USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 366 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 160:sc= -1.82 (180deg=-2.22) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -5.3! C(o=-5.3!,f=-13!) USER MOD Single : A 27 GLN : amide:sc= -1.56 K(o=-1.6,f=-2.1!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0169) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= -0.0114 F(o=-0.57,f=-0.011) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.38) USER MOD Single : A 54 MET CE :methyl -117:sc= -5.24! (180deg=-13.2!) USER MOD Single : A 55 GLN :FLIP amide:sc= -0.88 F(o=-1.9,f=-0.88) USER MOD Single : A 58 GLN : amide:sc= -0.0901 X(o=-0.09,f=-0.09) USER MOD ----------------------------------------------------------------- ATOM 185 N LEU A 15 3.017 -3.478 -4.496 1.00 0.00 N ATOM 186 CA LEU A 15 2.104 -2.705 -3.664 1.00 0.00 C ATOM 187 C LEU A 15 1.182 -1.844 -4.521 1.00 0.00 C ATOM 188 O LEU A 15 0.024 -1.619 -4.172 1.00 0.00 O ATOM 189 CB LEU A 15 2.890 -1.821 -2.694 1.00 0.00 C ATOM 190 CG LEU A 15 3.280 -0.438 -3.214 1.00 0.00 C ATOM 191 CD1 LEU A 15 2.196 0.580 -2.892 1.00 0.00 C ATOM 192 CD2 LEU A 15 4.614 -0.002 -2.621 1.00 0.00 C ATOM 0 HA LEU A 15 1.492 -3.404 -3.094 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.297 -1.693 -1.788 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.799 -2.349 -2.407 1.00 0.00 H new ATOM 0 HG LEU A 15 3.386 -0.496 -4.297 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.492 1.559 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.261 0.277 -3.363 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.058 0.635 -1.812 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.876 0.985 -3.002 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.534 0.038 -1.535 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.388 -0.717 -2.901 1.00 0.00 H new ATOM 204 N SER A 16 1.704 -1.366 -5.646 1.00 0.00 N ATOM 205 CA SER A 16 0.930 -0.528 -6.553 1.00 0.00 C ATOM 206 C SER A 16 -0.326 -1.255 -7.024 1.00 0.00 C ATOM 207 O SER A 16 -1.410 -0.671 -7.086 1.00 0.00 O ATOM 208 CB SER A 16 1.780 -0.123 -7.759 1.00 0.00 C ATOM 209 OG SER A 16 1.199 0.970 -8.449 1.00 0.00 O ATOM 0 H SER A 16 2.661 -1.545 -5.951 1.00 0.00 H new ATOM 0 HA SER A 16 0.630 0.369 -6.012 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.783 0.144 -7.427 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.883 -0.971 -8.436 1.00 0.00 H new ATOM 0 HG SER A 16 1.762 1.210 -9.214 1.00 0.00 H new ATOM 215 N LEU A 17 -0.173 -2.532 -7.358 1.00 0.00 N ATOM 216 CA LEU A 17 -1.295 -3.341 -7.823 1.00 0.00 C ATOM 217 C LEU A 17 -2.322 -3.538 -6.713 1.00 0.00 C ATOM 218 O LEU A 17 -3.512 -3.276 -6.899 1.00 0.00 O ATOM 219 CB LEU A 17 -0.797 -4.699 -8.321 1.00 0.00 C ATOM 220 CG LEU A 17 -0.245 -4.729 -9.746 1.00 0.00 C ATOM 221 CD1 LEU A 17 0.736 -5.879 -9.914 1.00 0.00 C ATOM 222 CD2 LEU A 17 -1.379 -4.843 -10.755 1.00 0.00 C ATOM 0 H LEU A 17 0.716 -3.029 -7.316 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.776 -2.813 -8.646 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.018 -5.049 -7.643 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.619 -5.411 -8.256 1.00 0.00 H new ATOM 0 HG LEU A 17 0.286 -3.795 -9.929 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.119 -5.885 -10.935 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.564 -5.755 -9.217 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.229 -6.822 -9.711 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.967 -4.863 -11.764 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.937 -5.761 -10.573 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.045 -3.987 -10.652 1.00 0.00 H new ATOM 234 N LEU A 18 -1.855 -4.001 -5.559 1.00 0.00 N ATOM 235 CA LEU A 18 -2.734 -4.230 -4.416 1.00 0.00 C ATOM 236 C LEU A 18 -3.763 -3.113 -4.286 1.00 0.00 C ATOM 237 O LEU A 18 -4.948 -3.366 -4.068 1.00 0.00 O ATOM 238 CB LEU A 18 -1.913 -4.336 -3.130 1.00 0.00 C ATOM 239 CG LEU A 18 -1.239 -5.685 -2.872 1.00 0.00 C ATOM 240 CD1 LEU A 18 -0.140 -5.544 -1.831 1.00 0.00 C ATOM 241 CD2 LEU A 18 -2.265 -6.718 -2.430 1.00 0.00 C ATOM 0 H LEU A 18 -0.875 -4.225 -5.389 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.264 -5.168 -4.580 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.142 -3.566 -3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.566 -4.112 -2.286 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.787 -6.026 -3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.327 -6.514 -1.661 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.610 -4.837 -2.187 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.568 -5.179 -0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.768 -7.671 -2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.747 -6.382 -1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.016 -6.842 -3.210 1.00 0.00 H new ATOM 253 N LYS A 19 -3.303 -1.873 -4.422 1.00 0.00 N ATOM 254 CA LYS A 19 -4.182 -0.715 -4.324 1.00 0.00 C ATOM 255 C LYS A 19 -5.532 -0.999 -4.977 1.00 0.00 C ATOM 256 O LYS A 19 -6.582 -0.704 -4.407 1.00 0.00 O ATOM 257 CB LYS A 19 -3.532 0.502 -4.982 1.00 0.00 C ATOM 258 CG LYS A 19 -2.436 1.135 -4.142 1.00 0.00 C ATOM 259 CD LYS A 19 -1.763 2.284 -4.875 1.00 0.00 C ATOM 260 CE LYS A 19 -1.050 3.220 -3.911 1.00 0.00 C ATOM 261 NZ LYS A 19 0.246 2.653 -3.444 1.00 0.00 N ATOM 0 H LYS A 19 -2.325 -1.645 -4.601 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.346 -0.504 -3.267 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.115 0.205 -5.944 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.300 1.249 -5.184 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.859 1.498 -3.205 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.692 0.381 -3.885 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.047 1.888 -5.595 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.509 2.842 -5.441 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.872 4.178 -4.400 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.692 3.415 -3.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.849 3.418 -3.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.070 1.961 -2.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.726 2.183 -4.238 1.00 0.00 H new ATOM 275 N ALA A 20 -5.494 -1.575 -6.174 1.00 0.00 N ATOM 276 CA ALA A 20 -6.715 -1.902 -6.902 1.00 0.00 C ATOM 277 C ALA A 20 -7.832 -2.309 -5.947 1.00 0.00 C ATOM 278 O ALA A 20 -8.914 -1.721 -5.956 1.00 0.00 O ATOM 279 CB ALA A 20 -6.447 -3.011 -7.908 1.00 0.00 C ATOM 0 H ALA A 20 -4.633 -1.825 -6.660 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.039 -1.010 -7.438 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.366 -3.246 -8.445 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.687 -2.683 -8.617 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.096 -3.900 -7.384 1.00 0.00 H new ATOM 285 N TYR A 21 -7.563 -3.318 -5.126 1.00 0.00 N ATOM 286 CA TYR A 21 -8.547 -3.805 -4.168 1.00 0.00 C ATOM 287 C TYR A 21 -8.835 -2.754 -3.100 1.00 0.00 C ATOM 288 O TYR A 21 -9.991 -2.491 -2.767 1.00 0.00 O ATOM 289 CB TYR A 21 -8.055 -5.095 -3.510 1.00 0.00 C ATOM 290 CG TYR A 21 -7.991 -6.272 -4.457 1.00 0.00 C ATOM 291 CD1 TYR A 21 -6.855 -6.516 -5.218 1.00 0.00 C ATOM 292 CD2 TYR A 21 -9.068 -7.139 -4.590 1.00 0.00 C ATOM 293 CE1 TYR A 21 -6.792 -7.589 -6.085 1.00 0.00 C ATOM 294 CE2 TYR A 21 -9.014 -8.217 -5.453 1.00 0.00 C ATOM 295 CZ TYR A 21 -7.874 -8.437 -6.198 1.00 0.00 C ATOM 296 OH TYR A 21 -7.817 -9.508 -7.061 1.00 0.00 O ATOM 0 H TYR A 21 -6.672 -3.814 -5.105 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.471 -4.010 -4.708 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.064 -4.923 -3.090 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.715 -5.344 -2.679 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.006 -5.855 -5.130 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -9.962 -6.968 -4.009 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.901 -7.763 -6.671 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.859 -8.883 -5.544 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.660 -10.006 -7.021 1.00 0.00 H new ATOM 306 N TYR A 22 -7.776 -2.156 -2.567 1.00 0.00 N ATOM 307 CA TYR A 22 -7.912 -1.134 -1.536 1.00 0.00 C ATOM 308 C TYR A 22 -8.968 -0.105 -1.925 1.00 0.00 C ATOM 309 O TYR A 22 -9.671 0.434 -1.069 1.00 0.00 O ATOM 310 CB TYR A 22 -6.571 -0.438 -1.298 1.00 0.00 C ATOM 311 CG TYR A 22 -6.632 0.653 -0.251 1.00 0.00 C ATOM 312 CD1 TYR A 22 -6.992 0.365 1.059 1.00 0.00 C ATOM 313 CD2 TYR A 22 -6.330 1.969 -0.575 1.00 0.00 C ATOM 314 CE1 TYR A 22 -7.052 1.357 2.018 1.00 0.00 C ATOM 315 CE2 TYR A 22 -6.385 2.968 0.379 1.00 0.00 C ATOM 316 CZ TYR A 22 -6.745 2.658 1.673 1.00 0.00 C ATOM 317 OH TYR A 22 -6.801 3.650 2.625 1.00 0.00 O ATOM 0 H TYR A 22 -6.813 -2.361 -2.832 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.229 -1.624 -0.615 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.834 -1.181 -0.994 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.222 -0.009 -2.237 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.229 -0.652 1.333 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.048 2.216 -1.588 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.337 1.116 3.031 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.147 3.987 0.112 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.555 4.507 2.219 1.00 0.00 H new ATOM 327 N ALA A 23 -9.078 0.161 -3.223 1.00 0.00 N ATOM 328 CA ALA A 23 -10.050 1.122 -3.726 1.00 0.00 C ATOM 329 C ALA A 23 -11.452 0.798 -3.224 1.00 0.00 C ATOM 330 O ALA A 23 -12.112 1.637 -2.609 1.00 0.00 O ATOM 331 CB ALA A 23 -10.025 1.150 -5.248 1.00 0.00 C ATOM 0 H ALA A 23 -8.505 -0.276 -3.945 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.777 2.108 -3.351 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.756 1.872 -5.611 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.031 1.437 -5.590 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.270 0.161 -5.634 1.00 0.00 H new ATOM 337 N LEU A 24 -11.906 -0.421 -3.492 1.00 0.00 N ATOM 338 CA LEU A 24 -13.231 -0.856 -3.068 1.00 0.00 C ATOM 339 C LEU A 24 -13.213 -1.316 -1.614 1.00 0.00 C ATOM 340 O LEU A 24 -14.056 -0.911 -0.814 1.00 0.00 O ATOM 341 CB LEU A 24 -13.730 -1.989 -3.966 1.00 0.00 C ATOM 342 CG LEU A 24 -12.658 -2.922 -4.530 1.00 0.00 C ATOM 343 CD1 LEU A 24 -13.238 -4.302 -4.797 1.00 0.00 C ATOM 344 CD2 LEU A 24 -12.056 -2.337 -5.799 1.00 0.00 C ATOM 0 H LEU A 24 -11.375 -1.127 -4.002 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.909 -0.007 -3.154 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -14.442 -2.588 -3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -14.276 -1.550 -4.801 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.864 -3.023 -3.790 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.460 -4.952 -5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -13.619 -4.723 -3.866 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.051 -4.222 -5.518 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.295 -3.014 -6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.839 -2.205 -6.546 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.602 -1.372 -5.575 1.00 0.00 H new ATOM 356 N ASN A 25 -12.246 -2.164 -1.277 1.00 0.00 N ATOM 357 CA ASN A 25 -12.118 -2.678 0.081 1.00 0.00 C ATOM 358 C ASN A 25 -10.945 -2.021 0.803 1.00 0.00 C ATOM 359 O ASN A 25 -9.810 -2.490 0.718 1.00 0.00 O ATOM 360 CB ASN A 25 -11.933 -4.196 0.059 1.00 0.00 C ATOM 361 CG ASN A 25 -12.233 -4.835 1.402 1.00 0.00 C ATOM 362 OD1 ASN A 25 -11.894 -4.288 2.452 1.00 0.00 O ATOM 363 ND2 ASN A 25 -12.873 -5.998 1.372 1.00 0.00 N ATOM 0 H ASN A 25 -11.540 -2.509 -1.927 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.034 -2.439 0.621 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.586 -4.628 -0.700 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.909 -4.430 -0.231 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.104 -6.476 2.243 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.134 -6.414 0.478 1.00 0.00 H new ATOM 370 N ALA A 26 -11.226 -0.933 1.513 1.00 0.00 N ATOM 371 CA ALA A 26 -10.195 -0.213 2.250 1.00 0.00 C ATOM 372 C ALA A 26 -9.536 -1.113 3.289 1.00 0.00 C ATOM 373 O ALA A 26 -8.309 -1.169 3.385 1.00 0.00 O ATOM 374 CB ALA A 26 -10.787 1.020 2.916 1.00 0.00 C ATOM 0 H ALA A 26 -12.160 -0.531 1.593 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.429 0.103 1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.006 1.548 3.463 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.206 1.679 2.155 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.573 0.718 3.608 1.00 0.00 H new ATOM 380 N GLN A 27 -10.355 -1.815 4.065 1.00 0.00 N ATOM 381 CA GLN A 27 -9.851 -2.711 5.098 1.00 0.00 C ATOM 382 C GLN A 27 -10.505 -4.084 4.996 1.00 0.00 C ATOM 383 O GLN A 27 -11.425 -4.416 5.743 1.00 0.00 O ATOM 384 CB GLN A 27 -10.098 -2.115 6.484 1.00 0.00 C ATOM 385 CG GLN A 27 -11.532 -1.661 6.703 1.00 0.00 C ATOM 386 CD GLN A 27 -11.779 -0.250 6.207 1.00 0.00 C ATOM 387 OE1 GLN A 27 -12.728 0.002 5.464 1.00 0.00 O ATOM 388 NE2 GLN A 27 -10.925 0.681 6.617 1.00 0.00 N ATOM 0 H GLN A 27 -11.372 -1.780 3.997 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.778 -2.830 4.948 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.841 -2.856 7.240 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.430 -1.266 6.630 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.208 -2.346 6.191 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.768 -1.715 7.766 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.152 0.428 7.233 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.042 1.649 6.316 1.00 0.00 H new ATOM 397 N PRO A 28 -10.022 -4.902 4.048 1.00 0.00 N ATOM 398 CA PRO A 28 -10.546 -6.253 3.827 1.00 0.00 C ATOM 399 C PRO A 28 -10.196 -7.204 4.966 1.00 0.00 C ATOM 400 O PRO A 28 -9.158 -7.060 5.610 1.00 0.00 O ATOM 401 CB PRO A 28 -9.859 -6.691 2.532 1.00 0.00 C ATOM 402 CG PRO A 28 -8.603 -5.891 2.480 1.00 0.00 C ATOM 403 CD PRO A 28 -8.927 -4.572 3.122 1.00 0.00 C ATOM 0 HA PRO A 28 -11.635 -6.265 3.773 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.647 -7.760 2.538 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.489 -6.496 1.664 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.796 -6.396 3.011 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.270 -5.753 1.451 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.066 -4.159 3.649 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.235 -3.831 2.384 1.00 0.00 H new ATOM 411 N SER A 29 -11.069 -8.178 5.206 1.00 0.00 N ATOM 412 CA SER A 29 -10.854 -9.152 6.270 1.00 0.00 C ATOM 413 C SER A 29 -9.963 -10.294 5.788 1.00 0.00 C ATOM 414 O SER A 29 -9.773 -10.483 4.588 1.00 0.00 O ATOM 415 CB SER A 29 -12.192 -9.706 6.761 1.00 0.00 C ATOM 416 OG SER A 29 -13.123 -8.663 6.993 1.00 0.00 O ATOM 0 H SER A 29 -11.931 -8.313 4.678 1.00 0.00 H new ATOM 0 HA SER A 29 -10.353 -8.647 7.096 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.595 -10.399 6.023 1.00 0.00 H new ATOM 0 HB3 SER A 29 -12.039 -10.272 7.680 1.00 0.00 H new ATOM 0 HG SER A 29 -13.970 -9.044 7.304 1.00 0.00 H new ATOM 422 N ALA A 30 -9.420 -11.050 6.736 1.00 0.00 N ATOM 423 CA ALA A 30 -8.551 -12.175 6.410 1.00 0.00 C ATOM 424 C ALA A 30 -9.131 -13.005 5.269 1.00 0.00 C ATOM 425 O ALA A 30 -8.529 -13.115 4.202 1.00 0.00 O ATOM 426 CB ALA A 30 -8.329 -13.045 7.638 1.00 0.00 C ATOM 0 H ALA A 30 -9.566 -10.905 7.735 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.591 -11.776 6.083 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.679 -13.881 7.379 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.862 -12.452 8.425 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.287 -13.427 7.991 1.00 0.00 H new ATOM 432 N GLU A 31 -10.303 -13.587 5.504 1.00 0.00 N ATOM 433 CA GLU A 31 -10.963 -14.408 4.496 1.00 0.00 C ATOM 434 C GLU A 31 -10.704 -13.862 3.095 1.00 0.00 C ATOM 435 O GLU A 31 -10.491 -14.621 2.151 1.00 0.00 O ATOM 436 CB GLU A 31 -12.469 -14.470 4.761 1.00 0.00 C ATOM 437 CG GLU A 31 -12.839 -15.320 5.966 1.00 0.00 C ATOM 438 CD GLU A 31 -12.035 -16.604 6.043 1.00 0.00 C ATOM 439 OE1 GLU A 31 -11.766 -17.201 4.981 1.00 0.00 O ATOM 440 OE2 GLU A 31 -11.677 -17.010 7.169 1.00 0.00 O ATOM 0 H GLU A 31 -10.814 -13.505 6.383 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.550 -15.415 4.557 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -12.845 -13.458 4.911 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.969 -14.868 3.878 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.681 -14.742 6.876 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.901 -15.563 5.923 1.00 0.00 H new ATOM 447 N GLU A 32 -10.728 -12.538 2.969 1.00 0.00 N ATOM 448 CA GLU A 32 -10.497 -11.890 1.683 1.00 0.00 C ATOM 449 C GLU A 32 -9.004 -11.743 1.408 1.00 0.00 C ATOM 450 O GLU A 32 -8.503 -12.201 0.380 1.00 0.00 O ATOM 451 CB GLU A 32 -11.170 -10.515 1.652 1.00 0.00 C ATOM 452 CG GLU A 32 -12.676 -10.581 1.456 1.00 0.00 C ATOM 453 CD GLU A 32 -13.064 -11.129 0.097 1.00 0.00 C ATOM 454 OE1 GLU A 32 -13.078 -12.368 -0.060 1.00 0.00 O ATOM 455 OE2 GLU A 32 -13.355 -10.321 -0.809 1.00 0.00 O ATOM 0 H GLU A 32 -10.905 -11.895 3.741 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.932 -12.518 0.905 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.956 -9.993 2.585 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.733 -9.923 0.848 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.113 -11.207 2.234 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.098 -9.583 1.575 1.00 0.00 H new ATOM 462 N LEU A 33 -8.298 -11.100 2.331 1.00 0.00 N ATOM 463 CA LEU A 33 -6.861 -10.891 2.188 1.00 0.00 C ATOM 464 C LEU A 33 -6.200 -12.095 1.526 1.00 0.00 C ATOM 465 O LEU A 33 -5.478 -11.954 0.538 1.00 0.00 O ATOM 466 CB LEU A 33 -6.226 -10.633 3.556 1.00 0.00 C ATOM 467 CG LEU A 33 -6.427 -9.232 4.136 1.00 0.00 C ATOM 468 CD1 LEU A 33 -6.429 -9.281 5.657 1.00 0.00 C ATOM 469 CD2 LEU A 33 -5.348 -8.286 3.632 1.00 0.00 C ATOM 0 H LEU A 33 -8.697 -10.714 3.187 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.706 -10.020 1.552 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.628 -11.358 4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.155 -10.822 3.479 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.394 -8.856 3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.573 -8.276 6.053 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.239 -9.925 5.999 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.477 -9.677 6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.507 -7.294 4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.369 -8.657 3.935 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.394 -8.228 2.544 1.00 0.00 H new ATOM 481 N SER A 34 -6.452 -13.280 2.075 1.00 0.00 N ATOM 482 CA SER A 34 -5.878 -14.508 1.539 1.00 0.00 C ATOM 483 C SER A 34 -6.120 -14.609 0.035 1.00 0.00 C ATOM 484 O SER A 34 -5.206 -14.910 -0.733 1.00 0.00 O ATOM 485 CB SER A 34 -6.477 -15.726 2.245 1.00 0.00 C ATOM 486 OG SER A 34 -6.173 -16.920 1.547 1.00 0.00 O ATOM 0 H SER A 34 -7.050 -13.415 2.890 1.00 0.00 H new ATOM 0 HA SER A 34 -4.803 -14.485 1.717 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.090 -15.787 3.262 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.558 -15.611 2.321 1.00 0.00 H new ATOM 0 HG SER A 34 -6.566 -17.684 2.019 1.00 0.00 H new ATOM 492 N LYS A 35 -7.356 -14.354 -0.377 1.00 0.00 N ATOM 493 CA LYS A 35 -7.722 -14.414 -1.788 1.00 0.00 C ATOM 494 C LYS A 35 -6.914 -13.406 -2.601 1.00 0.00 C ATOM 495 O LYS A 35 -6.222 -13.772 -3.551 1.00 0.00 O ATOM 496 CB LYS A 35 -9.217 -14.145 -1.961 1.00 0.00 C ATOM 497 CG LYS A 35 -10.073 -15.398 -1.888 1.00 0.00 C ATOM 498 CD LYS A 35 -11.332 -15.265 -2.729 1.00 0.00 C ATOM 499 CE LYS A 35 -12.330 -16.368 -2.417 1.00 0.00 C ATOM 500 NZ LYS A 35 -13.039 -16.127 -1.128 1.00 0.00 N ATOM 0 H LYS A 35 -8.123 -14.103 0.247 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.496 -15.415 -2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.544 -13.447 -1.190 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.381 -13.658 -2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.494 -16.255 -2.232 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.346 -15.593 -0.851 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.792 -14.294 -2.546 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.070 -15.299 -3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.059 -16.438 -3.225 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.811 -17.325 -2.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.803 -16.824 -1.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.367 -16.220 -0.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.442 -15.168 -1.128 1.00 0.00 H new ATOM 514 N ILE A 36 -7.009 -12.136 -2.222 1.00 0.00 N ATOM 515 CA ILE A 36 -6.288 -11.076 -2.915 1.00 0.00 C ATOM 516 C ILE A 36 -4.808 -11.418 -3.050 1.00 0.00 C ATOM 517 O ILE A 36 -4.177 -11.103 -4.060 1.00 0.00 O ATOM 518 CB ILE A 36 -6.427 -9.728 -2.183 1.00 0.00 C ATOM 519 CG1 ILE A 36 -7.856 -9.197 -2.317 1.00 0.00 C ATOM 520 CG2 ILE A 36 -5.428 -8.722 -2.734 1.00 0.00 C ATOM 521 CD1 ILE A 36 -8.809 -9.762 -1.287 1.00 0.00 C ATOM 0 H ILE A 36 -7.578 -11.816 -1.439 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.731 -10.988 -3.907 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.213 -9.880 -1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.841 -8.111 -2.229 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.230 -9.431 -3.314 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.538 -7.774 -2.207 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.415 -9.100 -2.593 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.614 -8.570 -3.797 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.803 -9.342 -1.442 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.853 -10.846 -1.389 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.458 -9.505 -0.287 1.00 0.00 H new ATOM 533 N ALA A 37 -4.259 -12.064 -2.028 1.00 0.00 N ATOM 534 CA ALA A 37 -2.854 -12.453 -2.034 1.00 0.00 C ATOM 535 C ALA A 37 -2.564 -13.445 -3.154 1.00 0.00 C ATOM 536 O ALA A 37 -1.694 -13.209 -3.995 1.00 0.00 O ATOM 537 CB ALA A 37 -2.464 -13.045 -0.686 1.00 0.00 C ATOM 0 H ALA A 37 -4.766 -12.330 -1.184 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.256 -11.559 -2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.412 -13.331 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.625 -12.304 0.097 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.076 -13.924 -0.484 1.00 0.00 H new ATOM 543 N ASP A 38 -3.293 -14.554 -3.161 1.00 0.00 N ATOM 544 CA ASP A 38 -3.114 -15.582 -4.178 1.00 0.00 C ATOM 545 C ASP A 38 -3.017 -14.959 -5.568 1.00 0.00 C ATOM 546 O ASP A 38 -2.402 -15.526 -6.471 1.00 0.00 O ATOM 547 CB ASP A 38 -4.270 -16.582 -4.134 1.00 0.00 C ATOM 548 CG ASP A 38 -4.149 -17.657 -5.197 1.00 0.00 C ATOM 549 OD1 ASP A 38 -3.503 -18.690 -4.923 1.00 0.00 O ATOM 550 OD2 ASP A 38 -4.698 -17.465 -6.302 1.00 0.00 O ATOM 0 H ASP A 38 -4.015 -14.765 -2.472 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.182 -16.107 -3.968 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.304 -17.050 -3.150 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.212 -16.050 -4.266 1.00 0.00 H new ATOM 555 N SER A 39 -3.630 -13.791 -5.732 1.00 0.00 N ATOM 556 CA SER A 39 -3.617 -13.094 -7.012 1.00 0.00 C ATOM 557 C SER A 39 -2.273 -12.410 -7.245 1.00 0.00 C ATOM 558 O SER A 39 -1.682 -12.525 -8.318 1.00 0.00 O ATOM 559 CB SER A 39 -4.745 -12.061 -7.067 1.00 0.00 C ATOM 560 OG SER A 39 -4.746 -11.373 -8.305 1.00 0.00 O ATOM 0 H SER A 39 -4.142 -13.308 -4.994 1.00 0.00 H new ATOM 0 HA SER A 39 -3.771 -13.831 -7.800 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.704 -12.558 -6.923 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.629 -11.348 -6.251 1.00 0.00 H new ATOM 0 HG SER A 39 -5.477 -10.720 -8.316 1.00 0.00 H new ATOM 566 N VAL A 40 -1.796 -11.696 -6.229 1.00 0.00 N ATOM 567 CA VAL A 40 -0.522 -10.994 -6.321 1.00 0.00 C ATOM 568 C VAL A 40 0.639 -11.909 -5.950 1.00 0.00 C ATOM 569 O VAL A 40 1.722 -11.444 -5.599 1.00 0.00 O ATOM 570 CB VAL A 40 -0.498 -9.755 -5.404 1.00 0.00 C ATOM 571 CG1 VAL A 40 -1.498 -8.714 -5.886 1.00 0.00 C ATOM 572 CG2 VAL A 40 -0.783 -10.153 -3.964 1.00 0.00 C ATOM 0 H VAL A 40 -2.273 -11.589 -5.334 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.411 -10.674 -7.357 1.00 0.00 H new ATOM 0 HB VAL A 40 0.498 -9.313 -5.445 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.467 -7.847 -5.226 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.244 -8.408 -6.901 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.501 -9.141 -5.877 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.762 -9.266 -3.330 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.766 -10.619 -3.903 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.025 -10.859 -3.625 1.00 0.00 H new ATOM 582 N ASN A 41 0.403 -13.214 -6.030 1.00 0.00 N ATOM 583 CA ASN A 41 1.430 -14.198 -5.703 1.00 0.00 C ATOM 584 C ASN A 41 2.125 -13.842 -4.392 1.00 0.00 C ATOM 585 O ASN A 41 3.350 -13.919 -4.285 1.00 0.00 O ATOM 586 CB ASN A 41 2.460 -14.286 -6.832 1.00 0.00 C ATOM 587 CG ASN A 41 1.812 -14.421 -8.196 1.00 0.00 C ATOM 588 OD1 ASN A 41 1.377 -13.299 -8.758 1.00 0.00 O flip ATOM 589 ND2 ASN A 41 1.705 -15.522 -8.738 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.489 -13.615 -6.318 1.00 0.00 H new ATOM 0 HA ASN A 41 0.946 -15.167 -5.586 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.088 -13.395 -6.818 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.114 -15.140 -6.657 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.054 -16.358 -8.269 1.00 0.00 H new ATOM 0 HD22 ASN A 41 1.268 -15.598 -9.656 1.00 0.00 H new ATOM 596 N LEU A 42 1.336 -13.454 -3.397 1.00 0.00 N ATOM 597 CA LEU A 42 1.874 -13.087 -2.092 1.00 0.00 C ATOM 598 C LEU A 42 1.071 -13.736 -0.969 1.00 0.00 C ATOM 599 O LEU A 42 -0.092 -14.105 -1.138 1.00 0.00 O ATOM 600 CB LEU A 42 1.869 -11.567 -1.924 1.00 0.00 C ATOM 601 CG LEU A 42 3.002 -10.812 -2.619 1.00 0.00 C ATOM 602 CD1 LEU A 42 2.784 -9.309 -2.516 1.00 0.00 C ATOM 603 CD2 LEU A 42 4.347 -11.198 -2.020 1.00 0.00 C ATOM 0 H LEU A 42 0.321 -13.385 -3.469 1.00 0.00 H new ATOM 0 HA LEU A 42 2.901 -13.449 -2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.920 -11.183 -2.298 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.907 -11.339 -0.859 1.00 0.00 H new ATOM 0 HG LEU A 42 3.003 -11.088 -3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.600 -8.788 -3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.839 -9.045 -2.991 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.756 -9.016 -1.466 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.142 -10.651 -2.527 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.357 -10.951 -0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.507 -12.269 -2.145 1.00 0.00 H new ATOM 615 N PRO A 43 1.702 -13.878 0.205 1.00 0.00 N ATOM 616 CA PRO A 43 1.064 -14.480 1.379 1.00 0.00 C ATOM 617 C PRO A 43 -0.030 -13.593 1.964 1.00 0.00 C ATOM 618 O PRO A 43 -0.246 -12.471 1.503 1.00 0.00 O ATOM 619 CB PRO A 43 2.219 -14.630 2.373 1.00 0.00 C ATOM 620 CG PRO A 43 3.201 -13.584 1.973 1.00 0.00 C ATOM 621 CD PRO A 43 3.087 -13.461 0.478 1.00 0.00 C ATOM 0 HA PRO A 43 0.568 -15.420 1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.880 -14.483 3.399 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.659 -15.626 2.322 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.981 -12.635 2.461 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.213 -13.866 2.266 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.272 -12.440 0.144 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.807 -14.100 -0.034 1.00 0.00 H new ATOM 629 N LEU A 44 -0.718 -14.101 2.981 1.00 0.00 N ATOM 630 CA LEU A 44 -1.790 -13.354 3.627 1.00 0.00 C ATOM 631 C LEU A 44 -1.225 -12.302 4.577 1.00 0.00 C ATOM 632 O LEU A 44 -1.850 -11.269 4.820 1.00 0.00 O ATOM 633 CB LEU A 44 -2.712 -14.306 4.394 1.00 0.00 C ATOM 634 CG LEU A 44 -3.562 -13.674 5.497 1.00 0.00 C ATOM 635 CD1 LEU A 44 -4.593 -12.729 4.900 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.242 -14.751 6.328 1.00 0.00 C ATOM 0 H LEU A 44 -0.552 -15.027 3.375 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.364 -12.847 2.852 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.380 -14.787 3.679 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.101 -15.092 4.839 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.906 -13.098 6.150 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -5.189 -12.288 5.699 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -4.085 -11.938 4.348 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -5.245 -13.282 4.224 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.843 -14.284 7.108 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.885 -15.353 5.687 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.486 -15.389 6.786 1.00 0.00 H new ATOM 648 N ASP A 45 -0.038 -12.570 5.109 1.00 0.00 N ATOM 649 CA ASP A 45 0.614 -11.646 6.029 1.00 0.00 C ATOM 650 C ASP A 45 1.106 -10.404 5.293 1.00 0.00 C ATOM 651 O ASP A 45 0.749 -9.278 5.644 1.00 0.00 O ATOM 652 CB ASP A 45 1.785 -12.334 6.733 1.00 0.00 C ATOM 653 CG ASP A 45 2.699 -13.057 5.764 1.00 0.00 C ATOM 654 OD1 ASP A 45 3.617 -12.411 5.220 1.00 0.00 O ATOM 655 OD2 ASP A 45 2.496 -14.271 5.549 1.00 0.00 O ATOM 0 H ASP A 45 0.493 -13.420 4.919 1.00 0.00 H new ATOM 0 HA ASP A 45 -0.118 -11.338 6.776 1.00 0.00 H new ATOM 0 HB2 ASP A 45 2.360 -11.591 7.285 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.399 -13.045 7.463 1.00 0.00 H new ATOM 660 N VAL A 46 1.930 -10.614 4.272 1.00 0.00 N ATOM 661 CA VAL A 46 2.472 -9.512 3.486 1.00 0.00 C ATOM 662 C VAL A 46 1.375 -8.529 3.089 1.00 0.00 C ATOM 663 O VAL A 46 1.550 -7.314 3.189 1.00 0.00 O ATOM 664 CB VAL A 46 3.174 -10.021 2.214 1.00 0.00 C ATOM 665 CG1 VAL A 46 3.414 -8.877 1.241 1.00 0.00 C ATOM 666 CG2 VAL A 46 4.480 -10.714 2.569 1.00 0.00 C ATOM 0 H VAL A 46 2.237 -11.538 3.969 1.00 0.00 H new ATOM 0 HA VAL A 46 3.202 -9.004 4.116 1.00 0.00 H new ATOM 0 HB VAL A 46 2.524 -10.748 1.727 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.911 -9.257 0.348 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.460 -8.430 0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 46 4.044 -8.123 1.714 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.963 -11.068 1.658 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.138 -10.011 3.079 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.276 -11.561 3.224 1.00 0.00 H new ATOM 676 N VAL A 47 0.245 -9.064 2.639 1.00 0.00 N ATOM 677 CA VAL A 47 -0.882 -8.234 2.227 1.00 0.00 C ATOM 678 C VAL A 47 -1.493 -7.508 3.421 1.00 0.00 C ATOM 679 O VAL A 47 -1.845 -6.331 3.332 1.00 0.00 O ATOM 680 CB VAL A 47 -1.973 -9.071 1.536 1.00 0.00 C ATOM 681 CG1 VAL A 47 -3.171 -8.202 1.181 1.00 0.00 C ATOM 682 CG2 VAL A 47 -1.415 -9.755 0.297 1.00 0.00 C ATOM 0 H VAL A 47 0.085 -10.067 2.550 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.494 -7.502 1.518 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.308 -9.842 2.230 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.931 -8.812 0.693 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.585 -7.764 2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.856 -7.407 0.506 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -2.200 -10.342 -0.179 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -1.051 -9.002 -0.402 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.593 -10.412 0.583 1.00 0.00 H new ATOM 692 N LYS A 48 -1.618 -8.217 4.538 1.00 0.00 N ATOM 693 CA LYS A 48 -2.185 -7.641 5.751 1.00 0.00 C ATOM 694 C LYS A 48 -1.419 -6.392 6.171 1.00 0.00 C ATOM 695 O LYS A 48 -2.009 -5.336 6.405 1.00 0.00 O ATOM 696 CB LYS A 48 -2.167 -8.668 6.884 1.00 0.00 C ATOM 697 CG LYS A 48 -3.351 -9.619 6.863 1.00 0.00 C ATOM 698 CD LYS A 48 -3.070 -10.879 7.666 1.00 0.00 C ATOM 699 CE LYS A 48 -3.186 -10.626 9.160 1.00 0.00 C ATOM 700 NZ LYS A 48 -2.634 -11.754 9.958 1.00 0.00 N ATOM 0 H LYS A 48 -1.334 -9.192 4.628 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.217 -7.359 5.541 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.246 -9.247 6.823 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.151 -8.143 7.839 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.229 -9.117 7.268 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.585 -9.888 5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.770 -11.662 7.373 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.069 -11.243 7.434 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.657 -9.708 9.415 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.233 -10.474 9.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.732 -11.543 10.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.155 -12.626 9.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.628 -11.883 9.727 1.00 0.00 H new ATOM 714 N LYS A 49 -0.098 -6.517 6.264 1.00 0.00 N ATOM 715 CA LYS A 49 0.750 -5.396 6.652 1.00 0.00 C ATOM 716 C LYS A 49 0.448 -4.164 5.806 1.00 0.00 C ATOM 717 O LYS A 49 -0.031 -3.152 6.319 1.00 0.00 O ATOM 718 CB LYS A 49 2.227 -5.775 6.508 1.00 0.00 C ATOM 719 CG LYS A 49 2.822 -6.389 7.763 1.00 0.00 C ATOM 720 CD LYS A 49 2.245 -7.769 8.037 1.00 0.00 C ATOM 721 CE LYS A 49 3.124 -8.561 8.993 1.00 0.00 C ATOM 722 NZ LYS A 49 2.774 -8.296 10.416 1.00 0.00 N ATOM 0 H LYS A 49 0.407 -7.383 6.076 1.00 0.00 H new ATOM 0 HA LYS A 49 0.539 -5.159 7.695 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.334 -6.479 5.683 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.798 -4.885 6.243 1.00 0.00 H new ATOM 0 HG2 LYS A 49 3.904 -6.461 7.656 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.629 -5.737 8.615 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.245 -7.669 8.459 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.142 -8.314 7.099 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.019 -9.626 8.785 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.170 -8.304 8.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.395 -8.854 11.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.898 -7.284 10.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.784 -8.565 10.586 1.00 0.00 H new ATOM 736 N TRP A 50 0.726 -4.258 4.512 1.00 0.00 N ATOM 737 CA TRP A 50 0.481 -3.150 3.594 1.00 0.00 C ATOM 738 C TRP A 50 -0.796 -2.406 3.969 1.00 0.00 C ATOM 739 O TRP A 50 -0.771 -1.204 4.238 1.00 0.00 O ATOM 740 CB TRP A 50 0.386 -3.661 2.156 1.00 0.00 C ATOM 741 CG TRP A 50 0.139 -2.574 1.155 1.00 0.00 C ATOM 742 CD1 TRP A 50 1.081 -1.897 0.432 1.00 0.00 C ATOM 743 CD2 TRP A 50 -1.130 -2.039 0.765 1.00 0.00 C ATOM 744 NE1 TRP A 50 0.473 -0.972 -0.382 1.00 0.00 N ATOM 745 CE2 TRP A 50 -0.882 -1.040 -0.198 1.00 0.00 C ATOM 746 CE3 TRP A 50 -2.450 -2.308 1.134 1.00 0.00 C ATOM 747 CZ2 TRP A 50 -1.909 -0.311 -0.793 1.00 0.00 C ATOM 748 CZ3 TRP A 50 -3.468 -1.582 0.542 1.00 0.00 C ATOM 749 CH2 TRP A 50 -3.193 -0.594 -0.413 1.00 0.00 C ATOM 0 H TRP A 50 1.121 -5.090 4.073 1.00 0.00 H new ATOM 0 HA TRP A 50 1.319 -2.457 3.669 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.311 -4.178 1.900 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.418 -4.395 2.091 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.146 -2.064 0.492 1.00 0.00 H new ATOM 0 HE1 TRP A 50 0.953 -0.337 -1.020 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.672 -3.069 1.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -1.699 0.451 -1.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.492 -1.780 0.821 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.010 -0.045 -0.858 1.00 0.00 H new ATOM 760 N PHE A 51 -1.912 -3.127 3.986 1.00 0.00 N ATOM 761 CA PHE A 51 -3.201 -2.535 4.326 1.00 0.00 C ATOM 762 C PHE A 51 -3.094 -1.694 5.595 1.00 0.00 C ATOM 763 O PHE A 51 -3.501 -0.533 5.618 1.00 0.00 O ATOM 764 CB PHE A 51 -4.256 -3.628 4.512 1.00 0.00 C ATOM 765 CG PHE A 51 -4.914 -4.051 3.230 1.00 0.00 C ATOM 766 CD1 PHE A 51 -5.747 -3.181 2.544 1.00 0.00 C ATOM 767 CD2 PHE A 51 -4.700 -5.317 2.710 1.00 0.00 C ATOM 768 CE1 PHE A 51 -6.353 -3.566 1.364 1.00 0.00 C ATOM 769 CE2 PHE A 51 -5.304 -5.708 1.530 1.00 0.00 C ATOM 770 CZ PHE A 51 -6.133 -4.832 0.857 1.00 0.00 C ATOM 0 H PHE A 51 -1.950 -4.123 3.768 1.00 0.00 H new ATOM 0 HA PHE A 51 -3.503 -1.886 3.504 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -3.789 -4.497 4.975 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -5.020 -3.271 5.202 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -5.924 -2.191 2.937 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -4.054 -6.006 3.233 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -6.998 -2.878 0.838 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -5.128 -6.697 1.135 1.00 0.00 H new ATOM 0 HZ PHE A 51 -6.608 -5.136 -0.064 1.00 0.00 H new ATOM 780 N GLU A 52 -2.545 -2.291 6.648 1.00 0.00 N ATOM 781 CA GLU A 52 -2.387 -1.598 7.922 1.00 0.00 C ATOM 782 C GLU A 52 -1.543 -0.337 7.752 1.00 0.00 C ATOM 783 O GLU A 52 -1.746 0.658 8.449 1.00 0.00 O ATOM 784 CB GLU A 52 -1.739 -2.523 8.954 1.00 0.00 C ATOM 785 CG GLU A 52 -2.739 -3.376 9.717 1.00 0.00 C ATOM 786 CD GLU A 52 -2.072 -4.451 10.552 1.00 0.00 C ATOM 787 OE1 GLU A 52 -1.664 -5.482 9.979 1.00 0.00 O ATOM 788 OE2 GLU A 52 -1.956 -4.259 11.782 1.00 0.00 O ATOM 0 H GLU A 52 -2.202 -3.252 6.645 1.00 0.00 H new ATOM 0 HA GLU A 52 -3.377 -1.309 8.276 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -1.028 -3.176 8.449 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -1.171 -1.921 9.663 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.336 -2.736 10.366 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -3.425 -3.843 9.011 1.00 0.00 H new ATOM 795 N LYS A 53 -0.595 -0.386 6.823 1.00 0.00 N ATOM 796 CA LYS A 53 0.280 0.750 6.561 1.00 0.00 C ATOM 797 C LYS A 53 -0.471 1.857 5.828 1.00 0.00 C ATOM 798 O LYS A 53 -0.386 3.027 6.199 1.00 0.00 O ATOM 799 CB LYS A 53 1.491 0.306 5.736 1.00 0.00 C ATOM 800 CG LYS A 53 2.673 -0.140 6.583 1.00 0.00 C ATOM 801 CD LYS A 53 2.417 -1.490 7.227 1.00 0.00 C ATOM 802 CE LYS A 53 3.468 -1.814 8.280 1.00 0.00 C ATOM 803 NZ LYS A 53 3.091 -3.002 9.092 1.00 0.00 N ATOM 0 H LYS A 53 -0.413 -1.202 6.238 1.00 0.00 H new ATOM 0 HA LYS A 53 0.624 1.142 7.518 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.194 -0.513 5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.805 1.129 5.094 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.567 -0.196 5.962 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.868 0.602 7.357 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.428 -1.494 7.685 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.417 -2.266 6.461 1.00 0.00 H new ATOM 0 HE2 LYS A 53 4.426 -1.996 7.793 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.602 -0.954 8.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 3.295 -2.816 10.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 2.076 -3.194 8.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 3.639 -3.827 8.775 1.00 0.00 H new ATOM 817 N MET A 54 -1.203 1.478 4.785 1.00 0.00 N ATOM 818 CA MET A 54 -1.971 2.439 4.002 1.00 0.00 C ATOM 819 C MET A 54 -3.072 3.072 4.847 1.00 0.00 C ATOM 820 O MET A 54 -3.183 4.296 4.919 1.00 0.00 O ATOM 821 CB MET A 54 -2.579 1.759 2.776 1.00 0.00 C ATOM 822 CG MET A 54 -3.420 2.691 1.918 1.00 0.00 C ATOM 823 SD MET A 54 -2.428 3.641 0.748 1.00 0.00 S ATOM 824 CE MET A 54 -2.686 2.700 -0.756 1.00 0.00 C ATOM 0 H MET A 54 -1.280 0.513 4.463 1.00 0.00 H new ATOM 0 HA MET A 54 -1.293 3.226 3.672 1.00 0.00 H new ATOM 0 HB2 MET A 54 -1.777 1.342 2.167 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.197 0.923 3.104 1.00 0.00 H new ATOM 0 HG2 MET A 54 -4.160 2.107 1.371 1.00 0.00 H new ATOM 0 HG3 MET A 54 -3.969 3.376 2.563 1.00 0.00 H new ATOM 0 HE1 MET A 54 -1.735 2.289 -1.096 1.00 0.00 H new ATOM 0 HE2 MET A 54 -3.384 1.886 -0.561 1.00 0.00 H new ATOM 0 HE3 MET A 54 -3.096 3.352 -1.527 1.00 0.00 H new ATOM 834 N GLN A 55 -3.883 2.232 5.481 1.00 0.00 N ATOM 835 CA GLN A 55 -4.976 2.712 6.318 1.00 0.00 C ATOM 836 C GLN A 55 -4.467 3.698 7.365 1.00 0.00 C ATOM 837 O GLN A 55 -5.198 4.585 7.804 1.00 0.00 O ATOM 838 CB GLN A 55 -5.674 1.537 7.005 1.00 0.00 C ATOM 839 CG GLN A 55 -6.605 0.761 6.087 1.00 0.00 C ATOM 840 CD GLN A 55 -6.836 -0.661 6.556 1.00 0.00 C ATOM 841 OE1 GLN A 55 -6.667 -1.617 5.652 1.00 0.00 O flip ATOM 842 NE2 GLN A 55 -7.164 -0.898 7.719 1.00 0.00 N flip ATOM 0 H GLN A 55 -3.804 1.216 5.431 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.692 3.227 5.677 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.919 0.858 7.401 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.244 1.911 7.855 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -7.562 1.279 6.025 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.186 0.744 5.081 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -7.283 -0.132 8.382 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -7.317 -1.861 8.020 1.00 0.00 H new ATOM 851 N ALA A 56 -3.209 3.537 7.760 1.00 0.00 N ATOM 852 CA ALA A 56 -2.602 4.414 8.754 1.00 0.00 C ATOM 853 C ALA A 56 -2.015 5.660 8.101 1.00 0.00 C ATOM 854 O ALA A 56 -1.923 6.717 8.725 1.00 0.00 O ATOM 855 CB ALA A 56 -1.528 3.667 9.531 1.00 0.00 C ATOM 0 H ALA A 56 -2.590 2.807 7.407 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.381 4.732 9.447 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -1.083 4.334 10.270 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.974 2.811 10.037 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.756 3.321 8.844 1.00 0.00 H new ATOM 861 N GLY A 57 -1.617 5.530 6.838 1.00 0.00 N ATOM 862 CA GLY A 57 -1.042 6.654 6.122 1.00 0.00 C ATOM 863 C GLY A 57 0.409 6.425 5.752 1.00 0.00 C ATOM 864 O GLY A 57 0.948 7.104 4.880 1.00 0.00 O ATOM 0 H GLY A 57 -1.683 4.667 6.299 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.620 6.838 5.216 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.120 7.551 6.737 1.00 0.00 H new ATOM 868 N GLN A 58 1.043 5.465 6.420 1.00 0.00 N ATOM 869 CA GLN A 58 2.444 5.151 6.157 1.00 0.00 C ATOM 870 C GLN A 58 2.743 5.209 4.663 1.00 0.00 C ATOM 871 O GLN A 58 3.777 5.736 4.247 1.00 0.00 O ATOM 872 CB GLN A 58 2.788 3.767 6.707 1.00 0.00 C ATOM 873 CG GLN A 58 2.517 3.617 8.195 1.00 0.00 C ATOM 874 CD GLN A 58 3.203 4.685 9.024 1.00 0.00 C ATOM 875 OE1 GLN A 58 4.406 4.913 8.890 1.00 0.00 O ATOM 876 NE2 GLN A 58 2.440 5.347 9.886 1.00 0.00 N ATOM 0 H GLN A 58 0.610 4.893 7.145 1.00 0.00 H new ATOM 0 HA GLN A 58 3.060 5.897 6.660 1.00 0.00 H new ATOM 0 HB2 GLN A 58 2.213 3.017 6.164 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.841 3.561 6.516 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.442 3.661 8.371 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.854 2.634 8.525 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.448 5.125 9.964 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.846 6.078 10.470 1.00 0.00 H new ATOM 885 N ILE A 59 1.836 4.662 3.861 1.00 0.00 N ATOM 886 CA ILE A 59 2.004 4.652 2.414 1.00 0.00 C ATOM 887 C ILE A 59 1.403 5.903 1.781 1.00 0.00 C ATOM 888 O ILE A 59 0.185 6.080 1.768 1.00 0.00 O ATOM 889 CB ILE A 59 1.354 3.408 1.780 1.00 0.00 C ATOM 890 CG1 ILE A 59 1.974 2.133 2.356 1.00 0.00 C ATOM 891 CG2 ILE A 59 1.507 3.441 0.267 1.00 0.00 C ATOM 892 CD1 ILE A 59 1.213 0.876 1.996 1.00 0.00 C ATOM 0 H ILE A 59 0.977 4.220 4.189 1.00 0.00 H new ATOM 0 HA ILE A 59 3.077 4.630 2.222 1.00 0.00 H new ATOM 0 HB ILE A 59 0.290 3.412 2.017 1.00 0.00 H new ATOM 0 HG12 ILE A 59 2.999 2.043 1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.023 2.220 3.441 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.042 2.555 -0.165 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.023 4.334 -0.128 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.566 3.458 0.009 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.709 0.011 2.438 1.00 0.00 H new ATOM 0 HD12 ILE A 59 0.195 0.945 2.379 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.186 0.765 0.912 1.00 0.00 H new