USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 460 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 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -0.0266 (180deg=-0.272) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 166:sc= -0.0435 (180deg=-0.273) USER MOD Single : A 43 LYS NZ :NH3+ 151:sc= -0.979 (180deg=-2.43!) USER MOD Single : A 46 SER OG : rot -58:sc= 0.22 USER MOD Single : A 50 ASN : amide:sc= -8.5! C(o=-8.5!,f=-8.7!) USER MOD Single : A 51 THR OG1 : rot 180:sc=-0.000758 USER MOD Single : A 57 ASN : amide:sc= -2.98 K(o=-3,f=-9.1!) USER MOD Single : A 60 CYS SG : rot 180:sc= -0.243 USER MOD Single : A 69 GLN : amide:sc= -1.18! K(o=-1.2!,f=0) USER MOD Single : A 70 SER OG : rot 67:sc= 0.219 USER MOD Single : A 71 GLN : amide:sc= -0.0851 X(o=-0.085,f=-0.13) USER MOD Single : B 5 GLN : amide:sc= -9.53! C(o=-9.5!,f=-4.9!) USER MOD Single : B 6 THR OG1 : rot -171:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.819 -5.696 2.834 1.00 0.00 N ATOM 180 CA GLU A 19 -10.257 -6.988 2.460 1.00 0.00 C ATOM 181 C GLU A 19 -8.784 -6.851 2.091 1.00 0.00 C ATOM 182 O GLU A 19 -8.400 -5.931 1.370 1.00 0.00 O ATOM 183 CB GLU A 19 -11.034 -7.591 1.290 1.00 0.00 C ATOM 184 CG GLU A 19 -12.496 -7.858 1.608 1.00 0.00 C ATOM 185 CD GLU A 19 -13.242 -8.478 0.443 1.00 0.00 C ATOM 186 OE1 GLU A 19 -13.298 -7.846 -0.632 1.00 0.00 O ATOM 187 OE2 GLU A 19 -13.770 -9.598 0.607 1.00 0.00 O ATOM 0 HA GLU A 19 -10.340 -7.654 3.319 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.973 -6.915 0.437 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.559 -8.525 0.991 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -12.561 -8.521 2.471 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.980 -6.922 1.888 1.00 0.00 H new ATOM 194 N GLU A 20 -7.966 -7.773 2.586 1.00 0.00 N ATOM 195 CA GLU A 20 -6.535 -7.758 2.304 1.00 0.00 C ATOM 196 C GLU A 20 -6.244 -8.270 0.896 1.00 0.00 C ATOM 197 O GLU A 20 -6.722 -9.333 0.497 1.00 0.00 O ATOM 198 CB GLU A 20 -5.782 -8.599 3.337 1.00 0.00 C ATOM 199 CG GLU A 20 -6.422 -9.952 3.601 1.00 0.00 C ATOM 200 CD GLU A 20 -5.657 -10.769 4.624 1.00 0.00 C ATOM 201 OE1 GLU A 20 -4.464 -11.053 4.386 1.00 0.00 O ATOM 202 OE2 GLU A 20 -6.251 -11.127 5.663 1.00 0.00 O ATOM 0 H GLU A 20 -8.269 -8.541 3.185 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.191 -6.726 2.366 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.759 -8.751 2.994 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.725 -8.044 4.273 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.444 -9.804 3.950 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.482 -10.510 2.667 1.00 0.00 H new ATOM 209 N TYR A 21 -5.450 -7.506 0.150 1.00 0.00 N ATOM 210 CA TYR A 21 -5.081 -7.874 -1.214 1.00 0.00 C ATOM 211 C TYR A 21 -3.578 -8.113 -1.323 1.00 0.00 C ATOM 212 O TYR A 21 -2.781 -7.393 -0.721 1.00 0.00 O ATOM 213 CB TYR A 21 -5.512 -6.784 -2.200 1.00 0.00 C ATOM 214 CG TYR A 21 -7.001 -6.760 -2.483 1.00 0.00 C ATOM 215 CD1 TYR A 21 -7.927 -6.683 -1.450 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.478 -6.815 -3.788 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.285 -6.662 -1.709 1.00 0.00 C ATOM 218 CE2 TYR A 21 -8.835 -6.794 -4.053 1.00 0.00 C ATOM 219 CZ TYR A 21 -9.733 -6.718 -3.011 1.00 0.00 C ATOM 220 OH TYR A 21 -11.085 -6.695 -3.271 1.00 0.00 O ATOM 0 H TYR A 21 -5.048 -6.624 0.469 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.598 -8.800 -1.465 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.212 -5.813 -1.806 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.977 -6.926 -3.139 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.580 -6.639 -0.428 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.777 -6.875 -4.608 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.992 -6.602 -0.894 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.189 -6.837 -5.072 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.233 -6.740 -4.239 1.00 0.00 H new ATOM 230 N VAL A 22 -3.197 -9.130 -2.091 1.00 0.00 N ATOM 231 CA VAL A 22 -1.789 -9.469 -2.276 1.00 0.00 C ATOM 232 C VAL A 22 -1.002 -8.286 -2.832 1.00 0.00 C ATOM 233 O VAL A 22 -1.451 -7.607 -3.756 1.00 0.00 O ATOM 234 CB VAL A 22 -1.623 -10.676 -3.221 1.00 0.00 C ATOM 235 CG1 VAL A 22 -0.156 -11.046 -3.367 1.00 0.00 C ATOM 236 CG2 VAL A 22 -2.432 -11.862 -2.716 1.00 0.00 C ATOM 0 H VAL A 22 -3.845 -9.735 -2.596 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.395 -9.729 -1.293 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.001 -10.398 -4.205 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.061 -11.900 -4.038 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.394 -10.199 -3.778 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.253 -11.305 -2.390 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.304 -12.705 -3.395 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.086 -12.141 -1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.487 -11.590 -2.671 1.00 0.00 H new ATOM 246 N VAL A 23 0.176 -8.045 -2.261 1.00 0.00 N ATOM 247 CA VAL A 23 1.032 -6.948 -2.695 1.00 0.00 C ATOM 248 C VAL A 23 2.367 -7.465 -3.218 1.00 0.00 C ATOM 249 O VAL A 23 3.003 -8.313 -2.592 1.00 0.00 O ATOM 250 CB VAL A 23 1.297 -5.953 -1.549 1.00 0.00 C ATOM 251 CG1 VAL A 23 2.196 -4.820 -2.017 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.013 -5.412 -1.001 1.00 0.00 C ATOM 0 H VAL A 23 0.559 -8.598 -1.494 1.00 0.00 H new ATOM 0 HA VAL A 23 0.502 -6.435 -3.498 1.00 0.00 H new ATOM 0 HB VAL A 23 1.811 -6.482 -0.746 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.370 -4.129 -1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.148 -5.228 -2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.715 -4.290 -2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.193 -4.711 -0.192 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.556 -4.900 -1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.617 -6.236 -0.621 1.00 0.00 H new ATOM 262 N GLU A 24 2.786 -6.949 -4.369 1.00 0.00 N ATOM 263 CA GLU A 24 4.048 -7.357 -4.975 1.00 0.00 C ATOM 264 C GLU A 24 5.232 -6.700 -4.271 1.00 0.00 C ATOM 265 O GLU A 24 6.160 -7.382 -3.833 1.00 0.00 O ATOM 266 CB GLU A 24 4.059 -6.997 -6.462 1.00 0.00 C ATOM 267 CG GLU A 24 5.351 -7.368 -7.171 1.00 0.00 C ATOM 268 CD GLU A 24 5.338 -6.988 -8.639 1.00 0.00 C ATOM 269 OE1 GLU A 24 4.465 -7.494 -9.375 1.00 0.00 O ATOM 270 OE2 GLU A 24 6.201 -6.184 -9.051 1.00 0.00 O ATOM 0 H GLU A 24 2.270 -6.248 -4.901 1.00 0.00 H new ATOM 0 HA GLU A 24 4.142 -8.437 -4.866 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.227 -7.500 -6.955 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.891 -5.925 -6.569 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.187 -6.872 -6.678 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.517 -8.441 -7.078 1.00 0.00 H new ATOM 277 N LYS A 25 5.191 -5.372 -4.170 1.00 0.00 N ATOM 278 CA LYS A 25 6.262 -4.614 -3.524 1.00 0.00 C ATOM 279 C LYS A 25 5.950 -3.129 -3.506 1.00 0.00 C ATOM 280 O LYS A 25 5.505 -2.558 -4.502 1.00 0.00 O ATOM 281 CB LYS A 25 7.595 -4.852 -4.238 1.00 0.00 C ATOM 282 CG LYS A 25 8.757 -4.075 -3.634 1.00 0.00 C ATOM 283 CD LYS A 25 10.059 -4.335 -4.381 1.00 0.00 C ATOM 284 CE LYS A 25 9.982 -3.865 -5.826 1.00 0.00 C ATOM 285 NZ LYS A 25 11.260 -4.096 -6.554 1.00 0.00 N ATOM 0 H LYS A 25 4.427 -4.798 -4.528 1.00 0.00 H new ATOM 0 HA LYS A 25 6.339 -4.964 -2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.827 -5.917 -4.211 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.490 -4.576 -5.287 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.532 -3.009 -3.656 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.876 -4.354 -2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.877 -3.823 -3.875 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.286 -5.401 -4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.174 -4.390 -6.336 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.738 -2.803 -5.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.166 -3.762 -7.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.027 -3.575 -6.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.481 -5.112 -6.554 1.00 0.00 H new ATOM 299 N VAL A 26 6.197 -2.513 -2.359 1.00 0.00 N ATOM 300 CA VAL A 26 5.961 -1.092 -2.183 1.00 0.00 C ATOM 301 C VAL A 26 6.739 -0.274 -3.211 1.00 0.00 C ATOM 302 O VAL A 26 7.931 -0.498 -3.426 1.00 0.00 O ATOM 303 CB VAL A 26 6.346 -0.651 -0.754 1.00 0.00 C ATOM 304 CG1 VAL A 26 7.073 0.680 -0.770 1.00 0.00 C ATOM 305 CG2 VAL A 26 5.111 -0.566 0.122 1.00 0.00 C ATOM 0 H VAL A 26 6.564 -2.982 -1.531 1.00 0.00 H new ATOM 0 HA VAL A 26 4.897 -0.910 -2.334 1.00 0.00 H new ATOM 0 HB VAL A 26 7.021 -1.400 -0.340 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.332 0.966 0.250 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.983 0.591 -1.364 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.428 1.442 -1.207 1.00 0.00 H new ATOM 0 HG21 VAL A 26 5.398 -0.254 1.126 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.416 0.160 -0.299 1.00 0.00 H new ATOM 0 HG23 VAL A 26 4.630 -1.543 0.169 1.00 0.00 H new ATOM 315 N LEU A 27 6.054 0.673 -3.839 1.00 0.00 N ATOM 316 CA LEU A 27 6.675 1.528 -4.840 1.00 0.00 C ATOM 317 C LEU A 27 7.224 2.799 -4.205 1.00 0.00 C ATOM 318 O LEU A 27 8.280 3.292 -4.606 1.00 0.00 O ATOM 319 CB LEU A 27 5.676 1.888 -5.947 1.00 0.00 C ATOM 320 CG LEU A 27 5.137 0.705 -6.762 1.00 0.00 C ATOM 321 CD1 LEU A 27 4.188 -0.140 -5.930 1.00 0.00 C ATOM 322 CD2 LEU A 27 4.450 1.194 -8.027 1.00 0.00 C ATOM 0 H LEU A 27 5.067 0.868 -3.672 1.00 0.00 H new ATOM 0 HA LEU A 27 7.502 0.972 -5.282 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.832 2.410 -5.495 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.155 2.589 -6.630 1.00 0.00 H new ATOM 0 HG LEU A 27 5.982 0.080 -7.050 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.820 -0.972 -6.531 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.715 -0.527 -5.058 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.347 0.472 -5.604 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.075 0.340 -8.591 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.618 1.846 -7.760 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.163 1.747 -8.638 1.00 0.00 H new ATOM 334 N ASP A 28 6.500 3.332 -3.220 1.00 0.00 N ATOM 335 CA ASP A 28 6.919 4.560 -2.545 1.00 0.00 C ATOM 336 C ASP A 28 5.918 4.967 -1.467 1.00 0.00 C ATOM 337 O ASP A 28 4.761 4.551 -1.493 1.00 0.00 O ATOM 338 CB ASP A 28 7.069 5.696 -3.563 1.00 0.00 C ATOM 339 CG ASP A 28 7.505 7.002 -2.925 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.599 7.035 -2.325 1.00 0.00 O ATOM 341 OD2 ASP A 28 6.753 7.993 -3.031 1.00 0.00 O ATOM 0 H ASP A 28 5.626 2.935 -2.874 1.00 0.00 H new ATOM 0 HA ASP A 28 7.880 4.369 -2.068 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.797 5.406 -4.320 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.119 5.846 -4.076 1.00 0.00 H new ATOM 346 N ARG A 29 6.368 5.794 -0.527 1.00 0.00 N ATOM 347 CA ARG A 29 5.505 6.267 0.547 1.00 0.00 C ATOM 348 C ARG A 29 4.949 7.639 0.194 1.00 0.00 C ATOM 349 O ARG A 29 5.454 8.305 -0.709 1.00 0.00 O ATOM 350 CB ARG A 29 6.261 6.322 1.874 1.00 0.00 C ATOM 351 CG ARG A 29 7.412 7.309 1.891 1.00 0.00 C ATOM 352 CD ARG A 29 8.139 7.280 3.226 1.00 0.00 C ATOM 353 NE ARG A 29 7.242 7.553 4.347 1.00 0.00 N ATOM 354 CZ ARG A 29 6.600 8.706 4.520 1.00 0.00 C ATOM 355 NH1 ARG A 29 6.772 9.702 3.661 1.00 0.00 N ATOM 356 NH2 ARG A 29 5.788 8.864 5.556 1.00 0.00 N ATOM 0 H ARG A 29 7.324 6.149 -0.489 1.00 0.00 H new ATOM 0 HA ARG A 29 4.679 5.566 0.663 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.561 6.583 2.668 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.646 5.328 2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.110 7.072 1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.036 8.314 1.700 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.604 6.304 3.364 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.942 8.017 3.217 1.00 0.00 H new ATOM 0 HE ARG A 29 7.099 6.816 5.038 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.398 9.586 2.864 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.278 10.584 3.797 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.655 8.102 6.221 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.296 9.748 5.688 1.00 0.00 H new ATOM 370 N ARG A 30 3.888 8.046 0.877 1.00 0.00 N ATOM 371 CA ARG A 30 3.257 9.326 0.587 1.00 0.00 C ATOM 372 C ARG A 30 2.535 9.885 1.808 1.00 0.00 C ATOM 373 O ARG A 30 2.243 9.158 2.753 1.00 0.00 O ATOM 374 CB ARG A 30 2.271 9.135 -0.561 1.00 0.00 C ATOM 375 CG ARG A 30 1.729 10.422 -1.143 1.00 0.00 C ATOM 376 CD ARG A 30 0.699 10.138 -2.222 1.00 0.00 C ATOM 377 NE ARG A 30 0.238 11.360 -2.862 1.00 0.00 N ATOM 378 CZ ARG A 30 -0.717 11.399 -3.786 1.00 0.00 C ATOM 379 NH1 ARG A 30 -1.323 10.282 -4.167 1.00 0.00 N ATOM 380 NH2 ARG A 30 -1.068 12.557 -4.329 1.00 0.00 N ATOM 0 H ARG A 30 3.449 7.514 1.629 1.00 0.00 H new ATOM 0 HA ARG A 30 4.029 10.043 0.309 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.761 8.570 -1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.435 8.530 -0.209 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.277 11.021 -0.352 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.547 11.009 -1.561 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.131 9.475 -2.972 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.151 9.614 -1.785 1.00 0.00 H new ATOM 0 HE ARG A 30 0.674 12.240 -2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.057 9.390 -3.751 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.055 10.315 -4.876 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.605 13.418 -4.038 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.801 12.587 -5.038 1.00 0.00 H new ATOM 394 N VAL A 31 2.250 11.184 1.772 1.00 0.00 N ATOM 395 CA VAL A 31 1.556 11.861 2.866 1.00 0.00 C ATOM 396 C VAL A 31 0.685 12.991 2.325 1.00 0.00 C ATOM 397 O VAL A 31 1.094 13.716 1.416 1.00 0.00 O ATOM 398 CB VAL A 31 2.543 12.441 3.900 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.790 13.152 5.015 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.435 11.349 4.471 1.00 0.00 C ATOM 0 H VAL A 31 2.491 11.794 0.991 1.00 0.00 H new ATOM 0 HA VAL A 31 0.935 11.114 3.360 1.00 0.00 H new ATOM 0 HB VAL A 31 3.178 13.167 3.393 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.502 13.555 5.735 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.200 13.966 4.594 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.128 12.445 5.515 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.122 11.783 5.197 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.819 10.595 4.960 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.004 10.886 3.665 1.00 0.00 H new ATOM 410 N VAL A 32 -0.519 13.136 2.875 1.00 0.00 N ATOM 411 CA VAL A 32 -1.439 14.179 2.423 1.00 0.00 C ATOM 412 C VAL A 32 -1.532 15.333 3.419 1.00 0.00 C ATOM 413 O VAL A 32 -1.559 16.500 3.027 1.00 0.00 O ATOM 414 CB VAL A 32 -2.851 13.616 2.167 1.00 0.00 C ATOM 415 CG1 VAL A 32 -2.824 12.607 1.030 1.00 0.00 C ATOM 416 CG2 VAL A 32 -3.418 12.987 3.431 1.00 0.00 C ATOM 0 H VAL A 32 -0.879 12.550 3.628 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.030 14.559 1.487 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.502 14.441 1.878 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.829 12.220 0.863 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.466 13.092 0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.157 11.785 1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.415 12.596 3.227 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.769 12.174 3.755 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.477 13.740 4.217 1.00 0.00 H new ATOM 426 N LYS A 33 -1.590 15.002 4.704 1.00 0.00 N ATOM 427 CA LYS A 33 -1.692 16.012 5.753 1.00 0.00 C ATOM 428 C LYS A 33 -1.442 15.387 7.120 1.00 0.00 C ATOM 429 O LYS A 33 -2.215 15.581 8.060 1.00 0.00 O ATOM 430 CB LYS A 33 -3.076 16.668 5.721 1.00 0.00 C ATOM 431 CG LYS A 33 -4.222 15.679 5.879 1.00 0.00 C ATOM 432 CD LYS A 33 -5.571 16.378 5.844 1.00 0.00 C ATOM 433 CE LYS A 33 -6.713 15.390 6.029 1.00 0.00 C ATOM 434 NZ LYS A 33 -6.715 14.340 4.973 1.00 0.00 N ATOM 0 H LYS A 33 -1.568 14.041 5.046 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.934 16.775 5.575 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.136 17.411 6.517 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.195 17.201 4.778 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.175 14.936 5.082 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.114 15.143 6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.611 17.134 6.628 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.688 16.898 4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.631 14.919 7.009 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.663 15.925 6.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.618 13.824 4.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.597 14.785 4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.932 13.677 5.142 1.00 0.00 H new ATOM 448 N GLY A 34 -0.361 14.624 7.217 1.00 0.00 N ATOM 449 CA GLY A 34 -0.028 13.965 8.464 1.00 0.00 C ATOM 450 C GLY A 34 -0.132 12.461 8.347 1.00 0.00 C ATOM 451 O GLY A 34 0.637 11.726 8.966 1.00 0.00 O ATOM 0 H GLY A 34 0.292 14.450 6.453 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.985 14.238 8.761 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.696 14.316 9.251 1.00 0.00 H new ATOM 455 N LYS A 35 -1.084 12.003 7.538 1.00 0.00 N ATOM 456 CA LYS A 35 -1.290 10.582 7.322 1.00 0.00 C ATOM 457 C LYS A 35 -0.150 10.003 6.502 1.00 0.00 C ATOM 458 O LYS A 35 0.954 10.549 6.480 1.00 0.00 O ATOM 459 CB LYS A 35 -2.622 10.355 6.607 1.00 0.00 C ATOM 460 CG LYS A 35 -3.825 10.858 7.390 1.00 0.00 C ATOM 461 CD LYS A 35 -5.125 10.625 6.636 1.00 0.00 C ATOM 462 CE LYS A 35 -5.395 9.143 6.425 1.00 0.00 C ATOM 463 NZ LYS A 35 -6.665 8.908 5.682 1.00 0.00 N ATOM 0 H LYS A 35 -1.726 12.603 7.020 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.314 10.077 8.288 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.595 10.854 5.638 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.744 9.289 6.413 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.868 10.353 8.355 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.708 11.923 7.593 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.952 11.070 7.190 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.081 11.128 5.670 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.566 8.698 5.875 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.442 8.642 7.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.811 7.886 5.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.460 9.310 6.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.611 9.364 4.749 1.00 0.00 H new ATOM 477 N VAL A 36 -0.423 8.902 5.823 1.00 0.00 N ATOM 478 CA VAL A 36 0.581 8.255 4.995 1.00 0.00 C ATOM 479 C VAL A 36 -0.021 7.129 4.160 1.00 0.00 C ATOM 480 O VAL A 36 -0.733 6.267 4.675 1.00 0.00 O ATOM 481 CB VAL A 36 1.739 7.703 5.851 1.00 0.00 C ATOM 482 CG1 VAL A 36 1.235 6.655 6.829 1.00 0.00 C ATOM 483 CG2 VAL A 36 2.845 7.140 4.968 1.00 0.00 C ATOM 0 H VAL A 36 -1.331 8.437 5.829 1.00 0.00 H new ATOM 0 HA VAL A 36 0.972 9.016 4.320 1.00 0.00 H new ATOM 0 HB VAL A 36 2.158 8.527 6.428 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.069 6.280 7.422 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.492 7.101 7.490 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.782 5.831 6.278 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.651 6.757 5.594 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.446 6.332 4.355 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.231 7.928 4.322 1.00 0.00 H new ATOM 493 N GLU A 37 0.280 7.147 2.866 1.00 0.00 N ATOM 494 CA GLU A 37 -0.214 6.132 1.945 1.00 0.00 C ATOM 495 C GLU A 37 0.934 5.574 1.112 1.00 0.00 C ATOM 496 O GLU A 37 1.673 6.322 0.475 1.00 0.00 O ATOM 497 CB GLU A 37 -1.293 6.727 1.035 1.00 0.00 C ATOM 498 CG GLU A 37 -0.845 7.969 0.284 1.00 0.00 C ATOM 499 CD GLU A 37 -1.987 8.659 -0.437 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.631 8.011 -1.287 1.00 0.00 O ATOM 501 OE2 GLU A 37 -2.236 9.848 -0.153 1.00 0.00 O ATOM 0 H GLU A 37 0.867 7.858 2.430 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.653 5.318 2.521 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.605 5.971 0.315 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.168 6.974 1.637 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.388 8.668 0.985 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.077 7.694 -0.439 1.00 0.00 H new ATOM 508 N TYR A 38 1.074 4.255 1.122 1.00 0.00 N ATOM 509 CA TYR A 38 2.129 3.590 0.363 1.00 0.00 C ATOM 510 C TYR A 38 1.580 3.026 -0.938 1.00 0.00 C ATOM 511 O TYR A 38 0.415 2.637 -1.009 1.00 0.00 O ATOM 512 CB TYR A 38 2.777 2.468 1.181 1.00 0.00 C ATOM 513 CG TYR A 38 3.650 2.962 2.314 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.093 3.495 3.470 1.00 0.00 C ATOM 515 CD2 TYR A 38 5.034 2.896 2.221 1.00 0.00 C ATOM 516 CE1 TYR A 38 3.894 3.949 4.502 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.841 3.348 3.247 1.00 0.00 C ATOM 518 CZ TYR A 38 5.267 3.873 4.385 1.00 0.00 C ATOM 519 OH TYR A 38 6.066 4.324 5.410 1.00 0.00 O ATOM 0 H TYR A 38 0.470 3.622 1.647 1.00 0.00 H new ATOM 0 HA TYR A 38 2.890 4.336 0.135 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.993 1.831 1.590 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.378 1.847 0.516 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.019 3.556 3.564 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.487 2.484 1.331 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.447 4.361 5.395 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.916 3.290 3.158 1.00 0.00 H new ATOM 0 HH TYR A 38 7.008 4.198 5.170 1.00 0.00 H new ATOM 529 N LEU A 39 2.420 2.988 -1.965 1.00 0.00 N ATOM 530 CA LEU A 39 2.009 2.469 -3.260 1.00 0.00 C ATOM 531 C LEU A 39 2.285 0.973 -3.366 1.00 0.00 C ATOM 532 O LEU A 39 3.308 0.486 -2.886 1.00 0.00 O ATOM 533 CB LEU A 39 2.706 3.222 -4.395 1.00 0.00 C ATOM 534 CG LEU A 39 2.297 2.775 -5.798 1.00 0.00 C ATOM 535 CD1 LEU A 39 0.798 2.552 -5.858 1.00 0.00 C ATOM 536 CD2 LEU A 39 2.726 3.802 -6.834 1.00 0.00 C ATOM 0 H LEU A 39 3.387 3.310 -1.925 1.00 0.00 H new ATOM 0 HA LEU A 39 0.934 2.623 -3.352 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.495 4.286 -4.291 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.784 3.098 -4.288 1.00 0.00 H new ATOM 0 HG LEU A 39 2.799 1.834 -6.024 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.517 2.234 -6.862 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.516 1.781 -5.141 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.282 3.481 -5.614 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.426 3.465 -7.826 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.251 4.759 -6.616 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.809 3.919 -6.803 1.00 0.00 H new ATOM 548 N LEU A 40 1.358 0.247 -3.989 1.00 0.00 N ATOM 549 CA LEU A 40 1.492 -1.196 -4.148 1.00 0.00 C ATOM 550 C LEU A 40 1.214 -1.625 -5.585 1.00 0.00 C ATOM 551 O LEU A 40 0.246 -1.179 -6.199 1.00 0.00 O ATOM 552 CB LEU A 40 0.519 -1.932 -3.225 1.00 0.00 C ATOM 553 CG LEU A 40 0.517 -1.509 -1.754 1.00 0.00 C ATOM 554 CD1 LEU A 40 1.921 -1.525 -1.169 1.00 0.00 C ATOM 555 CD2 LEU A 40 -0.133 -0.148 -1.571 1.00 0.00 C ATOM 0 H LEU A 40 0.506 0.637 -4.392 1.00 0.00 H new ATOM 0 HA LEU A 40 2.519 -1.453 -3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.489 -1.801 -3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.744 -2.997 -3.273 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.079 -2.240 -1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.883 -1.219 -0.123 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.333 -2.532 -1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.555 -0.835 -1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.118 0.123 -0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.417 0.598 -2.145 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.164 -0.187 -1.921 1.00 0.00 H new ATOM 567 N LYS A 41 2.054 -2.514 -6.105 1.00 0.00 N ATOM 568 CA LYS A 41 1.882 -3.030 -7.458 1.00 0.00 C ATOM 569 C LYS A 41 0.916 -4.213 -7.428 1.00 0.00 C ATOM 570 O LYS A 41 1.322 -5.364 -7.590 1.00 0.00 O ATOM 571 CB LYS A 41 3.234 -3.453 -8.045 1.00 0.00 C ATOM 572 CG LYS A 41 3.290 -3.428 -9.569 1.00 0.00 C ATOM 573 CD LYS A 41 2.318 -4.413 -10.199 1.00 0.00 C ATOM 574 CE LYS A 41 2.389 -4.375 -11.718 1.00 0.00 C ATOM 575 NZ LYS A 41 3.753 -4.702 -12.219 1.00 0.00 N ATOM 0 H LYS A 41 2.861 -2.892 -5.609 1.00 0.00 H new ATOM 0 HA LYS A 41 1.469 -2.247 -8.093 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.009 -2.794 -7.653 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.468 -4.460 -7.701 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.064 -2.422 -9.922 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.303 -3.661 -9.897 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.542 -5.421 -9.849 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.303 -4.181 -9.876 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.671 -5.082 -12.133 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.101 -3.385 -12.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.710 -4.898 -13.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.388 -3.896 -12.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.114 -5.540 -11.720 1.00 0.00 H new ATOM 589 N TRP A 42 -0.359 -3.919 -7.182 1.00 0.00 N ATOM 590 CA TRP A 42 -1.388 -4.952 -7.091 1.00 0.00 C ATOM 591 C TRP A 42 -1.334 -5.907 -8.280 1.00 0.00 C ATOM 592 O TRP A 42 -1.183 -5.486 -9.426 1.00 0.00 O ATOM 593 CB TRP A 42 -2.775 -4.316 -7.000 1.00 0.00 C ATOM 594 CG TRP A 42 -2.848 -3.208 -5.997 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.835 -1.870 -6.260 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.918 -3.337 -4.573 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.906 -1.158 -5.089 1.00 0.00 N ATOM 598 CE2 TRP A 42 -2.955 -2.036 -4.039 1.00 0.00 C ATOM 599 CE3 TRP A 42 -2.957 -4.426 -3.696 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.029 -1.794 -2.670 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.029 -4.183 -2.337 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.063 -2.876 -1.836 1.00 0.00 C ATOM 0 H TRP A 42 -0.705 -2.970 -7.042 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.194 -5.528 -6.186 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.056 -3.930 -7.980 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.504 -5.083 -6.739 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.777 -1.434 -7.246 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.920 -0.141 -5.013 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -2.931 -5.438 -4.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.058 -0.787 -2.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.060 -5.016 -1.650 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -3.117 -2.720 -0.769 1.00 0.00 H new ATOM 613 N LYS A 43 -1.455 -7.197 -7.985 1.00 0.00 N ATOM 614 CA LYS A 43 -1.418 -8.232 -9.011 1.00 0.00 C ATOM 615 C LYS A 43 -2.654 -8.183 -9.895 1.00 0.00 C ATOM 616 O LYS A 43 -3.729 -7.767 -9.460 1.00 0.00 O ATOM 617 CB LYS A 43 -1.291 -9.615 -8.367 1.00 0.00 C ATOM 618 CG LYS A 43 -2.479 -9.992 -7.497 1.00 0.00 C ATOM 619 CD LYS A 43 -2.315 -11.380 -6.899 1.00 0.00 C ATOM 620 CE LYS A 43 -3.519 -11.772 -6.058 1.00 0.00 C ATOM 621 NZ LYS A 43 -3.379 -13.143 -5.491 1.00 0.00 N ATOM 0 H LYS A 43 -1.580 -7.552 -7.037 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.546 -8.046 -9.638 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.174 -10.363 -9.152 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.385 -9.643 -7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.591 -9.261 -6.696 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.392 -9.957 -8.091 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.177 -12.107 -7.699 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.416 -11.408 -6.284 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.644 -11.055 -5.247 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.420 -11.722 -6.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.900 -13.202 -4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.765 -13.837 -6.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.373 -13.348 -5.322 1.00 0.00 H new ATOM 635 N GLY A 44 -2.488 -8.607 -11.143 1.00 0.00 N ATOM 636 CA GLY A 44 -3.590 -8.601 -12.082 1.00 0.00 C ATOM 637 C GLY A 44 -3.837 -7.223 -12.657 1.00 0.00 C ATOM 638 O GLY A 44 -4.104 -7.079 -13.849 1.00 0.00 O ATOM 0 H GLY A 44 -1.607 -8.955 -11.520 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.380 -9.300 -12.892 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.493 -8.953 -11.583 1.00 0.00 H new ATOM 642 N PHE A 45 -3.744 -6.205 -11.805 1.00 0.00 N ATOM 643 CA PHE A 45 -3.957 -4.834 -12.237 1.00 0.00 C ATOM 644 C PHE A 45 -2.735 -4.300 -12.988 1.00 0.00 C ATOM 645 O PHE A 45 -2.127 -5.022 -13.780 1.00 0.00 O ATOM 646 CB PHE A 45 -4.304 -3.943 -11.041 1.00 0.00 C ATOM 647 CG PHE A 45 -5.642 -4.259 -10.428 1.00 0.00 C ATOM 648 CD1 PHE A 45 -5.854 -5.455 -9.760 1.00 0.00 C ATOM 649 CD2 PHE A 45 -6.695 -3.364 -10.537 1.00 0.00 C ATOM 650 CE1 PHE A 45 -7.087 -5.750 -9.210 1.00 0.00 C ATOM 651 CE2 PHE A 45 -7.930 -3.652 -9.986 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.126 -4.847 -9.323 1.00 0.00 C ATOM 0 H PHE A 45 -3.523 -6.307 -10.815 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.801 -4.819 -12.927 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.530 -4.050 -10.281 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -4.296 -2.901 -11.360 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.045 -6.165 -9.668 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.549 -2.430 -11.059 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.238 -6.686 -8.692 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -8.740 -2.943 -10.074 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.090 -5.075 -8.893 1.00 0.00 H new ATOM 662 N SER A 46 -2.380 -3.038 -12.748 1.00 0.00 N ATOM 663 CA SER A 46 -1.232 -2.434 -13.422 1.00 0.00 C ATOM 664 C SER A 46 -0.802 -1.139 -12.737 1.00 0.00 C ATOM 665 O SER A 46 -1.211 -0.853 -11.612 1.00 0.00 O ATOM 666 CB SER A 46 -1.566 -2.161 -14.889 1.00 0.00 C ATOM 667 OG SER A 46 -2.663 -1.272 -15.007 1.00 0.00 O ATOM 0 H SER A 46 -2.866 -2.419 -12.098 1.00 0.00 H new ATOM 0 HA SER A 46 -0.402 -3.139 -13.365 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.696 -1.738 -15.390 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.799 -3.099 -15.393 1.00 0.00 H new ATOM 0 HG SER A 46 -3.442 -1.651 -14.549 1.00 0.00 H new ATOM 673 N ASP A 47 0.035 -0.365 -13.426 1.00 0.00 N ATOM 674 CA ASP A 47 0.537 0.896 -12.891 1.00 0.00 C ATOM 675 C ASP A 47 -0.583 1.921 -12.717 1.00 0.00 C ATOM 676 O ASP A 47 -0.685 2.572 -11.679 1.00 0.00 O ATOM 677 CB ASP A 47 1.622 1.463 -13.808 1.00 0.00 C ATOM 678 CG ASP A 47 2.802 0.523 -13.955 1.00 0.00 C ATOM 679 OD1 ASP A 47 3.438 0.204 -12.930 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.089 0.104 -15.097 1.00 0.00 O ATOM 0 H ASP A 47 0.380 -0.592 -14.359 1.00 0.00 H new ATOM 0 HA ASP A 47 0.961 0.692 -11.908 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.195 1.663 -14.791 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.968 2.417 -13.411 1.00 0.00 H new ATOM 685 N GLU A 48 -1.416 2.068 -13.738 1.00 0.00 N ATOM 686 CA GLU A 48 -2.518 3.018 -13.688 1.00 0.00 C ATOM 687 C GLU A 48 -3.580 2.582 -12.682 1.00 0.00 C ATOM 688 O GLU A 48 -4.190 3.412 -12.008 1.00 0.00 O ATOM 689 CB GLU A 48 -3.137 3.171 -15.078 1.00 0.00 C ATOM 690 CG GLU A 48 -3.630 1.863 -15.675 1.00 0.00 C ATOM 691 CD GLU A 48 -4.232 2.040 -17.057 1.00 0.00 C ATOM 692 OE1 GLU A 48 -4.262 3.185 -17.551 1.00 0.00 O ATOM 693 OE2 GLU A 48 -4.675 1.029 -17.643 1.00 0.00 O ATOM 0 H GLU A 48 -1.350 1.542 -14.610 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.124 3.980 -13.362 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.971 3.871 -15.020 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.399 3.611 -15.748 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.800 1.159 -15.732 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.375 1.424 -15.012 1.00 0.00 H new ATOM 700 N ASP A 49 -3.807 1.275 -12.602 1.00 0.00 N ATOM 701 CA ASP A 49 -4.806 0.715 -11.701 1.00 0.00 C ATOM 702 C ASP A 49 -4.396 0.796 -10.229 1.00 0.00 C ATOM 703 O ASP A 49 -5.240 1.029 -9.365 1.00 0.00 O ATOM 704 CB ASP A 49 -5.081 -0.740 -12.076 1.00 0.00 C ATOM 705 CG ASP A 49 -5.755 -0.878 -13.426 1.00 0.00 C ATOM 706 OD1 ASP A 49 -5.163 -0.443 -14.434 1.00 0.00 O ATOM 707 OD2 ASP A 49 -6.877 -1.426 -13.475 1.00 0.00 O ATOM 0 H ASP A 49 -3.307 0.579 -13.156 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.708 1.316 -11.815 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.141 -1.292 -12.085 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.711 -1.195 -11.312 1.00 0.00 H new ATOM 712 N ASN A 50 -3.114 0.571 -9.940 1.00 0.00 N ATOM 713 CA ASN A 50 -2.636 0.589 -8.557 1.00 0.00 C ATOM 714 C ASN A 50 -3.064 1.857 -7.824 1.00 0.00 C ATOM 715 O ASN A 50 -3.192 2.926 -8.421 1.00 0.00 O ATOM 716 CB ASN A 50 -1.113 0.421 -8.478 1.00 0.00 C ATOM 717 CG ASN A 50 -0.340 1.583 -9.068 1.00 0.00 C ATOM 718 OD1 ASN A 50 -0.588 2.745 -8.742 1.00 0.00 O ATOM 719 ND2 ASN A 50 0.625 1.271 -9.923 1.00 0.00 N ATOM 0 H ASN A 50 -2.395 0.376 -10.636 1.00 0.00 H new ATOM 0 HA ASN A 50 -3.099 -0.263 -8.060 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.824 0.296 -7.434 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.830 -0.494 -8.999 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.196 2.007 -10.338 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.796 0.295 -10.165 1.00 0.00 H new ATOM 726 N THR A 51 -3.286 1.715 -6.521 1.00 0.00 N ATOM 727 CA THR A 51 -3.703 2.828 -5.678 1.00 0.00 C ATOM 728 C THR A 51 -2.961 2.795 -4.345 1.00 0.00 C ATOM 729 O THR A 51 -2.522 1.737 -3.898 1.00 0.00 O ATOM 730 CB THR A 51 -5.222 2.809 -5.419 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.590 3.912 -4.582 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.647 1.504 -4.762 1.00 0.00 C ATOM 0 H THR A 51 -3.183 0.831 -6.023 1.00 0.00 H new ATOM 0 HA THR A 51 -3.457 3.746 -6.211 1.00 0.00 H new ATOM 0 HB THR A 51 -5.731 2.894 -6.379 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.557 3.894 -4.423 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.723 1.517 -4.590 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.394 0.669 -5.415 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.129 1.390 -3.810 1.00 0.00 H new ATOM 740 N TRP A 52 -2.800 3.962 -3.735 1.00 0.00 N ATOM 741 CA TRP A 52 -2.087 4.083 -2.472 1.00 0.00 C ATOM 742 C TRP A 52 -3.015 3.849 -1.283 1.00 0.00 C ATOM 743 O TRP A 52 -4.076 4.465 -1.180 1.00 0.00 O ATOM 744 CB TRP A 52 -1.451 5.462 -2.384 1.00 0.00 C ATOM 745 CG TRP A 52 -0.607 5.780 -3.583 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.977 5.732 -4.900 1.00 0.00 C ATOM 747 CD2 TRP A 52 0.762 6.166 -3.571 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.088 6.057 -5.700 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.166 6.334 -4.908 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.685 6.385 -2.558 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.457 6.711 -5.251 1.00 0.00 C ATOM 752 CZ3 TRP A 52 2.963 6.760 -2.895 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.341 6.921 -4.234 1.00 0.00 C ATOM 0 H TRP A 52 -3.157 4.845 -4.099 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.311 3.318 -2.437 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.233 6.214 -2.284 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.837 5.519 -1.485 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.964 5.476 -5.257 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.077 6.087 -6.720 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.403 6.263 -1.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.750 6.833 -6.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.689 6.934 -2.114 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.353 7.218 -4.466 1.00 0.00 H new ATOM 764 N GLU A 53 -2.603 2.961 -0.383 1.00 0.00 N ATOM 765 CA GLU A 53 -3.391 2.650 0.805 1.00 0.00 C ATOM 766 C GLU A 53 -2.716 3.173 2.067 1.00 0.00 C ATOM 767 O GLU A 53 -1.492 3.124 2.193 1.00 0.00 O ATOM 768 CB GLU A 53 -3.624 1.142 0.935 1.00 0.00 C ATOM 769 CG GLU A 53 -4.857 0.641 0.197 1.00 0.00 C ATOM 770 CD GLU A 53 -4.727 0.717 -1.310 1.00 0.00 C ATOM 771 OE1 GLU A 53 -3.640 1.083 -1.796 1.00 0.00 O ATOM 772 OE2 GLU A 53 -5.714 0.398 -2.004 1.00 0.00 O ATOM 0 H GLU A 53 -1.727 2.444 -0.454 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.354 3.147 0.690 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.748 0.615 0.557 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.717 0.889 1.991 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.050 -0.392 0.486 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.722 1.226 0.510 1.00 0.00 H new ATOM 779 N PRO A 54 -3.512 3.672 3.028 1.00 0.00 N ATOM 780 CA PRO A 54 -2.988 4.192 4.291 1.00 0.00 C ATOM 781 C PRO A 54 -2.258 3.111 5.080 1.00 0.00 C ATOM 782 O PRO A 54 -2.621 1.935 5.015 1.00 0.00 O ATOM 783 CB PRO A 54 -4.236 4.657 5.049 1.00 0.00 C ATOM 784 CG PRO A 54 -5.309 4.770 4.017 1.00 0.00 C ATOM 785 CD PRO A 54 -4.980 3.753 2.965 1.00 0.00 C ATOM 0 HA PRO A 54 -2.261 4.989 4.135 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.512 3.944 5.826 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.063 5.614 5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -6.290 4.578 4.452 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -5.339 5.774 3.593 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.446 2.790 3.175 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.325 4.066 1.980 1.00 0.00 H new ATOM 793 N GLU A 55 -1.226 3.512 5.814 1.00 0.00 N ATOM 794 CA GLU A 55 -0.437 2.575 6.609 1.00 0.00 C ATOM 795 C GLU A 55 -1.336 1.672 7.453 1.00 0.00 C ATOM 796 O GLU A 55 -1.039 0.494 7.648 1.00 0.00 O ATOM 797 CB GLU A 55 0.535 3.338 7.512 1.00 0.00 C ATOM 798 CG GLU A 55 1.475 2.436 8.295 1.00 0.00 C ATOM 799 CD GLU A 55 2.419 3.213 9.191 1.00 0.00 C ATOM 800 OE1 GLU A 55 1.929 3.942 10.079 1.00 0.00 O ATOM 801 OE2 GLU A 55 3.648 3.095 9.004 1.00 0.00 O ATOM 0 H GLU A 55 -0.915 4.481 5.876 1.00 0.00 H new ATOM 0 HA GLU A 55 0.129 1.945 5.923 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.125 4.021 6.901 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -0.036 3.949 8.212 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.889 1.747 8.903 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.056 1.832 7.599 1.00 0.00 H new ATOM 808 N GLU A 56 -2.432 2.232 7.954 1.00 0.00 N ATOM 809 CA GLU A 56 -3.371 1.476 8.777 1.00 0.00 C ATOM 810 C GLU A 56 -4.139 0.443 7.949 1.00 0.00 C ATOM 811 O GLU A 56 -4.326 -0.695 8.379 1.00 0.00 O ATOM 812 CB GLU A 56 -4.350 2.425 9.475 1.00 0.00 C ATOM 813 CG GLU A 56 -5.141 3.302 8.517 1.00 0.00 C ATOM 814 CD GLU A 56 -6.099 4.233 9.234 1.00 0.00 C ATOM 815 OE1 GLU A 56 -5.630 5.064 10.040 1.00 0.00 O ATOM 816 OE2 GLU A 56 -7.320 4.134 8.987 1.00 0.00 O ATOM 0 H GLU A 56 -2.693 3.207 7.805 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.794 0.939 9.530 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.046 1.838 10.075 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.795 3.063 10.163 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.450 3.892 7.915 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.702 2.669 7.830 1.00 0.00 H new ATOM 823 N ASN A 57 -4.592 0.852 6.766 1.00 0.00 N ATOM 824 CA ASN A 57 -5.354 -0.032 5.883 1.00 0.00 C ATOM 825 C ASN A 57 -4.537 -1.235 5.432 1.00 0.00 C ATOM 826 O ASN A 57 -4.966 -2.380 5.579 1.00 0.00 O ATOM 827 CB ASN A 57 -5.830 0.737 4.651 1.00 0.00 C ATOM 828 CG ASN A 57 -6.855 1.799 4.995 1.00 0.00 C ATOM 829 OD1 ASN A 57 -6.586 2.711 5.775 1.00 0.00 O ATOM 830 ND2 ASN A 57 -8.044 1.681 4.416 1.00 0.00 N ATOM 0 H ASN A 57 -4.445 1.791 6.395 1.00 0.00 H new ATOM 0 HA ASN A 57 -6.208 -0.395 6.454 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.974 1.205 4.165 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.261 0.038 3.934 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -8.777 2.363 4.612 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.225 0.909 3.775 1.00 0.00 H new ATOM 837 N LEU A 58 -3.371 -0.969 4.859 1.00 0.00 N ATOM 838 CA LEU A 58 -2.507 -2.030 4.359 1.00 0.00 C ATOM 839 C LEU A 58 -2.037 -2.957 5.478 1.00 0.00 C ATOM 840 O LEU A 58 -2.560 -2.924 6.591 1.00 0.00 O ATOM 841 CB LEU A 58 -1.315 -1.424 3.613 1.00 0.00 C ATOM 842 CG LEU A 58 -0.511 -0.371 4.374 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.309 -1.016 5.477 1.00 0.00 C ATOM 844 CD2 LEU A 58 0.385 0.394 3.412 1.00 0.00 C ATOM 0 H LEU A 58 -3.001 -0.027 4.729 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.088 -2.639 3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.641 -2.232 3.330 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.680 -0.975 2.689 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.204 0.331 4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.874 -0.249 6.006 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.356 -1.524 6.175 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.999 -1.739 5.042 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.955 1.143 3.963 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.072 -0.299 2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.228 0.887 2.658 1.00 0.00 H new ATOM 856 N ASP A 59 -1.047 -3.790 5.165 1.00 0.00 N ATOM 857 CA ASP A 59 -0.503 -4.735 6.134 1.00 0.00 C ATOM 858 C ASP A 59 0.740 -5.417 5.566 1.00 0.00 C ATOM 859 O ASP A 59 0.806 -6.643 5.476 1.00 0.00 O ATOM 860 CB ASP A 59 -1.558 -5.784 6.502 1.00 0.00 C ATOM 861 CG ASP A 59 -1.191 -6.571 7.748 1.00 0.00 C ATOM 862 OD1 ASP A 59 -0.142 -7.248 7.739 1.00 0.00 O ATOM 863 OD2 ASP A 59 -1.954 -6.508 8.734 1.00 0.00 O ATOM 0 H ASP A 59 -0.606 -3.829 4.246 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.223 -4.188 7.035 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.517 -5.290 6.658 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.687 -6.473 5.667 1.00 0.00 H new ATOM 868 N CYS A 60 1.719 -4.611 5.173 1.00 0.00 N ATOM 869 CA CYS A 60 2.957 -5.133 4.605 1.00 0.00 C ATOM 870 C CYS A 60 4.177 -4.419 5.191 1.00 0.00 C ATOM 871 O CYS A 60 4.968 -3.825 4.457 1.00 0.00 O ATOM 872 CB CYS A 60 2.944 -4.988 3.082 1.00 0.00 C ATOM 873 SG CYS A 60 2.736 -3.288 2.503 1.00 0.00 S ATOM 0 H CYS A 60 1.680 -3.594 5.237 1.00 0.00 H new ATOM 0 HA CYS A 60 3.026 -6.190 4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.877 -5.385 2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.138 -5.600 2.677 1.00 0.00 H new ATOM 0 HG CYS A 60 2.740 -3.269 1.203 1.00 0.00 H new ATOM 879 N PRO A 61 4.347 -4.467 6.527 1.00 0.00 N ATOM 880 CA PRO A 61 5.478 -3.821 7.204 1.00 0.00 C ATOM 881 C PRO A 61 6.823 -4.257 6.635 1.00 0.00 C ATOM 882 O PRO A 61 7.744 -3.449 6.509 1.00 0.00 O ATOM 883 CB PRO A 61 5.342 -4.280 8.659 1.00 0.00 C ATOM 884 CG PRO A 61 3.900 -4.618 8.815 1.00 0.00 C ATOM 885 CD PRO A 61 3.459 -5.156 7.483 1.00 0.00 C ATOM 0 HA PRO A 61 5.453 -2.738 7.082 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.975 -5.143 8.863 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.642 -3.494 9.352 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.755 -5.357 9.603 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.320 -3.738 9.093 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.573 -6.239 7.429 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.410 -4.936 7.288 1.00 0.00 H new ATOM 893 N ASP A 62 6.932 -5.537 6.297 1.00 0.00 N ATOM 894 CA ASP A 62 8.167 -6.079 5.744 1.00 0.00 C ATOM 895 C ASP A 62 8.564 -5.344 4.466 1.00 0.00 C ATOM 896 O ASP A 62 9.719 -4.957 4.302 1.00 0.00 O ATOM 897 CB ASP A 62 8.020 -7.575 5.462 1.00 0.00 C ATOM 898 CG ASP A 62 7.716 -8.371 6.716 1.00 0.00 C ATOM 899 OD1 ASP A 62 6.678 -8.101 7.355 1.00 0.00 O ATOM 900 OD2 ASP A 62 8.517 -9.265 7.060 1.00 0.00 O ATOM 0 H ASP A 62 6.180 -6.219 6.396 1.00 0.00 H new ATOM 0 HA ASP A 62 8.954 -5.935 6.484 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.223 -7.729 4.735 1.00 0.00 H new ATOM 0 HB3 ASP A 62 8.939 -7.949 5.011 1.00 0.00 H new ATOM 905 N LEU A 63 7.601 -5.145 3.567 1.00 0.00 N ATOM 906 CA LEU A 63 7.871 -4.448 2.317 1.00 0.00 C ATOM 907 C LEU A 63 8.197 -2.988 2.591 1.00 0.00 C ATOM 908 O LEU A 63 9.112 -2.422 1.994 1.00 0.00 O ATOM 909 CB LEU A 63 6.674 -4.545 1.370 1.00 0.00 C ATOM 910 CG LEU A 63 6.157 -5.961 1.101 1.00 0.00 C ATOM 911 CD1 LEU A 63 5.133 -5.936 -0.016 1.00 0.00 C ATOM 912 CD2 LEU A 63 7.297 -6.906 0.753 1.00 0.00 C ATOM 0 H LEU A 63 6.636 -5.455 3.682 1.00 0.00 H new ATOM 0 HA LEU A 63 8.728 -4.923 1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.858 -3.952 1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.949 -4.091 0.418 1.00 0.00 H new ATOM 0 HG LEU A 63 5.683 -6.329 2.011 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.771 -6.947 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.297 -5.298 0.271 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.594 -5.545 -0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.899 -7.904 0.567 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.807 -6.547 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.003 -6.946 1.583 1.00 0.00 H new ATOM 924 N ILE A 64 7.445 -2.390 3.510 1.00 0.00 N ATOM 925 CA ILE A 64 7.651 -1.000 3.885 1.00 0.00 C ATOM 926 C ILE A 64 9.085 -0.790 4.357 1.00 0.00 C ATOM 927 O ILE A 64 9.721 0.209 4.023 1.00 0.00 O ATOM 928 CB ILE A 64 6.667 -0.572 4.993 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.226 -0.737 4.499 1.00 0.00 C ATOM 930 CG2 ILE A 64 6.933 0.865 5.420 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.175 -0.472 5.556 1.00 0.00 C ATOM 0 H ILE A 64 6.685 -2.851 4.009 1.00 0.00 H new ATOM 0 HA ILE A 64 7.467 -0.383 3.006 1.00 0.00 H new ATOM 0 HB ILE A 64 6.813 -1.212 5.863 1.00 0.00 H new ATOM 0 HG12 ILE A 64 5.061 -0.060 3.661 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.097 -1.751 4.120 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.229 1.148 6.202 1.00 0.00 H new ATOM 0 HG22 ILE A 64 7.951 0.949 5.800 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.810 1.528 4.563 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.183 -0.610 5.126 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.310 -1.166 6.386 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.274 0.551 5.919 1.00 0.00 H new ATOM 943 N ALA A 65 9.592 -1.756 5.120 1.00 0.00 N ATOM 944 CA ALA A 65 10.957 -1.697 5.620 1.00 0.00 C ATOM 945 C ALA A 65 11.943 -1.838 4.467 1.00 0.00 C ATOM 946 O ALA A 65 12.925 -1.101 4.379 1.00 0.00 O ATOM 947 CB ALA A 65 11.192 -2.784 6.657 1.00 0.00 C ATOM 0 H ALA A 65 9.075 -2.588 5.404 1.00 0.00 H new ATOM 0 HA ALA A 65 11.113 -0.730 6.097 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.218 -2.725 7.020 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.504 -2.646 7.491 1.00 0.00 H new ATOM 0 HB3 ALA A 65 11.023 -3.761 6.205 1.00 0.00 H new ATOM 953 N GLU A 66 11.658 -2.787 3.577 1.00 0.00 N ATOM 954 CA GLU A 66 12.500 -3.029 2.411 1.00 0.00 C ATOM 955 C GLU A 66 12.618 -1.767 1.569 1.00 0.00 C ATOM 956 O GLU A 66 13.667 -1.485 0.989 1.00 0.00 O ATOM 957 CB GLU A 66 11.926 -4.174 1.569 1.00 0.00 C ATOM 958 CG GLU A 66 11.977 -5.523 2.267 1.00 0.00 C ATOM 959 CD GLU A 66 11.464 -6.651 1.395 1.00 0.00 C ATOM 960 OE1 GLU A 66 10.291 -6.586 0.972 1.00 0.00 O ATOM 961 OE2 GLU A 66 12.235 -7.598 1.135 1.00 0.00 O ATOM 0 H GLU A 66 10.847 -3.402 3.643 1.00 0.00 H new ATOM 0 HA GLU A 66 13.495 -3.311 2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.891 -3.944 1.314 1.00 0.00 H new ATOM 0 HB3 GLU A 66 12.478 -4.238 0.631 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.004 -5.736 2.563 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.385 -5.477 3.181 1.00 0.00 H new ATOM 968 N PHE A 67 11.529 -1.009 1.517 1.00 0.00 N ATOM 969 CA PHE A 67 11.487 0.232 0.760 1.00 0.00 C ATOM 970 C PHE A 67 12.517 1.231 1.282 1.00 0.00 C ATOM 971 O PHE A 67 13.286 1.806 0.511 1.00 0.00 O ATOM 972 CB PHE A 67 10.085 0.835 0.850 1.00 0.00 C ATOM 973 CG PHE A 67 9.992 2.242 0.339 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.285 2.540 -0.982 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.608 3.267 1.186 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.195 3.837 -1.448 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.517 4.565 0.729 1.00 0.00 C ATOM 978 CZ PHE A 67 9.812 4.852 -0.591 1.00 0.00 C ATOM 0 H PHE A 67 10.657 -1.237 1.995 1.00 0.00 H new ATOM 0 HA PHE A 67 11.728 0.012 -0.280 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.394 0.208 0.286 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.758 0.815 1.890 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.587 1.750 -1.654 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.377 3.048 2.218 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.423 4.058 -2.480 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.216 5.355 1.401 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.743 5.868 -0.952 1.00 0.00 H new ATOM 988 N LEU A 68 12.515 1.438 2.595 1.00 0.00 N ATOM 989 CA LEU A 68 13.435 2.375 3.226 1.00 0.00 C ATOM 990 C LEU A 68 14.884 1.921 3.077 1.00 0.00 C ATOM 991 O LEU A 68 15.776 2.738 2.841 1.00 0.00 O ATOM 992 CB LEU A 68 13.073 2.535 4.702 1.00 0.00 C ATOM 993 CG LEU A 68 11.609 2.903 4.959 1.00 0.00 C ATOM 994 CD1 LEU A 68 11.341 3.031 6.446 1.00 0.00 C ATOM 995 CD2 LEU A 68 11.245 4.192 4.236 1.00 0.00 C ATOM 0 H LEU A 68 11.884 0.967 3.244 1.00 0.00 H new ATOM 0 HA LEU A 68 13.341 3.338 2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 68 13.297 1.603 5.221 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.710 3.304 5.138 1.00 0.00 H new ATOM 0 HG LEU A 68 10.983 2.102 4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 68 10.295 3.293 6.606 1.00 0.00 H new ATOM 0 HD12 LEU A 68 11.557 2.082 6.938 1.00 0.00 H new ATOM 0 HD13 LEU A 68 11.978 3.810 6.865 1.00 0.00 H new ATOM 0 HD21 LEU A 68 10.201 4.436 4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 68 11.880 5.002 4.594 1.00 0.00 H new ATOM 0 HD23 LEU A 68 11.393 4.062 3.164 1.00 0.00 H new ATOM 1007 N GLN A 69 15.116 0.618 3.215 1.00 0.00 N ATOM 1008 CA GLN A 69 16.460 0.063 3.091 1.00 0.00 C ATOM 1009 C GLN A 69 17.085 0.456 1.756 1.00 0.00 C ATOM 1010 O GLN A 69 18.275 0.763 1.680 1.00 0.00 O ATOM 1011 CB GLN A 69 16.424 -1.461 3.222 1.00 0.00 C ATOM 1012 CG GLN A 69 15.919 -1.945 4.571 1.00 0.00 C ATOM 1013 CD GLN A 69 15.906 -3.460 4.695 1.00 0.00 C ATOM 1014 OE1 GLN A 69 15.544 -4.001 5.740 1.00 0.00 O ATOM 1015 NE2 GLN A 69 16.298 -4.156 3.631 1.00 0.00 N ATOM 0 H GLN A 69 14.391 -0.072 3.412 1.00 0.00 H new ATOM 0 HA GLN A 69 17.071 0.472 3.896 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.787 -1.870 2.437 1.00 0.00 H new ATOM 0 HB3 GLN A 69 17.427 -1.855 3.056 1.00 0.00 H new ATOM 0 HG2 GLN A 69 16.547 -1.528 5.358 1.00 0.00 H new ATOM 0 HG3 GLN A 69 14.910 -1.565 4.732 1.00 0.00 H new ATOM 0 HE21 GLN A 69 16.591 -3.670 2.783 1.00 0.00 H new ATOM 0 HE22 GLN A 69 16.306 -5.175 3.663 1.00 0.00 H new ATOM 1024 N SER A 70 16.269 0.446 0.709 1.00 0.00 N ATOM 1025 CA SER A 70 16.725 0.804 -0.629 1.00 0.00 C ATOM 1026 C SER A 70 17.295 2.217 -0.648 1.00 0.00 C ATOM 1027 O SER A 70 18.340 2.476 -1.244 1.00 0.00 O ATOM 1028 CB SER A 70 15.564 0.711 -1.621 1.00 0.00 C ATOM 1029 OG SER A 70 15.036 -0.602 -1.668 1.00 0.00 O ATOM 0 H SER A 70 15.282 0.192 0.761 1.00 0.00 H new ATOM 0 HA SER A 70 17.510 0.105 -0.918 1.00 0.00 H new ATOM 0 HB2 SER A 70 14.780 1.411 -1.334 1.00 0.00 H new ATOM 0 HB3 SER A 70 15.906 1.004 -2.614 1.00 0.00 H new ATOM 0 HG SER A 70 14.609 -0.814 -0.812 1.00 0.00 H new ATOM 1035 N GLN A 71 16.581 3.125 -0.001 1.00 0.00 N ATOM 1036 CA GLN A 71 16.976 4.525 0.064 1.00 0.00 C ATOM 1037 C GLN A 71 18.218 4.718 0.929 1.00 0.00 C ATOM 1038 O GLN A 71 18.999 5.642 0.702 1.00 0.00 O ATOM 1039 CB GLN A 71 15.810 5.350 0.601 1.00 0.00 C ATOM 1040 CG GLN A 71 14.497 5.010 -0.082 1.00 0.00 C ATOM 1041 CD GLN A 71 13.323 5.803 0.449 1.00 0.00 C ATOM 1042 OE1 GLN A 71 13.063 5.824 1.653 1.00 0.00 O ATOM 1043 NE2 GLN A 71 12.598 6.447 -0.453 1.00 0.00 N ATOM 0 H GLN A 71 15.714 2.914 0.493 1.00 0.00 H new ATOM 0 HA GLN A 71 17.230 4.863 -0.940 1.00 0.00 H new ATOM 0 HB2 GLN A 71 15.713 5.181 1.673 1.00 0.00 H new ATOM 0 HB3 GLN A 71 16.024 6.410 0.463 1.00 0.00 H new ATOM 0 HG2 GLN A 71 14.595 5.191 -1.152 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.295 3.946 0.044 1.00 0.00 H new ATOM 0 HE21 GLN A 71 12.852 6.400 -1.440 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.785 6.990 -0.161 1.00 0.00 H new ATOM 1270 N GLN B 5 2.627 -10.797 2.922 1.00 0.00 N ATOM 1271 CA GLN B 5 2.195 -9.399 2.928 1.00 0.00 C ATOM 1272 C GLN B 5 0.922 -9.184 2.112 1.00 0.00 C ATOM 1273 O GLN B 5 0.784 -9.695 1.002 1.00 0.00 O ATOM 1274 CB GLN B 5 3.310 -8.495 2.401 1.00 0.00 C ATOM 1275 CG GLN B 5 4.609 -8.611 3.184 1.00 0.00 C ATOM 1276 CD GLN B 5 4.431 -8.321 4.662 1.00 0.00 C ATOM 1277 OE1 GLN B 5 3.726 -9.041 5.372 1.00 0.00 O ATOM 1278 NE2 GLN B 5 5.069 -7.261 5.136 1.00 0.00 N ATOM 0 HA GLN B 5 1.971 -9.137 3.962 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.502 -8.740 1.356 1.00 0.00 H new ATOM 0 HB3 GLN B 5 2.970 -7.460 2.428 1.00 0.00 H new ATOM 0 HG2 GLN B 5 5.013 -9.616 3.061 1.00 0.00 H new ATOM 0 HG3 GLN B 5 5.342 -7.919 2.768 1.00 0.00 H new ATOM 0 HE21 GLN B 5 5.643 -6.691 4.514 1.00 0.00 H new ATOM 0 HE22 GLN B 5 4.986 -7.015 6.122 1.00 0.00 H new ATOM 1287 N THR B 6 -0.001 -8.407 2.676 1.00 0.00 N ATOM 1288 CA THR B 6 -1.268 -8.098 2.016 1.00 0.00 C ATOM 1289 C THR B 6 -1.818 -6.761 2.495 1.00 0.00 C ATOM 1290 O THR B 6 -2.102 -6.589 3.679 1.00 0.00 O ATOM 1291 CB THR B 6 -2.334 -9.177 2.293 1.00 0.00 C ATOM 1292 OG1 THR B 6 -2.488 -9.362 3.705 1.00 0.00 O ATOM 1293 CG2 THR B 6 -1.967 -10.499 1.640 1.00 0.00 C ATOM 0 H THR B 6 0.106 -7.977 3.595 1.00 0.00 H new ATOM 0 HA THR B 6 -1.058 -8.060 0.947 1.00 0.00 H new ATOM 0 HB THR B 6 -3.276 -8.835 1.864 1.00 0.00 H new ATOM 0 HG1 THR B 6 -3.060 -10.140 3.873 1.00 0.00 H new ATOM 0 HG21 THR B 6 -2.739 -11.238 1.855 1.00 0.00 H new ATOM 0 HG22 THR B 6 -1.886 -10.362 0.562 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.012 -10.847 2.034 1.00 0.00 H new ATOM 1301 N ALA B 7 -1.984 -5.823 1.571 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.519 -4.511 1.913 1.00 0.00 C ATOM 1303 C ALA B 7 -3.988 -4.414 1.531 1.00 0.00 C ATOM 1304 O ALA B 7 -4.364 -4.689 0.392 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.725 -3.406 1.234 1.00 0.00 C ATOM 0 H ALA B 7 -1.757 -5.945 0.584 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.430 -4.384 2.992 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -2.144 -2.437 1.505 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.685 -3.454 1.557 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.776 -3.533 0.153 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.817 -4.018 2.488 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.245 -3.881 2.244 1.00 0.00 C ATOM 1313 C ARG B 8 -6.514 -2.654 1.383 1.00 0.00 C ATOM 1314 O ARG B 8 -6.047 -1.559 1.690 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.995 -3.787 3.570 1.00 0.00 C ATOM 1316 CG ARG B 8 -6.625 -4.898 4.538 1.00 0.00 C ATOM 1317 CD ARG B 8 -7.536 -4.913 5.753 1.00 0.00 C ATOM 1318 NE ARG B 8 -7.147 -5.936 6.721 1.00 0.00 N ATOM 1319 CZ ARG B 8 -5.985 -5.940 7.371 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -5.102 -4.971 7.171 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -5.709 -6.915 8.225 1.00 0.00 N ATOM 0 H ARG B 8 -4.525 -3.787 3.438 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.601 -4.761 1.708 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.784 -2.823 4.033 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -8.067 -3.821 3.378 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.684 -5.859 4.028 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.591 -4.771 4.860 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -7.515 -3.934 6.233 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.563 -5.090 5.433 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.805 -6.692 6.910 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -5.311 -4.217 6.516 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -4.213 -4.979 7.672 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.386 -7.661 8.384 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.819 -6.919 8.724 1.00 0.00 H new