.753 -14.912 1.00 1.00 C ATOM 685 C LEU A 48 16.082 -19.184 -14.568 1.00 1.00 C ATOM 686 O LEU A 48 15.120 -18.478 -14.867 1.00 1.00 O ATOM 687 CB LEU A 48 18.061 -19.643 -16.029 1.00 1.00 C ATOM 688 CG LEU A 48 17.262 -19.429 -17.322 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.441 -17.993 -17.826 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.761 -20.405 -18.390 1.00 1.00 C ATOM 0 H LEU A 48 19.238 -19.341 -13.882 1.00 1.00 H new ATOM 0 HA LEU A 48 17.484 -17.718 -15.253 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.112 -19.411 -16.199 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.010 -20.690 -15.730 1.00 1.00 H new ATOM 0 HG LEU A 48 16.205 -19.604 -17.120 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.869 -17.855 -18.744 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.085 -17.295 -17.068 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.496 -17.806 -18.025 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.196 -20.257 -19.311 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.819 -20.226 -18.581 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.623 -21.428 -18.041 1.00 1.00 H new ATOM 702 N VAL A 49 15.958 -20.349 -13.940 1.00 1.00 N ATOM 703 CA VAL A 49 14.648 -20.863 -13.560 1.00 1.00 C ATOM 704 C VAL A 49 13.958 -19.905 -12.595 1.00 1.00 C ATOM 705 O VAL A 49 13.013 -19.209 -12.965 1.00 1.00 O ATOM 706 CB VAL A 49 14.796 -22.235 -12.901 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.523 -22.567 -12.122 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.023 -23.296 -13.980 1.00 1.00 C ATOM 0 H VAL A 49 16.742 -20.950 -13.685 1.00 1.00 H new ATOM 0 HA VAL A 49 14.040 -20.957 -14.460 1.00 1.00 H new ATOM 0 HB VAL A 49 15.646 -22.220 -12.219 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.628 -23.545 -11.652 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.359 -21.811 -11.354 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.673 -22.582 -12.804 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.129 -24.275 -13.512 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.172 -23.310 -14.661 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.930 -23.060 -14.537 1.00 1.00 H new ATOM 718 N LEU A 50 14.436 -19.876 -11.355 1.00 1.00 N ATOM 719 CA LEU A 50 13.859 -19.000 -10.344 1.00 1.00 C ATOM 720 C LEU A 50 13.610 -17.610 -10.920 1.00 1.00 C ATOM 721 O LEU A 50 12.746 -16.876 -10.443 1.00 1.00 O ATOM 722 CB LEU A 50 14.803 -18.894 -9.143 1.00 1.00 C ATOM 723 CG LEU A 50 15.035 -20.284 -8.540 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.049 -20.182 -7.399 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.716 -20.845 -7.995 1.00 1.00 C ATOM 0 H LEU A 50 15.217 -20.446 -11.028 1.00 1.00 H new ATOM 0 HA LEU A 50 12.908 -19.425 -10.022 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.753 -18.459 -9.453 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.377 -18.228 -8.392 1.00 1.00 H new ATOM 0 HG LEU A 50 15.417 -20.949 -9.315 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.214 -21.170 -6.970 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.991 -19.791 -7.783 1.00 1.00 H new ATOM 0 HD13 LEU A 50 15.665 -19.512 -6.630 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.889 -21.833 -7.568 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.329 -20.179 -7.224 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.991 -20.922 -8.805 1.00 1.00 H new ATOM 737 N TRP A 51 14.373 -17.256 -11.949 1.00 1.00 N ATOM 738 CA TRP A 51 14.227 -15.951 -12.583 1.00 1.00 C ATOM 739 C TRP A 51 13.058 -15.960 -13.563 1.00 1.00 C ATOM 740 O TRP A 51 12.230 -15.049 -13.565 1.00 1.00 O ATOM 741 CB TRP A 51 15.514 -15.586 -13.325 1.00 1.00 C ATOM 742 CG TRP A 51 15.302 -14.325 -14.099 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.580 -13.082 -13.646 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.776 -14.162 -15.448 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.257 -12.164 -14.631 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.757 -12.782 -15.760 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.317 -15.068 -16.421 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.300 -12.318 -16.994 1.00 1.00 C ATOM 749 CZ3 TRP A 51 13.856 -14.603 -17.664 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.847 -13.232 -17.949 1.00 1.00 C ATOM 0 H TRP A 51 15.094 -17.850 -12.359 1.00 1.00 H new ATOM 0 HA TRP A 51 14.031 -15.210 -11.808 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.331 -15.457 -12.616 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.800 -16.394 -13.998 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.987 -12.844 -12.675 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.374 -11.155 -14.534 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.319 -16.127 -16.211 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.296 -11.260 -17.210 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.506 -15.307 -18.404 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.490 -12.881 -18.906 1.00 1.00 H new ATOM 761 N THR A 52 12.996 -16.996 -14.392 1.00 1.00 N ATOM 762 CA THR A 52 11.923 -17.113 -15.371 1.00 1.00 C ATOM 763 C THR A 52 10.586 -17.335 -14.672 1.00 1.00 C ATOM 764 O THR A 52 9.566 -16.769 -15.067 1.00 1.00 O ATOM 765 CB THR A 52 12.207 -18.279 -16.320 1.00 1.00 C ATOM 766 OG1 THR A 52 13.117 -17.857 -17.327 1.00 1.00 O ATOM 767 CG2 THR A 52 10.902 -18.743 -16.969 1.00 1.00 C ATOM 0 H THR A 52 13.670 -17.761 -14.406 1.00 1.00 H new ATOM 0 HA THR A 52 11.872 -16.186 -15.942 1.00 1.00 H new ATOM 0 HB THR A 52 12.643 -19.106 -15.759 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.219 -16.883 -17.289 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.107 -19.574 -17.645 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.206 -19.068 -16.195 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.462 -17.919 -17.530 1.00 1.00 H new ATOM 775 N VAL A 53 10.599 -18.164 -13.634 1.00 1.00 N ATOM 776 CA VAL A 53 9.383 -18.456 -12.887 1.00 1.00 C ATOM 777 C VAL A 53 8.818 -17.185 -12.260 1.00 1.00 C ATOM 778 O VAL A 53 7.609 -16.958 -12.277 1.00 1.00 O ATOM 779 CB VAL A 53 9.676 -19.480 -11.789 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.539 -19.472 -10.766 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.792 -20.873 -12.411 1.00 1.00 C ATOM 0 H VAL A 53 11.433 -18.643 -13.293 1.00 1.00 H new ATOM 0 HA VAL A 53 8.646 -18.865 -13.579 1.00 1.00 H new ATOM 0 HB VAL A 53 10.612 -19.223 -11.293 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.748 -20.202 -9.984 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.455 -18.480 -10.323 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.602 -19.729 -11.261 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.001 -21.604 -11.630 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.856 -21.129 -12.907 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.602 -20.880 -13.140 1.00 1.00 H new ATOM 791 N PHE A 54 9.702 -16.361 -11.707 1.00 1.00 N ATOM 792 CA PHE A 54 9.280 -15.116 -11.076 1.00 1.00 C ATOM 793 C PHE A 54 8.634 -14.187 -12.099 1.00 1.00 C ATOM 794 O PHE A 54 7.979 -13.210 -11.734 1.00 1.00 O ATOM 795 CB PHE A 54 10.484 -14.419 -10.439 1.00 1.00 C ATOM 796 CG PHE A 54 10.297 -14.364 -8.942 1.00 1.00 C ATOM 797 CD1 PHE A 54 9.379 -13.465 -8.385 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.038 -15.212 -8.111 1.00 1.00 C ATOM 799 CE1 PHE A 54 9.204 -13.414 -6.997 1.00 1.00 C ATOM 800 CE2 PHE A 54 10.862 -15.162 -6.724 1.00 1.00 C ATOM 801 CZ PHE A 54 9.945 -14.263 -6.167 1.00 1.00 C ATOM 0 H PHE A 54 10.707 -16.531 -11.683 1.00 1.00 H new ATOM 0 HA PHE A 54 8.547 -15.353 -10.305 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.400 -14.957 -10.683 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.589 -13.411 -10.841 1.00 1.00 H new ATOM 0 HD1 PHE A 54 8.806 -12.811 -9.026 1.00 1.00 H new ATOM 0 HD2 PHE A 54 11.746 -15.905 -8.541 1.00 1.00 H new ATOM 0 HE1 PHE A 54 8.497 -12.720 -6.567 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.434 -15.817 -6.083 1.00 1.00 H new ATOM 0 HZ PHE A 54 9.809 -14.224 -5.096 1.00 1.00 H new ATOM 811 N ARG A 55 8.824 -14.498 -13.378 1.00 1.00 N ATOM 812 CA ARG A 55 8.259 -13.685 -14.450 1.00 1.00 C ATOM 813 C ARG A 55 7.135 -14.433 -15.161 1.00 1.00 C ATOM 814 O ARG A 55 6.364 -13.838 -15.916 1.00 1.00 O ATOM 815 CB ARG A 55 9.353 -13.325 -15.459 1.00 1.00 C ATOM 816 CG ARG A 55 10.049 -12.027 -15.030 1.00 1.00 C ATOM 817 CD ARG A 55 11.511 -12.053 -15.478 1.00 1.00 C ATOM 818 NE ARG A 55 12.334 -12.692 -14.458 1.00 1.00 N ATOM 819 CZ ARG A 55 12.535 -12.114 -13.279 1.00 1.00 C ATOM 820 NH1 ARG A 55 12.004 -10.948 -13.025 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.262 -12.710 -12.375 1.00 1.00 N ATOM 0 H ARG A 55 9.363 -15.304 -13.696 1.00 1.00 H new ATOM 0 HA ARG A 55 7.850 -12.774 -14.012 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.081 -14.134 -15.524 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.920 -13.205 -16.452 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.540 -11.168 -15.468 1.00 1.00 H new ATOM 0 HG3 ARG A 55 9.992 -11.913 -13.947 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.601 -12.593 -16.421 1.00 1.00 H new ATOM 0 HD3 ARG A 55 11.863 -11.037 -15.657 1.00 1.00 H new ATOM 0 HE ARG A 55 12.762 -13.597 -14.653 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.435 -10.482 -13.732 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.158 -10.504 -12.120 1.00 1.00 H new ATOM 0 HH21 ARG A 55 13.677 -13.621 -12.573 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.416 -12.266 -11.470 1.00 1.00 H new ATOM 835 N LYS A 56 7.041 -15.737 -14.914 1.00 1.00 N ATOM 836 CA LYS A 56 6.001 -16.548 -15.539 1.00 1.00 C ATOM 837 C LYS A 56 4.856 -16.790 -14.558 1.00 1.00 C ATOM 838 O LYS A 56 3.704 -16.955 -14.961 1.00 1.00 O ATOM 839 CB LYS A 56 6.598 -17.881 -16.027 1.00 1.00 C ATOM 840 CG LYS A 56 6.164 -19.049 -15.127 1.00 1.00 C ATOM 841 CD LYS A 56 6.946 -20.304 -15.522 1.00 1.00 C ATOM 842 CE LYS A 56 6.565 -21.457 -14.591 1.00 1.00 C ATOM 843 NZ LYS A 56 5.880 -22.523 -15.376 1.00 1.00 N ATOM 0 H LYS A 56 7.666 -16.250 -14.292 1.00 1.00 H new ATOM 0 HA LYS A 56 5.601 -16.013 -16.400 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.280 -18.071 -17.052 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.686 -17.812 -16.038 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.348 -18.806 -14.081 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.093 -19.225 -15.230 1.00 1.00 H new ATOM 0 HD2 LYS A 56 6.728 -20.571 -16.556 1.00 1.00 H new ATOM 0 HD3 LYS A 56 8.017 -20.112 -15.461 1.00 1.00 H new ATOM 0 HE2 LYS A 56 7.456 -21.860 -14.110 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.910 -21.097 -13.798 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.621 -23.307 -14.744 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.021 -22.133 -15.815 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 6.519 -22.873 -16.118 1.00 1.00 H new ATOM 857 N LYS A 57 5.183 -16.811 -13.270 1.00 1.00 N ATOM 858 CA LYS A 57 4.176 -17.035 -12.239 1.00 1.00 C ATOM 859 C LYS A 57 3.783 -15.716 -11.579 1.00 1.00 C ATOM 860 O LYS A 57 2.679 -15.579 -11.053 1.00 1.00 O ATOM 861 CB LYS A 57 4.718 -17.996 -11.179 1.00 1.00 C ATOM 862 CG LYS A 57 3.559 -18.551 -10.350 1.00 1.00 C ATOM 863 CD LYS A 57 4.083 -19.036 -8.998 1.00 1.00 C ATOM 864 CE LYS A 57 3.272 -20.248 -8.539 1.00 1.00 C ATOM 865 NZ LYS A 57 3.517 -21.390 -9.466 1.00 1.00 N ATOM 0 H LYS A 57 6.130 -16.677 -12.917 1.00 1.00 H new ATOM 0 HA LYS A 57 3.294 -17.472 -12.708 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.260 -18.812 -11.657 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.426 -17.478 -10.532 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.802 -17.781 -10.203 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.079 -19.373 -10.882 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.137 -19.301 -9.079 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.011 -18.237 -8.260 1.00 1.00 H new ATOM 0 HE2 LYS A 57 3.554 -20.524 -7.523 1.00 1.00 H new ATOM 0 HE3 LYS A 57 2.210 -20.002 -8.520 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 2.644 -21.606 -9.989 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 4.270 -21.137 -10.137 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 3.808 -22.225 -8.919 1.00 1.00 H new ATOM 879 N GLY A 58 4.695 -14.750 -11.611 1.00 1.00 N ATOM 880 CA GLY A 58 4.432 -13.446 -11.014 1.00 1.00 C ATOM 881 C GLY A 58 3.586 -12.585 -11.943 1.00 1.00 C ATOM 882 O GLY A 58 2.813 -11.741 -11.490 1.00 1.00 O ATOM 0 H GLY A 58 5.615 -14.844 -12.040 1.00 1.00 H new ATOM 0 HA2 GLY A 58 3.918 -13.574 -10.062 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.375 -12.942 -10.802 1.00 1.00 H new ATOM 886 N HIS A 59 3.738 -12.803 -13.243 1.00 1.00 N ATOM 887 CA HIS A 59 2.982 -12.040 -14.226 1.00 1.00 C ATOM 888 C HIS A 59 1.484 -12.241 -14.023 1.00 1.00 C ATOM 889 O HIS A 59 0.746 -11.286 -13.781 1.00 1.00 O ATOM 890 CB HIS A 59 3.370 -12.476 -15.640 1.00 1.00 C ATOM 891 CG HIS A 59 2.722 -11.559 -16.641 1.00 1.00 C ATOM 892 ND1 HIS A 59 1.945 -10.437 -16.487 1.00 1.00 N flip ATOM 893 CD2 HIS A 59 2.839 -11.754 -18.007 1.00 1.00 C flip ATOM 894 CE1 HIS A 59 1.586 -9.942 -17.738 1.00 1.00 C flip ATOM 895 NE2 HIS A 59 2.151 -10.773 -18.618 1.00 1.00 N flip ATOM 0 H HIS A 59 4.373 -13.496 -13.638 1.00 1.00 H new ATOM 0 HA HIS A 59 3.217 -10.984 -14.096 1.00 1.00 H new ATOM 0 HB2 HIS A 59 4.454 -12.451 -15.756 1.00 1.00 H new ATOM 0 HB3 HIS A 59 3.054 -13.505 -15.815 1.00 1.00 H new ATOM 0 HD2 HIS A 59 3.384 -12.550 -18.493 1.00 1.00 H new ATOM 0 HE1 HIS A 59 0.981 -9.073 -17.951 1.00 1.00 H new ATOM 0 HE2 HIS A 59 2.070 -10.675 -19.630 1.00 1.00 H new