USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 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 Single : A 15 ASN : amide:sc= -1.08 K(o=-1.1,f=-2.4!) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 17 SER OG : rot -50:sc= 0.65 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.0445 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc=0.000383 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 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 180:sc= -0.0891 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -2.75! C(o=-4.5!,f=-2.8!) USER MOD Single : A 52 THR OG1 : rot -26:sc= 0.223 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 159:sc= -0.0248 (180deg=-0.295) USER MOD Single : A 59 HIS : no HD1:sc= -0.62 K(o=-0.62,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 52.509 -6.189 5.896 1.00 1.00 N ATOM 165 CA GLY A 12 51.229 -6.419 6.557 1.00 1.00 C ATOM 166 C GLY A 12 50.207 -6.983 5.580 1.00 1.00 C ATOM 167 O GLY A 12 49.000 -6.805 5.755 1.00 1.00 O ATOM 0 HA2 GLY A 12 51.364 -7.111 7.388 1.00 1.00 H new ATOM 0 HA3 GLY A 12 50.859 -5.484 6.977 1.00 1.00 H new ATOM 171 N ALA A 13 50.700 -7.665 4.551 1.00 1.00 N ATOM 172 CA ALA A 13 49.829 -8.258 3.542 1.00 1.00 C ATOM 173 C ALA A 13 50.164 -9.733 3.343 1.00 1.00 C ATOM 174 O ALA A 13 49.306 -10.529 2.960 1.00 1.00 O ATOM 175 CB ALA A 13 49.985 -7.515 2.214 1.00 1.00 C ATOM 0 H ALA A 13 51.696 -7.821 4.394 1.00 1.00 H new ATOM 0 HA ALA A 13 48.798 -8.174 3.886 1.00 1.00 H new ATOM 0 HB1 ALA A 13 49.331 -7.964 1.467 1.00 1.00 H new ATOM 0 HB2 ALA A 13 49.715 -6.468 2.349 1.00 1.00 H new ATOM 0 HB3 ALA A 13 51.020 -7.583 1.879 1.00 1.00 H new ATOM 181 N ASP A 14 51.417 -10.091 3.604 1.00 1.00 N ATOM 182 CA ASP A 14 51.855 -11.474 3.449 1.00 1.00 C ATOM 183 C ASP A 14 51.705 -12.234 4.763 1.00 1.00 C ATOM 184 O ASP A 14 51.492 -13.447 4.769 1.00 1.00 O ATOM 185 CB ASP A 14 53.316 -11.513 2.998 1.00 1.00 C ATOM 186 CG ASP A 14 53.477 -10.753 1.685 1.00 1.00 C ATOM 187 OD1 ASP A 14 53.334 -11.371 0.644 1.00 1.00 O ATOM 188 OD2 ASP A 14 53.740 -9.562 1.742 1.00 1.00 O ATOM 0 H ASP A 14 52.143 -9.448 3.922 1.00 1.00 H new ATOM 0 HA ASP A 14 51.230 -11.950 2.694 1.00 1.00 H new ATOM 0 HB2 ASP A 14 53.954 -11.071 3.764 1.00 1.00 H new ATOM 0 HB3 ASP A 14 53.639 -12.546 2.872 1.00 1.00 H new ATOM 193 N ASN A 15 51.819 -11.514 5.874 1.00 1.00 N ATOM 194 CA ASN A 15 51.694 -12.132 7.189 1.00 1.00 C ATOM 195 C ASN A 15 50.397 -12.926 7.287 1.00 1.00 C ATOM 196 O ASN A 15 50.309 -13.902 8.034 1.00 1.00 O ATOM 197 CB ASN A 15 51.720 -11.056 8.276 1.00 1.00 C ATOM 198 CG ASN A 15 50.844 -11.481 9.451 1.00 1.00 C ATOM 199 OD1 ASN A 15 51.011 -12.578 9.984 1.00 1.00 O ATOM 200 ND2 ASN A 15 49.916 -10.675 9.887 1.00 1.00 N ATOM 0 H ASN A 15 51.996 -10.510 5.891 1.00 1.00 H new ATOM 0 HA ASN A 15 52.534 -12.812 7.331 1.00 1.00 H new ATOM 0 HB2 ASN A 15 52.743 -10.894 8.614 1.00 1.00 H new ATOM 0 HB3 ASN A 15 51.364 -10.109 7.870 1.00 1.00 H new ATOM 0 HD21 ASN A 15 49.326 -10.953 10.672 1.00 1.00 H new ATOM 0 HD22 ASN A 15 49.780 -9.767 9.443 1.00 1.00 H new ATOM 207 N GLN A 16 49.390 -12.504 6.529 1.00 1.00 N ATOM 208 CA GLN A 16 48.100 -13.184 6.540 1.00 1.00 C ATOM 209 C GLN A 16 47.976 -14.116 5.339 1.00 1.00 C ATOM 210 O GLN A 16 46.991 -14.842 5.203 1.00 1.00 O ATOM 211 CB GLN A 16 46.967 -12.156 6.511 1.00 1.00 C ATOM 212 CG GLN A 16 46.978 -11.422 5.169 1.00 1.00 C ATOM 213 CD GLN A 16 46.121 -10.164 5.255 1.00 1.00 C ATOM 214 OE1 GLN A 16 46.647 -9.052 5.246 1.00 1.00 O ATOM 215 NE2 GLN A 16 44.823 -10.274 5.341 1.00 1.00 N ATOM 0 H GLN A 16 49.441 -11.700 5.903 1.00 1.00 H new ATOM 0 HA GLN A 16 48.030 -13.775 7.453 1.00 1.00 H new ATOM 0 HB2 GLN A 16 46.008 -12.652 6.658 1.00 1.00 H new ATOM 0 HB3 GLN A 16 47.086 -11.444 7.328 1.00 1.00 H new ATOM 0 HG2 GLN A 16 48.000 -11.158 4.898 1.00 1.00 H new ATOM 0 HG3 GLN A 16 46.600 -12.077 4.384 1.00 1.00 H new ATOM 0 HE21 GLN A 16 44.389 -11.197 5.348 1.00 1.00 H new ATOM 0 HE22 GLN A 16 44.243 -9.437 5.401 1.00 1.00 H new ATOM 224 N SER A 17 48.980 -14.089 4.468 1.00 1.00 N ATOM 225 CA SER A 17 48.971 -14.935 3.281 1.00 1.00 C ATOM 226 C SER A 17 49.759 -16.217 3.531 1.00 1.00 C ATOM 227 O SER A 17 49.395 -17.286 3.041 1.00 1.00 O ATOM 228 CB SER A 17 49.581 -14.182 2.098 1.00 1.00 C ATOM 229 OG SER A 17 50.999 -14.257 2.175 1.00 1.00 O ATOM 0 H SER A 17 49.804 -13.495 4.561 1.00 1.00 H new ATOM 0 HA SER A 17 47.938 -15.196 3.052 1.00 1.00 H new ATOM 0 HB2 SER A 17 49.233 -14.613 1.159 1.00 1.00 H new ATOM 0 HB3 SER A 17 49.259 -13.141 2.110 1.00 1.00 H new ATOM 0 HG SER A 17 51.292 -14.000 3.074 1.00 1.00 H new ATOM 235 N GLU A 18 50.839 -16.102 4.295 1.00 1.00 N ATOM 236 CA GLU A 18 51.672 -17.259 4.604 1.00 1.00 C ATOM 237 C GLU A 18 50.831 -18.378 5.210 1.00 1.00 C ATOM 238 O GLU A 18 50.687 -19.448 4.618 1.00 1.00 O ATOM 239 CB GLU A 18 52.777 -16.861 5.585 1.00 1.00 C ATOM 240 CG GLU A 18 53.764 -15.922 4.890 1.00 1.00 C ATOM 241 CD GLU A 18 54.826 -15.456 5.879 1.00 1.00 C ATOM 242 OE1 GLU A 18 55.693 -16.250 6.205 1.00 1.00 O ATOM 243 OE2 GLU A 18 54.757 -14.311 6.297 1.00 1.00 O ATOM 0 H GLU A 18 51.157 -15.226 4.710 1.00 1.00 H new ATOM 0 HA GLU A 18 52.121 -17.617 3.678 1.00 1.00 H new ATOM 0 HB2 GLU A 18 52.344 -16.370 6.457 1.00 1.00 H new ATOM 0 HB3 GLU A 18 53.296 -17.750 5.944 1.00 1.00 H new ATOM 0 HG2 GLU A 18 54.236 -16.434 4.051 1.00 1.00 H new ATOM 0 HG3 GLU A 18 53.234 -15.062 4.481 1.00 1.00 H new ATOM 250 N CYS A 19 50.278 -18.124 6.391 1.00 1.00 N ATOM 251 CA CYS A 19 49.453 -19.119 7.067 1.00 1.00 C ATOM 252 C CYS A 19 48.510 -19.795 6.077 1.00 1.00 C ATOM 253 O CYS A 19 48.143 -20.958 6.250 1.00 1.00 O ATOM 254 CB CYS A 19 48.640 -18.454 8.179 1.00 1.00 C ATOM 255 SG CYS A 19 49.764 -17.741 9.405 1.00 1.00 S ATOM 0 H CYS A 19 50.385 -17.245 6.897 1.00 1.00 H new ATOM 0 HA CYS A 19 50.108 -19.875 7.500 1.00 1.00 H new ATOM 0 HB2 CYS A 19 48.000 -17.677 7.761 1.00 1.00 H new ATOM 0 HB3 CYS A 19 47.985 -19.186 8.652 1.00 1.00 H new ATOM 0 HG CYS A 19 49.073 -17.174 10.349 1.00 1.00 H new ATOM 261 N GLU A 20 48.119 -19.059 5.042 1.00 1.00 N ATOM 262 CA GLU A 20 47.217 -19.599 4.031 1.00 1.00 C ATOM 263 C GLU A 20 48.007 -20.211 2.880 1.00 1.00 C ATOM 264 O GLU A 20 47.532 -21.123 2.204 1.00 1.00 O ATOM 265 CB GLU A 20 46.310 -18.489 3.496 1.00 1.00 C ATOM 266 CG GLU A 20 45.429 -17.958 4.629 1.00 1.00 C ATOM 267 CD GLU A 20 44.202 -18.846 4.797 1.00 1.00 C ATOM 268 OE1 GLU A 20 43.379 -18.861 3.897 1.00 1.00 O ATOM 269 OE2 GLU A 20 44.103 -19.498 5.823 1.00 1.00 O ATOM 0 H GLU A 20 48.410 -18.095 4.882 1.00 1.00 H new ATOM 0 HA GLU A 20 46.608 -20.377 4.492 1.00 1.00 H new ATOM 0 HB2 GLU A 20 46.913 -17.681 3.081 1.00 1.00 H new ATOM 0 HB3 GLU A 20 45.688 -18.872 2.687 1.00 1.00 H new ATOM 0 HG2 GLU A 20 45.997 -17.929 5.559 1.00 1.00 H new ATOM 0 HG3 GLU A 20 45.121 -16.935 4.412 1.00 1.00 H new ATOM 276 N TYR A 21 49.217 -19.703 2.661 1.00 1.00 N ATOM 277 CA TYR A 21 50.064 -20.210 1.589 1.00 1.00 C ATOM 278 C TYR A 21 50.200 -21.726 1.683 1.00 1.00 C ATOM 279 O TYR A 21 50.353 -22.409 0.670 1.00 1.00 O ATOM 280 CB TYR A 21 51.449 -19.565 1.668 1.00 1.00 C ATOM 281 CG TYR A 21 52.304 -20.065 0.529 1.00 1.00 C ATOM 282 CD1 TYR A 21 52.931 -21.314 0.621 1.00 1.00 C ATOM 283 CD2 TYR A 21 52.471 -19.281 -0.618 1.00 1.00 C ATOM 284 CE1 TYR A 21 53.723 -21.778 -0.436 1.00 1.00 C ATOM 285 CE2 TYR A 21 53.263 -19.745 -1.675 1.00 1.00 C ATOM 286 CZ TYR A 21 53.890 -20.993 -1.584 1.00 1.00 C ATOM 287 OH TYR A 21 54.672 -21.451 -2.624 1.00 1.00 O ATOM 0 H TYR A 21 49.629 -18.947 3.208 1.00 1.00 H new ATOM 0 HA TYR A 21 49.600 -19.958 0.636 1.00 1.00 H new ATOM 0 HB2 TYR A 21 51.360 -18.480 1.620 1.00 1.00 H new ATOM 0 HB3 TYR A 21 51.919 -19.804 2.622 1.00 1.00 H new ATOM 0 HD1 TYR A 21 52.804 -21.919 1.507 1.00 1.00 H new ATOM 0 HD2 TYR A 21 51.989 -18.317 -0.688 1.00 1.00 H new ATOM 0 HE1 TYR A 21 54.205 -22.742 -0.366 1.00 1.00 H new ATOM 0 HE2 TYR A 21 53.390 -19.140 -2.561 1.00 1.00 H new ATOM 0 HH TYR A 21 54.682 -20.786 -3.344 1.00 1.00 H new ATOM 297 N THR A 22 50.144 -22.246 2.904 1.00 1.00 N ATOM 298 CA THR A 22 50.263 -23.683 3.118 1.00 1.00 C ATOM 299 C THR A 22 48.964 -24.390 2.742 1.00 1.00 C ATOM 300 O THR A 22 48.954 -25.594 2.484 1.00 1.00 O ATOM 301 CB THR A 22 50.593 -23.968 4.585 1.00 1.00 C ATOM 302 OG1 THR A 22 49.606 -23.374 5.415 1.00 1.00 O ATOM 303 CG2 THR A 22 51.966 -23.383 4.923 1.00 1.00 C ATOM 0 H THR A 22 50.018 -21.698 3.755 1.00 1.00 H new ATOM 0 HA THR A 22 51.066 -24.060 2.485 1.00 1.00 H new ATOM 0 HB THR A 22 50.608 -25.045 4.752 1.00 1.00 H new ATOM 0 HG1 THR A 22 49.815 -23.557 6.355 1.00 1.00 H new ATOM 0 HG21 THR A 22 52.201 -23.586 5.968 1.00 1.00 H new ATOM 0 HG22 THR A 22 52.723 -23.840 4.286 1.00 1.00 H new ATOM 0 HG23 THR A 22 51.953 -22.306 4.757 1.00 1.00 H new ATOM 311 N ASP A 23 47.872 -23.634 2.712 1.00 1.00 N ATOM 312 CA ASP A 23 46.572 -24.199 2.365 1.00 1.00 C ATOM 313 C ASP A 23 46.241 -23.925 0.902 1.00 1.00 C ATOM 314 O ASP A 23 46.054 -24.851 0.114 1.00 1.00 O ATOM 315 CB ASP A 23 45.486 -23.596 3.258 1.00 1.00 C ATOM 316 CG ASP A 23 44.849 -24.686 4.113 1.00 1.00 C ATOM 317 OD1 ASP A 23 45.567 -25.303 4.882 1.00 1.00 O ATOM 318 OD2 ASP A 23 43.652 -24.887 3.985 1.00 1.00 O ATOM 0 H ASP A 23 47.860 -22.636 2.922 1.00 1.00 H new ATOM 0 HA ASP A 23 46.613 -25.277 2.520 1.00 1.00 H new ATOM 0 HB2 ASP A 23 45.916 -22.825 3.898 1.00 1.00 H new ATOM 0 HB3 ASP A 23 44.726 -23.113 2.644 1.00 1.00 H new ATOM 323 N TRP A 24 46.173 -22.645 0.547 1.00 1.00 N ATOM 324 CA TRP A 24 45.863 -22.260 -0.827 1.00 1.00 C ATOM 325 C TRP A 24 46.600 -23.159 -1.815 1.00 1.00 C ATOM 326 O TRP A 24 46.105 -23.432 -2.908 1.00 1.00 O ATOM 327 CB TRP A 24 46.265 -20.803 -1.061 1.00 1.00 C ATOM 328 CG TRP A 24 46.801 -20.649 -2.449 1.00 1.00 C ATOM 329 CD1 TRP A 24 46.065 -20.308 -3.532 1.00 1.00 C ATOM 330 CD2 TRP A 24 48.168 -20.825 -2.920 1.00 1.00 C ATOM 331 NE1 TRP A 24 46.895 -20.262 -4.638 1.00 1.00 N ATOM 332 CE2 TRP A 24 48.200 -20.573 -4.312 1.00 1.00 C ATOM 333 CE3 TRP A 24 49.372 -21.174 -2.282 1.00 1.00 C ATOM 334 CZ2 TRP A 24 49.384 -20.664 -5.045 1.00 1.00 C ATOM 335 CZ3 TRP A 24 50.566 -21.268 -3.016 1.00 1.00 C ATOM 336 CH2 TRP A 24 50.572 -21.013 -4.395 1.00 1.00 C ATOM 0 H TRP A 24 46.327 -21.863 1.184 1.00 1.00 H new ATOM 0 HA TRP A 24 44.790 -22.372 -0.984 1.00 1.00 H new ATOM 0 HB2 TRP A 24 45.404 -20.150 -0.918 1.00 1.00 H new ATOM 0 HB3 TRP A 24 47.018 -20.501 -0.333 1.00 1.00 H new ATOM 0 HD1 TRP A 24 45.004 -20.105 -3.533 1.00 1.00 H new ATOM 0 HE1 TRP A 24 46.581 -20.027 -5.580 1.00 1.00 H new ATOM 0 HE3 TRP A 24 49.379 -21.371 -1.220 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 49.383 -20.466 -6.107 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 51.484 -21.538 -2.516 1.00 1.00 H new ATOM 0 HH2 TRP A 24 51.493 -21.086 -4.954 1.00 1.00 H new ATOM 347 N LYS A 25 47.785 -23.614 -1.422 1.00 1.00 N ATOM 348 CA LYS A 25 48.583 -24.481 -2.280 1.00 1.00 C ATOM 349 C LYS A 25 48.030 -25.903 -2.272 1.00 1.00 C ATOM 350 O LYS A 25 48.034 -26.585 -3.298 1.00 1.00 O ATOM 351 CB LYS A 25 50.036 -24.494 -1.802 1.00 1.00 C ATOM 352 CG LYS A 25 50.937 -25.025 -2.919 1.00 1.00 C ATOM 353 CD LYS A 25 52.386 -25.070 -2.429 1.00 1.00 C ATOM 354 CE LYS A 25 53.281 -25.640 -3.530 1.00 1.00 C ATOM 355 NZ LYS A 25 54.696 -25.651 -3.065 1.00 1.00 N ATOM 0 H LYS A 25 48.212 -23.398 -0.521 1.00 1.00 H new ATOM 0 HA LYS A 25 48.538 -24.093 -3.298 1.00 1.00 H new ATOM 0 HB2 LYS A 25 50.345 -23.488 -1.518 1.00 1.00 H new ATOM 0 HB3 LYS A 25 50.132 -25.119 -0.915 1.00 1.00 H new ATOM 0 HG2 LYS A 25 50.613 -26.021 -3.220 1.00 1.00 H new ATOM 0 HG3 LYS A 25 50.859 -24.386 -3.798 1.00 1.00 H new ATOM 0 HD2 LYS A 25 52.720 -24.069 -2.157 1.00 1.00 H new ATOM 0 HD3 LYS A 25 52.459 -25.685 -1.532 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.963 -26.651 -3.785 1.00 1.00 H new ATOM 0 HE3 LYS A 25 53.189 -25.040 -4.435 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 55.305 -26.039 -3.814 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 54.996 -24.680 -2.843 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 54.777 -26.242 -2.213 1.00 1.00 H new ATOM 369 N SER A 26 47.560 -26.345 -1.111 1.00 1.00 N ATOM 370 CA SER A 26 47.009 -27.690 -0.984 1.00 1.00 C ATOM 371 C SER A 26 45.491 -27.668 -1.134 1.00 1.00 C ATOM 372 O SER A 26 44.842 -28.714 -1.104 1.00 1.00 O ATOM 373 CB SER A 26 47.381 -28.278 0.378 1.00 1.00 C ATOM 374 OG SER A 26 48.779 -28.529 0.416 1.00 1.00 O ATOM 0 H SER A 26 47.549 -25.797 -0.251 1.00 1.00 H new ATOM 0 HA SER A 26 47.429 -28.310 -1.776 1.00 1.00 H new ATOM 0 HB2 SER A 26 47.102 -27.587 1.173 1.00 1.00 H new ATOM 0 HB3 SER A 26 46.829 -29.202 0.551 1.00 1.00 H new ATOM 0 HG SER A 26 49.020 -28.904 1.289 1.00 1.00 H new ATOM 380 N SER A 27 44.933 -26.473 -1.295 1.00 1.00 N ATOM 381 CA SER A 27 43.491 -26.327 -1.448 1.00 1.00 C ATOM 382 C SER A 27 43.166 -25.341 -2.564 1.00 1.00 C ATOM 383 O SER A 27 42.413 -25.656 -3.486 1.00 1.00 O ATOM 384 CB SER A 27 42.873 -25.838 -0.137 1.00 1.00 C ATOM 385 OG SER A 27 41.838 -26.728 0.255 1.00 1.00 O ATOM 0 H SER A 27 45.454 -25.597 -1.323 1.00 1.00 H new ATOM 0 HA SER A 27 43.073 -27.300 -1.706 1.00 1.00 H new ATOM 0 HB2 SER A 27 43.636 -25.784 0.640 1.00 1.00 H new ATOM 0 HB3 SER A 27 42.474 -24.831 -0.263 1.00 1.00 H new ATOM 0 HG SER A 27 41.441 -26.418 1.096 1.00 1.00 H new ATOM 391 N GLY A 28 43.739 -24.145 -2.475 1.00 1.00 N ATOM 392 CA GLY A 28 43.503 -23.118 -3.484 1.00 1.00 C ATOM 393 C GLY A 28 43.956 -23.592 -4.861 1.00 1.00 C ATOM 394 O GLY A 28 43.823 -22.871 -5.850 1.00 1.00 O ATOM 0 H GLY A 28 44.366 -23.864 -1.721 1.00 1.00 H new ATOM 0 HA2 GLY A 28 42.443 -22.867 -3.512 1.00 1.00 H new ATOM 0 HA3 GLY A 28 44.039 -22.208 -3.214 1.00 1.00 H new ATOM 398 N ALA A 29 44.493 -24.807 -4.916 1.00 1.00 N ATOM 399 CA ALA A 29 44.964 -25.368 -6.178 1.00 1.00 C ATOM 400 C ALA A 29 43.966 -26.388 -6.718 1.00 1.00 C ATOM 401 O ALA A 29 44.091 -26.852 -7.851 1.00 1.00 O ATOM 402 CB ALA A 29 46.323 -26.041 -5.974 1.00 1.00 C ATOM 0 H ALA A 29 44.612 -25.418 -4.108 1.00 1.00 H new ATOM 0 HA ALA A 29 45.063 -24.557 -6.900 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.668 -26.458 -6.920 1.00 1.00 H new ATOM 0 HB2 ALA A 29 47.043 -25.305 -5.617 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.227 -26.840 -5.239 1.00 1.00 H new ATOM 408 N LEU A 30 42.975 -26.730 -5.901 1.00 1.00 N ATOM 409 CA LEU A 30 41.962 -27.696 -6.311 1.00 1.00 C ATOM 410 C LEU A 30 40.587 -27.285 -5.796 1.00 1.00 C ATOM 411 O LEU A 30 39.617 -28.033 -5.921 1.00 1.00 O ATOM 412 CB LEU A 30 42.316 -29.085 -5.774 1.00 1.00 C ATOM 413 CG LEU A 30 42.387 -29.038 -4.247 1.00 1.00 C ATOM 414 CD1 LEU A 30 41.159 -29.734 -3.657 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.653 -29.756 -3.775 1.00 1.00 C ATOM 0 H LEU A 30 42.852 -26.357 -4.960 1.00 1.00 H new ATOM 0 HA LEU A 30 41.935 -27.723 -7.400 1.00 1.00 H new ATOM 0 HB2 LEU A 30 41.568 -29.811 -6.092 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.272 -29.412 -6.183 1.00 1.00 H new ATOM 0 HG LEU A 30 42.411 -28.000 -3.916 1.00 1.00 H new ATOM 0 HD11 LEU A 30 41.210 -29.701 -2.569 1.00 1.00 H new ATOM 0 HD12 LEU A 30 40.256 -29.226 -3.994 1.00 1.00 H new ATOM 0 HD13 LEU A 30 41.136 -30.772 -3.987 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.705 -29.724 -2.687 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.627 -30.794 -4.106 1.00 1.00 H new ATOM 0 HD23 LEU A 30 44.529 -29.263 -4.195 1.00 1.00 H new ATOM 446 N PRO A 32 38.829 -24.571 -6.887 1.00 1.00 N ATOM 447 CA PRO A 32 37.979 -24.086 -8.015 1.00 1.00 C ATOM 448 C PRO A 32 37.114 -25.200 -8.599 1.00 1.00 C ATOM 449 O PRO A 32 36.121 -24.937 -9.276 1.00 1.00 O ATOM 450 CB PRO A 32 38.984 -23.577 -9.057 1.00 1.00 C ATOM 451 CG PRO A 32 40.260 -23.359 -8.314 1.00 1.00 C ATOM 452 CD PRO A 32 40.260 -24.354 -7.159 1.00 1.00 C ATOM 0 HA PRO A 32 37.279 -23.317 -7.689 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.117 -24.302 -9.860 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.636 -22.652 -9.518 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.120 -23.518 -8.964 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.325 -22.335 -7.945 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.762 -25.283 -7.430 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.778 -23.955 -6.287 1.00 1.00 H new ATOM 460 N ALA A 33 37.499 -26.443 -8.331 1.00 1.00 N ATOM 461 CA ALA A 33 36.752 -27.589 -8.834 1.00 1.00 C ATOM 462 C ALA A 33 35.339 -27.604 -8.261 1.00 1.00 C ATOM 463 O ALA A 33 34.361 -27.461 -8.995 1.00 1.00 O ATOM 464 CB ALA A 33 37.471 -28.886 -8.457 1.00 1.00 C ATOM 0 H ALA A 33 38.318 -26.681 -7.772 1.00 1.00 H new ATOM 0 HA ALA A 33 36.689 -27.509 -9.919 1.00 1.00 H new ATOM 0 HB1 ALA A 33 36.907 -29.738 -8.836 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.470 -28.889 -8.894 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.549 -28.957 -7.372 1.00 1.00 H new ATOM 470 N ILE A 34 35.241 -27.777 -6.948 1.00 1.00 N ATOM 471 CA ILE A 34 33.940 -27.810 -6.288 1.00 1.00 C ATOM 472 C ILE A 34 33.135 -26.561 -6.631 1.00 1.00 C ATOM 473 O ILE A 34 31.915 -26.621 -6.787 1.00 1.00 O ATOM 474 CB ILE A 34 34.127 -27.900 -4.772 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.386 -29.357 -4.377 1.00 1.00 C ATOM 476 CG2 ILE A 34 32.863 -27.401 -4.068 1.00 1.00 C ATOM 477 CD1 ILE A 34 35.622 -29.875 -5.114 1.00 1.00 C ATOM 0 H ILE A 34 36.039 -27.896 -6.323 1.00 1.00 H new ATOM 0 HA ILE A 34 33.396 -28.687 -6.639 1.00 1.00 H new ATOM 0 HB ILE A 34 34.975 -27.283 -4.475 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.534 -29.432 -3.300 1.00 1.00 H new ATOM 0 HG13 ILE A 34 33.519 -29.971 -4.623 1.00 1.00 H new ATOM 0 HG21 ILE A 34 32.998 -27.466 -2.988 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.675 -26.365 -4.349 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.014 -28.017 -4.365 1.00 1.00 H new ATOM 0 HD11 ILE A 34 35.806 -30.912 -4.832 1.00 1.00 H new ATOM 0 HD12 ILE A 34 35.456 -29.815 -6.190 1.00 1.00 H new ATOM 0 HD13 ILE A 34 36.487 -29.268 -4.846 1.00 1.00 H new ATOM 489 N TYR A 35 33.825 -25.432 -6.746 1.00 1.00 N ATOM 490 CA TYR A 35 33.162 -24.173 -7.071 1.00 1.00 C ATOM 491 C TYR A 35 32.565 -24.230 -8.474 1.00 1.00 C ATOM 492 O TYR A 35 31.363 -24.033 -8.655 1.00 1.00 O ATOM 493 CB TYR A 35 34.163 -23.019 -6.986 1.00 1.00 C ATOM 494 CG TYR A 35 33.831 -22.153 -5.794 1.00 1.00 C ATOM 495 CD1 TYR A 35 34.315 -22.494 -4.525 1.00 1.00 C ATOM 496 CD2 TYR A 35 33.039 -21.011 -5.959 1.00 1.00 C ATOM 497 CE1 TYR A 35 34.007 -21.691 -3.421 1.00 1.00 C ATOM 498 CE2 TYR A 35 32.731 -20.208 -4.853 1.00 1.00 C ATOM 499 CZ TYR A 35 33.215 -20.548 -3.584 1.00 1.00 C ATOM 500 OH TYR A 35 32.911 -19.757 -2.495 1.00 1.00 O ATOM 0 H TYR A 35 34.835 -25.361 -6.620 1.00 1.00 H new ATOM 0 HA TYR A 35 32.359 -24.010 -6.353 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.177 -23.409 -6.895 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.130 -22.426 -7.900 1.00 1.00 H new ATOM 0 HD1 TYR A 35 34.925 -23.376 -4.398 1.00 1.00 H new ATOM 0 HD2 TYR A 35 32.666 -20.749 -6.938 1.00 1.00 H new ATOM 0 HE1 TYR A 35 34.381 -21.953 -2.442 1.00 1.00 H new ATOM 0 HE2 TYR A 35 32.120 -19.326 -4.979 1.00 1.00 H new ATOM 0 HH TYR A 35 32.354 -19.004 -2.783 1.00 1.00 H new ATOM 510 N MET A 36 33.412 -24.497 -9.462 1.00 1.00 N ATOM 511 CA MET A 36 32.956 -24.577 -10.845 1.00 1.00 C ATOM 512 C MET A 36 31.852 -25.619 -10.987 1.00 1.00 C ATOM 513 O MET A 36 30.746 -25.310 -11.432 1.00 1.00 O ATOM 514 CB MET A 36 34.126 -24.942 -11.761 1.00 1.00 C ATOM 515 CG MET A 36 34.753 -23.664 -12.322 1.00 1.00 C ATOM 516 SD MET A 36 35.005 -22.477 -10.980 1.00 1.00 S ATOM 517 CE MET A 36 34.059 -21.114 -11.702 1.00 1.00 C ATOM 0 H MET A 36 34.410 -24.661 -9.333 1.00 1.00 H new ATOM 0 HA MET A 36 32.559 -23.603 -11.133 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.871 -25.512 -11.207 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.779 -25.578 -12.576 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.704 -23.893 -12.802 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.106 -23.233 -13.086 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.081 -20.258 -11.027 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.499 -20.833 -12.659 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.027 -21.429 -11.855 1.00 1.00 H new ATOM 527 N LEU A 37 32.158 -26.855 -10.606 1.00 1.00 N ATOM 528 CA LEU A 37 31.183 -27.935 -10.695 1.00 1.00 C ATOM 529 C LEU A 37 29.838 -27.489 -10.130 1.00 1.00 C ATOM 530 O LEU A 37 28.787 -27.973 -10.547 1.00 1.00 O ATOM 531 CB LEU A 37 31.683 -29.157 -9.922 1.00 1.00 C ATOM 532 CG LEU A 37 30.832 -30.375 -10.287 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.592 -31.249 -11.285 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.535 -31.185 -9.023 1.00 1.00 C ATOM 0 H LEU A 37 33.067 -27.132 -10.235 1.00 1.00 H new ATOM 0 HA LEU A 37 31.055 -28.198 -11.745 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.730 -29.347 -10.159 1.00 1.00 H new ATOM 0 HB3 LEU A 37 31.628 -28.970 -8.850 1.00 1.00 H new ATOM 0 HG LEU A 37 29.896 -30.043 -10.736 1.00 1.00 H new ATOM 0 HD11 LEU A 37 30.985 -32.117 -11.545 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.805 -30.672 -12.185 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.529 -31.582 -10.838 1.00 1.00 H new ATOM 0 HD21 LEU A 37 29.929 -32.053 -9.281 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.472 -31.517 -8.575 1.00 1.00 H new ATOM 0 HD23 LEU A 37 29.993 -30.563 -8.311 1.00 1.00 H new ATOM 546 N VAL A 38 29.882 -26.561 -9.180 1.00 1.00 N ATOM 547 CA VAL A 38 28.661 -26.055 -8.564 1.00 1.00 C ATOM 548 C VAL A 38 28.245 -24.736 -9.207 1.00 1.00 C ATOM 549 O VAL A 38 27.126 -24.262 -9.007 1.00 1.00 O ATOM 550 CB VAL A 38 28.880 -25.848 -7.065 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.716 -25.041 -6.485 1.00 1.00 C ATOM 552 CG2 VAL A 38 28.952 -27.209 -6.369 1.00 1.00 C ATOM 0 H VAL A 38 30.743 -26.147 -8.822 1.00 1.00 H new ATOM 0 HA VAL A 38 27.868 -26.787 -8.717 1.00 1.00 H new ATOM 0 HB VAL A 38 29.812 -25.307 -6.905 1.00 1.00 H new ATOM 0 HG11 VAL A 38 27.872 -24.894 -5.416 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.662 -24.072 -6.981 1.00 1.00 H new ATOM 0 HG13 VAL A 38 26.783 -25.582 -6.644 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.108 -27.063 -5.300 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.019 -27.749 -6.529 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.780 -27.785 -6.781 1.00 1.00 H new ATOM 562 N PHE A 39 29.153 -24.147 -9.978 1.00 1.00 N ATOM 563 CA PHE A 39 28.870 -22.881 -10.644 1.00 1.00 C ATOM 564 C PHE A 39 28.066 -23.114 -11.919 1.00 1.00 C ATOM 565 O PHE A 39 27.058 -22.449 -12.158 1.00 1.00 O ATOM 566 CB PHE A 39 30.180 -22.168 -10.988 1.00 1.00 C ATOM 567 CG PHE A 39 29.911 -20.696 -11.196 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.555 -20.223 -12.465 1.00 1.00 C ATOM 569 CD2 PHE A 39 30.021 -19.806 -10.123 1.00 1.00 C ATOM 570 CE1 PHE A 39 29.306 -18.860 -12.658 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.772 -18.441 -10.316 1.00 1.00 C ATOM 572 CZ PHE A 39 29.415 -17.969 -11.585 1.00 1.00 C ATOM 0 H PHE A 39 30.084 -24.523 -10.156 1.00 1.00 H new ATOM 0 HA PHE A 39 28.284 -22.259 -9.967 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.904 -22.307 -10.185 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.616 -22.600 -11.889 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.473 -20.910 -13.294 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.298 -20.171 -9.145 1.00 1.00 H new ATOM 0 HE1 PHE A 39 29.029 -18.495 -13.636 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.855 -17.754 -9.487 1.00 1.00 H new ATOM 0 HZ PHE A 39 29.224 -16.917 -11.735 1.00 1.00 H new ATOM 582 N LEU A 40 28.518 -24.059 -12.736 1.00 1.00 N ATOM 583 CA LEU A 40 27.829 -24.368 -13.986 1.00 1.00 C ATOM 584 C LEU A 40 26.622 -25.265 -13.729 1.00 1.00 C ATOM 585 O LEU A 40 25.885 -25.604 -14.655 1.00 1.00 O ATOM 586 CB LEU A 40 28.788 -25.058 -14.962 1.00 1.00 C ATOM 587 CG LEU A 40 29.562 -26.162 -14.237 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.470 -27.460 -15.040 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.029 -25.750 -14.105 1.00 1.00 C ATOM 0 H LEU A 40 29.351 -24.621 -12.559 1.00 1.00 H new ATOM 0 HA LEU A 40 27.482 -23.432 -14.425 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.229 -25.481 -15.797 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.482 -24.329 -15.380 1.00 1.00 H new ATOM 0 HG LEU A 40 29.135 -26.316 -13.246 1.00 1.00 H new ATOM 0 HD11 LEU A 40 30.021 -28.247 -14.524 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.425 -27.754 -15.138 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.899 -27.306 -16.030 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.582 -26.535 -13.589 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.455 -25.598 -15.097 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.097 -24.823 -13.535 1.00 1.00 H new ATOM 601 N LEU A 41 26.427 -25.641 -12.467 1.00 1.00 N ATOM 602 CA LEU A 41 25.304 -26.497 -12.092 1.00 1.00 C ATOM 603 C LEU A 41 24.485 -25.846 -10.982 1.00 1.00 C ATOM 604 O LEU A 41 23.487 -26.402 -10.525 1.00 1.00 O ATOM 605 CB LEU A 41 25.814 -27.860 -11.615 1.00 1.00 C ATOM 606 CG LEU A 41 26.612 -28.541 -12.734 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.177 -29.867 -12.224 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.701 -28.810 -13.936 1.00 1.00 C ATOM 0 H LEU A 41 27.029 -25.368 -11.690 1.00 1.00 H new ATOM 0 HA LEU A 41 24.671 -26.634 -12.969 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.442 -27.734 -10.733 1.00 1.00 H new ATOM 0 HB3 LEU A 41 24.974 -28.489 -11.321 1.00 1.00 H new ATOM 0 HG LEU A 41 27.428 -27.886 -13.039 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.744 -30.351 -13.019 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.832 -29.680 -11.373 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.358 -30.517 -11.915 1.00 1.00 H new ATOM 0 HD21 LEU A 41 26.275 -29.294 -14.726 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.881 -29.461 -13.633 1.00 1.00 H new ATOM 0 HD23 LEU A 41 25.298 -27.867 -14.305 1.00 1.00 H new ATOM 620 N GLY A 42 24.916 -24.663 -10.553 1.00 1.00 N ATOM 621 CA GLY A 42 24.215 -23.944 -9.496 1.00 1.00 C ATOM 622 C GLY A 42 24.106 -22.460 -9.826 1.00 1.00 C ATOM 623 O GLY A 42 23.597 -21.673 -9.030 1.00 1.00 O ATOM 0 H GLY A 42 25.740 -24.186 -10.918 1.00 1.00 H new ATOM 0 HA2 GLY A 42 23.218 -24.365 -9.364 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.743 -24.073 -8.551 1.00 1.00 H new ATOM 627 N THR A 43 24.587 -22.085 -11.007 1.00 1.00 N ATOM 628 CA THR A 43 24.538 -20.691 -11.434 1.00 1.00 C ATOM 629 C THR A 43 24.288 -20.599 -12.935 1.00 1.00 C ATOM 630 O THR A 43 24.618 -19.596 -13.568 1.00 1.00 O ATOM 631 CB THR A 43 25.855 -19.992 -11.089 1.00 1.00 C ATOM 632 OG1 THR A 43 26.397 -20.564 -9.907 1.00 1.00 O ATOM 633 CG2 THR A 43 25.600 -18.501 -10.867 1.00 1.00 C ATOM 0 H THR A 43 25.012 -22.722 -11.681 1.00 1.00 H new ATOM 0 HA THR A 43 23.718 -20.199 -10.910 1.00 1.00 H new ATOM 0 HB THR A 43 26.560 -20.119 -11.910 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.241 -20.119 -9.685 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.538 -18.004 -10.621 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.185 -18.064 -11.775 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.895 -18.371 -10.046 1.00 1.00 H new ATOM 641 N THR A 44 23.700 -21.652 -13.495 1.00 1.00 N ATOM 642 CA THR A 44 23.406 -21.685 -14.924 1.00 1.00 C ATOM 643 C THR A 44 21.972 -22.148 -15.161 1.00 1.00 C ATOM 644 O THR A 44 21.226 -21.528 -15.920 1.00 1.00 O ATOM 645 CB THR A 44 24.374 -22.632 -15.636 1.00 1.00 C ATOM 646 OG1 THR A 44 25.630 -21.989 -15.799 1.00 1.00 O ATOM 647 CG2 THR A 44 23.809 -23.008 -17.008 1.00 1.00 C ATOM 0 H THR A 44 23.419 -22.489 -12.985 1.00 1.00 H new ATOM 0 HA THR A 44 23.524 -20.678 -15.325 1.00 1.00 H new ATOM 0 HB THR A 44 24.503 -23.535 -15.039 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.251 -22.595 -16.253 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.500 -23.683 -17.514 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.846 -23.503 -16.882 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.678 -22.107 -17.607 1.00 1.00 H new ATOM 655 N GLY A 45 21.593 -23.238 -14.503 1.00 1.00 N ATOM 656 CA GLY A 45 20.245 -23.776 -14.645 1.00 1.00 C ATOM 657 C GLY A 45 19.401 -23.451 -13.418 1.00 1.00 C ATOM 658 O GLY A 45 18.207 -23.750 -13.376 1.00 1.00 O ATOM 0 H GLY A 45 22.196 -23.764 -13.870 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.775 -23.360 -15.536 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.292 -24.856 -14.784 1.00 1.00 H new ATOM 662 N ASN A 46 20.030 -22.837 -12.420 1.00 1.00 N ATOM 663 CA ASN A 46 19.328 -22.475 -11.195 1.00 1.00 C ATOM 664 C ASN A 46 18.790 -21.051 -11.286 1.00 1.00 C ATOM 665 O ASN A 46 17.602 -20.811 -11.072 1.00 1.00 O ATOM 666 CB ASN A 46 20.274 -22.590 -9.998 1.00 1.00 C ATOM 667 CG ASN A 46 20.382 -21.244 -9.287 1.00 1.00 C ATOM 668 OD1 ASN A 46 21.258 -20.370 -9.699 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 19.650 -20.984 -8.333 1.00 1.00 N flip ATOM 0 H ASN A 46 21.017 -22.582 -12.436 1.00 1.00 H new ATOM 0 HA ASN A 46 18.490 -23.159 -11.063 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.907 -23.348 -9.306 1.00 1.00 H new ATOM 0 HB3 ASN A 46 21.259 -22.914 -10.333 1.00 1.00 H new ATOM 0 HD21 ASN A 46 18.966 -21.670 -8.013 1.00 1.00 H new ATOM 0 HD22 ASN A 46 19.727 -20.083 -7.862 1.00 1.00 H new ATOM 676 N GLY A 47 19.671 -20.111 -11.607 1.00 1.00 N ATOM 677 CA GLY A 47 19.273 -18.713 -11.724 1.00 1.00 C ATOM 678 C GLY A 47 18.251 -18.530 -12.841 1.00 1.00 C ATOM 679 O GLY A 47 17.169 -17.987 -12.621 1.00 1.00 O ATOM 0 H GLY A 47 20.659 -20.289 -11.790 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.850 -18.371 -10.779 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.150 -18.097 -11.923 1.00 1.00 H new ATOM 683 N LEU A 48 18.604 -18.986 -14.039 1.00 1.00 N ATOM 684 CA LEU A 48 17.709 -18.866 -15.184 1.00 1.00 C ATOM 685 C LEU A 48 16.305 -19.335 -14.814 1.00 1.00 C ATOM 686 O LEU A 48 15.324 -18.626 -15.042 1.00 1.00 O ATOM 687 CB LEU A 48 18.242 -19.704 -16.352 1.00 1.00 C ATOM 688 CG LEU A 48 17.397 -19.455 -17.610 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.537 -17.998 -18.064 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.878 -20.380 -18.731 1.00 1.00 C ATOM 0 H LEU A 48 19.496 -19.438 -14.241 1.00 1.00 H new ATOM 0 HA LEU A 48 17.663 -17.818 -15.481 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.283 -19.448 -16.548 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.217 -20.762 -16.092 1.00 1.00 H new ATOM 0 HG LEU A 48 16.351 -19.657 -17.381 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.933 -17.835 -18.957 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.196 -17.335 -17.269 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.582 -17.786 -18.290 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.281 -20.207 -19.627 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.926 -20.174 -18.948 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.770 -21.418 -18.418 1.00 1.00 H new ATOM 702 N VAL A 49 16.216 -20.530 -14.242 1.00 1.00 N ATOM 703 CA VAL A 49 14.925 -21.081 -13.844 1.00 1.00 C ATOM 704 C VAL A 49 14.256 -20.177 -12.813 1.00 1.00 C ATOM 705 O VAL A 49 13.278 -19.493 -13.114 1.00 1.00 O ATOM 706 CB VAL A 49 15.111 -22.480 -13.255 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.877 -22.857 -12.433 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.296 -23.489 -14.390 1.00 1.00 C ATOM 0 H VAL A 49 17.015 -21.132 -14.044 1.00 1.00 H new ATOM 0 HA VAL A 49 14.289 -21.143 -14.727 1.00 1.00 H new ATOM 0 HB VAL A 49 15.991 -22.490 -12.612 1.00 1.00 H new ATOM 0 HG11 VAL A 49 14.010 -23.854 -12.013 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.745 -22.138 -11.625 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.996 -22.848 -13.075 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.429 -24.487 -13.972 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.416 -23.479 -15.033 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.176 -23.221 -14.975 1.00 1.00 H new ATOM 718 N LEU A 50 14.791 -20.180 -11.596 1.00 1.00 N ATOM 719 CA LEU A 50 14.237 -19.356 -10.528 1.00 1.00 C ATOM 720 C LEU A 50 13.979 -17.939 -11.028 1.00 1.00 C ATOM 721 O LEU A 50 13.177 -17.205 -10.452 1.00 1.00 O ATOM 722 CB LEU A 50 15.208 -19.313 -9.346 1.00 1.00 C ATOM 723 CG LEU A 50 15.453 -20.732 -8.821 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.491 -20.689 -7.700 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.146 -21.322 -8.278 1.00 1.00 C ATOM 0 H LEU A 50 15.601 -20.739 -11.326 1.00 1.00 H new ATOM 0 HA LEU A 50 13.292 -19.795 -10.206 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.151 -18.862 -9.655 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.801 -18.687 -8.552 1.00 1.00 H new ATOM 0 HG LEU A 50 15.818 -21.356 -9.637 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.665 -21.698 -7.327 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.425 -20.278 -8.084 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.124 -20.060 -6.889 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.329 -22.330 -7.907 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.775 -20.698 -7.465 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.404 -21.358 -9.076 1.00 1.00 H new ATOM 737 N TRP A 51 14.663 -17.561 -12.103 1.00 1.00 N ATOM 738 CA TRP A 51 14.497 -16.230 -12.672 1.00 1.00 C ATOM 739 C TRP A 51 13.317 -16.205 -13.639 1.00 1.00 C ATOM 740 O TRP A 51 12.507 -15.278 -13.622 1.00 1.00 O ATOM 741 CB TRP A 51 15.770 -15.813 -13.409 1.00 1.00 C ATOM 742 CG TRP A 51 15.533 -14.519 -14.116 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.788 -13.295 -13.601 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.998 -14.298 -15.453 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.444 -12.335 -14.536 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.952 -12.904 -15.695 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.552 -15.162 -16.469 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.481 -12.387 -16.902 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.077 -14.644 -17.686 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.042 -13.259 -17.901 1.00 1.00 C ATOM 0 H TRP A 51 15.333 -18.153 -12.594 1.00 1.00 H new ATOM 0 HA TRP A 51 14.303 -15.530 -11.859 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.594 -15.709 -12.703 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.058 -16.583 -14.124 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.194 -13.099 -12.620 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.542 -11.331 -14.388 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.575 -16.230 -16.313 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.456 -11.319 -17.063 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.737 -15.316 -18.460 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.676 -12.867 -18.838 1.00 1.00 H new ATOM 761 N THR A 52 13.228 -17.230 -14.480 1.00 1.00 N ATOM 762 CA THR A 52 12.142 -17.315 -15.450 1.00 1.00 C ATOM 763 C THR A 52 10.806 -17.504 -14.739 1.00 1.00 C ATOM 764 O THR A 52 9.801 -16.900 -15.114 1.00 1.00 O ATOM 765 CB THR A 52 12.385 -18.485 -16.405 1.00 1.00 C ATOM 766 OG1 THR A 52 13.383 -18.123 -17.350 1.00 1.00 O ATOM 767 CG2 THR A 52 11.086 -18.827 -17.137 1.00 1.00 C ATOM 0 H THR A 52 13.888 -18.007 -14.510 1.00 1.00 H new ATOM 0 HA THR A 52 12.111 -16.385 -16.018 1.00 1.00 H new ATOM 0 HB THR A 52 12.719 -19.354 -15.838 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.388 -17.150 -17.463 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.260 -19.661 -17.817 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.322 -19.105 -16.411 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.749 -17.960 -17.705 1.00 1.00 H new ATOM 775 N VAL A 53 10.804 -18.347 -13.711 1.00 1.00 N ATOM 776 CA VAL A 53 9.587 -18.609 -12.954 1.00 1.00 C ATOM 777 C VAL A 53 9.092 -17.333 -12.281 1.00 1.00 C ATOM 778 O VAL A 53 7.930 -16.952 -12.430 1.00 1.00 O ATOM 779 CB VAL A 53 9.851 -19.679 -11.894 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.700 -19.697 -10.888 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.958 -21.048 -12.570 1.00 1.00 C ATOM 0 H VAL A 53 11.626 -18.857 -13.386 1.00 1.00 H new ATOM 0 HA VAL A 53 8.821 -18.964 -13.643 1.00 1.00 H new ATOM 0 HB VAL A 53 10.783 -19.454 -11.375 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.889 -20.460 -10.133 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.622 -18.722 -10.407 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.768 -19.922 -11.406 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.146 -21.812 -11.816 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.026 -21.272 -13.089 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.778 -21.036 -13.288 1.00 1.00 H new ATOM 791 N PHE A 54 9.979 -16.677 -11.542 1.00 1.00 N ATOM 792 CA PHE A 54 9.621 -15.444 -10.851 1.00 1.00 C ATOM 793 C PHE A 54 8.924 -14.480 -11.805 1.00 1.00 C ATOM 794 O PHE A 54 8.303 -13.508 -11.377 1.00 1.00 O ATOM 795 CB PHE A 54 10.875 -14.782 -10.279 1.00 1.00 C ATOM 796 CG PHE A 54 10.792 -14.764 -8.772 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.063 -13.761 -8.122 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.443 -15.753 -8.022 1.00 1.00 C ATOM 799 CE1 PHE A 54 9.984 -13.745 -6.724 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.365 -15.736 -6.625 1.00 1.00 C ATOM 801 CZ PHE A 54 10.636 -14.733 -5.976 1.00 1.00 C ATOM 0 H PHE A 54 10.945 -16.975 -11.406 1.00 1.00 H new ATOM 0 HA PHE A 54 8.939 -15.690 -10.037 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.764 -15.326 -10.598 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.969 -13.765 -10.661 1.00 1.00 H new ATOM 0 HD1 PHE A 54 9.561 -12.999 -8.699 1.00 1.00 H new ATOM 0 HD2 PHE A 54 12.005 -16.528 -8.522 1.00 1.00 H new ATOM 0 HE1 PHE A 54 9.421 -12.971 -6.223 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.868 -16.497 -6.047 1.00 1.00 H new ATOM 0 HZ PHE A 54 10.576 -14.721 -4.898 1.00 1.00 H new ATOM 811 N ARG A 55 9.033 -14.757 -13.101 1.00 1.00 N ATOM 812 CA ARG A 55 8.409 -13.906 -14.108 1.00 1.00 C ATOM 813 C ARG A 55 7.116 -14.536 -14.617 1.00 1.00 C ATOM 814 O ARG A 55 6.255 -13.850 -15.165 1.00 1.00 O ATOM 815 CB ARG A 55 9.371 -13.692 -15.280 1.00 1.00 C ATOM 816 CG ARG A 55 10.256 -12.476 -14.999 1.00 1.00 C ATOM 817 CD ARG A 55 11.578 -12.621 -15.752 1.00 1.00 C ATOM 818 NE ARG A 55 11.364 -13.316 -17.016 1.00 1.00 N ATOM 819 CZ ARG A 55 10.943 -12.665 -18.095 1.00 1.00 C ATOM 820 NH1 ARG A 55 10.714 -11.382 -18.035 1.00 1.00 N ATOM 821 NH2 ARG A 55 10.758 -13.309 -19.216 1.00 1.00 N ATOM 0 H ARG A 55 9.543 -15.557 -13.476 1.00 1.00 H new ATOM 0 HA ARG A 55 8.175 -12.945 -13.650 1.00 1.00 H new ATOM 0 HB2 ARG A 55 9.988 -14.579 -15.424 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.810 -13.541 -16.202 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.747 -11.563 -15.309 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.443 -12.389 -13.929 1.00 1.00 H new ATOM 0 HD2 ARG A 55 12.009 -11.637 -15.938 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.294 -13.172 -15.142 1.00 1.00 H new ATOM 0 HE ARG A 55 11.541 -14.319 -17.073 1.00 1.00 H new ATOM 0 HH11 ARG A 55 10.858 -10.879 -17.160 1.00 1.00 H new ATOM 0 HH12 ARG A 55 10.391 -10.882 -18.863 1.00 1.00 H new ATOM 0 HH21 ARG A 55 10.937 -14.312 -19.263 1.00 1.00 H new ATOM 0 HH22 ARG A 55 10.435 -12.809 -20.044 1.00 1.00 H new ATOM 835 N LYS A 56 6.988 -15.847 -14.432 1.00 1.00 N ATOM 836 CA LYS A 56 5.793 -16.555 -14.877 1.00 1.00 C ATOM 837 C LYS A 56 4.788 -16.674 -13.735 1.00 1.00 C ATOM 838 O LYS A 56 3.579 -16.724 -13.962 1.00 1.00 O ATOM 839 CB LYS A 56 6.175 -17.948 -15.404 1.00 1.00 C ATOM 840 CG LYS A 56 6.010 -19.006 -14.298 1.00 1.00 C ATOM 841 CD LYS A 56 6.690 -20.321 -14.711 1.00 1.00 C ATOM 842 CE LYS A 56 5.740 -21.139 -15.588 1.00 1.00 C ATOM 843 NZ LYS A 56 6.529 -21.898 -16.601 1.00 1.00 N ATOM 0 H LYS A 56 7.689 -16.435 -13.982 1.00 1.00 H new ATOM 0 HA LYS A 56 5.328 -15.989 -15.684 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.548 -18.205 -16.258 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.206 -17.940 -15.757 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.445 -18.640 -13.368 1.00 1.00 H new ATOM 0 HG3 LYS A 56 4.951 -19.181 -14.108 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.611 -20.110 -15.254 1.00 1.00 H new ATOM 0 HD3 LYS A 56 6.966 -20.893 -13.825 1.00 1.00 H new ATOM 0 HE2 LYS A 56 5.161 -21.827 -14.972 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.028 -20.480 -16.085 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.884 -22.454 -17.198 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 7.063 -21.232 -17.195 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 7.191 -22.538 -16.117 1.00 1.00 H new ATOM 857 N LYS A 57 5.296 -16.717 -12.508 1.00 1.00 N ATOM 858 CA LYS A 57 4.434 -16.829 -11.337 1.00 1.00 C ATOM 859 C LYS A 57 4.282 -15.474 -10.654 1.00 1.00 C ATOM 860 O LYS A 57 3.408 -15.290 -9.807 1.00 1.00 O ATOM 861 CB LYS A 57 5.022 -17.839 -10.350 1.00 1.00 C ATOM 862 CG LYS A 57 3.894 -18.473 -9.535 1.00 1.00 C ATOM 863 CD LYS A 57 4.430 -18.900 -8.167 1.00 1.00 C ATOM 864 CE LYS A 57 3.477 -19.920 -7.541 1.00 1.00 C ATOM 865 NZ LYS A 57 3.636 -21.234 -8.225 1.00 1.00 N ATOM 0 H LYS A 57 6.294 -16.676 -12.299 1.00 1.00 H new ATOM 0 HA LYS A 57 3.452 -17.171 -11.662 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.574 -18.610 -10.888 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.731 -17.344 -9.686 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.077 -17.763 -9.411 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.489 -19.336 -10.064 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.425 -19.333 -8.273 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.529 -18.031 -7.516 1.00 1.00 H new ATOM 0 HE2 LYS A 57 3.687 -20.024 -6.477 1.00 1.00 H new ATOM 0 HE3 LYS A 57 2.447 -19.574 -7.630 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 3.282 -21.992 -7.607 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 3.095 -21.231 -9.113 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.642 -21.398 -8.433 1.00 1.00 H new ATOM 879 N GLY A 58 5.140 -14.530 -11.027 1.00 1.00 N ATOM 880 CA GLY A 58 5.093 -13.195 -10.442 1.00 1.00 C ATOM 881 C GLY A 58 4.091 -12.313 -11.179 1.00 1.00 C ATOM 882 O GLY A 58 3.466 -11.436 -10.584 1.00 1.00 O ATOM 0 H GLY A 58 5.871 -14.663 -11.726 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.818 -13.264 -9.390 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.083 -12.740 -10.483 1.00 1.00 H new ATOM 886 N HIS A 59 3.942 -12.552 -12.478 1.00 1.00 N ATOM 887 CA HIS A 59 3.012 -11.774 -13.287 1.00 1.00 C ATOM 888 C HIS A 59 1.599 -11.869 -12.719 1.00 1.00 C ATOM 889 O HIS A 59 0.715 -11.099 -13.096 1.00 1.00 O ATOM 890 CB HIS A 59 3.019 -12.284 -14.729 1.00 1.00 C ATOM 891 CG HIS A 59 1.646 -12.778 -15.094 1.00 1.00 C ATOM 892 ND1 HIS A 59 0.680 -11.944 -15.634 1.00 1.00 N ATOM 893 CD2 HIS A 59 1.062 -14.017 -15.001 1.00 1.00 C ATOM 894 CE1 HIS A 59 -0.424 -12.685 -15.845 1.00 1.00 C ATOM 895 NE2 HIS A 59 -0.244 -13.956 -15.477 1.00 1.00 N ATOM 0 H HIS A 59 4.450 -13.273 -12.990 1.00 1.00 H new ATOM 0 HA HIS A 59 3.330 -10.732 -13.270 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.322 -11.486 -15.407 1.00 1.00 H new ATOM 0 HB3 HIS A 59 3.747 -13.088 -14.838 1.00 1.00 H new ATOM 0 HD2 HIS A 59 1.543 -14.904 -14.617 1.00 1.00 H new ATOM 0 HE1 HIS A 59 -1.343 -12.299 -16.261 1.00 1.00 H new ATOM 0 HE2 HIS A 59 -0.919 -14.719 -15.533 1.00 1.00 H new