USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=16 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= -1.26 K(o=-1.3,f=-2.6!) USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 17 SER OG : rot -52:sc= -0.567 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -94:sc= 0.0939 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 -179:sc= 0 (180deg=-0.000328) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.345 USER MOD Single : A 44 THR OG1 : rot -160:sc= -0.417 USER MOD Single : A 46 ASN :FLIP amide:sc= -1.09 F(o=-2.3!,f=-1.1) USER MOD Single : A 52 THR OG1 : rot -16:sc= 0.418 USER MOD Single : A 56 LYS NZ :NH3+ -130:sc= -0.175 (180deg=-1.32!) USER MOD Single : A 57 LYS NZ :NH3+ 151:sc= -0.79 (180deg=-1.73!) USER MOD Single : A 59 HIS : no HE2:sc= -4.69! C(o=-4.7!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 44.610 -3.600 9.134 1.00 1.00 N ATOM 165 CA GLY A 12 44.922 -4.898 9.720 1.00 1.00 C ATOM 166 C GLY A 12 44.107 -6.005 9.059 1.00 1.00 C ATOM 167 O GLY A 12 43.342 -6.706 9.720 1.00 1.00 O ATOM 0 HA2 GLY A 12 45.986 -5.107 9.606 1.00 1.00 H new ATOM 0 HA3 GLY A 12 44.714 -4.878 10.790 1.00 1.00 H new ATOM 171 N ALA A 13 44.276 -6.154 7.749 1.00 1.00 N ATOM 172 CA ALA A 13 43.550 -7.178 7.007 1.00 1.00 C ATOM 173 C ALA A 13 44.471 -7.871 6.007 1.00 1.00 C ATOM 174 O ALA A 13 44.347 -9.072 5.763 1.00 1.00 O ATOM 175 CB ALA A 13 42.371 -6.548 6.264 1.00 1.00 C ATOM 0 H ALA A 13 44.904 -5.583 7.183 1.00 1.00 H new ATOM 0 HA ALA A 13 43.179 -7.918 7.716 1.00 1.00 H new ATOM 0 HB1 ALA A 13 41.834 -7.320 5.712 1.00 1.00 H new ATOM 0 HB2 ALA A 13 41.697 -6.080 6.981 1.00 1.00 H new ATOM 0 HB3 ALA A 13 42.740 -5.795 5.568 1.00 1.00 H new ATOM 181 N ASP A 14 45.393 -7.107 5.431 1.00 1.00 N ATOM 182 CA ASP A 14 46.330 -7.660 4.459 1.00 1.00 C ATOM 183 C ASP A 14 47.411 -8.475 5.160 1.00 1.00 C ATOM 184 O ASP A 14 47.869 -9.492 4.641 1.00 1.00 O ATOM 185 CB ASP A 14 46.979 -6.529 3.658 1.00 1.00 C ATOM 186 CG ASP A 14 45.941 -5.864 2.761 1.00 1.00 C ATOM 187 OD1 ASP A 14 44.831 -6.368 2.697 1.00 1.00 O ATOM 188 OD2 ASP A 14 46.270 -4.860 2.151 1.00 1.00 O ATOM 0 H ASP A 14 45.512 -6.111 5.618 1.00 1.00 H new ATOM 0 HA ASP A 14 45.779 -8.314 3.783 1.00 1.00 H new ATOM 0 HB2 ASP A 14 47.411 -5.793 4.336 1.00 1.00 H new ATOM 0 HB3 ASP A 14 47.796 -6.923 3.053 1.00 1.00 H new ATOM 193 N ASN A 15 47.816 -8.021 6.342 1.00 1.00 N ATOM 194 CA ASN A 15 48.845 -8.717 7.105 1.00 1.00 C ATOM 195 C ASN A 15 48.422 -10.155 7.387 1.00 1.00 C ATOM 196 O ASN A 15 49.263 -11.044 7.522 1.00 1.00 O ATOM 197 CB ASN A 15 49.098 -7.989 8.427 1.00 1.00 C ATOM 198 CG ASN A 15 49.525 -8.987 9.498 1.00 1.00 C ATOM 199 OD1 ASN A 15 50.421 -9.799 9.268 1.00 1.00 O ATOM 200 ND2 ASN A 15 48.933 -8.976 10.661 1.00 1.00 N ATOM 0 H ASN A 15 47.450 -7.180 6.789 1.00 1.00 H new ATOM 0 HA ASN A 15 49.762 -8.729 6.516 1.00 1.00 H new ATOM 0 HB2 ASN A 15 49.872 -7.233 8.293 1.00 1.00 H new ATOM 0 HB3 ASN A 15 48.195 -7.468 8.743 1.00 1.00 H new ATOM 0 HD21 ASN A 15 49.213 -9.641 11.382 1.00 1.00 H new ATOM 0 HD22 ASN A 15 48.191 -8.302 10.849 1.00 1.00 H new ATOM 207 N GLN A 16 47.115 -10.376 7.475 1.00 1.00 N ATOM 208 CA GLN A 16 46.592 -11.711 7.741 1.00 1.00 C ATOM 209 C GLN A 16 46.189 -12.399 6.440 1.00 1.00 C ATOM 210 O GLN A 16 45.933 -13.602 6.416 1.00 1.00 O ATOM 211 CB GLN A 16 45.381 -11.622 8.670 1.00 1.00 C ATOM 212 CG GLN A 16 44.347 -10.666 8.073 1.00 1.00 C ATOM 213 CD GLN A 16 43.104 -10.624 8.955 1.00 1.00 C ATOM 214 OE1 GLN A 16 43.221 -10.817 10.240 1.00 1.00 O flip ATOM 215 NE2 GLN A 16 41.997 -10.409 8.460 1.00 1.00 N flip ATOM 0 H GLN A 16 46.403 -9.654 7.367 1.00 1.00 H new ATOM 0 HA GLN A 16 47.375 -12.298 8.221 1.00 1.00 H new ATOM 0 HB2 GLN A 16 44.941 -12.610 8.807 1.00 1.00 H new ATOM 0 HB3 GLN A 16 45.690 -11.271 9.655 1.00 1.00 H new ATOM 0 HG2 GLN A 16 44.773 -9.667 7.983 1.00 1.00 H new ATOM 0 HG3 GLN A 16 44.078 -10.990 7.067 1.00 1.00 H new ATOM 0 HE21 GLN A 16 41.908 -10.258 7.455 1.00 1.00 H new ATOM 0 HE22 GLN A 16 41.169 -10.381 9.055 1.00 1.00 H new ATOM 224 N SER A 17 46.136 -11.625 5.361 1.00 1.00 N ATOM 225 CA SER A 17 45.763 -12.171 4.061 1.00 1.00 C ATOM 226 C SER A 17 46.995 -12.680 3.319 1.00 1.00 C ATOM 227 O SER A 17 46.989 -13.780 2.767 1.00 1.00 O ATOM 228 CB SER A 17 45.069 -11.096 3.223 1.00 1.00 C ATOM 229 OG SER A 17 46.052 -10.308 2.564 1.00 1.00 O ATOM 0 H SER A 17 46.345 -10.627 5.360 1.00 1.00 H new ATOM 0 HA SER A 17 45.079 -13.005 4.221 1.00 1.00 H new ATOM 0 HB2 SER A 17 44.407 -11.560 2.491 1.00 1.00 H new ATOM 0 HB3 SER A 17 44.448 -10.466 3.860 1.00 1.00 H new ATOM 0 HG SER A 17 46.701 -9.978 3.220 1.00 1.00 H new ATOM 235 N GLU A 18 48.050 -11.872 3.312 1.00 1.00 N ATOM 236 CA GLU A 18 49.286 -12.252 2.635 1.00 1.00 C ATOM 237 C GLU A 18 49.823 -13.564 3.198 1.00 1.00 C ATOM 238 O GLU A 18 50.613 -14.251 2.549 1.00 1.00 O ATOM 239 CB GLU A 18 50.335 -11.152 2.808 1.00 1.00 C ATOM 240 CG GLU A 18 50.835 -11.146 4.254 1.00 1.00 C ATOM 241 CD GLU A 18 51.559 -9.837 4.549 1.00 1.00 C ATOM 242 OE1 GLU A 18 51.118 -8.814 4.053 1.00 1.00 O ATOM 243 OE2 GLU A 18 52.546 -9.877 5.267 1.00 1.00 O ATOM 0 H GLU A 18 48.075 -10.958 3.763 1.00 1.00 H new ATOM 0 HA GLU A 18 49.072 -12.386 1.575 1.00 1.00 H new ATOM 0 HB2 GLU A 18 51.168 -11.318 2.125 1.00 1.00 H new ATOM 0 HB3 GLU A 18 49.905 -10.182 2.557 1.00 1.00 H new ATOM 0 HG2 GLU A 18 49.996 -11.269 4.938 1.00 1.00 H new ATOM 0 HG3 GLU A 18 51.507 -11.988 4.419 1.00 1.00 H new ATOM 250 N CYS A 19 49.390 -13.906 4.407 1.00 1.00 N ATOM 251 CA CYS A 19 49.836 -15.139 5.047 1.00 1.00 C ATOM 252 C CYS A 19 49.211 -16.351 4.365 1.00 1.00 C ATOM 253 O CYS A 19 49.835 -17.408 4.263 1.00 1.00 O ATOM 254 CB CYS A 19 49.450 -15.128 6.527 1.00 1.00 C ATOM 255 SG CYS A 19 50.815 -15.794 7.510 1.00 1.00 S ATOM 0 H CYS A 19 48.736 -13.352 4.960 1.00 1.00 H new ATOM 0 HA CYS A 19 50.920 -15.203 4.956 1.00 1.00 H new ATOM 0 HB2 CYS A 19 49.220 -14.112 6.846 1.00 1.00 H new ATOM 0 HB3 CYS A 19 48.550 -15.723 6.684 1.00 1.00 H new ATOM 0 HG CYS A 19 50.489 -15.783 8.768 1.00 1.00 H new ATOM 261 N GLU A 20 47.976 -16.193 3.901 1.00 1.00 N ATOM 262 CA GLU A 20 47.277 -17.283 3.230 1.00 1.00 C ATOM 263 C GLU A 20 47.500 -17.216 1.723 1.00 1.00 C ATOM 264 O GLU A 20 47.295 -18.199 1.011 1.00 1.00 O ATOM 265 CB GLU A 20 45.778 -17.205 3.530 1.00 1.00 C ATOM 266 CG GLU A 20 45.559 -17.213 5.044 1.00 1.00 C ATOM 267 CD GLU A 20 44.434 -18.179 5.401 1.00 1.00 C ATOM 268 OE1 GLU A 20 43.323 -17.957 4.948 1.00 1.00 O ATOM 269 OE2 GLU A 20 44.699 -19.125 6.124 1.00 1.00 O ATOM 0 H GLU A 20 47.442 -15.327 3.976 1.00 1.00 H new ATOM 0 HA GLU A 20 47.674 -18.227 3.602 1.00 1.00 H new ATOM 0 HB2 GLU A 20 45.356 -16.299 3.096 1.00 1.00 H new ATOM 0 HB3 GLU A 20 45.261 -18.048 3.073 1.00 1.00 H new ATOM 0 HG2 GLU A 20 46.478 -17.508 5.551 1.00 1.00 H new ATOM 0 HG3 GLU A 20 45.312 -16.209 5.390 1.00 1.00 H new ATOM 276 N TYR A 21 47.922 -16.051 1.243 1.00 1.00 N ATOM 277 CA TYR A 21 48.170 -15.867 -0.182 1.00 1.00 C ATOM 278 C TYR A 21 49.208 -16.868 -0.679 1.00 1.00 C ATOM 279 O TYR A 21 49.110 -17.375 -1.796 1.00 1.00 O ATOM 280 CB TYR A 21 48.662 -14.444 -0.447 1.00 1.00 C ATOM 281 CG TYR A 21 49.091 -14.319 -1.890 1.00 1.00 C ATOM 282 CD1 TYR A 21 50.368 -14.741 -2.279 1.00 1.00 C ATOM 283 CD2 TYR A 21 48.211 -13.783 -2.838 1.00 1.00 C ATOM 284 CE1 TYR A 21 50.764 -14.625 -3.618 1.00 1.00 C ATOM 285 CE2 TYR A 21 48.607 -13.668 -4.175 1.00 1.00 C ATOM 286 CZ TYR A 21 49.884 -14.090 -4.566 1.00 1.00 C ATOM 287 OH TYR A 21 50.275 -13.976 -5.884 1.00 1.00 O ATOM 0 H TYR A 21 48.098 -15.225 1.815 1.00 1.00 H new ATOM 0 HA TYR A 21 47.236 -16.033 -0.719 1.00 1.00 H new ATOM 0 HB2 TYR A 21 47.870 -13.728 -0.229 1.00 1.00 H new ATOM 0 HB3 TYR A 21 49.496 -14.208 0.213 1.00 1.00 H new ATOM 0 HD1 TYR A 21 51.047 -15.155 -1.548 1.00 1.00 H new ATOM 0 HD2 TYR A 21 47.226 -13.458 -2.537 1.00 1.00 H new ATOM 0 HE1 TYR A 21 51.749 -14.949 -3.919 1.00 1.00 H new ATOM 0 HE2 TYR A 21 47.928 -13.254 -4.906 1.00 1.00 H new ATOM 0 HH TYR A 21 49.545 -13.586 -6.409 1.00 1.00 H new ATOM 297 N THR A 22 50.201 -17.147 0.159 1.00 1.00 N ATOM 298 CA THR A 22 51.253 -18.090 -0.206 1.00 1.00 C ATOM 299 C THR A 22 50.719 -19.518 -0.200 1.00 1.00 C ATOM 300 O THR A 22 51.371 -20.437 -0.694 1.00 1.00 O ATOM 301 CB THR A 22 52.421 -17.974 0.776 1.00 1.00 C ATOM 302 OG1 THR A 22 51.921 -17.664 2.069 1.00 1.00 O ATOM 303 CG2 THR A 22 53.371 -16.868 0.314 1.00 1.00 C ATOM 0 H THR A 22 50.300 -16.738 1.088 1.00 1.00 H new ATOM 0 HA THR A 22 51.599 -17.849 -1.211 1.00 1.00 H new ATOM 0 HB THR A 22 52.961 -18.920 0.813 1.00 1.00 H new ATOM 0 HG1 THR A 22 51.937 -16.693 2.202 1.00 1.00 H new ATOM 0 HG21 THR A 22 54.202 -16.786 1.014 1.00 1.00 H new ATOM 0 HG22 THR A 22 53.754 -17.108 -0.678 1.00 1.00 H new ATOM 0 HG23 THR A 22 52.834 -15.920 0.276 1.00 1.00 H new ATOM 311 N ASP A 23 49.529 -19.697 0.365 1.00 1.00 N ATOM 312 CA ASP A 23 48.916 -21.018 0.430 1.00 1.00 C ATOM 313 C ASP A 23 47.848 -21.167 -0.648 1.00 1.00 C ATOM 314 O ASP A 23 47.803 -22.172 -1.357 1.00 1.00 O ATOM 315 CB ASP A 23 48.287 -21.235 1.808 1.00 1.00 C ATOM 316 CG ASP A 23 49.300 -21.884 2.746 1.00 1.00 C ATOM 317 OD1 ASP A 23 50.335 -21.279 2.979 1.00 1.00 O ATOM 318 OD2 ASP A 23 49.027 -22.974 3.219 1.00 1.00 O ATOM 0 H ASP A 23 48.974 -18.950 0.781 1.00 1.00 H new ATOM 0 HA ASP A 23 49.691 -21.766 0.263 1.00 1.00 H new ATOM 0 HB2 ASP A 23 47.956 -20.282 2.220 1.00 1.00 H new ATOM 0 HB3 ASP A 23 47.404 -21.868 1.719 1.00 1.00 H new ATOM 323 N TRP A 24 46.987 -20.161 -0.764 1.00 1.00 N ATOM 324 CA TRP A 24 45.922 -20.191 -1.759 1.00 1.00 C ATOM 325 C TRP A 24 46.472 -20.603 -3.122 1.00 1.00 C ATOM 326 O TRP A 24 45.931 -21.494 -3.776 1.00 1.00 O ATOM 327 CB TRP A 24 45.268 -18.813 -1.868 1.00 1.00 C ATOM 328 CG TRP A 24 44.876 -18.557 -3.287 1.00 1.00 C ATOM 329 CD1 TRP A 24 43.744 -19.010 -3.874 1.00 1.00 C ATOM 330 CD2 TRP A 24 45.592 -17.802 -4.307 1.00 1.00 C ATOM 331 NE1 TRP A 24 43.720 -18.580 -5.188 1.00 1.00 N ATOM 332 CE2 TRP A 24 44.837 -17.831 -5.503 1.00 1.00 C ATOM 333 CE3 TRP A 24 46.811 -17.099 -4.310 1.00 1.00 C ATOM 334 CZ2 TRP A 24 45.275 -17.187 -6.661 1.00 1.00 C ATOM 335 CZ3 TRP A 24 47.255 -16.450 -5.473 1.00 1.00 C ATOM 336 CH2 TRP A 24 46.488 -16.494 -6.647 1.00 1.00 C ATOM 0 H TRP A 24 47.005 -19.321 -0.186 1.00 1.00 H new ATOM 0 HA TRP A 24 45.178 -20.922 -1.443 1.00 1.00 H new ATOM 0 HB2 TRP A 24 44.391 -18.763 -1.223 1.00 1.00 H new ATOM 0 HB3 TRP A 24 45.959 -18.043 -1.526 1.00 1.00 H new ATOM 0 HD1 TRP A 24 42.984 -19.609 -3.395 1.00 1.00 H new ATOM 0 HE1 TRP A 24 42.969 -18.790 -5.845 1.00 1.00 H new ATOM 0 HE3 TRP A 24 47.409 -17.058 -3.412 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 44.680 -17.224 -7.562 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 48.192 -15.914 -5.464 1.00 1.00 H new ATOM 0 HH2 TRP A 24 46.835 -15.993 -7.539 1.00 1.00 H new ATOM 347 N LYS A 25 47.549 -19.949 -3.542 1.00 1.00 N ATOM 348 CA LYS A 25 48.164 -20.256 -4.827 1.00 1.00 C ATOM 349 C LYS A 25 48.345 -21.761 -4.987 1.00 1.00 C ATOM 350 O LYS A 25 48.276 -22.291 -6.097 1.00 1.00 O ATOM 351 CB LYS A 25 49.523 -19.561 -4.936 1.00 1.00 C ATOM 352 CG LYS A 25 50.001 -19.597 -6.389 1.00 1.00 C ATOM 353 CD LYS A 25 51.446 -19.098 -6.464 1.00 1.00 C ATOM 354 CE LYS A 25 51.928 -19.147 -7.915 1.00 1.00 C ATOM 355 NZ LYS A 25 52.376 -17.789 -8.334 1.00 1.00 N ATOM 0 H LYS A 25 48.011 -19.208 -3.015 1.00 1.00 H new ATOM 0 HA LYS A 25 47.508 -19.894 -5.619 1.00 1.00 H new ATOM 0 HB2 LYS A 25 49.444 -18.529 -4.594 1.00 1.00 H new ATOM 0 HB3 LYS A 25 50.249 -20.056 -4.291 1.00 1.00 H new ATOM 0 HG2 LYS A 25 49.935 -20.613 -6.780 1.00 1.00 H new ATOM 0 HG3 LYS A 25 49.357 -18.974 -7.010 1.00 1.00 H new ATOM 0 HD2 LYS A 25 51.510 -18.079 -6.082 1.00 1.00 H new ATOM 0 HD3 LYS A 25 52.088 -19.715 -5.835 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.748 -19.859 -8.014 1.00 1.00 H new ATOM 0 HE3 LYS A 25 51.125 -19.494 -8.565 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 52.704 -17.821 -9.320 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 51.582 -17.122 -8.254 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 53.155 -17.476 -7.720 1.00 1.00 H new ATOM 369 N SER A 26 48.577 -22.445 -3.872 1.00 1.00 N ATOM 370 CA SER A 26 48.766 -23.891 -3.899 1.00 1.00 C ATOM 371 C SER A 26 47.434 -24.609 -3.702 1.00 1.00 C ATOM 372 O SER A 26 47.116 -25.553 -4.424 1.00 1.00 O ATOM 373 CB SER A 26 49.741 -24.310 -2.799 1.00 1.00 C ATOM 374 OG SER A 26 50.883 -23.464 -2.836 1.00 1.00 O ATOM 0 H SER A 26 48.638 -22.025 -2.944 1.00 1.00 H new ATOM 0 HA SER A 26 49.175 -24.168 -4.871 1.00 1.00 H new ATOM 0 HB2 SER A 26 49.257 -24.245 -1.824 1.00 1.00 H new ATOM 0 HB3 SER A 26 50.039 -25.349 -2.938 1.00 1.00 H new ATOM 0 HG SER A 26 51.509 -23.729 -2.131 1.00 1.00 H new ATOM 380 N SER A 27 46.661 -24.154 -2.722 1.00 1.00 N ATOM 381 CA SER A 27 45.366 -24.761 -2.440 1.00 1.00 C ATOM 382 C SER A 27 44.331 -24.317 -3.467 1.00 1.00 C ATOM 383 O SER A 27 43.152 -24.653 -3.361 1.00 1.00 O ATOM 384 CB SER A 27 44.898 -24.367 -1.038 1.00 1.00 C ATOM 385 OG SER A 27 45.969 -24.543 -0.121 1.00 1.00 O ATOM 0 H SER A 27 46.906 -23.373 -2.114 1.00 1.00 H new ATOM 0 HA SER A 27 45.474 -25.844 -2.495 1.00 1.00 H new ATOM 0 HB2 SER A 27 44.565 -23.329 -1.031 1.00 1.00 H new ATOM 0 HB3 SER A 27 44.045 -24.978 -0.741 1.00 1.00 H new ATOM 0 HG SER A 27 45.674 -24.290 0.779 1.00 1.00 H new ATOM 391 N GLY A 28 44.780 -23.561 -4.464 1.00 1.00 N ATOM 392 CA GLY A 28 43.883 -23.079 -5.507 1.00 1.00 C ATOM 393 C GLY A 28 43.736 -24.113 -6.616 1.00 1.00 C ATOM 394 O GLY A 28 42.910 -23.962 -7.516 1.00 1.00 O ATOM 0 H GLY A 28 45.752 -23.271 -4.571 1.00 1.00 H new ATOM 0 HA2 GLY A 28 42.906 -22.858 -5.078 1.00 1.00 H new ATOM 0 HA3 GLY A 28 44.268 -22.147 -5.921 1.00 1.00 H new ATOM 398 N ALA A 29 44.542 -25.168 -6.543 1.00 1.00 N ATOM 399 CA ALA A 29 44.492 -26.227 -7.544 1.00 1.00 C ATOM 400 C ALA A 29 43.566 -27.346 -7.082 1.00 1.00 C ATOM 401 O ALA A 29 43.883 -28.527 -7.221 1.00 1.00 O ATOM 402 CB ALA A 29 45.894 -26.787 -7.786 1.00 1.00 C ATOM 0 H ALA A 29 45.233 -25.312 -5.806 1.00 1.00 H new ATOM 0 HA ALA A 29 44.107 -25.808 -8.474 1.00 1.00 H new ATOM 0 HB1 ALA A 29 45.846 -27.577 -8.535 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.548 -25.990 -8.141 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.289 -27.193 -6.855 1.00 1.00 H new ATOM 408 N LEU A 30 42.420 -26.962 -6.530 1.00 1.00 N ATOM 409 CA LEU A 30 41.450 -27.940 -6.045 1.00 1.00 C ATOM 410 C LEU A 30 40.146 -27.260 -5.632 1.00 1.00 C ATOM 411 O LEU A 30 39.077 -27.866 -5.694 1.00 1.00 O ATOM 412 CB LEU A 30 42.030 -28.702 -4.851 1.00 1.00 C ATOM 413 CG LEU A 30 42.300 -27.726 -3.705 1.00 1.00 C ATOM 414 CD1 LEU A 30 41.252 -27.923 -2.608 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.693 -27.990 -3.129 1.00 1.00 C ATOM 0 H LEU A 30 42.140 -25.989 -6.407 1.00 1.00 H new ATOM 0 HA LEU A 30 41.236 -28.636 -6.856 1.00 1.00 H new ATOM 0 HB2 LEU A 30 41.334 -29.476 -4.527 1.00 1.00 H new ATOM 0 HB3 LEU A 30 42.953 -29.204 -5.140 1.00 1.00 H new ATOM 0 HG LEU A 30 42.247 -26.704 -4.079 1.00 1.00 H new ATOM 0 HD11 LEU A 30 41.445 -27.227 -1.791 1.00 1.00 H new ATOM 0 HD12 LEU A 30 40.259 -27.737 -3.016 1.00 1.00 H new ATOM 0 HD13 LEU A 30 41.305 -28.945 -2.234 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.887 -27.295 -2.312 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.744 -29.013 -2.755 1.00 1.00 H new ATOM 0 HD23 LEU A 30 44.442 -27.851 -3.909 1.00 1.00 H new ATOM 446 N PRO A 32 38.744 -24.571 -7.127 1.00 1.00 N ATOM 447 CA PRO A 32 37.948 -24.177 -8.329 1.00 1.00 C ATOM 448 C PRO A 32 36.948 -25.258 -8.732 1.00 1.00 C ATOM 449 O PRO A 32 35.893 -24.963 -9.293 1.00 1.00 O ATOM 450 CB PRO A 32 38.996 -23.970 -9.429 1.00 1.00 C ATOM 451 CG PRO A 32 40.293 -23.782 -8.718 1.00 1.00 C ATOM 452 CD PRO A 32 40.189 -24.572 -7.417 1.00 1.00 C ATOM 0 HA PRO A 32 37.350 -23.285 -8.140 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.037 -24.830 -10.098 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.755 -23.101 -10.041 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.124 -24.141 -9.325 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.477 -22.726 -8.518 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.575 -25.585 -7.531 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.759 -24.102 -6.616 1.00 1.00 H new ATOM 460 N ALA A 33 37.288 -26.510 -8.443 1.00 1.00 N ATOM 461 CA ALA A 33 36.414 -27.626 -8.780 1.00 1.00 C ATOM 462 C ALA A 33 35.032 -27.430 -8.166 1.00 1.00 C ATOM 463 O ALA A 33 34.049 -27.230 -8.878 1.00 1.00 O ATOM 464 CB ALA A 33 37.019 -28.937 -8.273 1.00 1.00 C ATOM 0 H ALA A 33 38.157 -26.775 -7.979 1.00 1.00 H new ATOM 0 HA ALA A 33 36.314 -27.668 -9.865 1.00 1.00 H new ATOM 0 HB1 ALA A 33 36.359 -29.766 -8.529 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.993 -29.092 -8.737 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.137 -28.889 -7.190 1.00 1.00 H new ATOM 470 N ILE A 34 34.965 -27.489 -6.841 1.00 1.00 N ATOM 471 CA ILE A 34 33.695 -27.317 -6.142 1.00 1.00 C ATOM 472 C ILE A 34 32.999 -26.045 -6.615 1.00 1.00 C ATOM 473 O ILE A 34 31.785 -26.031 -6.822 1.00 1.00 O ATOM 474 CB ILE A 34 33.937 -27.248 -4.631 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.017 -28.671 -4.065 1.00 1.00 C ATOM 476 CG2 ILE A 34 32.796 -26.482 -3.954 1.00 1.00 C ATOM 477 CD1 ILE A 34 32.617 -29.174 -3.695 1.00 1.00 C ATOM 0 H ILE A 34 35.767 -27.653 -6.233 1.00 1.00 H new ATOM 0 HA ILE A 34 33.054 -28.170 -6.363 1.00 1.00 H new ATOM 0 HB ILE A 34 34.875 -26.727 -4.438 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.468 -29.338 -4.800 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.660 -28.684 -3.185 1.00 1.00 H new ATOM 0 HG21 ILE A 34 32.975 -26.437 -2.880 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.748 -25.470 -4.356 1.00 1.00 H new ATOM 0 HG23 ILE A 34 31.852 -26.993 -4.143 1.00 1.00 H new ATOM 0 HD11 ILE A 34 32.688 -30.185 -3.294 1.00 1.00 H new ATOM 0 HD12 ILE A 34 32.181 -28.516 -2.944 1.00 1.00 H new ATOM 0 HD13 ILE A 34 31.986 -29.179 -4.583 1.00 1.00 H new ATOM 489 N TYR A 35 33.775 -24.980 -6.785 1.00 1.00 N ATOM 490 CA TYR A 35 33.221 -23.709 -7.235 1.00 1.00 C ATOM 491 C TYR A 35 32.540 -23.873 -8.589 1.00 1.00 C ATOM 492 O TYR A 35 31.333 -23.663 -8.717 1.00 1.00 O ATOM 493 CB TYR A 35 34.335 -22.666 -7.345 1.00 1.00 C ATOM 494 CG TYR A 35 34.132 -21.602 -6.292 1.00 1.00 C ATOM 495 CD1 TYR A 35 34.424 -21.881 -4.952 1.00 1.00 C ATOM 496 CD2 TYR A 35 33.654 -20.338 -6.657 1.00 1.00 C ATOM 497 CE1 TYR A 35 34.236 -20.895 -3.975 1.00 1.00 C ATOM 498 CE2 TYR A 35 33.465 -19.353 -5.680 1.00 1.00 C ATOM 499 CZ TYR A 35 33.757 -19.631 -4.339 1.00 1.00 C ATOM 500 OH TYR A 35 33.572 -18.659 -3.377 1.00 1.00 O ATOM 0 H TYR A 35 34.781 -24.971 -6.619 1.00 1.00 H new ATOM 0 HA TYR A 35 32.481 -23.376 -6.507 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.307 -23.141 -7.215 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.330 -22.216 -8.338 1.00 1.00 H new ATOM 0 HD1 TYR A 35 34.794 -22.856 -4.671 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.431 -20.123 -7.692 1.00 1.00 H new ATOM 0 HE1 TYR A 35 34.461 -21.110 -2.941 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.094 -18.378 -5.961 1.00 1.00 H new ATOM 0 HH TYR A 35 33.236 -17.841 -3.799 1.00 1.00 H new ATOM 510 N MET A 36 33.319 -24.252 -9.596 1.00 1.00 N ATOM 511 CA MET A 36 32.779 -24.443 -10.937 1.00 1.00 C ATOM 512 C MET A 36 31.703 -25.523 -10.932 1.00 1.00 C ATOM 513 O MET A 36 30.573 -25.290 -11.362 1.00 1.00 O ATOM 514 CB MET A 36 33.899 -24.841 -11.900 1.00 1.00 C ATOM 515 CG MET A 36 34.451 -23.590 -12.586 1.00 1.00 C ATOM 516 SD MET A 36 33.225 -22.950 -13.754 1.00 1.00 S ATOM 517 CE MET A 36 33.099 -21.284 -13.058 1.00 1.00 C ATOM 0 H MET A 36 34.319 -24.432 -9.511 1.00 1.00 H new ATOM 0 HA MET A 36 32.334 -23.504 -11.266 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.694 -25.352 -11.358 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.521 -25.540 -12.645 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.691 -22.830 -11.842 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.377 -23.828 -13.109 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.368 -20.707 -13.625 1.00 1.00 H new ATOM 0 HE2 MET A 36 32.783 -21.348 -12.017 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.070 -20.792 -13.113 1.00 1.00 H new ATOM 527 N LEU A 37 32.062 -26.706 -10.442 1.00 1.00 N ATOM 528 CA LEU A 37 31.118 -27.815 -10.385 1.00 1.00 C ATOM 529 C LEU A 37 29.779 -27.347 -9.826 1.00 1.00 C ATOM 530 O LEU A 37 28.729 -27.888 -10.168 1.00 1.00 O ATOM 531 CB LEU A 37 31.679 -28.934 -9.506 1.00 1.00 C ATOM 532 CG LEU A 37 30.845 -30.202 -9.699 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.596 -31.173 -10.612 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.603 -30.864 -8.342 1.00 1.00 C ATOM 0 H LEU A 37 32.992 -26.920 -10.082 1.00 1.00 H new ATOM 0 HA LEU A 37 30.965 -28.192 -11.396 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.720 -29.128 -9.766 1.00 1.00 H new ATOM 0 HB3 LEU A 37 31.663 -28.631 -8.459 1.00 1.00 H new ATOM 0 HG LEU A 37 29.889 -29.942 -10.153 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.002 -32.076 -10.750 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.770 -30.702 -11.580 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.552 -31.433 -10.158 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.009 -31.768 -8.479 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.559 -31.124 -7.888 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.068 -30.173 -7.690 1.00 1.00 H new ATOM 546 N VAL A 38 29.826 -26.338 -8.962 1.00 1.00 N ATOM 547 CA VAL A 38 28.610 -25.804 -8.360 1.00 1.00 C ATOM 548 C VAL A 38 28.130 -24.572 -9.121 1.00 1.00 C ATOM 549 O VAL A 38 27.001 -24.118 -8.937 1.00 1.00 O ATOM 550 CB VAL A 38 28.871 -25.433 -6.898 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.674 -24.655 -6.348 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.069 -26.710 -6.077 1.00 1.00 C ATOM 0 H VAL A 38 30.686 -25.877 -8.665 1.00 1.00 H new ATOM 0 HA VAL A 38 27.837 -26.571 -8.409 1.00 1.00 H new ATOM 0 HB VAL A 38 29.767 -24.815 -6.833 1.00 1.00 H new ATOM 0 HG11 VAL A 38 27.859 -24.391 -5.307 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.530 -23.747 -6.933 1.00 1.00 H new ATOM 0 HG13 VAL A 38 26.778 -25.273 -6.412 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.255 -26.448 -5.035 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.172 -27.327 -6.141 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.921 -27.266 -6.469 1.00 1.00 H new ATOM 562 N PHE A 39 28.996 -24.035 -9.975 1.00 1.00 N ATOM 563 CA PHE A 39 28.648 -22.856 -10.759 1.00 1.00 C ATOM 564 C PHE A 39 27.849 -23.250 -11.997 1.00 1.00 C ATOM 565 O PHE A 39 26.743 -22.755 -12.217 1.00 1.00 O ATOM 566 CB PHE A 39 29.918 -22.116 -11.185 1.00 1.00 C ATOM 567 CG PHE A 39 29.582 -20.679 -11.503 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.155 -20.328 -12.789 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.697 -19.697 -10.511 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.843 -18.995 -13.084 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.385 -18.365 -10.806 1.00 1.00 C ATOM 572 CZ PHE A 39 28.958 -18.014 -12.092 1.00 1.00 C ATOM 0 H PHE A 39 29.936 -24.394 -10.141 1.00 1.00 H new ATOM 0 HA PHE A 39 28.036 -22.201 -10.139 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.661 -22.159 -10.389 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.358 -22.599 -12.057 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.066 -21.085 -13.554 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.026 -19.968 -9.519 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.514 -18.724 -14.076 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.474 -17.608 -10.041 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.717 -16.986 -12.319 1.00 1.00 H new ATOM 582 N LEU A 40 28.415 -24.141 -12.804 1.00 1.00 N ATOM 583 CA LEU A 40 27.745 -24.591 -14.019 1.00 1.00 C ATOM 584 C LEU A 40 26.556 -25.487 -13.681 1.00 1.00 C ATOM 585 O LEU A 40 25.827 -25.922 -14.573 1.00 1.00 O ATOM 586 CB LEU A 40 28.727 -25.353 -14.915 1.00 1.00 C ATOM 587 CG LEU A 40 29.521 -26.360 -14.080 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.445 -27.740 -14.737 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.983 -25.915 -14.002 1.00 1.00 C ATOM 0 H LEU A 40 29.329 -24.563 -12.641 1.00 1.00 H new ATOM 0 HA LEU A 40 27.381 -23.712 -14.551 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.184 -25.871 -15.706 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.407 -24.654 -15.401 1.00 1.00 H new ATOM 0 HG LEU A 40 29.100 -26.411 -13.076 1.00 1.00 H new ATOM 0 HD11 LEU A 40 30.010 -28.458 -14.143 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.404 -28.058 -14.796 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.866 -27.689 -15.741 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.550 -26.631 -13.407 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.402 -25.865 -15.007 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.040 -24.931 -13.536 1.00 1.00 H new ATOM 601 N LEU A 41 26.365 -25.752 -12.391 1.00 1.00 N ATOM 602 CA LEU A 41 25.258 -26.592 -11.941 1.00 1.00 C ATOM 603 C LEU A 41 24.410 -25.851 -10.913 1.00 1.00 C ATOM 604 O LEU A 41 23.373 -26.349 -10.475 1.00 1.00 O ATOM 605 CB LEU A 41 25.795 -27.885 -11.317 1.00 1.00 C ATOM 606 CG LEU A 41 26.640 -28.649 -12.341 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.215 -29.909 -11.690 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.772 -29.052 -13.537 1.00 1.00 C ATOM 0 H LEU A 41 26.960 -25.399 -11.641 1.00 1.00 H new ATOM 0 HA LEU A 41 24.641 -26.835 -12.806 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.396 -27.652 -10.438 1.00 1.00 H new ATOM 0 HB3 LEU A 41 24.966 -28.508 -10.980 1.00 1.00 H new ATOM 0 HG LEU A 41 27.452 -28.007 -12.683 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.816 -30.453 -12.418 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.839 -29.628 -10.842 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.400 -30.545 -11.345 1.00 1.00 H new ATOM 0 HD21 LEU A 41 26.380 -29.595 -14.261 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.957 -29.690 -13.196 1.00 1.00 H new ATOM 0 HD23 LEU A 41 25.361 -28.158 -14.006 1.00 1.00 H new ATOM 620 N GLY A 42 24.859 -24.658 -10.533 1.00 1.00 N ATOM 621 CA GLY A 42 24.134 -23.854 -9.555 1.00 1.00 C ATOM 622 C GLY A 42 24.025 -22.404 -10.014 1.00 1.00 C ATOM 623 O GLY A 42 23.548 -21.543 -9.274 1.00 1.00 O ATOM 0 H GLY A 42 25.715 -24.229 -10.885 1.00 1.00 H new ATOM 0 HA2 GLY A 42 23.137 -24.268 -9.406 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.644 -23.897 -8.593 1.00 1.00 H new ATOM 627 N THR A 43 24.470 -22.141 -11.239 1.00 1.00 N ATOM 628 CA THR A 43 24.415 -20.790 -11.783 1.00 1.00 C ATOM 629 C THR A 43 24.319 -20.828 -13.306 1.00 1.00 C ATOM 630 O THR A 43 24.738 -19.891 -13.986 1.00 1.00 O ATOM 631 CB THR A 43 25.663 -20.008 -11.368 1.00 1.00 C ATOM 632 OG1 THR A 43 25.987 -20.319 -10.020 1.00 1.00 O ATOM 633 CG2 THR A 43 25.393 -18.508 -11.496 1.00 1.00 C ATOM 0 H THR A 43 24.869 -22.838 -11.868 1.00 1.00 H new ATOM 0 HA THR A 43 23.528 -20.295 -11.387 1.00 1.00 H new ATOM 0 HB THR A 43 26.496 -20.281 -12.015 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.787 -19.820 -9.752 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.282 -17.952 -11.200 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.143 -18.270 -12.530 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.560 -18.232 -10.849 1.00 1.00 H new ATOM 641 N THR A 44 23.764 -21.917 -13.829 1.00 1.00 N ATOM 642 CA THR A 44 23.610 -22.074 -15.272 1.00 1.00 C ATOM 643 C THR A 44 22.173 -22.451 -15.614 1.00 1.00 C ATOM 644 O THR A 44 21.567 -21.874 -16.516 1.00 1.00 O ATOM 645 CB THR A 44 24.561 -23.158 -15.784 1.00 1.00 C ATOM 646 OG1 THR A 44 25.857 -22.603 -15.961 1.00 1.00 O ATOM 647 CG2 THR A 44 24.050 -23.701 -17.120 1.00 1.00 C ATOM 0 H THR A 44 23.415 -22.701 -13.278 1.00 1.00 H new ATOM 0 HA THR A 44 23.851 -21.126 -15.752 1.00 1.00 H new ATOM 0 HB THR A 44 24.608 -23.971 -15.059 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.376 -23.171 -16.568 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.729 -24.473 -17.483 1.00 1.00 H new ATOM 0 HG22 THR A 44 23.056 -24.127 -16.983 1.00 1.00 H new ATOM 0 HG23 THR A 44 24.001 -22.891 -17.847 1.00 1.00 H new ATOM 655 N GLY A 45 21.637 -23.422 -14.880 1.00 1.00 N ATOM 656 CA GLY A 45 20.267 -23.876 -15.099 1.00 1.00 C ATOM 657 C GLY A 45 19.441 -23.727 -13.826 1.00 1.00 C ATOM 658 O GLY A 45 18.283 -24.142 -13.774 1.00 1.00 O ATOM 0 H GLY A 45 22.129 -23.909 -14.130 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.811 -23.299 -15.904 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.270 -24.919 -15.417 1.00 1.00 H new ATOM 662 N ASN A 46 20.045 -23.130 -12.804 1.00 1.00 N ATOM 663 CA ASN A 46 19.361 -22.929 -11.533 1.00 1.00 C ATOM 664 C ASN A 46 18.915 -21.477 -11.388 1.00 1.00 C ATOM 665 O ASN A 46 17.755 -21.202 -11.081 1.00 1.00 O ATOM 666 CB ASN A 46 20.291 -23.298 -10.375 1.00 1.00 C ATOM 667 CG ASN A 46 20.341 -24.812 -10.208 1.00 1.00 C ATOM 668 OD1 ASN A 46 21.107 -25.520 -10.993 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 19.665 -25.365 -9.341 1.00 1.00 N flip ATOM 0 H ASN A 46 21.002 -22.779 -12.831 1.00 1.00 H new ATOM 0 HA ASN A 46 18.481 -23.571 -11.510 1.00 1.00 H new ATOM 0 HB2 ASN A 46 21.292 -22.912 -10.565 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.940 -22.834 -9.454 1.00 1.00 H new ATOM 0 HD21 ASN A 46 19.067 -24.810 -8.729 1.00 1.00 H new ATOM 0 HD22 ASN A 46 19.702 -26.379 -9.234 1.00 1.00 H new ATOM 676 N GLY A 47 19.844 -20.553 -11.612 1.00 1.00 N ATOM 677 CA GLY A 47 19.535 -19.132 -11.502 1.00 1.00 C ATOM 678 C GLY A 47 18.552 -18.703 -12.586 1.00 1.00 C ATOM 679 O GLY A 47 17.570 -18.017 -12.308 1.00 1.00 O ATOM 0 H GLY A 47 20.809 -20.760 -11.869 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.113 -18.923 -10.519 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.452 -18.549 -11.586 1.00 1.00 H new ATOM 683 N LEU A 48 18.825 -19.112 -13.821 1.00 1.00 N ATOM 684 CA LEU A 48 17.957 -18.762 -14.939 1.00 1.00 C ATOM 685 C LEU A 48 16.524 -19.205 -14.658 1.00 1.00 C ATOM 686 O LEU A 48 15.581 -18.433 -14.829 1.00 1.00 O ATOM 687 CB LEU A 48 18.464 -19.429 -16.222 1.00 1.00 C ATOM 688 CG LEU A 48 17.651 -18.942 -17.430 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.870 -17.440 -17.645 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.100 -19.701 -18.680 1.00 1.00 C ATOM 0 H LEU A 48 19.633 -19.681 -14.071 1.00 1.00 H new ATOM 0 HA LEU A 48 17.971 -17.680 -15.066 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.519 -19.198 -16.368 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.384 -20.512 -16.133 1.00 1.00 H new ATOM 0 HG LEU A 48 16.593 -19.124 -17.243 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.288 -17.107 -18.504 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.550 -16.895 -16.757 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.928 -17.249 -17.827 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.525 -19.358 -19.540 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.160 -19.518 -18.856 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.935 -20.769 -18.536 1.00 1.00 H new ATOM 702 N VAL A 49 16.369 -20.452 -14.227 1.00 1.00 N ATOM 703 CA VAL A 49 15.047 -20.987 -13.926 1.00 1.00 C ATOM 704 C VAL A 49 14.379 -20.173 -12.822 1.00 1.00 C ATOM 705 O VAL A 49 13.435 -19.424 -13.076 1.00 1.00 O ATOM 706 CB VAL A 49 15.161 -22.447 -13.488 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.887 -22.858 -12.746 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.342 -23.336 -14.720 1.00 1.00 C ATOM 0 H VAL A 49 17.137 -21.107 -14.079 1.00 1.00 H new ATOM 0 HA VAL A 49 14.437 -20.926 -14.827 1.00 1.00 H new ATOM 0 HB VAL A 49 16.020 -22.562 -12.827 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.968 -23.899 -12.433 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.757 -22.225 -11.868 1.00 1.00 H new ATOM 0 HG13 VAL A 49 13.028 -22.743 -13.407 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.423 -24.377 -14.408 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.483 -23.221 -15.381 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.249 -23.044 -15.249 1.00 1.00 H new ATOM 718 N LEU A 50 14.876 -20.325 -11.599 1.00 1.00 N ATOM 719 CA LEU A 50 14.320 -19.598 -10.464 1.00 1.00 C ATOM 720 C LEU A 50 14.008 -18.157 -10.852 1.00 1.00 C ATOM 721 O LEU A 50 13.093 -17.541 -10.306 1.00 1.00 O ATOM 722 CB LEU A 50 15.311 -19.613 -9.298 1.00 1.00 C ATOM 723 CG LEU A 50 15.222 -20.954 -8.569 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.587 -21.301 -7.971 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.186 -20.856 -7.448 1.00 1.00 C ATOM 0 H LEU A 50 15.657 -20.940 -11.369 1.00 1.00 H new ATOM 0 HA LEU A 50 13.395 -20.088 -10.160 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.324 -19.454 -9.666 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.091 -18.797 -8.609 1.00 1.00 H new ATOM 0 HG LEU A 50 14.925 -21.731 -9.273 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.524 -22.257 -7.451 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.327 -21.370 -8.769 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.884 -20.524 -7.267 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.122 -21.812 -6.928 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.484 -20.079 -6.744 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.213 -20.608 -7.872 1.00 1.00 H new ATOM 737 N TRP A 51 14.776 -17.626 -11.797 1.00 1.00 N ATOM 738 CA TRP A 51 14.572 -16.255 -12.251 1.00 1.00 C ATOM 739 C TRP A 51 13.400 -16.181 -13.223 1.00 1.00 C ATOM 740 O TRP A 51 12.496 -15.362 -13.060 1.00 1.00 O ATOM 741 CB TRP A 51 15.838 -15.738 -12.938 1.00 1.00 C ATOM 742 CG TRP A 51 15.569 -14.388 -13.522 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.763 -13.212 -12.882 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.057 -14.054 -14.845 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.405 -12.179 -13.727 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.964 -12.646 -14.949 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.671 -14.829 -15.954 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.503 -12.028 -16.112 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.206 -14.209 -17.126 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.122 -12.812 -17.205 1.00 1.00 C ATOM 0 H TRP A 51 15.539 -18.119 -12.260 1.00 1.00 H new ATOM 0 HA TRP A 51 14.350 -15.635 -11.383 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.657 -15.680 -12.221 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.149 -16.430 -13.721 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.137 -13.099 -11.875 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.460 -11.191 -13.478 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.732 -15.906 -15.904 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.441 -10.951 -16.167 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.911 -14.813 -17.972 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.763 -12.342 -18.109 1.00 1.00 H new ATOM 761 N THR A 52 13.422 -17.044 -14.234 1.00 1.00 N ATOM 762 CA THR A 52 12.354 -17.067 -15.227 1.00 1.00 C ATOM 763 C THR A 52 11.011 -17.347 -14.563 1.00 1.00 C ATOM 764 O THR A 52 10.011 -16.693 -14.860 1.00 1.00 O ATOM 765 CB THR A 52 12.641 -18.142 -16.278 1.00 1.00 C ATOM 766 OG1 THR A 52 13.597 -17.649 -17.208 1.00 1.00 O ATOM 767 CG2 THR A 52 11.349 -18.499 -17.012 1.00 1.00 C ATOM 0 H THR A 52 14.161 -17.731 -14.387 1.00 1.00 H new ATOM 0 HA THR A 52 12.311 -16.090 -15.709 1.00 1.00 H new ATOM 0 HB THR A 52 13.035 -19.033 -15.789 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.665 -16.675 -17.122 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.555 -19.265 -17.760 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.617 -18.877 -16.298 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.952 -17.610 -17.502 1.00 1.00 H new ATOM 775 N VAL A 53 10.994 -18.324 -13.661 1.00 1.00 N ATOM 776 CA VAL A 53 9.767 -18.681 -12.961 1.00 1.00 C ATOM 777 C VAL A 53 9.202 -17.472 -12.222 1.00 1.00 C ATOM 778 O VAL A 53 8.028 -17.133 -12.372 1.00 1.00 O ATOM 779 CB VAL A 53 10.042 -19.809 -11.964 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.935 -19.838 -10.908 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.073 -21.146 -12.705 1.00 1.00 C ATOM 0 H VAL A 53 11.810 -18.878 -13.400 1.00 1.00 H new ATOM 0 HA VAL A 53 9.036 -19.018 -13.696 1.00 1.00 H new ATOM 0 HB VAL A 53 11.003 -19.639 -11.479 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.131 -20.641 -10.198 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.911 -18.885 -10.380 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.974 -20.009 -11.393 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.269 -21.950 -11.996 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.112 -21.316 -13.190 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.861 -21.126 -13.458 1.00 1.00 H new ATOM 791 N PHE A 54 10.046 -16.826 -11.426 1.00 1.00 N ATOM 792 CA PHE A 54 9.622 -15.654 -10.670 1.00 1.00 C ATOM 793 C PHE A 54 8.971 -14.629 -11.593 1.00 1.00 C ATOM 794 O PHE A 54 8.150 -13.820 -11.160 1.00 1.00 O ATOM 795 CB PHE A 54 10.827 -15.022 -9.970 1.00 1.00 C ATOM 796 CG PHE A 54 10.651 -15.115 -8.472 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.458 -16.364 -7.869 1.00 1.00 C ATOM 798 CD2 PHE A 54 10.679 -13.956 -7.688 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.296 -16.453 -6.481 1.00 1.00 C ATOM 800 CE2 PHE A 54 10.516 -14.045 -6.301 1.00 1.00 C ATOM 801 CZ PHE A 54 10.324 -15.294 -5.696 1.00 1.00 C ATOM 0 H PHE A 54 11.021 -17.091 -11.288 1.00 1.00 H new ATOM 0 HA PHE A 54 8.892 -15.969 -9.924 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.743 -15.531 -10.271 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.929 -13.979 -10.270 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.434 -17.258 -8.474 1.00 1.00 H new ATOM 0 HD2 PHE A 54 10.826 -12.993 -8.154 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.149 -17.416 -6.016 1.00 1.00 H new ATOM 0 HE2 PHE A 54 10.538 -13.150 -5.697 1.00 1.00 H new ATOM 0 HZ PHE A 54 10.198 -15.363 -4.626 1.00 1.00 H new ATOM 811 N ARG A 55 9.344 -14.670 -12.869 1.00 1.00 N ATOM 812 CA ARG A 55 8.793 -13.741 -13.847 1.00 1.00 C ATOM 813 C ARG A 55 7.560 -14.340 -14.521 1.00 1.00 C ATOM 814 O ARG A 55 6.786 -13.628 -15.160 1.00 1.00 O ATOM 815 CB ARG A 55 9.850 -13.417 -14.909 1.00 1.00 C ATOM 816 CG ARG A 55 10.167 -11.913 -14.912 1.00 1.00 C ATOM 817 CD ARG A 55 10.926 -11.509 -13.638 1.00 1.00 C ATOM 818 NE ARG A 55 11.940 -12.500 -13.297 1.00 1.00 N ATOM 819 CZ ARG A 55 12.425 -12.590 -12.062 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.992 -11.786 -11.131 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.335 -13.482 -11.784 1.00 1.00 N ATOM 0 H ARG A 55 10.021 -15.333 -13.247 1.00 1.00 H new ATOM 0 HA ARG A 55 8.502 -12.827 -13.330 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.759 -13.986 -14.711 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.491 -13.721 -15.892 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.764 -11.665 -15.790 1.00 1.00 H new ATOM 0 HG3 ARG A 55 9.241 -11.342 -14.985 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.397 -10.537 -13.784 1.00 1.00 H new ATOM 0 HD3 ARG A 55 10.224 -11.402 -12.811 1.00 1.00 H new ATOM 0 HE ARG A 55 12.283 -13.135 -14.018 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.281 -11.088 -11.350 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.364 -11.855 -10.184 1.00 1.00 H new ATOM 0 HH21 ARG A 55 13.674 -14.109 -12.513 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.708 -13.552 -10.837 1.00 1.00 H new ATOM 835 N LYS A 56 7.385 -15.650 -14.374 1.00 1.00 N ATOM 836 CA LYS A 56 6.241 -16.328 -14.975 1.00 1.00 C ATOM 837 C LYS A 56 5.163 -16.583 -13.925 1.00 1.00 C ATOM 838 O LYS A 56 3.996 -16.783 -14.257 1.00 1.00 O ATOM 839 CB LYS A 56 6.695 -17.649 -15.622 1.00 1.00 C ATOM 840 CG LYS A 56 6.376 -18.845 -14.707 1.00 1.00 C ATOM 841 CD LYS A 56 7.068 -20.113 -15.233 1.00 1.00 C ATOM 842 CE LYS A 56 6.220 -20.742 -16.341 1.00 1.00 C ATOM 843 NZ LYS A 56 4.882 -21.110 -15.796 1.00 1.00 N ATOM 0 H LYS A 56 8.014 -16.258 -13.849 1.00 1.00 H new ATOM 0 HA LYS A 56 5.816 -15.689 -15.749 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.197 -17.778 -16.583 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.766 -17.613 -15.820 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.710 -18.634 -13.691 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.298 -19.001 -14.663 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.058 -19.866 -15.616 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.209 -20.826 -14.420 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.107 -20.042 -17.169 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.719 -21.626 -16.737 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 4.663 -22.094 -16.050 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 4.890 -21.013 -14.761 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 4.158 -20.480 -16.197 1.00 1.00 H new ATOM 857 N LYS A 57 5.567 -16.573 -12.658 1.00 1.00 N ATOM 858 CA LYS A 57 4.631 -16.800 -11.563 1.00 1.00 C ATOM 859 C LYS A 57 4.353 -15.495 -10.826 1.00 1.00 C ATOM 860 O LYS A 57 3.438 -15.415 -10.006 1.00 1.00 O ATOM 861 CB LYS A 57 5.207 -17.828 -10.587 1.00 1.00 C ATOM 862 CG LYS A 57 4.075 -18.440 -9.761 1.00 1.00 C ATOM 863 CD LYS A 57 4.573 -18.722 -8.342 1.00 1.00 C ATOM 864 CE LYS A 57 5.778 -19.662 -8.401 1.00 1.00 C ATOM 865 NZ LYS A 57 7.032 -18.872 -8.248 1.00 1.00 N ATOM 0 H LYS A 57 6.531 -16.411 -12.366 1.00 1.00 H new ATOM 0 HA LYS A 57 3.697 -17.180 -11.977 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.735 -18.609 -11.135 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.935 -17.353 -9.929 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.224 -17.760 -9.731 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.729 -19.363 -10.226 1.00 1.00 H new ATOM 0 HD2 LYS A 57 4.850 -17.789 -7.850 1.00 1.00 H new ATOM 0 HD3 LYS A 57 3.777 -19.171 -7.748 1.00 1.00 H new ATOM 0 HE2 LYS A 57 5.708 -20.410 -7.611 1.00 1.00 H new ATOM 0 HE3 LYS A 57 5.787 -20.199 -9.349 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 7.764 -19.465 -7.807 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 7.359 -18.556 -9.183 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 6.849 -18.043 -7.647 1.00 1.00 H new ATOM 879 N GLY A 58 5.150 -14.475 -11.126 1.00 1.00 N ATOM 880 CA GLY A 58 4.983 -13.176 -10.489 1.00 1.00 C ATOM 881 C GLY A 58 3.896 -12.365 -11.183 1.00 1.00 C ATOM 882 O GLY A 58 3.174 -11.601 -10.543 1.00 1.00 O ATOM 0 H GLY A 58 5.913 -14.523 -11.802 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.726 -13.312 -9.439 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.925 -12.629 -10.518 1.00 1.00 H new ATOM 886 N HIS A 59 3.783 -12.538 -12.495 1.00 1.00 N ATOM 887 CA HIS A 59 2.776 -11.816 -13.262 1.00 1.00 C ATOM 888 C HIS A 59 1.446 -11.808 -12.515 1.00 1.00 C ATOM 889 O HIS A 59 0.683 -10.846 -12.595 1.00 1.00 O ATOM 890 CB HIS A 59 2.593 -12.467 -14.635 1.00 1.00 C ATOM 891 CG HIS A 59 1.839 -13.761 -14.483 1.00 1.00 C ATOM 892 ND1 HIS A 59 2.430 -14.992 -14.713 1.00 1.00 N ATOM 893 CD2 HIS A 59 0.540 -14.028 -14.130 1.00 1.00 C ATOM 894 CE1 HIS A 59 1.496 -15.937 -14.497 1.00 1.00 C ATOM 895 NE2 HIS A 59 0.326 -15.404 -14.138 1.00 1.00 N ATOM 0 H HIS A 59 4.370 -13.165 -13.045 1.00 1.00 H new ATOM 0 HA HIS A 59 3.113 -10.788 -13.396 1.00 1.00 H new ATOM 0 HB2 HIS A 59 2.050 -11.794 -15.299 1.00 1.00 H new ATOM 0 HB3 HIS A 59 3.564 -12.652 -15.094 1.00 1.00 H new ATOM 0 HD1 HIS A 59 3.397 -15.153 -14.995 1.00 1.00 H new ATOM 0 HD2 HIS A 59 -0.203 -13.284 -13.884 1.00 1.00 H new ATOM 0 HE1 HIS A 59 1.672 -16.997 -14.601 1.00 1.00 H new