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 Set 1.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.207 X(o=-0.21,f=0.14) USER MOD Single : A 16 GLN : amide:sc= -0.127 K(o=-0.13,f=-1.3!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -78:sc= -1.02 USER MOD Single : A 26 SER OG : rot 144:sc= -1.6 USER MOD Single : A 27 SER OG : rot -62:sc= 0.282 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 156:sc= 0.15 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.349! K(o=-0.35!,f=-1.4) USER MOD Single : A 52 THR OG1 : rot -1:sc= 1.27 USER MOD Single : A 56 LYS NZ :NH3+ 165:sc= -0.969 (180deg=-1.79) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HE2:sc= 0.136 K(o=0.14,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 63.682 -11.862 -1.608 1.00 1.00 N ATOM 165 CA GLY A 12 63.581 -12.010 -0.160 1.00 1.00 C ATOM 166 C GLY A 12 62.342 -11.303 0.374 1.00 1.00 C ATOM 167 O GLY A 12 61.785 -11.693 1.399 1.00 1.00 O ATOM 0 HA2 GLY A 12 63.541 -13.068 0.099 1.00 1.00 H new ATOM 0 HA3 GLY A 12 64.472 -11.599 0.315 1.00 1.00 H new ATOM 171 N ALA A 13 61.917 -10.259 -0.329 1.00 1.00 N ATOM 172 CA ALA A 13 60.741 -9.501 0.081 1.00 1.00 C ATOM 173 C ALA A 13 59.487 -10.052 -0.589 1.00 1.00 C ATOM 174 O ALA A 13 58.384 -9.931 -0.056 1.00 1.00 O ATOM 175 CB ALA A 13 60.915 -8.026 -0.288 1.00 1.00 C ATOM 0 H ALA A 13 62.366 -9.920 -1.180 1.00 1.00 H new ATOM 0 HA ALA A 13 60.631 -9.594 1.161 1.00 1.00 H new ATOM 0 HB1 ALA A 13 60.032 -7.467 0.022 1.00 1.00 H new ATOM 0 HB2 ALA A 13 61.794 -7.626 0.218 1.00 1.00 H new ATOM 0 HB3 ALA A 13 61.043 -7.933 -1.366 1.00 1.00 H new ATOM 181 N ASP A 14 59.668 -10.657 -1.760 1.00 1.00 N ATOM 182 CA ASP A 14 58.548 -11.227 -2.502 1.00 1.00 C ATOM 183 C ASP A 14 58.627 -12.750 -2.501 1.00 1.00 C ATOM 184 O ASP A 14 57.673 -13.431 -2.872 1.00 1.00 O ATOM 185 CB ASP A 14 58.562 -10.714 -3.943 1.00 1.00 C ATOM 186 CG ASP A 14 59.745 -11.311 -4.698 1.00 1.00 C ATOM 187 OD1 ASP A 14 60.847 -11.244 -4.179 1.00 1.00 O ATOM 188 OD2 ASP A 14 59.532 -11.822 -5.783 1.00 1.00 O ATOM 0 H ASP A 14 60.575 -10.765 -2.214 1.00 1.00 H new ATOM 0 HA ASP A 14 57.621 -10.922 -2.017 1.00 1.00 H new ATOM 0 HB2 ASP A 14 57.630 -10.980 -4.442 1.00 1.00 H new ATOM 0 HB3 ASP A 14 58.627 -9.626 -3.950 1.00 1.00 H new ATOM 193 N ASN A 15 59.774 -13.276 -2.083 1.00 1.00 N ATOM 194 CA ASN A 15 59.968 -14.721 -2.038 1.00 1.00 C ATOM 195 C ASN A 15 58.901 -15.377 -1.169 1.00 1.00 C ATOM 196 O ASN A 15 58.730 -16.596 -1.194 1.00 1.00 O ATOM 197 CB ASN A 15 61.354 -15.043 -1.477 1.00 1.00 C ATOM 198 CG ASN A 15 62.286 -15.472 -2.605 1.00 1.00 C ATOM 199 OD1 ASN A 15 63.364 -14.901 -2.773 1.00 1.00 O ATOM 200 ND2 ASN A 15 61.934 -16.451 -3.393 1.00 1.00 N ATOM 0 H ASN A 15 60.577 -12.729 -1.773 1.00 1.00 H new ATOM 0 HA ASN A 15 59.886 -15.112 -3.052 1.00 1.00 H new ATOM 0 HB2 ASN A 15 61.762 -14.169 -0.969 1.00 1.00 H new ATOM 0 HB3 ASN A 15 61.279 -15.837 -0.734 1.00 1.00 H new ATOM 0 HD21 ASN A 15 62.552 -16.744 -4.149 1.00 1.00 H new ATOM 0 HD22 ASN A 15 61.041 -16.923 -3.252 1.00 1.00 H new ATOM 207 N GLN A 16 58.187 -14.561 -0.401 1.00 1.00 N ATOM 208 CA GLN A 16 57.138 -15.074 0.474 1.00 1.00 C ATOM 209 C GLN A 16 55.783 -15.020 -0.223 1.00 1.00 C ATOM 210 O GLN A 16 54.801 -15.580 0.264 1.00 1.00 O ATOM 211 CB GLN A 16 57.084 -14.251 1.762 1.00 1.00 C ATOM 212 CG GLN A 16 56.238 -12.997 1.533 1.00 1.00 C ATOM 213 CD GLN A 16 56.581 -11.937 2.574 1.00 1.00 C ATOM 214 OE1 GLN A 16 57.748 -11.775 2.934 1.00 1.00 O ATOM 215 NE2 GLN A 16 55.631 -11.201 3.080 1.00 1.00 N ATOM 0 H GLN A 16 58.313 -13.549 -0.366 1.00 1.00 H new ATOM 0 HA GLN A 16 57.368 -16.112 0.715 1.00 1.00 H new ATOM 0 HB2 GLN A 16 56.658 -14.847 2.569 1.00 1.00 H new ATOM 0 HB3 GLN A 16 58.092 -13.971 2.070 1.00 1.00 H new ATOM 0 HG2 GLN A 16 56.417 -12.606 0.532 1.00 1.00 H new ATOM 0 HG3 GLN A 16 55.179 -13.247 1.593 1.00 1.00 H new ATOM 0 HE21 GLN A 16 54.666 -11.337 2.780 1.00 1.00 H new ATOM 0 HE22 GLN A 16 55.853 -10.489 3.776 1.00 1.00 H new ATOM 224 N SER A 17 55.738 -14.342 -1.366 1.00 1.00 N ATOM 225 CA SER A 17 54.496 -14.223 -2.122 1.00 1.00 C ATOM 226 C SER A 17 54.453 -15.249 -3.250 1.00 1.00 C ATOM 227 O SER A 17 53.478 -15.987 -3.393 1.00 1.00 O ATOM 228 CB SER A 17 54.375 -12.815 -2.706 1.00 1.00 C ATOM 229 OG SER A 17 53.151 -12.232 -2.276 1.00 1.00 O ATOM 0 H SER A 17 56.539 -13.871 -1.786 1.00 1.00 H new ATOM 0 HA SER A 17 53.662 -14.410 -1.446 1.00 1.00 H new ATOM 0 HB2 SER A 17 55.216 -12.202 -2.384 1.00 1.00 H new ATOM 0 HB3 SER A 17 54.409 -12.856 -3.795 1.00 1.00 H new ATOM 0 HG SER A 17 53.071 -11.329 -2.647 1.00 1.00 H new ATOM 235 N GLU A 18 55.514 -15.288 -4.048 1.00 1.00 N ATOM 236 CA GLU A 18 55.586 -16.228 -5.160 1.00 1.00 C ATOM 237 C GLU A 18 55.224 -17.635 -4.698 1.00 1.00 C ATOM 238 O GLU A 18 54.995 -18.528 -5.514 1.00 1.00 O ATOM 239 CB GLU A 18 56.998 -16.231 -5.751 1.00 1.00 C ATOM 240 CG GLU A 18 57.441 -14.791 -6.020 1.00 1.00 C ATOM 241 CD GLU A 18 58.755 -14.786 -6.794 1.00 1.00 C ATOM 242 OE1 GLU A 18 58.733 -15.140 -7.962 1.00 1.00 O ATOM 243 OE2 GLU A 18 59.763 -14.428 -6.209 1.00 1.00 O ATOM 0 H GLU A 18 56.330 -14.685 -3.947 1.00 1.00 H new ATOM 0 HA GLU A 18 54.873 -15.914 -5.922 1.00 1.00 H new ATOM 0 HB2 GLU A 18 57.691 -16.713 -5.062 1.00 1.00 H new ATOM 0 HB3 GLU A 18 57.015 -16.807 -6.676 1.00 1.00 H new ATOM 0 HG2 GLU A 18 56.673 -14.265 -6.588 1.00 1.00 H new ATOM 0 HG3 GLU A 18 57.562 -14.257 -5.078 1.00 1.00 H new ATOM 250 N CYS A 19 55.172 -17.826 -3.384 1.00 1.00 N ATOM 251 CA CYS A 19 54.835 -19.130 -2.823 1.00 1.00 C ATOM 252 C CYS A 19 53.323 -19.288 -2.703 1.00 1.00 C ATOM 253 O CYS A 19 52.786 -20.379 -2.891 1.00 1.00 O ATOM 254 CB CYS A 19 55.479 -19.287 -1.445 1.00 1.00 C ATOM 255 SG CYS A 19 56.163 -20.955 -1.285 1.00 1.00 S ATOM 0 H CYS A 19 55.357 -17.100 -2.692 1.00 1.00 H new ATOM 0 HA CYS A 19 55.216 -19.902 -3.492 1.00 1.00 H new ATOM 0 HB2 CYS A 19 56.267 -18.545 -1.313 1.00 1.00 H new ATOM 0 HB3 CYS A 19 54.740 -19.109 -0.664 1.00 1.00 H new ATOM 0 HG CYS A 19 56.713 -21.088 -0.114 1.00 1.00 H new ATOM 261 N GLU A 20 52.641 -18.192 -2.386 1.00 1.00 N ATOM 262 CA GLU A 20 51.190 -18.222 -2.241 1.00 1.00 C ATOM 263 C GLU A 20 50.512 -17.844 -3.554 1.00 1.00 C ATOM 264 O GLU A 20 49.478 -18.405 -3.913 1.00 1.00 O ATOM 265 CB GLU A 20 50.755 -17.250 -1.142 1.00 1.00 C ATOM 266 CG GLU A 20 51.830 -17.194 -0.055 1.00 1.00 C ATOM 267 CD GLU A 20 51.270 -16.529 1.198 1.00 1.00 C ATOM 268 OE1 GLU A 20 50.505 -17.175 1.895 1.00 1.00 O ATOM 269 OE2 GLU A 20 51.615 -15.384 1.443 1.00 1.00 O ATOM 0 H GLU A 20 53.066 -17.279 -2.226 1.00 1.00 H new ATOM 0 HA GLU A 20 50.892 -19.235 -1.970 1.00 1.00 H new ATOM 0 HB2 GLU A 20 50.596 -16.257 -1.562 1.00 1.00 H new ATOM 0 HB3 GLU A 20 49.806 -17.571 -0.713 1.00 1.00 H new ATOM 0 HG2 GLU A 20 52.174 -18.201 0.180 1.00 1.00 H new ATOM 0 HG3 GLU A 20 52.695 -16.638 -0.416 1.00 1.00 H new ATOM 276 N TYR A 21 51.101 -16.889 -4.265 1.00 1.00 N ATOM 277 CA TYR A 21 50.544 -16.442 -5.537 1.00 1.00 C ATOM 278 C TYR A 21 50.267 -17.634 -6.449 1.00 1.00 C ATOM 279 O TYR A 21 49.315 -17.623 -7.229 1.00 1.00 O ATOM 280 CB TYR A 21 51.519 -15.486 -6.226 1.00 1.00 C ATOM 281 CG TYR A 21 51.151 -15.355 -7.685 1.00 1.00 C ATOM 282 CD1 TYR A 21 51.628 -16.289 -8.613 1.00 1.00 C ATOM 283 CD2 TYR A 21 50.332 -14.303 -8.109 1.00 1.00 C ATOM 284 CE1 TYR A 21 51.287 -16.169 -9.966 1.00 1.00 C ATOM 285 CE2 TYR A 21 49.991 -14.182 -9.462 1.00 1.00 C ATOM 286 CZ TYR A 21 50.468 -15.115 -10.390 1.00 1.00 C ATOM 287 OH TYR A 21 50.132 -14.997 -11.723 1.00 1.00 O ATOM 0 H TYR A 21 51.958 -16.412 -3.985 1.00 1.00 H new ATOM 0 HA TYR A 21 49.605 -15.924 -5.340 1.00 1.00 H new ATOM 0 HB2 TYR A 21 51.489 -14.509 -5.743 1.00 1.00 H new ATOM 0 HB3 TYR A 21 52.539 -15.858 -6.129 1.00 1.00 H new ATOM 0 HD1 TYR A 21 52.259 -17.102 -8.285 1.00 1.00 H new ATOM 0 HD2 TYR A 21 49.963 -13.584 -7.393 1.00 1.00 H new ATOM 0 HE1 TYR A 21 51.655 -16.889 -10.682 1.00 1.00 H new ATOM 0 HE2 TYR A 21 49.360 -13.369 -9.789 1.00 1.00 H new ATOM 0 HH TYR A 21 49.558 -14.213 -11.847 1.00 1.00 H new ATOM 297 N THR A 22 51.106 -18.658 -6.346 1.00 1.00 N ATOM 298 CA THR A 22 50.943 -19.853 -7.167 1.00 1.00 C ATOM 299 C THR A 22 49.920 -20.797 -6.544 1.00 1.00 C ATOM 300 O THR A 22 49.810 -21.957 -6.940 1.00 1.00 O ATOM 301 CB THR A 22 52.284 -20.575 -7.309 1.00 1.00 C ATOM 302 OG1 THR A 22 53.271 -19.892 -6.548 1.00 1.00 O ATOM 303 CG2 THR A 22 52.699 -20.601 -8.781 1.00 1.00 C ATOM 0 H THR A 22 51.901 -18.686 -5.707 1.00 1.00 H new ATOM 0 HA THR A 22 50.587 -19.548 -8.151 1.00 1.00 H new ATOM 0 HB THR A 22 52.187 -21.597 -6.944 1.00 1.00 H new ATOM 0 HG1 THR A 22 53.565 -19.094 -7.035 1.00 1.00 H new ATOM 0 HG21 THR A 22 53.655 -21.116 -8.881 1.00 1.00 H new ATOM 0 HG22 THR A 22 51.942 -21.126 -9.363 1.00 1.00 H new ATOM 0 HG23 THR A 22 52.797 -19.580 -9.150 1.00 1.00 H new ATOM 311 N ASP A 23 49.172 -20.291 -5.568 1.00 1.00 N ATOM 312 CA ASP A 23 48.159 -21.097 -4.897 1.00 1.00 C ATOM 313 C ASP A 23 46.874 -20.301 -4.719 1.00 1.00 C ATOM 314 O ASP A 23 45.783 -20.867 -4.691 1.00 1.00 O ATOM 315 CB ASP A 23 48.673 -21.550 -3.530 1.00 1.00 C ATOM 316 CG ASP A 23 49.944 -22.376 -3.697 1.00 1.00 C ATOM 317 OD1 ASP A 23 49.829 -23.581 -3.848 1.00 1.00 O ATOM 318 OD2 ASP A 23 51.014 -21.792 -3.667 1.00 1.00 O ATOM 0 H ASP A 23 49.248 -19.333 -5.226 1.00 1.00 H new ATOM 0 HA ASP A 23 47.950 -21.971 -5.514 1.00 1.00 H new ATOM 0 HB2 ASP A 23 48.874 -20.682 -2.902 1.00 1.00 H new ATOM 0 HB3 ASP A 23 47.910 -22.141 -3.023 1.00 1.00 H new ATOM 323 N TRP A 24 47.009 -18.985 -4.600 1.00 1.00 N ATOM 324 CA TRP A 24 45.848 -18.128 -4.429 1.00 1.00 C ATOM 325 C TRP A 24 45.075 -18.015 -5.738 1.00 1.00 C ATOM 326 O TRP A 24 43.872 -18.271 -5.784 1.00 1.00 O ATOM 327 CB TRP A 24 46.285 -16.737 -3.966 1.00 1.00 C ATOM 328 CG TRP A 24 45.400 -15.704 -4.587 1.00 1.00 C ATOM 329 CD1 TRP A 24 44.207 -15.305 -4.090 1.00 1.00 C ATOM 330 CD2 TRP A 24 45.615 -14.936 -5.806 1.00 1.00 C ATOM 331 NE1 TRP A 24 43.675 -14.340 -4.927 1.00 1.00 N ATOM 332 CE2 TRP A 24 44.506 -14.078 -5.999 1.00 1.00 C ATOM 333 CE3 TRP A 24 46.652 -14.900 -6.755 1.00 1.00 C ATOM 334 CZ2 TRP A 24 44.429 -13.215 -7.093 1.00 1.00 C ATOM 335 CZ3 TRP A 24 46.579 -14.033 -7.857 1.00 1.00 C ATOM 336 CH2 TRP A 24 45.469 -13.192 -8.026 1.00 1.00 C ATOM 0 H TRP A 24 47.903 -18.494 -4.619 1.00 1.00 H new ATOM 0 HA TRP A 24 45.200 -18.570 -3.673 1.00 1.00 H new ATOM 0 HB2 TRP A 24 46.232 -16.671 -2.879 1.00 1.00 H new ATOM 0 HB3 TRP A 24 47.323 -16.558 -4.246 1.00 1.00 H new ATOM 0 HD1 TRP A 24 43.745 -15.678 -3.188 1.00 1.00 H new ATOM 0 HE1 TRP A 24 42.779 -13.879 -4.771 1.00 1.00 H new ATOM 0 HE3 TRP A 24 47.511 -15.544 -6.635 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 43.572 -12.570 -7.218 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 47.382 -14.013 -8.579 1.00 1.00 H new ATOM 0 HH2 TRP A 24 45.418 -12.528 -8.876 1.00 1.00 H new ATOM 347 N LYS A 25 45.774 -17.637 -6.804 1.00 1.00 N ATOM 348 CA LYS A 25 45.142 -17.503 -8.110 1.00 1.00 C ATOM 349 C LYS A 25 44.299 -18.737 -8.410 1.00 1.00 C ATOM 350 O LYS A 25 43.221 -18.640 -8.997 1.00 1.00 O ATOM 351 CB LYS A 25 46.207 -17.332 -9.194 1.00 1.00 C ATOM 352 CG LYS A 25 45.569 -16.738 -10.450 1.00 1.00 C ATOM 353 CD LYS A 25 46.627 -16.601 -11.546 1.00 1.00 C ATOM 354 CE LYS A 25 46.610 -17.849 -12.432 1.00 1.00 C ATOM 355 NZ LYS A 25 47.912 -17.967 -13.147 1.00 1.00 N ATOM 0 H LYS A 25 46.770 -17.420 -6.789 1.00 1.00 H new ATOM 0 HA LYS A 25 44.499 -16.623 -8.100 1.00 1.00 H new ATOM 0 HB2 LYS A 25 47.004 -16.680 -8.836 1.00 1.00 H new ATOM 0 HB3 LYS A 25 46.663 -18.295 -9.426 1.00 1.00 H new ATOM 0 HG2 LYS A 25 44.755 -17.376 -10.794 1.00 1.00 H new ATOM 0 HG3 LYS A 25 45.136 -15.763 -10.224 1.00 1.00 H new ATOM 0 HD2 LYS A 25 46.430 -15.713 -12.147 1.00 1.00 H new ATOM 0 HD3 LYS A 25 47.613 -16.472 -11.100 1.00 1.00 H new ATOM 0 HE2 LYS A 25 46.434 -18.737 -11.825 1.00 1.00 H new ATOM 0 HE3 LYS A 25 45.793 -17.787 -13.150 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 47.902 -18.815 -13.749 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 48.061 -17.124 -13.738 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 48.683 -18.045 -12.453 1.00 1.00 H new ATOM 369 N SER A 26 44.799 -19.897 -7.996 1.00 1.00 N ATOM 370 CA SER A 26 44.087 -21.149 -8.216 1.00 1.00 C ATOM 371 C SER A 26 43.379 -21.582 -6.937 1.00 1.00 C ATOM 372 O SER A 26 42.595 -22.528 -6.938 1.00 1.00 O ATOM 373 CB SER A 26 45.066 -22.239 -8.654 1.00 1.00 C ATOM 374 OG SER A 26 44.342 -23.418 -8.976 1.00 1.00 O ATOM 0 H SER A 26 45.690 -19.995 -7.509 1.00 1.00 H new ATOM 0 HA SER A 26 43.346 -20.996 -9.000 1.00 1.00 H new ATOM 0 HB2 SER A 26 45.639 -21.903 -9.518 1.00 1.00 H new ATOM 0 HB3 SER A 26 45.781 -22.444 -7.857 1.00 1.00 H new ATOM 0 HG SER A 26 44.771 -23.869 -9.733 1.00 1.00 H new ATOM 380 N SER A 27 43.667 -20.882 -5.845 1.00 1.00 N ATOM 381 CA SER A 27 43.056 -21.201 -4.566 1.00 1.00 C ATOM 382 C SER A 27 43.233 -22.678 -4.258 1.00 1.00 C ATOM 383 O SER A 27 42.276 -23.380 -3.932 1.00 1.00 O ATOM 384 CB SER A 27 41.574 -20.842 -4.594 1.00 1.00 C ATOM 385 OG SER A 27 41.024 -21.004 -3.294 1.00 1.00 O ATOM 0 H SER A 27 44.316 -20.095 -5.822 1.00 1.00 H new ATOM 0 HA SER A 27 43.544 -20.620 -3.784 1.00 1.00 H new ATOM 0 HB2 SER A 27 41.444 -19.813 -4.930 1.00 1.00 H new ATOM 0 HB3 SER A 27 41.048 -21.479 -5.305 1.00 1.00 H new ATOM 0 HG SER A 27 41.099 -21.942 -3.022 1.00 1.00 H new ATOM 391 N GLY A 28 44.472 -23.137 -4.364 1.00 1.00 N ATOM 392 CA GLY A 28 44.781 -24.531 -4.095 1.00 1.00 C ATOM 393 C GLY A 28 44.361 -25.420 -5.255 1.00 1.00 C ATOM 394 O GLY A 28 44.599 -26.627 -5.242 1.00 1.00 O ATOM 0 H GLY A 28 45.274 -22.567 -4.633 1.00 1.00 H new ATOM 0 HA2 GLY A 28 45.851 -24.642 -3.917 1.00 1.00 H new ATOM 0 HA3 GLY A 28 44.272 -24.850 -3.186 1.00 1.00 H new ATOM 398 N ALA A 29 43.726 -24.825 -6.254 1.00 1.00 N ATOM 399 CA ALA A 29 43.272 -25.596 -7.398 1.00 1.00 C ATOM 400 C ALA A 29 42.304 -26.671 -6.929 1.00 1.00 C ATOM 401 O ALA A 29 42.018 -27.625 -7.651 1.00 1.00 O ATOM 402 CB ALA A 29 44.465 -26.246 -8.096 1.00 1.00 C ATOM 0 H ALA A 29 43.517 -23.828 -6.295 1.00 1.00 H new ATOM 0 HA ALA A 29 42.769 -24.933 -8.102 1.00 1.00 H new ATOM 0 HB1 ALA A 29 44.116 -26.822 -8.953 1.00 1.00 H new ATOM 0 HB2 ALA A 29 45.154 -25.472 -8.436 1.00 1.00 H new ATOM 0 HB3 ALA A 29 44.978 -26.908 -7.399 1.00 1.00 H new ATOM 408 N LEU A 30 41.809 -26.502 -5.702 1.00 1.00 N ATOM 409 CA LEU A 30 40.875 -27.461 -5.119 1.00 1.00 C ATOM 410 C LEU A 30 39.526 -26.803 -4.820 1.00 1.00 C ATOM 411 O LEU A 30 38.475 -27.413 -5.023 1.00 1.00 O ATOM 412 CB LEU A 30 41.468 -28.050 -3.836 1.00 1.00 C ATOM 413 CG LEU A 30 41.798 -26.926 -2.851 1.00 1.00 C ATOM 414 CD1 LEU A 30 40.778 -26.936 -1.714 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.198 -27.140 -2.271 1.00 1.00 C ATOM 0 H LEU A 30 42.039 -25.714 -5.097 1.00 1.00 H new ATOM 0 HA LEU A 30 40.709 -28.261 -5.841 1.00 1.00 H new ATOM 0 HB2 LEU A 30 40.761 -28.745 -3.384 1.00 1.00 H new ATOM 0 HB3 LEU A 30 42.369 -28.618 -4.069 1.00 1.00 H new ATOM 0 HG LEU A 30 41.764 -25.969 -3.372 1.00 1.00 H new ATOM 0 HD11 LEU A 30 41.010 -26.137 -1.010 1.00 1.00 H new ATOM 0 HD12 LEU A 30 39.778 -26.783 -2.121 1.00 1.00 H new ATOM 0 HD13 LEU A 30 40.817 -27.896 -1.199 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.428 -26.337 -1.570 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.234 -28.097 -1.751 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.930 -27.138 -3.078 1.00 1.00 H new ATOM 446 N PRO A 32 38.302 -24.071 -6.382 1.00 1.00 N ATOM 447 CA PRO A 32 37.671 -23.635 -7.663 1.00 1.00 C ATOM 448 C PRO A 32 36.826 -24.741 -8.290 1.00 1.00 C ATOM 449 O PRO A 32 35.826 -24.472 -8.954 1.00 1.00 O ATOM 450 CB PRO A 32 38.852 -23.270 -8.573 1.00 1.00 C ATOM 451 CG PRO A 32 40.053 -23.189 -7.688 1.00 1.00 C ATOM 452 CD PRO A 32 39.770 -24.066 -6.478 1.00 1.00 C ATOM 0 HA PRO A 32 36.987 -22.801 -7.507 1.00 1.00 H new ATOM 0 HB2 PRO A 32 38.991 -24.022 -9.350 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.675 -22.320 -9.077 1.00 1.00 H new ATOM 0 HG2 PRO A 32 40.944 -23.532 -8.214 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.240 -22.159 -7.383 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.165 -25.073 -6.613 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.228 -23.662 -5.575 1.00 1.00 H new ATOM 460 N ALA A 33 37.238 -25.987 -8.075 1.00 1.00 N ATOM 461 CA ALA A 33 36.512 -27.125 -8.626 1.00 1.00 C ATOM 462 C ALA A 33 35.050 -27.092 -8.191 1.00 1.00 C ATOM 463 O ALA A 33 34.160 -26.828 -8.998 1.00 1.00 O ATOM 464 CB ALA A 33 37.156 -28.432 -8.156 1.00 1.00 C ATOM 0 H ALA A 33 38.063 -26.232 -7.528 1.00 1.00 H new ATOM 0 HA ALA A 33 36.556 -27.067 -9.714 1.00 1.00 H new ATOM 0 HB1 ALA A 33 36.608 -29.278 -8.572 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.192 -28.469 -8.494 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.127 -28.481 -7.067 1.00 1.00 H new ATOM 470 N ILE A 34 34.812 -27.361 -6.912 1.00 1.00 N ATOM 471 CA ILE A 34 33.454 -27.359 -6.382 1.00 1.00 C ATOM 472 C ILE A 34 32.719 -26.091 -6.807 1.00 1.00 C ATOM 473 O ILE A 34 31.570 -26.147 -7.246 1.00 1.00 O ATOM 474 CB ILE A 34 33.492 -27.450 -4.852 1.00 1.00 C ATOM 475 CG1 ILE A 34 33.621 -28.919 -4.434 1.00 1.00 C ATOM 476 CG2 ILE A 34 32.211 -26.852 -4.261 1.00 1.00 C ATOM 477 CD1 ILE A 34 32.234 -29.560 -4.317 1.00 1.00 C ATOM 0 H ILE A 34 35.536 -27.582 -6.228 1.00 1.00 H new ATOM 0 HA ILE A 34 32.922 -28.223 -6.781 1.00 1.00 H new ATOM 0 HB ILE A 34 34.348 -26.889 -4.478 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.220 -29.462 -5.166 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.143 -28.989 -3.480 1.00 1.00 H new ATOM 0 HG21 ILE A 34 32.246 -26.920 -3.174 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.128 -25.806 -4.556 1.00 1.00 H new ATOM 0 HG23 ILE A 34 31.347 -27.404 -4.632 1.00 1.00 H new ATOM 0 HD11 ILE A 34 32.339 -30.603 -4.020 1.00 1.00 H new ATOM 0 HD12 ILE A 34 31.649 -29.026 -3.568 1.00 1.00 H new ATOM 0 HD13 ILE A 34 31.726 -29.507 -5.280 1.00 1.00 H new ATOM 489 N TYR A 35 33.389 -24.952 -6.673 1.00 1.00 N ATOM 490 CA TYR A 35 32.789 -23.677 -7.047 1.00 1.00 C ATOM 491 C TYR A 35 32.259 -23.733 -8.475 1.00 1.00 C ATOM 492 O TYR A 35 31.055 -23.611 -8.706 1.00 1.00 O ATOM 493 CB TYR A 35 33.826 -22.559 -6.929 1.00 1.00 C ATOM 494 CG TYR A 35 33.483 -21.674 -5.755 1.00 1.00 C ATOM 495 CD1 TYR A 35 33.864 -22.050 -4.460 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.783 -20.479 -5.959 1.00 1.00 C ATOM 497 CE1 TYR A 35 33.545 -21.231 -3.371 1.00 1.00 C ATOM 498 CE2 TYR A 35 32.464 -19.660 -4.870 1.00 1.00 C ATOM 499 CZ TYR A 35 32.846 -20.035 -3.575 1.00 1.00 C ATOM 500 OH TYR A 35 32.532 -19.227 -2.502 1.00 1.00 O ATOM 0 H TYR A 35 34.340 -24.885 -6.311 1.00 1.00 H new ATOM 0 HA TYR A 35 31.958 -23.475 -6.371 1.00 1.00 H new ATOM 0 HB2 TYR A 35 34.821 -22.984 -6.799 1.00 1.00 H new ATOM 0 HB3 TYR A 35 33.848 -21.971 -7.847 1.00 1.00 H new ATOM 0 HD1 TYR A 35 34.404 -22.972 -4.302 1.00 1.00 H new ATOM 0 HD2 TYR A 35 32.489 -20.189 -6.957 1.00 1.00 H new ATOM 0 HE1 TYR A 35 33.838 -21.522 -2.373 1.00 1.00 H new ATOM 0 HE2 TYR A 35 31.923 -18.739 -5.028 1.00 1.00 H new ATOM 0 HH TYR A 35 32.047 -18.436 -2.819 1.00 1.00 H new ATOM 510 N MET A 36 33.164 -23.918 -9.430 1.00 1.00 N ATOM 511 CA MET A 36 32.775 -23.988 -10.834 1.00 1.00 C ATOM 512 C MET A 36 31.743 -25.089 -11.050 1.00 1.00 C ATOM 513 O MET A 36 30.657 -24.841 -11.575 1.00 1.00 O ATOM 514 CB MET A 36 34.005 -24.261 -11.702 1.00 1.00 C ATOM 515 CG MET A 36 34.643 -22.933 -12.116 1.00 1.00 C ATOM 516 SD MET A 36 33.588 -22.108 -13.333 1.00 1.00 S ATOM 517 CE MET A 36 33.350 -20.565 -12.420 1.00 1.00 C ATOM 0 H MET A 36 34.164 -24.021 -9.260 1.00 1.00 H new ATOM 0 HA MET A 36 32.334 -23.033 -11.118 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.725 -24.866 -11.151 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.720 -24.831 -12.586 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.777 -22.294 -11.243 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.633 -23.109 -12.537 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.715 -19.894 -12.999 1.00 1.00 H new ATOM 0 HE2 MET A 36 32.874 -20.778 -11.463 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.317 -20.092 -12.247 1.00 1.00 H new ATOM 527 N LEU A 37 32.089 -26.306 -10.643 1.00 1.00 N ATOM 528 CA LEU A 37 31.184 -27.439 -10.799 1.00 1.00 C ATOM 529 C LEU A 37 29.786 -27.082 -10.304 1.00 1.00 C ATOM 530 O LEU A 37 28.790 -27.605 -10.801 1.00 1.00 O ATOM 531 CB LEU A 37 31.713 -28.642 -10.014 1.00 1.00 C ATOM 532 CG LEU A 37 30.964 -29.902 -10.447 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.781 -30.643 -11.507 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.758 -30.813 -9.235 1.00 1.00 C ATOM 0 H LEU A 37 32.982 -26.532 -10.206 1.00 1.00 H new ATOM 0 HA LEU A 37 31.128 -27.691 -11.858 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.782 -28.763 -10.190 1.00 1.00 H new ATOM 0 HB3 LEU A 37 31.582 -28.478 -8.944 1.00 1.00 H new ATOM 0 HG LEU A 37 29.996 -29.624 -10.863 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.247 -31.542 -11.816 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.930 -29.995 -12.370 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.749 -30.921 -11.091 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.224 -31.712 -9.542 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.727 -31.091 -8.820 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.176 -30.286 -8.479 1.00 1.00 H new ATOM 546 N VAL A 38 29.721 -26.190 -9.321 1.00 1.00 N ATOM 547 CA VAL A 38 28.439 -25.771 -8.766 1.00 1.00 C ATOM 548 C VAL A 38 27.974 -24.467 -9.407 1.00 1.00 C ATOM 549 O VAL A 38 26.836 -24.040 -9.212 1.00 1.00 O ATOM 550 CB VAL A 38 28.561 -25.583 -7.254 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.324 -24.852 -6.728 1.00 1.00 C ATOM 552 CG2 VAL A 38 28.669 -26.951 -6.577 1.00 1.00 C ATOM 0 H VAL A 38 30.534 -25.746 -8.895 1.00 1.00 H new ATOM 0 HA VAL A 38 27.704 -26.547 -8.978 1.00 1.00 H new ATOM 0 HB VAL A 38 29.452 -24.995 -7.033 1.00 1.00 H new ATOM 0 HG11 VAL A 38 27.411 -24.718 -5.650 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.245 -23.877 -7.209 1.00 1.00 H new ATOM 0 HG13 VAL A 38 26.433 -25.439 -6.950 1.00 1.00 H new ATOM 0 HG21 VAL A 38 28.756 -26.817 -5.499 1.00 1.00 H new ATOM 0 HG22 VAL A 38 27.778 -27.538 -6.799 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.550 -27.473 -6.950 1.00 1.00 H new ATOM 562 N PHE A 39 28.861 -23.839 -10.172 1.00 1.00 N ATOM 563 CA PHE A 39 28.529 -22.583 -10.835 1.00 1.00 C ATOM 564 C PHE A 39 27.916 -22.845 -12.207 1.00 1.00 C ATOM 565 O PHE A 39 26.799 -22.412 -12.490 1.00 1.00 O ATOM 566 CB PHE A 39 29.787 -21.727 -10.992 1.00 1.00 C ATOM 567 CG PHE A 39 29.394 -20.282 -11.177 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.912 -19.543 -10.090 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.512 -19.678 -12.435 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.548 -18.202 -10.261 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.149 -18.339 -12.606 1.00 1.00 C ATOM 572 CZ PHE A 39 28.667 -17.599 -11.519 1.00 1.00 C ATOM 0 H PHE A 39 29.808 -24.176 -10.347 1.00 1.00 H new ATOM 0 HA PHE A 39 27.802 -22.052 -10.221 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.423 -21.832 -10.113 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.368 -22.069 -11.848 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.821 -20.008 -9.119 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.884 -20.247 -13.274 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.175 -17.633 -9.422 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.240 -17.875 -13.577 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.387 -16.564 -11.651 1.00 1.00 H new ATOM 582 N LEU A 40 28.655 -23.552 -13.056 1.00 1.00 N ATOM 583 CA LEU A 40 28.172 -23.861 -14.398 1.00 1.00 C ATOM 584 C LEU A 40 27.011 -24.850 -14.339 1.00 1.00 C ATOM 585 O LEU A 40 26.474 -25.249 -15.373 1.00 1.00 O ATOM 586 CB LEU A 40 29.306 -24.448 -15.243 1.00 1.00 C ATOM 587 CG LEU A 40 29.988 -25.583 -14.478 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.951 -26.860 -15.320 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.445 -25.204 -14.197 1.00 1.00 C ATOM 0 H LEU A 40 29.582 -23.919 -12.842 1.00 1.00 H new ATOM 0 HA LEU A 40 27.821 -22.936 -14.856 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.912 -24.820 -16.189 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.032 -23.671 -15.483 1.00 1.00 H new ATOM 0 HG LEU A 40 29.465 -25.751 -13.536 1.00 1.00 H new ATOM 0 HD11 LEU A 40 30.437 -27.669 -14.775 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.915 -27.131 -15.525 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.474 -26.691 -16.261 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.932 -26.012 -13.652 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.966 -25.037 -15.140 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.475 -24.293 -13.599 1.00 1.00 H new ATOM 601 N LEU A 41 26.629 -25.237 -13.124 1.00 1.00 N ATOM 602 CA LEU A 41 25.528 -26.176 -12.936 1.00 1.00 C ATOM 603 C LEU A 41 24.474 -25.579 -12.011 1.00 1.00 C ATOM 604 O LEU A 41 23.292 -25.903 -12.110 1.00 1.00 O ATOM 605 CB LEU A 41 26.046 -27.487 -12.335 1.00 1.00 C ATOM 606 CG LEU A 41 27.051 -28.143 -13.290 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.598 -29.426 -12.659 1.00 1.00 C ATOM 608 CD2 LEU A 41 26.363 -28.490 -14.614 1.00 1.00 C ATOM 0 H LEU A 41 27.064 -24.916 -12.259 1.00 1.00 H new ATOM 0 HA LEU A 41 25.080 -26.377 -13.909 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.520 -27.293 -11.373 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.213 -28.165 -12.149 1.00 1.00 H new ATOM 0 HG LEU A 41 27.868 -27.446 -13.477 1.00 1.00 H new ATOM 0 HD11 LEU A 41 28.312 -29.890 -13.339 1.00 1.00 H new ATOM 0 HD12 LEU A 41 28.096 -29.186 -11.719 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.777 -30.117 -12.468 1.00 1.00 H new ATOM 0 HD21 LEU A 41 27.083 -28.955 -15.287 1.00 1.00 H new ATOM 0 HD22 LEU A 41 25.541 -29.182 -14.427 1.00 1.00 H new ATOM 0 HD23 LEU A 41 25.974 -27.580 -15.071 1.00 1.00 H new ATOM 620 N GLY A 42 24.910 -24.703 -11.113 1.00 1.00 N ATOM 621 CA GLY A 42 23.994 -24.065 -10.176 1.00 1.00 C ATOM 622 C GLY A 42 23.604 -22.674 -10.661 1.00 1.00 C ATOM 623 O GLY A 42 22.838 -21.968 -10.002 1.00 1.00 O ATOM 0 H GLY A 42 25.885 -24.420 -11.014 1.00 1.00 H new ATOM 0 HA2 GLY A 42 23.100 -24.678 -10.060 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.462 -23.995 -9.194 1.00 1.00 H new ATOM 627 N THR A 43 24.133 -22.286 -11.817 1.00 1.00 N ATOM 628 CA THR A 43 23.833 -20.976 -12.384 1.00 1.00 C ATOM 629 C THR A 43 23.532 -21.094 -13.875 1.00 1.00 C ATOM 630 O THR A 43 23.568 -20.102 -14.604 1.00 1.00 O ATOM 631 CB THR A 43 25.018 -20.030 -12.173 1.00 1.00 C ATOM 632 OG1 THR A 43 25.606 -20.287 -10.905 1.00 1.00 O ATOM 633 CG2 THR A 43 24.533 -18.581 -12.229 1.00 1.00 C ATOM 0 H THR A 43 24.768 -22.856 -12.376 1.00 1.00 H new ATOM 0 HA THR A 43 22.955 -20.575 -11.878 1.00 1.00 H new ATOM 0 HB THR A 43 25.758 -20.193 -12.957 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.542 -19.995 -10.913 1.00 1.00 H new ATOM 0 HG21 THR A 43 25.378 -17.909 -12.079 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.082 -18.386 -13.202 1.00 1.00 H new ATOM 0 HG23 THR A 43 23.793 -18.415 -11.446 1.00 1.00 H new ATOM 641 N THR A 44 23.233 -22.311 -14.316 1.00 1.00 N ATOM 642 CA THR A 44 22.922 -22.557 -15.721 1.00 1.00 C ATOM 643 C THR A 44 21.597 -23.302 -15.845 1.00 1.00 C ATOM 644 O THR A 44 20.742 -22.937 -16.652 1.00 1.00 O ATOM 645 CB THR A 44 24.037 -23.383 -16.367 1.00 1.00 C ATOM 646 OG1 THR A 44 25.116 -22.527 -16.712 1.00 1.00 O ATOM 647 CG2 THR A 44 23.503 -24.067 -17.627 1.00 1.00 C ATOM 0 H THR A 44 23.199 -23.141 -13.724 1.00 1.00 H new ATOM 0 HA THR A 44 22.841 -21.598 -16.233 1.00 1.00 H new ATOM 0 HB THR A 44 24.383 -24.141 -15.664 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.832 -23.054 -17.124 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.298 -24.655 -18.086 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.674 -24.723 -17.361 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.157 -23.311 -18.332 1.00 1.00 H new ATOM 655 N GLY A 45 21.436 -24.345 -15.035 1.00 1.00 N ATOM 656 CA GLY A 45 20.213 -25.139 -15.051 1.00 1.00 C ATOM 657 C GLY A 45 19.438 -24.960 -13.751 1.00 1.00 C ATOM 658 O GLY A 45 18.570 -25.767 -13.418 1.00 1.00 O ATOM 0 H GLY A 45 22.135 -24.659 -14.362 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.591 -24.841 -15.895 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.459 -26.192 -15.192 1.00 1.00 H new ATOM 662 N ASN A 46 19.760 -23.896 -13.021 1.00 1.00 N ATOM 663 CA ASN A 46 19.091 -23.616 -11.755 1.00 1.00 C ATOM 664 C ASN A 46 18.691 -22.145 -11.675 1.00 1.00 C ATOM 665 O ASN A 46 17.508 -21.817 -11.592 1.00 1.00 O ATOM 666 CB ASN A 46 20.019 -23.958 -10.589 1.00 1.00 C ATOM 667 CG ASN A 46 20.149 -25.471 -10.456 1.00 1.00 C ATOM 668 OD1 ASN A 46 19.371 -26.104 -9.743 1.00 1.00 O ATOM 669 ND2 ASN A 46 21.096 -26.092 -11.106 1.00 1.00 N ATOM 0 H ASN A 46 20.475 -23.218 -13.282 1.00 1.00 H new ATOM 0 HA ASN A 46 18.192 -24.229 -11.696 1.00 1.00 H new ATOM 0 HB2 ASN A 46 21.001 -23.513 -10.751 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.626 -23.535 -9.664 1.00 1.00 H new ATOM 0 HD21 ASN A 46 21.192 -27.104 -11.023 1.00 1.00 H new ATOM 0 HD22 ASN A 46 21.740 -25.565 -11.696 1.00 1.00 H new ATOM 676 N GLY A 47 19.686 -21.264 -11.701 1.00 1.00 N ATOM 677 CA GLY A 47 19.426 -19.832 -11.632 1.00 1.00 C ATOM 678 C GLY A 47 18.424 -19.409 -12.701 1.00 1.00 C ATOM 679 O GLY A 47 17.526 -18.608 -12.441 1.00 1.00 O ATOM 0 H GLY A 47 20.672 -21.515 -11.769 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.041 -19.575 -10.645 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.358 -19.282 -11.763 1.00 1.00 H new ATOM 683 N LEU A 48 18.584 -19.953 -13.901 1.00 1.00 N ATOM 684 CA LEU A 48 17.685 -19.626 -15.003 1.00 1.00 C ATOM 685 C LEU A 48 16.239 -19.915 -14.611 1.00 1.00 C ATOM 686 O LEU A 48 15.371 -19.050 -14.724 1.00 1.00 O ATOM 687 CB LEU A 48 18.067 -20.445 -16.245 1.00 1.00 C ATOM 688 CG LEU A 48 17.022 -20.262 -17.353 1.00 1.00 C ATOM 689 CD1 LEU A 48 16.783 -18.772 -17.607 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.532 -20.916 -18.638 1.00 1.00 C ATOM 0 H LEU A 48 19.321 -20.617 -14.136 1.00 1.00 H new ATOM 0 HA LEU A 48 17.778 -18.564 -15.231 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.047 -20.133 -16.606 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.146 -21.500 -15.982 1.00 1.00 H new ATOM 0 HG LEU A 48 16.086 -20.727 -17.044 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.040 -18.652 -18.395 1.00 1.00 H new ATOM 0 HD12 LEU A 48 16.422 -18.300 -16.693 1.00 1.00 H new ATOM 0 HD13 LEU A 48 17.717 -18.301 -17.914 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.793 -20.789 -19.429 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.469 -20.447 -18.938 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.698 -21.979 -18.464 1.00 1.00 H new ATOM 702 N VAL A 49 15.990 -21.135 -14.147 1.00 1.00 N ATOM 703 CA VAL A 49 14.646 -21.525 -13.739 1.00 1.00 C ATOM 704 C VAL A 49 14.139 -20.613 -12.626 1.00 1.00 C ATOM 705 O VAL A 49 13.123 -19.936 -12.781 1.00 1.00 O ATOM 706 CB VAL A 49 14.648 -22.975 -13.252 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.375 -23.245 -12.447 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.697 -23.916 -14.458 1.00 1.00 C ATOM 0 H VAL A 49 16.695 -21.865 -14.045 1.00 1.00 H new ATOM 0 HA VAL A 49 13.984 -21.432 -14.600 1.00 1.00 H new ATOM 0 HB VAL A 49 15.520 -23.145 -12.620 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.376 -24.278 -12.100 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.338 -22.574 -11.589 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.503 -23.075 -13.078 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.699 -24.950 -14.113 1.00 1.00 H new ATOM 0 HG22 VAL A 49 13.824 -23.745 -15.088 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.603 -23.724 -15.033 1.00 1.00 H new ATOM 718 N LEU A 50 14.853 -20.601 -11.506 1.00 1.00 N ATOM 719 CA LEU A 50 14.466 -19.767 -10.374 1.00 1.00 C ATOM 720 C LEU A 50 14.341 -18.309 -10.803 1.00 1.00 C ATOM 721 O LEU A 50 13.634 -17.524 -10.169 1.00 1.00 O ATOM 722 CB LEU A 50 15.508 -19.882 -9.258 1.00 1.00 C ATOM 723 CG LEU A 50 15.706 -21.355 -8.889 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.781 -21.468 -7.807 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.391 -21.936 -8.361 1.00 1.00 C ATOM 0 H LEU A 50 15.697 -21.155 -11.358 1.00 1.00 H new ATOM 0 HA LEU A 50 13.500 -20.113 -10.006 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.453 -19.448 -9.583 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.183 -19.318 -8.384 1.00 1.00 H new ATOM 0 HG LEU A 50 16.017 -21.910 -9.774 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.923 -22.516 -7.543 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.719 -21.058 -8.182 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.468 -20.911 -6.924 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.535 -22.984 -8.099 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.077 -21.381 -7.477 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.623 -21.857 -9.131 1.00 1.00 H new ATOM 737 N TRP A 51 15.030 -17.953 -11.881 1.00 1.00 N ATOM 738 CA TRP A 51 14.989 -16.585 -12.386 1.00 1.00 C ATOM 739 C TRP A 51 13.754 -16.370 -13.254 1.00 1.00 C ATOM 740 O TRP A 51 13.063 -15.360 -13.127 1.00 1.00 O ATOM 741 CB TRP A 51 16.249 -16.295 -13.205 1.00 1.00 C ATOM 742 CG TRP A 51 16.115 -14.962 -13.868 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.507 -13.784 -13.331 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.555 -14.649 -15.177 1.00 1.00 C ATOM 745 NE1 TRP A 51 16.225 -12.768 -14.226 1.00 1.00 N ATOM 746 CE2 TRP A 51 15.638 -13.251 -15.379 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.991 -15.434 -16.199 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.177 -12.652 -16.552 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.526 -14.836 -17.380 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.618 -13.448 -17.557 1.00 1.00 C ATOM 0 H TRP A 51 15.620 -18.587 -12.419 1.00 1.00 H new ATOM 0 HA TRP A 51 14.943 -15.904 -11.536 1.00 1.00 H new ATOM 0 HB2 TRP A 51 17.127 -16.305 -12.558 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.396 -17.073 -13.954 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.965 -13.657 -12.361 1.00 1.00 H new ATOM 0 HE1 TRP A 51 16.426 -11.783 -14.055 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.915 -16.504 -16.074 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.251 -11.583 -16.683 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.094 -15.449 -18.158 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.258 -12.994 -18.468 1.00 1.00 H new ATOM 761 N THR A 52 13.481 -17.326 -14.134 1.00 1.00 N ATOM 762 CA THR A 52 12.323 -17.231 -15.017 1.00 1.00 C ATOM 763 C THR A 52 11.034 -17.438 -14.230 1.00 1.00 C ATOM 764 O THR A 52 10.080 -16.670 -14.369 1.00 1.00 O ATOM 765 CB THR A 52 12.424 -18.283 -16.124 1.00 1.00 C ATOM 766 OG1 THR A 52 13.272 -17.800 -17.157 1.00 1.00 O ATOM 767 CG2 THR A 52 11.034 -18.566 -16.695 1.00 1.00 C ATOM 0 H THR A 52 14.040 -18.170 -14.256 1.00 1.00 H new ATOM 0 HA THR A 52 12.307 -16.236 -15.463 1.00 1.00 H new ATOM 0 HB THR A 52 12.837 -19.204 -15.712 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.582 -16.898 -16.931 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.110 -19.315 -17.483 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.384 -18.937 -15.903 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.616 -17.648 -17.107 1.00 1.00 H new ATOM 775 N VAL A 53 11.011 -18.479 -13.406 1.00 1.00 N ATOM 776 CA VAL A 53 9.832 -18.778 -12.601 1.00 1.00 C ATOM 777 C VAL A 53 9.445 -17.575 -11.747 1.00 1.00 C ATOM 778 O VAL A 53 8.264 -17.322 -11.513 1.00 1.00 O ATOM 779 CB VAL A 53 10.109 -19.981 -11.696 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.979 -20.122 -10.676 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.188 -21.249 -12.547 1.00 1.00 C ATOM 0 H VAL A 53 11.789 -19.126 -13.278 1.00 1.00 H new ATOM 0 HA VAL A 53 9.007 -19.011 -13.274 1.00 1.00 H new ATOM 0 HB VAL A 53 11.054 -19.834 -11.173 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.176 -20.979 -10.031 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.921 -19.218 -10.070 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.034 -20.270 -11.198 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.385 -22.107 -11.904 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.242 -21.396 -13.069 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.993 -21.149 -13.275 1.00 1.00 H new ATOM 791 N PHE A 54 10.449 -16.838 -11.284 1.00 1.00 N ATOM 792 CA PHE A 54 10.201 -15.663 -10.456 1.00 1.00 C ATOM 793 C PHE A 54 9.582 -14.542 -11.285 1.00 1.00 C ATOM 794 O PHE A 54 9.006 -13.601 -10.740 1.00 1.00 O ATOM 795 CB PHE A 54 11.513 -15.177 -9.835 1.00 1.00 C ATOM 796 CG PHE A 54 11.605 -15.668 -8.409 1.00 1.00 C ATOM 797 CD1 PHE A 54 11.321 -17.005 -8.109 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.974 -14.784 -7.387 1.00 1.00 C ATOM 799 CE1 PHE A 54 11.405 -17.459 -6.787 1.00 1.00 C ATOM 800 CE2 PHE A 54 12.058 -15.238 -6.065 1.00 1.00 C ATOM 801 CZ PHE A 54 11.774 -16.576 -5.767 1.00 1.00 C ATOM 0 H PHE A 54 11.434 -17.031 -11.466 1.00 1.00 H new ATOM 0 HA PHE A 54 9.504 -15.940 -9.665 1.00 1.00 H new ATOM 0 HB2 PHE A 54 12.360 -15.545 -10.413 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.559 -14.088 -9.860 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.037 -17.687 -8.897 1.00 1.00 H new ATOM 0 HD2 PHE A 54 12.194 -13.752 -7.619 1.00 1.00 H new ATOM 0 HE1 PHE A 54 11.185 -18.491 -6.555 1.00 1.00 H new ATOM 0 HE2 PHE A 54 12.342 -14.557 -5.276 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.840 -16.927 -4.748 1.00 1.00 H new ATOM 811 N ARG A 55 9.708 -14.650 -12.604 1.00 1.00 N ATOM 812 CA ARG A 55 9.159 -13.641 -13.505 1.00 1.00 C ATOM 813 C ARG A 55 7.925 -14.174 -14.225 1.00 1.00 C ATOM 814 O ARG A 55 7.270 -13.446 -14.971 1.00 1.00 O ATOM 815 CB ARG A 55 10.218 -13.231 -14.533 1.00 1.00 C ATOM 816 CG ARG A 55 11.048 -12.065 -13.984 1.00 1.00 C ATOM 817 CD ARG A 55 12.463 -12.123 -14.564 1.00 1.00 C ATOM 818 NE ARG A 55 13.316 -12.949 -13.718 1.00 1.00 N ATOM 819 CZ ARG A 55 13.652 -12.559 -12.494 1.00 1.00 C ATOM 820 NH1 ARG A 55 13.230 -11.412 -12.035 1.00 1.00 N ATOM 821 NH2 ARG A 55 14.406 -13.321 -11.750 1.00 1.00 N ATOM 0 H ARG A 55 10.183 -15.422 -13.072 1.00 1.00 H new ATOM 0 HA ARG A 55 8.869 -12.772 -12.914 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.867 -14.077 -14.758 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.738 -12.940 -15.467 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.577 -11.117 -14.243 1.00 1.00 H new ATOM 0 HG3 ARG A 55 11.088 -12.115 -12.896 1.00 1.00 H new ATOM 0 HD2 ARG A 55 12.434 -12.531 -15.574 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.876 -11.117 -14.638 1.00 1.00 H new ATOM 0 HE ARG A 55 13.660 -13.841 -14.072 1.00 1.00 H new ATOM 0 HH11 ARG A 55 12.642 -10.815 -12.617 1.00 1.00 H new ATOM 0 HH12 ARG A 55 13.488 -11.113 -11.095 1.00 1.00 H new ATOM 0 HH21 ARG A 55 14.737 -14.216 -12.109 1.00 1.00 H new ATOM 0 HH22 ARG A 55 14.664 -13.021 -10.810 1.00 1.00 H new ATOM 835 N LYS A 56 7.614 -15.448 -13.995 1.00 1.00 N ATOM 836 CA LYS A 56 6.452 -16.067 -14.626 1.00 1.00 C ATOM 837 C LYS A 56 5.321 -16.222 -13.614 1.00 1.00 C ATOM 838 O LYS A 56 4.144 -16.204 -13.975 1.00 1.00 O ATOM 839 CB LYS A 56 6.846 -17.432 -15.217 1.00 1.00 C ATOM 840 CG LYS A 56 6.427 -18.577 -14.275 1.00 1.00 C ATOM 841 CD LYS A 56 7.050 -19.904 -14.736 1.00 1.00 C ATOM 842 CE LYS A 56 6.060 -20.648 -15.635 1.00 1.00 C ATOM 843 NZ LYS A 56 5.707 -19.793 -16.802 1.00 1.00 N ATOM 0 H LYS A 56 8.145 -16.066 -13.382 1.00 1.00 H new ATOM 0 HA LYS A 56 6.099 -15.426 -15.434 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.372 -17.563 -16.190 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.923 -17.465 -15.381 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.744 -18.353 -13.256 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.341 -18.664 -14.259 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.977 -19.714 -15.277 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.305 -20.518 -13.872 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.498 -21.586 -15.977 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.162 -20.902 -15.072 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.248 -20.374 -17.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.056 -19.041 -16.497 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 6.571 -19.365 -17.193 1.00 1.00 H new ATOM 857 N LYS A 57 5.687 -16.374 -12.345 1.00 1.00 N ATOM 858 CA LYS A 57 4.696 -16.530 -11.287 1.00 1.00 C ATOM 859 C LYS A 57 4.510 -15.220 -10.530 1.00 1.00 C ATOM 860 O LYS A 57 3.454 -14.970 -9.949 1.00 1.00 O ATOM 861 CB LYS A 57 5.138 -17.626 -10.315 1.00 1.00 C ATOM 862 CG LYS A 57 3.929 -18.123 -9.521 1.00 1.00 C ATOM 863 CD LYS A 57 4.386 -18.614 -8.146 1.00 1.00 C ATOM 864 CE LYS A 57 3.188 -19.175 -7.379 1.00 1.00 C ATOM 865 NZ LYS A 57 3.498 -19.197 -5.921 1.00 1.00 N ATOM 0 H LYS A 57 6.656 -16.392 -12.026 1.00 1.00 H new ATOM 0 HA LYS A 57 3.746 -16.811 -11.743 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.591 -18.452 -10.863 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.898 -17.240 -9.636 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.200 -17.320 -9.408 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.433 -18.930 -10.061 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.151 -19.382 -8.259 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.837 -17.794 -7.587 1.00 1.00 H new ATOM 0 HE2 LYS A 57 2.305 -18.564 -7.565 1.00 1.00 H new ATOM 0 HE3 LYS A 57 2.958 -20.182 -7.728 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 2.684 -19.578 -5.399 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 4.330 -19.798 -5.752 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 3.697 -18.230 -5.594 1.00 1.00 H new ATOM 879 N GLY A 58 5.544 -14.384 -10.542 1.00 1.00 N ATOM 880 CA GLY A 58 5.483 -13.099 -9.853 1.00 1.00 C ATOM 881 C GLY A 58 4.796 -12.050 -10.719 1.00 1.00 C ATOM 882 O GLY A 58 4.120 -11.156 -10.209 1.00 1.00 O ATOM 0 H GLY A 58 6.427 -14.571 -11.017 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.943 -13.211 -8.913 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.491 -12.767 -9.604 1.00 1.00 H new ATOM 886 N HIS A 59 4.977 -12.163 -12.031 1.00 1.00 N ATOM 887 CA HIS A 59 4.371 -11.216 -12.958 1.00 1.00 C ATOM 888 C HIS A 59 2.851 -11.258 -12.852 1.00 1.00 C ATOM 889 O HIS A 59 2.157 -10.389 -13.382 1.00 1.00 O ATOM 890 CB HIS A 59 4.793 -11.545 -14.391 1.00 1.00 C ATOM 891 CG HIS A 59 5.892 -10.611 -14.818 1.00 1.00 C ATOM 892 ND1 HIS A 59 7.071 -11.066 -15.386 1.00 1.00 N ATOM 893 CD2 HIS A 59 6.005 -9.243 -14.765 1.00 1.00 C ATOM 894 CE1 HIS A 59 7.836 -9.991 -15.651 1.00 1.00 C ATOM 895 NE2 HIS A 59 7.234 -8.855 -15.291 1.00 1.00 N ATOM 0 H HIS A 59 5.534 -12.895 -12.473 1.00 1.00 H new ATOM 0 HA HIS A 59 4.714 -10.214 -12.699 1.00 1.00 H new ATOM 0 HB2 HIS A 59 5.135 -12.578 -14.452 1.00 1.00 H new ATOM 0 HB3 HIS A 59 3.940 -11.451 -15.063 1.00 1.00 H new ATOM 0 HD1 HIS A 59 7.315 -12.039 -15.570 1.00 1.00 H new ATOM 0 HD2 HIS A 59 5.255 -8.571 -14.375 1.00 1.00 H new ATOM 0 HE1 HIS A 59 8.817 -10.041 -16.100 1.00 1.00 H new