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= 0 K(o=0,f=-1.4) USER MOD Single : A 16 GLN : amide:sc= 0.00158 X(o=0.0016,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot -106:sc= 0.12 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0375 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 77:sc= 0.125 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -179:sc= 0 (180deg=-0.000718) USER MOD Single : A 43 THR OG1 : rot -171:sc= 1.17 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -2.23 F(o=-3.8!,f=-2.2) USER MOD Single : A 52 THR OG1 : rot -9:sc= 0.616 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= -0.0329 X(o=-0.033,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 26.531 -9.005 -0.586 1.00 1.00 N ATOM 165 CA GLY A 12 25.971 -10.332 -0.362 1.00 1.00 C ATOM 166 C GLY A 12 26.822 -11.403 -1.033 1.00 1.00 C ATOM 167 O GLY A 12 26.317 -12.458 -1.421 1.00 1.00 O ATOM 0 HA2 GLY A 12 25.909 -10.529 0.708 1.00 1.00 H new ATOM 0 HA3 GLY A 12 24.954 -10.372 -0.753 1.00 1.00 H new ATOM 171 N ALA A 13 28.115 -11.123 -1.164 1.00 1.00 N ATOM 172 CA ALA A 13 29.038 -12.067 -1.790 1.00 1.00 C ATOM 173 C ALA A 13 30.252 -12.305 -0.896 1.00 1.00 C ATOM 174 O ALA A 13 30.876 -13.365 -0.952 1.00 1.00 O ATOM 175 CB ALA A 13 29.499 -11.525 -3.144 1.00 1.00 C ATOM 0 H ALA A 13 28.547 -10.255 -0.847 1.00 1.00 H new ATOM 0 HA ALA A 13 28.517 -13.013 -1.934 1.00 1.00 H new ATOM 0 HB1 ALA A 13 30.187 -12.234 -3.605 1.00 1.00 H new ATOM 0 HB2 ALA A 13 28.635 -11.384 -3.793 1.00 1.00 H new ATOM 0 HB3 ALA A 13 30.005 -10.570 -3.001 1.00 1.00 H new ATOM 181 N ASP A 14 30.580 -11.315 -0.073 1.00 1.00 N ATOM 182 CA ASP A 14 31.721 -11.431 0.828 1.00 1.00 C ATOM 183 C ASP A 14 31.267 -11.906 2.204 1.00 1.00 C ATOM 184 O ASP A 14 32.017 -12.564 2.924 1.00 1.00 O ATOM 185 CB ASP A 14 32.424 -10.080 0.960 1.00 1.00 C ATOM 186 CG ASP A 14 33.458 -9.919 -0.149 1.00 1.00 C ATOM 187 OD1 ASP A 14 33.097 -10.101 -1.300 1.00 1.00 O ATOM 188 OD2 ASP A 14 34.596 -9.612 0.168 1.00 1.00 O ATOM 0 H ASP A 14 30.077 -10.430 -0.011 1.00 1.00 H new ATOM 0 HA ASP A 14 32.416 -12.161 0.412 1.00 1.00 H new ATOM 0 HB2 ASP A 14 31.693 -9.274 0.906 1.00 1.00 H new ATOM 0 HB3 ASP A 14 32.909 -10.007 1.934 1.00 1.00 H new ATOM 193 N ASN A 15 30.032 -11.569 2.560 1.00 1.00 N ATOM 194 CA ASN A 15 29.484 -11.967 3.851 1.00 1.00 C ATOM 195 C ASN A 15 29.633 -13.470 4.054 1.00 1.00 C ATOM 196 O ASN A 15 29.858 -13.936 5.170 1.00 1.00 O ATOM 197 CB ASN A 15 28.005 -11.582 3.930 1.00 1.00 C ATOM 198 CG ASN A 15 27.867 -10.107 4.288 1.00 1.00 C ATOM 199 OD1 ASN A 15 28.797 -9.327 4.082 1.00 1.00 O ATOM 200 ND2 ASN A 15 26.754 -9.674 4.815 1.00 1.00 N ATOM 0 H ASN A 15 29.396 -11.025 1.977 1.00 1.00 H new ATOM 0 HA ASN A 15 30.036 -11.450 4.636 1.00 1.00 H new ATOM 0 HB2 ASN A 15 27.518 -11.780 2.975 1.00 1.00 H new ATOM 0 HB3 ASN A 15 27.501 -12.195 4.678 1.00 1.00 H new ATOM 0 HD21 ASN A 15 26.654 -8.688 5.057 1.00 1.00 H new ATOM 0 HD22 ASN A 15 25.984 -10.322 4.985 1.00 1.00 H new ATOM 207 N GLN A 16 29.507 -14.223 2.966 1.00 1.00 N ATOM 208 CA GLN A 16 29.630 -15.674 3.038 1.00 1.00 C ATOM 209 C GLN A 16 31.053 -16.106 2.698 1.00 1.00 C ATOM 210 O GLN A 16 31.328 -17.293 2.526 1.00 1.00 O ATOM 211 CB GLN A 16 28.650 -16.331 2.064 1.00 1.00 C ATOM 212 CG GLN A 16 28.952 -15.863 0.639 1.00 1.00 C ATOM 213 CD GLN A 16 27.858 -16.343 -0.309 1.00 1.00 C ATOM 214 OE1 GLN A 16 27.811 -17.521 -0.659 1.00 1.00 O ATOM 215 NE2 GLN A 16 26.968 -15.494 -0.746 1.00 1.00 N ATOM 0 H GLN A 16 29.322 -13.857 2.032 1.00 1.00 H new ATOM 0 HA GLN A 16 29.397 -15.990 4.055 1.00 1.00 H new ATOM 0 HB2 GLN A 16 28.732 -17.416 2.126 1.00 1.00 H new ATOM 0 HB3 GLN A 16 27.626 -16.073 2.333 1.00 1.00 H new ATOM 0 HG2 GLN A 16 29.018 -14.775 0.611 1.00 1.00 H new ATOM 0 HG3 GLN A 16 29.919 -16.250 0.317 1.00 1.00 H new ATOM 0 HE21 GLN A 16 27.009 -14.517 -0.455 1.00 1.00 H new ATOM 0 HE22 GLN A 16 26.232 -15.807 -1.379 1.00 1.00 H new ATOM 224 N SER A 17 31.953 -15.131 2.605 1.00 1.00 N ATOM 225 CA SER A 17 33.347 -15.416 2.287 1.00 1.00 C ATOM 226 C SER A 17 34.217 -15.305 3.535 1.00 1.00 C ATOM 227 O SER A 17 35.024 -16.189 3.820 1.00 1.00 O ATOM 228 CB SER A 17 33.850 -14.439 1.225 1.00 1.00 C ATOM 229 OG SER A 17 35.112 -14.879 0.740 1.00 1.00 O ATOM 0 H SER A 17 31.743 -14.143 2.745 1.00 1.00 H new ATOM 0 HA SER A 17 33.411 -16.434 1.904 1.00 1.00 H new ATOM 0 HB2 SER A 17 33.135 -14.376 0.405 1.00 1.00 H new ATOM 0 HB3 SER A 17 33.939 -13.438 1.648 1.00 1.00 H new ATOM 0 HG SER A 17 35.436 -14.255 0.058 1.00 1.00 H new ATOM 235 N GLU A 18 34.045 -14.214 4.275 1.00 1.00 N ATOM 236 CA GLU A 18 34.821 -13.998 5.492 1.00 1.00 C ATOM 237 C GLU A 18 34.945 -15.295 6.285 1.00 1.00 C ATOM 238 O GLU A 18 35.895 -15.482 7.046 1.00 1.00 O ATOM 239 CB GLU A 18 34.149 -12.932 6.358 1.00 1.00 C ATOM 240 CG GLU A 18 34.011 -11.638 5.555 1.00 1.00 C ATOM 241 CD GLU A 18 33.396 -10.547 6.424 1.00 1.00 C ATOM 242 OE1 GLU A 18 32.297 -10.752 6.909 1.00 1.00 O ATOM 243 OE2 GLU A 18 34.034 -9.520 6.590 1.00 1.00 O ATOM 0 H GLU A 18 33.381 -13.471 4.056 1.00 1.00 H new ATOM 0 HA GLU A 18 35.818 -13.661 5.209 1.00 1.00 H new ATOM 0 HB2 GLU A 18 33.168 -13.278 6.683 1.00 1.00 H new ATOM 0 HB3 GLU A 18 34.738 -12.754 7.257 1.00 1.00 H new ATOM 0 HG2 GLU A 18 34.989 -11.319 5.194 1.00 1.00 H new ATOM 0 HG3 GLU A 18 33.388 -11.810 4.678 1.00 1.00 H new ATOM 250 N CYS A 19 33.978 -16.188 6.101 1.00 1.00 N ATOM 251 CA CYS A 19 33.988 -17.465 6.805 1.00 1.00 C ATOM 252 C CYS A 19 35.013 -18.411 6.187 1.00 1.00 C ATOM 253 O CYS A 19 35.701 -19.145 6.896 1.00 1.00 O ATOM 254 CB CYS A 19 32.600 -18.104 6.746 1.00 1.00 C ATOM 255 SG CYS A 19 32.487 -19.418 7.987 1.00 1.00 S ATOM 0 H CYS A 19 33.184 -16.053 5.476 1.00 1.00 H new ATOM 0 HA CYS A 19 34.260 -17.283 7.845 1.00 1.00 H new ATOM 0 HB2 CYS A 19 31.833 -17.351 6.927 1.00 1.00 H new ATOM 0 HB3 CYS A 19 32.418 -18.512 5.752 1.00 1.00 H new ATOM 0 HG CYS A 19 32.533 -20.576 7.398 1.00 1.00 H new ATOM 261 N GLU A 20 35.107 -18.389 4.860 1.00 1.00 N ATOM 262 CA GLU A 20 36.050 -19.250 4.154 1.00 1.00 C ATOM 263 C GLU A 20 37.248 -18.444 3.662 1.00 1.00 C ATOM 264 O GLU A 20 38.155 -18.986 3.031 1.00 1.00 O ATOM 265 CB GLU A 20 35.358 -19.915 2.962 1.00 1.00 C ATOM 266 CG GLU A 20 33.898 -20.208 3.315 1.00 1.00 C ATOM 267 CD GLU A 20 33.825 -21.014 4.608 1.00 1.00 C ATOM 268 OE1 GLU A 20 34.774 -21.725 4.893 1.00 1.00 O ATOM 269 OE2 GLU A 20 32.822 -20.908 5.293 1.00 1.00 O ATOM 0 H GLU A 20 34.546 -17.789 4.256 1.00 1.00 H new ATOM 0 HA GLU A 20 36.401 -20.016 4.846 1.00 1.00 H new ATOM 0 HB2 GLU A 20 35.408 -19.264 2.089 1.00 1.00 H new ATOM 0 HB3 GLU A 20 35.872 -20.840 2.699 1.00 1.00 H new ATOM 0 HG2 GLU A 20 33.348 -19.274 3.428 1.00 1.00 H new ATOM 0 HG3 GLU A 20 33.423 -20.761 2.505 1.00 1.00 H new ATOM 276 N TYR A 21 37.245 -17.148 3.953 1.00 1.00 N ATOM 277 CA TYR A 21 38.338 -16.277 3.534 1.00 1.00 C ATOM 278 C TYR A 21 39.646 -16.702 4.194 1.00 1.00 C ATOM 279 O TYR A 21 40.725 -16.513 3.634 1.00 1.00 O ATOM 280 CB TYR A 21 38.023 -14.829 3.912 1.00 1.00 C ATOM 281 CG TYR A 21 39.178 -13.942 3.520 1.00 1.00 C ATOM 282 CD1 TYR A 21 40.303 -13.849 4.350 1.00 1.00 C ATOM 283 CD2 TYR A 21 39.128 -13.211 2.327 1.00 1.00 C ATOM 284 CE1 TYR A 21 41.375 -13.025 3.986 1.00 1.00 C ATOM 285 CE2 TYR A 21 40.200 -12.387 1.963 1.00 1.00 C ATOM 286 CZ TYR A 21 41.323 -12.295 2.793 1.00 1.00 C ATOM 287 OH TYR A 21 42.380 -11.482 2.435 1.00 1.00 O ATOM 0 H TYR A 21 36.504 -16.679 4.474 1.00 1.00 H new ATOM 0 HA TYR A 21 38.447 -16.357 2.452 1.00 1.00 H new ATOM 0 HB2 TYR A 21 37.113 -14.501 3.410 1.00 1.00 H new ATOM 0 HB3 TYR A 21 37.841 -14.754 4.984 1.00 1.00 H new ATOM 0 HD1 TYR A 21 40.343 -14.413 5.270 1.00 1.00 H new ATOM 0 HD2 TYR A 21 38.261 -13.283 1.687 1.00 1.00 H new ATOM 0 HE1 TYR A 21 42.242 -12.953 4.626 1.00 1.00 H new ATOM 0 HE2 TYR A 21 40.160 -11.823 1.043 1.00 1.00 H new ATOM 0 HH TYR A 21 42.183 -11.048 1.579 1.00 1.00 H new ATOM 297 N THR A 22 39.541 -17.273 5.388 1.00 1.00 N ATOM 298 CA THR A 22 40.722 -17.720 6.119 1.00 1.00 C ATOM 299 C THR A 22 41.203 -19.069 5.596 1.00 1.00 C ATOM 300 O THR A 22 42.307 -19.509 5.915 1.00 1.00 O ATOM 301 CB THR A 22 40.400 -17.833 7.610 1.00 1.00 C ATOM 302 OG1 THR A 22 39.138 -18.467 7.771 1.00 1.00 O ATOM 303 CG2 THR A 22 40.355 -16.438 8.233 1.00 1.00 C ATOM 0 H THR A 22 38.656 -17.437 5.869 1.00 1.00 H new ATOM 0 HA THR A 22 41.514 -16.986 5.972 1.00 1.00 H new ATOM 0 HB THR A 22 41.171 -18.423 8.105 1.00 1.00 H new ATOM 0 HG1 THR A 22 38.929 -18.543 8.726 1.00 1.00 H new ATOM 0 HG21 THR A 22 40.125 -16.521 9.295 1.00 1.00 H new ATOM 0 HG22 THR A 22 41.323 -15.952 8.108 1.00 1.00 H new ATOM 0 HG23 THR A 22 39.585 -15.844 7.741 1.00 1.00 H new ATOM 311 N ASP A 23 40.367 -19.720 4.793 1.00 1.00 N ATOM 312 CA ASP A 23 40.715 -21.023 4.231 1.00 1.00 C ATOM 313 C ASP A 23 41.026 -20.903 2.743 1.00 1.00 C ATOM 314 O ASP A 23 42.110 -21.275 2.296 1.00 1.00 O ATOM 315 CB ASP A 23 39.558 -22.003 4.435 1.00 1.00 C ATOM 316 CG ASP A 23 39.816 -22.867 5.665 1.00 1.00 C ATOM 317 OD1 ASP A 23 40.084 -22.304 6.713 1.00 1.00 O ATOM 318 OD2 ASP A 23 39.739 -24.078 5.540 1.00 1.00 O ATOM 0 H ASP A 23 39.449 -19.370 4.517 1.00 1.00 H new ATOM 0 HA ASP A 23 41.602 -21.393 4.745 1.00 1.00 H new ATOM 0 HB2 ASP A 23 38.623 -21.455 4.555 1.00 1.00 H new ATOM 0 HB3 ASP A 23 39.446 -22.635 3.554 1.00 1.00 H new ATOM 323 N TRP A 24 40.065 -20.386 1.982 1.00 1.00 N ATOM 324 CA TRP A 24 40.244 -20.224 0.542 1.00 1.00 C ATOM 325 C TRP A 24 41.656 -19.744 0.223 1.00 1.00 C ATOM 326 O TRP A 24 42.239 -20.130 -0.789 1.00 1.00 O ATOM 327 CB TRP A 24 39.229 -19.216 0.000 1.00 1.00 C ATOM 328 CG TRP A 24 39.893 -18.340 -1.013 1.00 1.00 C ATOM 329 CD1 TRP A 24 39.972 -18.605 -2.337 1.00 1.00 C ATOM 330 CD2 TRP A 24 40.569 -17.065 -0.810 1.00 1.00 C ATOM 331 NE1 TRP A 24 40.655 -17.575 -2.960 1.00 1.00 N ATOM 332 CE2 TRP A 24 41.043 -16.603 -2.061 1.00 1.00 C ATOM 333 CE3 TRP A 24 40.815 -16.273 0.326 1.00 1.00 C ATOM 334 CZ2 TRP A 24 41.737 -15.397 -2.180 1.00 1.00 C ATOM 335 CZ3 TRP A 24 41.513 -15.060 0.209 1.00 1.00 C ATOM 336 CH2 TRP A 24 41.972 -14.623 -1.041 1.00 1.00 C ATOM 0 H TRP A 24 39.160 -20.074 2.335 1.00 1.00 H new ATOM 0 HA TRP A 24 40.087 -21.193 0.067 1.00 1.00 H new ATOM 0 HB2 TRP A 24 38.386 -19.739 -0.452 1.00 1.00 H new ATOM 0 HB3 TRP A 24 38.830 -18.611 0.814 1.00 1.00 H new ATOM 0 HD1 TRP A 24 39.568 -19.478 -2.828 1.00 1.00 H new ATOM 0 HE1 TRP A 24 40.848 -17.539 -3.961 1.00 1.00 H new ATOM 0 HE3 TRP A 24 40.465 -16.600 1.294 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 42.089 -15.065 -3.145 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 41.697 -14.460 1.088 1.00 1.00 H new ATOM 0 HH2 TRP A 24 42.507 -13.688 -1.124 1.00 1.00 H new ATOM 347 N LYS A 25 42.199 -18.898 1.091 1.00 1.00 N ATOM 348 CA LYS A 25 43.543 -18.372 0.889 1.00 1.00 C ATOM 349 C LYS A 25 44.532 -19.506 0.642 1.00 1.00 C ATOM 350 O LYS A 25 45.420 -19.393 -0.204 1.00 1.00 O ATOM 351 CB LYS A 25 43.979 -17.570 2.116 1.00 1.00 C ATOM 352 CG LYS A 25 45.091 -16.597 1.721 1.00 1.00 C ATOM 353 CD LYS A 25 45.674 -15.949 2.978 1.00 1.00 C ATOM 354 CE LYS A 25 46.477 -14.707 2.588 1.00 1.00 C ATOM 355 NZ LYS A 25 47.693 -14.612 3.445 1.00 1.00 N ATOM 0 H LYS A 25 41.733 -18.564 1.935 1.00 1.00 H new ATOM 0 HA LYS A 25 43.530 -17.721 0.015 1.00 1.00 H new ATOM 0 HB2 LYS A 25 43.130 -17.022 2.526 1.00 1.00 H new ATOM 0 HB3 LYS A 25 44.331 -18.243 2.897 1.00 1.00 H new ATOM 0 HG2 LYS A 25 45.873 -17.125 1.175 1.00 1.00 H new ATOM 0 HG3 LYS A 25 44.698 -15.831 1.053 1.00 1.00 H new ATOM 0 HD2 LYS A 25 44.872 -15.676 3.664 1.00 1.00 H new ATOM 0 HD3 LYS A 25 46.314 -16.659 3.502 1.00 1.00 H new ATOM 0 HE2 LYS A 25 46.763 -14.761 1.537 1.00 1.00 H new ATOM 0 HE3 LYS A 25 45.865 -13.813 2.707 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 48.239 -13.768 3.180 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 47.410 -14.542 4.443 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 48.280 -15.460 3.310 1.00 1.00 H new ATOM 369 N SER A 26 44.370 -20.597 1.386 1.00 1.00 N ATOM 370 CA SER A 26 45.254 -21.750 1.244 1.00 1.00 C ATOM 371 C SER A 26 44.529 -22.904 0.559 1.00 1.00 C ATOM 372 O SER A 26 45.161 -23.832 0.053 1.00 1.00 O ATOM 373 CB SER A 26 45.744 -22.201 2.620 1.00 1.00 C ATOM 374 OG SER A 26 46.992 -21.580 2.901 1.00 1.00 O ATOM 0 H SER A 26 43.639 -20.707 2.089 1.00 1.00 H new ATOM 0 HA SER A 26 46.106 -21.457 0.630 1.00 1.00 H new ATOM 0 HB2 SER A 26 45.013 -21.936 3.384 1.00 1.00 H new ATOM 0 HB3 SER A 26 45.851 -23.285 2.643 1.00 1.00 H new ATOM 0 HG SER A 26 47.308 -21.866 3.783 1.00 1.00 H new ATOM 380 N SER A 27 43.200 -22.841 0.548 1.00 1.00 N ATOM 381 CA SER A 27 42.399 -23.888 -0.076 1.00 1.00 C ATOM 382 C SER A 27 41.856 -23.422 -1.423 1.00 1.00 C ATOM 383 O SER A 27 41.005 -24.081 -2.020 1.00 1.00 O ATOM 384 CB SER A 27 41.235 -24.267 0.840 1.00 1.00 C ATOM 385 OG SER A 27 41.699 -24.345 2.181 1.00 1.00 O ATOM 0 H SER A 27 42.659 -22.081 0.961 1.00 1.00 H new ATOM 0 HA SER A 27 43.036 -24.758 -0.237 1.00 1.00 H new ATOM 0 HB2 SER A 27 40.439 -23.527 0.761 1.00 1.00 H new ATOM 0 HB3 SER A 27 40.812 -25.224 0.533 1.00 1.00 H new ATOM 0 HG SER A 27 41.801 -23.441 2.545 1.00 1.00 H new ATOM 391 N GLY A 28 42.350 -22.283 -1.895 1.00 1.00 N ATOM 392 CA GLY A 28 41.902 -21.740 -3.171 1.00 1.00 C ATOM 393 C GLY A 28 42.648 -22.386 -4.334 1.00 1.00 C ATOM 394 O GLY A 28 42.378 -22.090 -5.499 1.00 1.00 O ATOM 0 H GLY A 28 43.055 -21.722 -1.417 1.00 1.00 H new ATOM 0 HA2 GLY A 28 40.831 -21.906 -3.285 1.00 1.00 H new ATOM 0 HA3 GLY A 28 42.061 -20.662 -3.187 1.00 1.00 H new ATOM 398 N ALA A 29 43.587 -23.271 -4.013 1.00 1.00 N ATOM 399 CA ALA A 29 44.364 -23.953 -5.041 1.00 1.00 C ATOM 400 C ALA A 29 43.831 -25.364 -5.262 1.00 1.00 C ATOM 401 O ALA A 29 44.592 -26.285 -5.561 1.00 1.00 O ATOM 402 CB ALA A 29 45.835 -24.018 -4.628 1.00 1.00 C ATOM 0 H ALA A 29 43.827 -23.531 -3.056 1.00 1.00 H new ATOM 0 HA ALA A 29 44.275 -23.392 -5.971 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.408 -24.529 -5.402 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.222 -23.007 -4.498 1.00 1.00 H new ATOM 0 HB3 ALA A 29 45.926 -24.564 -3.689 1.00 1.00 H new ATOM 408 N LEU A 30 42.520 -25.524 -5.113 1.00 1.00 N ATOM 409 CA LEU A 30 41.886 -26.828 -5.296 1.00 1.00 C ATOM 410 C LEU A 30 40.370 -26.726 -5.132 1.00 1.00 C ATOM 411 O LEU A 30 39.624 -27.527 -5.696 1.00 1.00 O ATOM 412 CB LEU A 30 42.439 -27.832 -4.281 1.00 1.00 C ATOM 413 CG LEU A 30 42.366 -27.237 -2.873 1.00 1.00 C ATOM 414 CD1 LEU A 30 41.550 -28.163 -1.970 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.781 -27.093 -2.308 1.00 1.00 C ATOM 0 H LEU A 30 41.877 -24.771 -4.867 1.00 1.00 H new ATOM 0 HA LEU A 30 42.108 -27.170 -6.307 1.00 1.00 H new ATOM 0 HB2 LEU A 30 41.868 -28.759 -4.324 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.471 -28.082 -4.527 1.00 1.00 H new ATOM 0 HG LEU A 30 41.889 -26.258 -2.916 1.00 1.00 H new ATOM 0 HD11 LEU A 30 41.498 -27.740 -0.967 1.00 1.00 H new ATOM 0 HD12 LEU A 30 40.542 -28.268 -2.372 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.027 -29.142 -1.926 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.731 -26.669 -1.305 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.257 -28.073 -2.265 1.00 1.00 H new ATOM 0 HD23 LEU A 30 44.364 -26.434 -2.951 1.00 1.00 H new ATOM 446 N PRO A 32 38.429 -24.141 -6.132 1.00 1.00 N ATOM 447 CA PRO A 32 37.789 -23.536 -7.339 1.00 1.00 C ATOM 448 C PRO A 32 37.329 -24.597 -8.334 1.00 1.00 C ATOM 449 O PRO A 32 36.489 -24.332 -9.194 1.00 1.00 O ATOM 450 CB PRO A 32 38.884 -22.654 -7.951 1.00 1.00 C ATOM 451 CG PRO A 32 39.889 -22.446 -6.869 1.00 1.00 C ATOM 452 CD PRO A 32 39.818 -23.678 -5.972 1.00 1.00 C ATOM 0 HA PRO A 32 36.891 -22.975 -7.079 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.336 -23.137 -8.817 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.475 -21.703 -8.293 1.00 1.00 H new ATOM 0 HG2 PRO A 32 40.889 -22.326 -7.286 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.669 -21.541 -6.303 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.533 -24.441 -6.280 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.042 -23.432 -4.934 1.00 1.00 H new ATOM 460 N ALA A 33 37.886 -25.797 -8.211 1.00 1.00 N ATOM 461 CA ALA A 33 37.526 -26.890 -9.106 1.00 1.00 C ATOM 462 C ALA A 33 36.065 -27.282 -8.915 1.00 1.00 C ATOM 463 O ALA A 33 35.239 -27.088 -9.807 1.00 1.00 O ATOM 464 CB ALA A 33 38.421 -28.101 -8.838 1.00 1.00 C ATOM 0 H ALA A 33 38.583 -26.036 -7.506 1.00 1.00 H new ATOM 0 HA ALA A 33 37.668 -26.554 -10.133 1.00 1.00 H new ATOM 0 HB1 ALA A 33 38.145 -28.913 -9.511 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.463 -27.828 -9.006 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.294 -28.426 -7.805 1.00 1.00 H new ATOM 470 N ILE A 34 35.752 -27.832 -7.746 1.00 1.00 N ATOM 471 CA ILE A 34 34.385 -28.245 -7.451 1.00 1.00 C ATOM 472 C ILE A 34 33.440 -27.052 -7.537 1.00 1.00 C ATOM 473 O ILE A 34 32.328 -27.164 -8.050 1.00 1.00 O ATOM 474 CB ILE A 34 34.314 -28.857 -6.051 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.771 -30.316 -6.112 1.00 1.00 C ATOM 476 CG2 ILE A 34 32.873 -28.797 -5.539 1.00 1.00 C ATOM 477 CD1 ILE A 34 36.144 -30.395 -6.780 1.00 1.00 C ATOM 0 H ILE A 34 36.420 -28.001 -6.994 1.00 1.00 H new ATOM 0 HA ILE A 34 34.081 -28.990 -8.186 1.00 1.00 H new ATOM 0 HB ILE A 34 34.962 -28.298 -5.376 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.820 -30.735 -5.107 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.049 -30.911 -6.671 1.00 1.00 H new ATOM 0 HG21 ILE A 34 32.823 -29.233 -4.541 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.544 -27.759 -5.498 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.224 -29.356 -6.213 1.00 1.00 H new ATOM 0 HD11 ILE A 34 36.468 -31.435 -6.823 1.00 1.00 H new ATOM 0 HD12 ILE A 34 36.080 -29.993 -7.791 1.00 1.00 H new ATOM 0 HD13 ILE A 34 36.863 -29.814 -6.203 1.00 1.00 H new ATOM 489 N TYR A 35 33.895 -25.910 -7.034 1.00 1.00 N ATOM 490 CA TYR A 35 33.084 -24.700 -7.062 1.00 1.00 C ATOM 491 C TYR A 35 32.547 -24.454 -8.467 1.00 1.00 C ATOM 492 O TYR A 35 31.352 -24.225 -8.656 1.00 1.00 O ATOM 493 CB TYR A 35 33.922 -23.501 -6.615 1.00 1.00 C ATOM 494 CG TYR A 35 33.264 -22.842 -5.426 1.00 1.00 C ATOM 495 CD1 TYR A 35 33.308 -23.457 -4.170 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.608 -21.613 -5.582 1.00 1.00 C ATOM 497 CE1 TYR A 35 32.698 -22.845 -3.069 1.00 1.00 C ATOM 498 CE2 TYR A 35 31.998 -21.002 -4.480 1.00 1.00 C ATOM 499 CZ TYR A 35 32.043 -21.618 -3.224 1.00 1.00 C ATOM 500 OH TYR A 35 31.440 -21.015 -2.138 1.00 1.00 O ATOM 0 H TYR A 35 34.814 -25.797 -6.605 1.00 1.00 H new ATOM 0 HA TYR A 35 32.244 -24.828 -6.380 1.00 1.00 H new ATOM 0 HB2 TYR A 35 34.929 -23.825 -6.353 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.019 -22.787 -7.433 1.00 1.00 H new ATOM 0 HD1 TYR A 35 33.813 -24.404 -4.050 1.00 1.00 H new ATOM 0 HD2 TYR A 35 32.573 -21.138 -6.551 1.00 1.00 H new ATOM 0 HE1 TYR A 35 32.733 -23.320 -2.100 1.00 1.00 H new ATOM 0 HE2 TYR A 35 31.493 -20.055 -4.599 1.00 1.00 H new ATOM 0 HH TYR A 35 31.032 -20.169 -2.418 1.00 1.00 H new ATOM 510 N MET A 36 33.439 -24.504 -9.451 1.00 1.00 N ATOM 511 CA MET A 36 33.047 -24.287 -10.838 1.00 1.00 C ATOM 512 C MET A 36 32.036 -25.341 -11.281 1.00 1.00 C ATOM 513 O MET A 36 30.924 -25.014 -11.696 1.00 1.00 O ATOM 514 CB MET A 36 34.278 -24.348 -11.744 1.00 1.00 C ATOM 515 CG MET A 36 34.915 -22.959 -11.833 1.00 1.00 C ATOM 516 SD MET A 36 33.864 -21.878 -12.835 1.00 1.00 S ATOM 517 CE MET A 36 33.595 -20.600 -11.583 1.00 1.00 C ATOM 0 H MET A 36 34.432 -24.692 -9.315 1.00 1.00 H new ATOM 0 HA MET A 36 32.586 -23.302 -10.915 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.998 -25.065 -11.350 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.995 -24.694 -12.738 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.040 -22.540 -10.835 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.909 -23.030 -12.275 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.944 -19.825 -11.988 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.127 -21.044 -10.704 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.551 -20.160 -11.301 1.00 1.00 H new ATOM 527 N LEU A 37 32.434 -26.606 -11.192 1.00 1.00 N ATOM 528 CA LEU A 37 31.560 -27.704 -11.587 1.00 1.00 C ATOM 529 C LEU A 37 30.258 -27.671 -10.796 1.00 1.00 C ATOM 530 O LEU A 37 29.320 -28.409 -11.100 1.00 1.00 O ATOM 531 CB LEU A 37 32.265 -29.042 -11.354 1.00 1.00 C ATOM 532 CG LEU A 37 31.632 -30.115 -12.241 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.432 -30.244 -13.538 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.642 -31.456 -11.502 1.00 1.00 C ATOM 0 H LEU A 37 33.351 -26.895 -10.852 1.00 1.00 H new ATOM 0 HA LEU A 37 31.329 -27.592 -12.646 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.327 -28.949 -11.580 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.186 -29.329 -10.305 1.00 1.00 H new ATOM 0 HG LEU A 37 30.605 -29.834 -12.474 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.980 -31.009 -14.170 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.428 -29.290 -14.065 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.459 -30.526 -13.306 1.00 1.00 H new ATOM 0 HD21 LEU A 37 31.191 -32.222 -12.133 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.670 -31.736 -11.270 1.00 1.00 H new ATOM 0 HD23 LEU A 37 31.072 -31.366 -10.577 1.00 1.00 H new ATOM 546 N VAL A 38 30.208 -26.813 -9.778 1.00 1.00 N ATOM 547 CA VAL A 38 29.015 -26.689 -8.944 1.00 1.00 C ATOM 548 C VAL A 38 28.407 -25.298 -9.078 1.00 1.00 C ATOM 549 O VAL A 38 27.279 -25.059 -8.645 1.00 1.00 O ATOM 550 CB VAL A 38 29.372 -26.952 -7.481 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.212 -26.515 -6.584 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.633 -28.447 -7.282 1.00 1.00 C ATOM 0 H VAL A 38 30.976 -26.197 -9.512 1.00 1.00 H new ATOM 0 HA VAL A 38 28.284 -27.425 -9.279 1.00 1.00 H new ATOM 0 HB VAL A 38 30.266 -26.387 -7.219 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.468 -26.703 -5.541 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.024 -25.451 -6.725 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.317 -27.080 -6.846 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.888 -28.636 -6.239 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.738 -29.011 -7.545 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.459 -28.760 -7.920 1.00 1.00 H new ATOM 562 N PHE A 39 29.157 -24.382 -9.681 1.00 1.00 N ATOM 563 CA PHE A 39 28.674 -23.019 -9.865 1.00 1.00 C ATOM 564 C PHE A 39 28.033 -22.860 -11.239 1.00 1.00 C ATOM 565 O PHE A 39 26.905 -22.381 -11.354 1.00 1.00 O ATOM 566 CB PHE A 39 29.831 -22.028 -9.723 1.00 1.00 C ATOM 567 CG PHE A 39 29.312 -20.620 -9.896 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.553 -20.024 -8.882 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.592 -19.912 -11.070 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.073 -18.719 -9.043 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.112 -18.606 -11.231 1.00 1.00 C ATOM 572 CZ PHE A 39 28.353 -18.009 -10.217 1.00 1.00 C ATOM 0 H PHE A 39 30.093 -24.556 -10.047 1.00 1.00 H new ATOM 0 HA PHE A 39 27.926 -22.814 -9.100 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.299 -22.137 -8.745 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.598 -22.239 -10.468 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.338 -20.571 -7.976 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.178 -20.372 -11.852 1.00 1.00 H new ATOM 0 HE1 PHE A 39 27.486 -18.259 -8.261 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.327 -18.059 -12.137 1.00 1.00 H new ATOM 0 HZ PHE A 39 27.984 -17.002 -10.340 1.00 1.00 H new ATOM 582 N LEU A 40 28.756 -23.264 -12.277 1.00 1.00 N ATOM 583 CA LEU A 40 28.241 -23.158 -13.639 1.00 1.00 C ATOM 584 C LEU A 40 27.156 -24.199 -13.884 1.00 1.00 C ATOM 585 O LEU A 40 26.436 -24.136 -14.881 1.00 1.00 O ATOM 586 CB LEU A 40 29.376 -23.348 -14.648 1.00 1.00 C ATOM 587 CG LEU A 40 29.921 -24.773 -14.543 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.424 -25.600 -15.729 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.452 -24.735 -14.555 1.00 1.00 C ATOM 0 H LEU A 40 29.691 -23.664 -12.205 1.00 1.00 H new ATOM 0 HA LEU A 40 27.810 -22.165 -13.766 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.013 -23.160 -15.659 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.172 -22.628 -14.456 1.00 1.00 H new ATOM 0 HG LEU A 40 29.574 -25.226 -13.614 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.813 -26.615 -15.653 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.334 -25.627 -15.722 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.770 -25.148 -16.658 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.842 -25.750 -14.480 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.797 -24.281 -15.484 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.808 -24.146 -13.709 1.00 1.00 H new ATOM 601 N LEU A 41 27.037 -25.151 -12.966 1.00 1.00 N ATOM 602 CA LEU A 41 26.028 -26.194 -13.091 1.00 1.00 C ATOM 603 C LEU A 41 24.707 -25.714 -12.505 1.00 1.00 C ATOM 604 O LEU A 41 23.641 -25.942 -13.076 1.00 1.00 O ATOM 605 CB LEU A 41 26.484 -27.457 -12.358 1.00 1.00 C ATOM 606 CG LEU A 41 26.705 -28.584 -13.369 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.318 -29.792 -12.661 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.363 -28.981 -13.987 1.00 1.00 C ATOM 0 H LEU A 41 27.622 -25.222 -12.133 1.00 1.00 H new ATOM 0 HA LEU A 41 25.891 -26.423 -14.148 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.406 -27.260 -11.811 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.735 -27.754 -11.624 1.00 1.00 H new ATOM 0 HG LEU A 41 27.381 -28.243 -14.153 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.475 -30.595 -13.381 1.00 1.00 H new ATOM 0 HD12 LEU A 41 28.273 -29.509 -12.219 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.643 -30.135 -11.877 1.00 1.00 H new ATOM 0 HD21 LEU A 41 25.518 -29.784 -14.708 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.688 -29.323 -13.202 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.926 -28.120 -14.492 1.00 1.00 H new ATOM 620 N GLY A 42 24.788 -25.041 -11.361 1.00 1.00 N ATOM 621 CA GLY A 42 23.595 -24.525 -10.703 1.00 1.00 C ATOM 622 C GLY A 42 23.205 -23.165 -11.273 1.00 1.00 C ATOM 623 O GLY A 42 22.085 -22.978 -11.746 1.00 1.00 O ATOM 0 H GLY A 42 25.662 -24.842 -10.874 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.771 -25.227 -10.831 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.775 -24.437 -9.632 1.00 1.00 H new ATOM 627 N THR A 43 24.137 -22.217 -11.232 1.00 1.00 N ATOM 628 CA THR A 43 23.874 -20.878 -11.750 1.00 1.00 C ATOM 629 C THR A 43 23.195 -20.949 -13.115 1.00 1.00 C ATOM 630 O THR A 43 22.658 -19.956 -13.604 1.00 1.00 O ATOM 631 CB THR A 43 25.185 -20.104 -11.874 1.00 1.00 C ATOM 632 OG1 THR A 43 25.780 -19.974 -10.590 1.00 1.00 O ATOM 633 CG2 THR A 43 24.910 -18.716 -12.454 1.00 1.00 C ATOM 0 H THR A 43 25.073 -22.349 -10.849 1.00 1.00 H new ATOM 0 HA THR A 43 23.209 -20.366 -11.055 1.00 1.00 H new ATOM 0 HB THR A 43 25.863 -20.643 -12.536 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.547 -19.366 -10.645 1.00 1.00 H new ATOM 0 HG21 THR A 43 25.847 -18.166 -12.541 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.455 -18.817 -13.439 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.231 -18.174 -11.795 1.00 1.00 H new ATOM 641 N THR A 44 23.225 -22.131 -13.721 1.00 1.00 N ATOM 642 CA THR A 44 22.614 -22.330 -15.029 1.00 1.00 C ATOM 643 C THR A 44 21.350 -23.174 -14.900 1.00 1.00 C ATOM 644 O THR A 44 20.429 -23.060 -15.710 1.00 1.00 O ATOM 645 CB THR A 44 23.608 -23.027 -15.960 1.00 1.00 C ATOM 646 OG1 THR A 44 24.493 -22.063 -16.512 1.00 1.00 O ATOM 647 CG2 THR A 44 22.856 -23.735 -17.086 1.00 1.00 C ATOM 0 H THR A 44 23.665 -22.963 -13.328 1.00 1.00 H new ATOM 0 HA THR A 44 22.346 -21.359 -15.445 1.00 1.00 H new ATOM 0 HB THR A 44 24.177 -23.763 -15.393 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.132 -22.508 -17.107 1.00 1.00 H new ATOM 0 HG21 THR A 44 23.569 -24.229 -17.745 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.180 -24.477 -16.662 1.00 1.00 H new ATOM 0 HG23 THR A 44 22.282 -23.004 -17.655 1.00 1.00 H new ATOM 655 N GLY A 45 21.317 -24.021 -13.874 1.00 1.00 N ATOM 656 CA GLY A 45 20.164 -24.886 -13.639 1.00 1.00 C ATOM 657 C GLY A 45 19.431 -24.482 -12.364 1.00 1.00 C ATOM 658 O GLY A 45 18.645 -25.255 -11.817 1.00 1.00 O ATOM 0 H GLY A 45 22.071 -24.127 -13.195 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.483 -24.829 -14.488 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.492 -25.923 -13.562 1.00 1.00 H new ATOM 662 N ASN A 46 19.694 -23.267 -11.896 1.00 1.00 N ATOM 663 CA ASN A 46 19.054 -22.770 -10.682 1.00 1.00 C ATOM 664 C ASN A 46 18.673 -21.302 -10.843 1.00 1.00 C ATOM 665 O ASN A 46 17.566 -20.895 -10.490 1.00 1.00 O ATOM 666 CB ASN A 46 20.001 -22.924 -9.490 1.00 1.00 C ATOM 667 CG ASN A 46 20.401 -21.549 -8.965 1.00 1.00 C ATOM 668 OD1 ASN A 46 21.405 -20.921 -9.511 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 19.782 -21.035 -8.033 1.00 1.00 N flip ATOM 0 H ASN A 46 20.341 -22.612 -12.334 1.00 1.00 H new ATOM 0 HA ASN A 46 18.150 -23.353 -10.505 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.516 -23.498 -8.700 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.889 -23.481 -9.789 1.00 1.00 H new ATOM 0 HD21 ASN A 46 18.997 -21.529 -7.608 1.00 1.00 H new ATOM 0 HD22 ASN A 46 20.054 -20.115 -7.686 1.00 1.00 H new ATOM 676 N GLY A 47 19.597 -20.512 -11.379 1.00 1.00 N ATOM 677 CA GLY A 47 19.347 -19.090 -11.582 1.00 1.00 C ATOM 678 C GLY A 47 18.311 -18.871 -12.679 1.00 1.00 C ATOM 679 O GLY A 47 17.379 -18.084 -12.518 1.00 1.00 O ATOM 0 H GLY A 47 20.519 -20.829 -11.679 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.998 -18.642 -10.652 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.277 -18.588 -11.849 1.00 1.00 H new ATOM 683 N LEU A 48 18.482 -19.572 -13.795 1.00 1.00 N ATOM 684 CA LEU A 48 17.556 -19.446 -14.914 1.00 1.00 C ATOM 685 C LEU A 48 16.136 -19.777 -14.463 1.00 1.00 C ATOM 686 O LEU A 48 15.198 -19.027 -14.732 1.00 1.00 O ATOM 687 CB LEU A 48 17.981 -20.389 -16.048 1.00 1.00 C ATOM 688 CG LEU A 48 16.926 -20.403 -17.163 1.00 1.00 C ATOM 689 CD1 LEU A 48 16.617 -18.972 -17.608 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.466 -21.196 -18.355 1.00 1.00 C ATOM 0 H LEU A 48 19.247 -20.229 -13.948 1.00 1.00 H new ATOM 0 HA LEU A 48 17.577 -18.418 -15.277 1.00 1.00 H new ATOM 0 HB2 LEU A 48 18.941 -20.070 -16.453 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.119 -21.397 -15.657 1.00 1.00 H new ATOM 0 HG LEU A 48 16.013 -20.867 -16.789 1.00 1.00 H new ATOM 0 HD11 LEU A 48 15.868 -18.991 -18.399 1.00 1.00 H new ATOM 0 HD12 LEU A 48 16.236 -18.402 -16.761 1.00 1.00 H new ATOM 0 HD13 LEU A 48 17.527 -18.503 -17.981 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.721 -21.210 -19.151 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.379 -20.726 -18.721 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.683 -22.218 -18.044 1.00 1.00 H new ATOM 702 N VAL A 49 15.986 -20.905 -13.777 1.00 1.00 N ATOM 703 CA VAL A 49 14.677 -21.326 -13.296 1.00 1.00 C ATOM 704 C VAL A 49 14.111 -20.299 -12.318 1.00 1.00 C ATOM 705 O VAL A 49 13.092 -19.666 -12.590 1.00 1.00 O ATOM 706 CB VAL A 49 14.786 -22.685 -12.604 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.593 -22.881 -11.667 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.791 -23.793 -13.660 1.00 1.00 C ATOM 0 H VAL A 49 16.749 -21.540 -13.543 1.00 1.00 H new ATOM 0 HA VAL A 49 14.006 -21.407 -14.151 1.00 1.00 H new ATOM 0 HB VAL A 49 15.710 -22.725 -12.027 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.672 -23.850 -11.175 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.587 -22.092 -10.915 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.668 -22.841 -12.242 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.869 -24.763 -13.169 1.00 1.00 H new ATOM 0 HG22 VAL A 49 13.867 -23.751 -14.236 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.641 -23.655 -14.328 1.00 1.00 H new ATOM 718 N LEU A 50 14.782 -20.140 -11.182 1.00 1.00 N ATOM 719 CA LEU A 50 14.335 -19.187 -10.173 1.00 1.00 C ATOM 720 C LEU A 50 14.013 -17.842 -10.813 1.00 1.00 C ATOM 721 O LEU A 50 13.155 -17.105 -10.331 1.00 1.00 O ATOM 722 CB LEU A 50 15.422 -19.002 -9.112 1.00 1.00 C ATOM 723 CG LEU A 50 15.295 -20.099 -8.053 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.661 -20.350 -7.411 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.301 -19.657 -6.978 1.00 1.00 C ATOM 0 H LEU A 50 15.629 -20.653 -10.938 1.00 1.00 H new ATOM 0 HA LEU A 50 13.432 -19.579 -9.704 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.408 -19.042 -9.575 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.328 -18.021 -8.647 1.00 1.00 H new ATOM 0 HG LEU A 50 14.940 -21.017 -8.522 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.570 -21.131 -6.657 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.370 -20.665 -8.176 1.00 1.00 H new ATOM 0 HD13 LEU A 50 17.017 -19.433 -6.942 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.210 -20.438 -6.223 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.656 -18.739 -6.509 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.327 -19.478 -7.434 1.00 1.00 H new ATOM 737 N TRP A 51 14.708 -17.529 -11.901 1.00 1.00 N ATOM 738 CA TRP A 51 14.486 -16.270 -12.601 1.00 1.00 C ATOM 739 C TRP A 51 13.194 -16.328 -13.408 1.00 1.00 C ATOM 740 O TRP A 51 12.356 -15.432 -13.322 1.00 1.00 O ATOM 741 CB TRP A 51 15.664 -15.978 -13.533 1.00 1.00 C ATOM 742 CG TRP A 51 15.357 -14.775 -14.364 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.654 -13.500 -14.023 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.703 -14.710 -15.664 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.223 -12.657 -15.032 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.631 -13.354 -16.064 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.169 -15.686 -16.525 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.050 -12.981 -17.277 1.00 1.00 C ATOM 749 CZ3 TRP A 51 13.584 -15.313 -17.746 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.525 -13.963 -18.121 1.00 1.00 C ATOM 0 H TRP A 51 15.425 -18.125 -12.315 1.00 1.00 H new ATOM 0 HA TRP A 51 14.402 -15.472 -11.863 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.569 -15.809 -12.950 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.855 -16.838 -14.175 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.147 -13.191 -13.113 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.330 -11.643 -15.015 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.209 -16.728 -16.245 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.007 -11.940 -17.561 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.177 -16.070 -18.400 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.074 -13.683 -19.061 1.00 1.00 H new ATOM 761 N THR A 52 13.038 -17.393 -14.188 1.00 1.00 N ATOM 762 CA THR A 52 11.839 -17.559 -15.000 1.00 1.00 C ATOM 763 C THR A 52 10.605 -17.647 -14.109 1.00 1.00 C ATOM 764 O THR A 52 9.630 -16.923 -14.309 1.00 1.00 O ATOM 765 CB THR A 52 11.954 -18.828 -15.848 1.00 1.00 C ATOM 766 OG1 THR A 52 12.719 -18.550 -17.013 1.00 1.00 O ATOM 767 CG2 THR A 52 10.558 -19.304 -16.254 1.00 1.00 C ATOM 0 H THR A 52 13.720 -18.147 -14.275 1.00 1.00 H new ATOM 0 HA THR A 52 11.740 -16.695 -15.657 1.00 1.00 H new ATOM 0 HB THR A 52 12.446 -19.608 -15.267 1.00 1.00 H new ATOM 0 HG1 THR A 52 12.878 -17.585 -17.077 1.00 1.00 H new ATOM 0 HG21 THR A 52 10.643 -20.208 -16.858 1.00 1.00 H new ATOM 0 HG22 THR A 52 9.972 -19.519 -15.360 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.063 -18.525 -16.834 1.00 1.00 H new ATOM 775 N VAL A 53 10.656 -18.538 -13.123 1.00 1.00 N ATOM 776 CA VAL A 53 9.538 -18.712 -12.204 1.00 1.00 C ATOM 777 C VAL A 53 9.108 -17.366 -11.630 1.00 1.00 C ATOM 778 O VAL A 53 7.959 -16.953 -11.785 1.00 1.00 O ATOM 779 CB VAL A 53 9.941 -19.650 -11.065 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.831 -19.683 -10.013 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.156 -21.060 -11.620 1.00 1.00 C ATOM 0 H VAL A 53 11.454 -19.146 -12.941 1.00 1.00 H new ATOM 0 HA VAL A 53 8.702 -19.146 -12.752 1.00 1.00 H new ATOM 0 HB VAL A 53 10.864 -19.292 -10.609 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.119 -20.352 -9.202 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.674 -18.679 -9.618 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.908 -20.042 -10.469 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.443 -21.730 -10.810 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.232 -21.417 -12.075 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.946 -21.039 -12.371 1.00 1.00 H new ATOM 791 N PHE A 54 10.039 -16.686 -10.968 1.00 1.00 N ATOM 792 CA PHE A 54 9.745 -15.386 -10.376 1.00 1.00 C ATOM 793 C PHE A 54 8.933 -14.534 -11.345 1.00 1.00 C ATOM 794 O PHE A 54 7.914 -13.952 -10.974 1.00 1.00 O ATOM 795 CB PHE A 54 11.048 -14.664 -10.028 1.00 1.00 C ATOM 796 CG PHE A 54 11.274 -14.726 -8.536 1.00 1.00 C ATOM 797 CD1 PHE A 54 11.588 -15.947 -7.927 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.170 -13.564 -7.761 1.00 1.00 C ATOM 799 CE1 PHE A 54 11.798 -16.006 -6.544 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.380 -13.623 -6.379 1.00 1.00 C ATOM 801 CZ PHE A 54 11.694 -14.844 -5.770 1.00 1.00 C ATOM 0 H PHE A 54 10.996 -17.010 -10.829 1.00 1.00 H new ATOM 0 HA PHE A 54 9.164 -15.542 -9.467 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.884 -15.126 -10.553 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.000 -13.626 -10.357 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.668 -16.843 -8.524 1.00 1.00 H new ATOM 0 HD2 PHE A 54 10.928 -12.622 -8.230 1.00 1.00 H new ATOM 0 HE1 PHE A 54 12.040 -16.948 -6.074 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.300 -12.727 -5.782 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.856 -14.889 -4.703 1.00 1.00 H new ATOM 811 N ARG A 55 9.394 -14.467 -12.589 1.00 1.00 N ATOM 812 CA ARG A 55 8.706 -13.685 -13.610 1.00 1.00 C ATOM 813 C ARG A 55 7.448 -14.408 -14.079 1.00 1.00 C ATOM 814 O ARG A 55 6.482 -13.778 -14.508 1.00 1.00 O ATOM 815 CB ARG A 55 9.637 -13.453 -14.800 1.00 1.00 C ATOM 816 CG ARG A 55 10.295 -12.077 -14.676 1.00 1.00 C ATOM 817 CD ARG A 55 11.539 -12.021 -15.564 1.00 1.00 C ATOM 818 NE ARG A 55 11.459 -13.034 -16.610 1.00 1.00 N ATOM 819 CZ ARG A 55 10.754 -12.827 -17.717 1.00 1.00 C ATOM 820 NH1 ARG A 55 10.118 -11.700 -17.884 1.00 1.00 N ATOM 821 NH2 ARG A 55 10.697 -13.749 -18.638 1.00 1.00 N ATOM 0 H ARG A 55 10.236 -14.942 -12.914 1.00 1.00 H new ATOM 0 HA ARG A 55 8.420 -12.726 -13.179 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.400 -14.230 -14.835 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.075 -13.516 -15.732 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.591 -11.298 -14.970 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.568 -11.885 -13.638 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.630 -11.032 -16.012 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.433 -12.181 -14.961 1.00 1.00 H new ATOM 0 HE ARG A 55 11.954 -13.918 -16.490 1.00 1.00 H new ATOM 0 HH11 ARG A 55 10.162 -10.978 -17.165 1.00 1.00 H new ATOM 0 HH12 ARG A 55 9.577 -11.541 -18.734 1.00 1.00 H new ATOM 0 HH21 ARG A 55 11.194 -14.630 -18.509 1.00 1.00 H new ATOM 0 HH22 ARG A 55 10.155 -13.589 -19.487 1.00 1.00 H new ATOM 835 N LYS A 56 7.471 -15.734 -13.995 1.00 1.00 N ATOM 836 CA LYS A 56 6.327 -16.536 -14.414 1.00 1.00 C ATOM 837 C LYS A 56 5.102 -16.208 -13.567 1.00 1.00 C ATOM 838 O LYS A 56 4.066 -15.799 -14.091 1.00 1.00 O ATOM 839 CB LYS A 56 6.660 -18.023 -14.279 1.00 1.00 C ATOM 840 CG LYS A 56 5.688 -18.844 -15.127 1.00 1.00 C ATOM 841 CD LYS A 56 6.354 -19.215 -16.454 1.00 1.00 C ATOM 842 CE LYS A 56 5.371 -20.010 -17.315 1.00 1.00 C ATOM 843 NZ LYS A 56 5.843 -21.418 -17.436 1.00 1.00 N ATOM 0 H LYS A 56 8.263 -16.273 -13.644 1.00 1.00 H new ATOM 0 HA LYS A 56 6.105 -16.304 -15.456 1.00 1.00 H new ATOM 0 HB2 LYS A 56 7.685 -18.207 -14.601 1.00 1.00 H new ATOM 0 HB3 LYS A 56 6.594 -18.328 -13.234 1.00 1.00 H new ATOM 0 HG2 LYS A 56 5.394 -19.746 -14.591 1.00 1.00 H new ATOM 0 HG3 LYS A 56 4.778 -18.273 -15.312 1.00 1.00 H new ATOM 0 HD2 LYS A 56 6.667 -18.313 -16.980 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.252 -19.805 -16.270 1.00 1.00 H new ATOM 0 HE2 LYS A 56 4.377 -19.985 -16.868 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.287 -19.557 -18.303 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.175 -21.959 -18.021 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 6.783 -21.432 -17.881 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 5.901 -21.847 -16.490 1.00 1.00 H new ATOM 857 N LYS A 57 5.228 -16.393 -12.258 1.00 1.00 N ATOM 858 CA LYS A 57 4.123 -16.117 -11.348 1.00 1.00 C ATOM 859 C LYS A 57 4.062 -14.629 -11.014 1.00 1.00 C ATOM 860 O LYS A 57 3.064 -14.144 -10.481 1.00 1.00 O ATOM 861 CB LYS A 57 4.293 -16.924 -10.059 1.00 1.00 C ATOM 862 CG LYS A 57 3.776 -18.348 -10.276 1.00 1.00 C ATOM 863 CD LYS A 57 4.577 -19.319 -9.409 1.00 1.00 C ATOM 864 CE LYS A 57 3.872 -20.677 -9.378 1.00 1.00 C ATOM 865 NZ LYS A 57 3.125 -20.821 -8.097 1.00 1.00 N ATOM 0 H LYS A 57 6.078 -16.730 -11.806 1.00 1.00 H new ATOM 0 HA LYS A 57 3.193 -16.407 -11.838 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.343 -16.947 -9.768 1.00 1.00 H new ATOM 0 HB3 LYS A 57 3.747 -16.448 -9.245 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.718 -18.405 -10.021 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.866 -18.623 -11.327 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.586 -19.430 -9.806 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.674 -18.925 -8.397 1.00 1.00 H new ATOM 0 HE2 LYS A 57 3.187 -20.762 -10.222 1.00 1.00 H new ATOM 0 HE3 LYS A 57 4.602 -21.480 -9.477 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 2.646 -21.744 -8.076 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 3.789 -20.757 -7.299 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 2.418 -20.062 -8.020 1.00 1.00 H new ATOM 879 N GLY A 58 5.135 -13.911 -11.330 1.00 1.00 N ATOM 880 CA GLY A 58 5.189 -12.479 -11.058 1.00 1.00 C ATOM 881 C GLY A 58 4.446 -11.693 -12.131 1.00 1.00 C ATOM 882 O GLY A 58 3.896 -10.624 -11.863 1.00 1.00 O ATOM 0 H GLY A 58 5.972 -14.293 -11.771 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.750 -12.274 -10.082 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.228 -12.152 -11.016 1.00 1.00 H new ATOM 886 N HIS A 59 4.432 -12.229 -13.348 1.00 1.00 N ATOM 887 CA HIS A 59 3.755 -11.568 -14.455 1.00 1.00 C ATOM 888 C HIS A 59 2.262 -11.437 -14.171 1.00 1.00 C ATOM 889 O HIS A 59 1.530 -10.796 -14.926 1.00 1.00 O ATOM 890 CB HIS A 59 3.962 -12.365 -15.745 1.00 1.00 C ATOM 891 CG HIS A 59 4.886 -11.608 -16.659 1.00 1.00 C ATOM 892 ND1 HIS A 59 4.581 -10.340 -17.133 1.00 1.00 N ATOM 893 CD2 HIS A 59 6.108 -11.925 -17.196 1.00 1.00 C ATOM 894 CE1 HIS A 59 5.600 -9.945 -17.917 1.00 1.00 C ATOM 895 NE2 HIS A 59 6.558 -10.874 -17.990 1.00 1.00 N ATOM 0 H HIS A 59 4.879 -13.113 -13.590 1.00 1.00 H new ATOM 0 HA HIS A 59 4.180 -10.571 -14.571 1.00 1.00 H new ATOM 0 HB2 HIS A 59 4.381 -13.345 -15.516 1.00 1.00 H new ATOM 0 HB3 HIS A 59 3.005 -12.535 -16.238 1.00 1.00 H new ATOM 0 HD2 HIS A 59 6.640 -12.850 -17.028 1.00 1.00 H new ATOM 0 HE1 HIS A 59 5.639 -8.993 -18.426 1.00 1.00 H new ATOM 0 HE2 HIS A 59 7.431 -10.824 -18.515 1.00 1.00 H new