USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 57 ASN : amide:sc= -0.362 K(o=-0.43,f=-3.1!) USER MOD Set 1.2: A 59 LYS NZ :NH3+ -169:sc= -0.0733 (180deg=-0.232) USER MOD Set 2.1: A 18 HIS : no HD1:sc= -51.4! C(o=-58!,f=-52!) USER MOD Set 2.2: A 37 CYS SG : rot 180:sc= -6.99! USER MOD Single : A 14 THR OG1 : rot -94:sc= -0.147! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -113:sc= -1.74! (180deg=-4.02!) USER MOD Single : A 50 SER OG : rot -34:sc= 1.05 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= -0.0404 USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -6.971 -1.279 0.754 1.00 0.00 N ATOM 145 CA ARG A 12 -6.682 -2.623 0.268 1.00 0.00 C ATOM 146 C ARG A 12 -7.520 -3.652 1.020 1.00 0.00 C ATOM 147 O ARG A 12 -8.436 -3.290 1.759 1.00 0.00 O ATOM 148 CB ARG A 12 -5.190 -2.929 0.413 1.00 0.00 C ATOM 149 CG ARG A 12 -4.381 -2.562 -0.820 1.00 0.00 C ATOM 150 CD ARG A 12 -3.051 -1.929 -0.446 1.00 0.00 C ATOM 151 NE ARG A 12 -3.224 -0.650 0.240 1.00 0.00 N ATOM 152 CZ ARG A 12 -3.386 0.515 -0.385 1.00 0.00 C ATOM 153 NH1 ARG A 12 -3.411 0.568 -1.711 1.00 0.00 N ATOM 154 NH2 ARG A 12 -3.527 1.629 0.318 1.00 0.00 N ATOM 0 HA ARG A 12 -6.943 -2.677 -0.789 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.796 -2.387 1.273 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.062 -3.991 0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.204 -3.455 -1.419 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.953 -1.871 -1.439 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.493 -2.611 0.195 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.455 -1.779 -1.347 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.220 -0.650 1.260 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.306 -0.287 -2.258 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.535 1.463 -2.183 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.511 1.594 1.337 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.651 2.521 -0.160 1.00 0.00 H new ATOM 168 N VAL A 13 -7.226 -4.935 0.821 1.00 0.00 N ATOM 169 CA VAL A 13 -7.987 -5.990 1.483 1.00 0.00 C ATOM 170 C VAL A 13 -7.099 -7.106 2.034 1.00 0.00 C ATOM 171 O VAL A 13 -7.434 -7.707 3.052 1.00 0.00 O ATOM 172 CB VAL A 13 -9.023 -6.615 0.524 1.00 0.00 C ATOM 173 CG1 VAL A 13 -10.120 -7.320 1.307 1.00 0.00 C ATOM 174 CG2 VAL A 13 -9.617 -5.557 -0.399 1.00 0.00 C ATOM 0 H VAL A 13 -6.476 -5.266 0.214 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.492 -5.507 2.320 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.512 -7.354 -0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.840 -7.754 0.614 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.682 -8.110 1.917 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.625 -6.602 1.953 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.344 -6.022 -1.065 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.110 -4.789 0.197 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.822 -5.102 -0.990 1.00 0.00 H new ATOM 184 N THR A 14 -5.977 -7.377 1.357 1.00 0.00 N ATOM 185 CA THR A 14 -5.027 -8.433 1.762 1.00 0.00 C ATOM 186 C THR A 14 -4.199 -8.870 0.554 1.00 0.00 C ATOM 187 O THR A 14 -3.982 -8.083 -0.367 1.00 0.00 O ATOM 188 CB THR A 14 -5.761 -9.644 2.371 1.00 0.00 C ATOM 189 OG1 THR A 14 -7.085 -9.747 1.874 1.00 0.00 O ATOM 190 CG2 THR A 14 -5.834 -9.607 3.880 1.00 0.00 C ATOM 0 H THR A 14 -5.698 -6.875 0.514 1.00 0.00 H new ATOM 0 HA THR A 14 -4.367 -8.025 2.527 1.00 0.00 H new ATOM 0 HB THR A 14 -5.168 -10.509 2.074 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.701 -9.299 2.490 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.363 -10.489 4.240 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.825 -9.595 4.293 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.366 -8.710 4.197 1.00 0.00 H new ATOM 198 N CYS A 15 -3.745 -10.123 0.544 1.00 0.00 N ATOM 199 CA CYS A 15 -2.962 -10.626 -0.571 1.00 0.00 C ATOM 200 C CYS A 15 -3.807 -11.453 -1.540 1.00 0.00 C ATOM 201 O CYS A 15 -4.594 -12.303 -1.119 1.00 0.00 O ATOM 202 CB CYS A 15 -1.803 -11.475 -0.068 1.00 0.00 C ATOM 203 SG CYS A 15 -0.321 -11.336 -1.123 1.00 0.00 S ATOM 0 H CYS A 15 -3.907 -10.799 1.291 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.580 -9.757 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.550 -11.173 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.115 -12.518 -0.022 1.00 0.00 H new ATOM 208 N PRO A 16 -3.615 -11.242 -2.865 1.00 0.00 N ATOM 209 CA PRO A 16 -4.324 -11.995 -3.919 1.00 0.00 C ATOM 210 C PRO A 16 -3.740 -13.395 -4.060 1.00 0.00 C ATOM 211 O PRO A 16 -3.714 -13.987 -5.139 1.00 0.00 O ATOM 212 CB PRO A 16 -4.031 -11.176 -5.169 1.00 0.00 C ATOM 213 CG PRO A 16 -2.681 -10.618 -4.907 1.00 0.00 C ATOM 214 CD PRO A 16 -2.657 -10.285 -3.442 1.00 0.00 C ATOM 0 HA PRO A 16 -5.387 -12.125 -3.718 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.043 -11.795 -6.066 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.770 -10.388 -5.315 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.904 -11.340 -5.157 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.499 -9.731 -5.513 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.661 -10.407 -3.017 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.958 -9.254 -3.258 1.00 0.00 H new ATOM 222 N ASN A 17 -3.287 -13.887 -2.945 1.00 0.00 N ATOM 223 CA ASN A 17 -2.688 -15.199 -2.805 1.00 0.00 C ATOM 224 C ASN A 17 -2.871 -15.614 -1.357 1.00 0.00 C ATOM 225 O ASN A 17 -3.129 -16.778 -1.049 1.00 0.00 O ATOM 226 CB ASN A 17 -1.206 -15.172 -3.186 1.00 0.00 C ATOM 227 CG ASN A 17 -0.813 -16.350 -4.056 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.110 -16.383 -5.249 1.00 0.00 O ATOM 229 ND2 ASN A 17 -0.139 -17.328 -3.458 1.00 0.00 N ATOM 0 H ASN A 17 -3.322 -13.370 -2.066 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.166 -15.914 -3.475 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.986 -14.244 -3.714 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.600 -15.175 -2.280 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.153 -18.147 -3.992 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.086 -17.259 -2.466 1.00 0.00 H new ATOM 236 N HIS A 18 -2.827 -14.622 -0.477 1.00 0.00 N ATOM 237 CA HIS A 18 -3.076 -14.857 0.917 1.00 0.00 C ATOM 238 C HIS A 18 -3.991 -13.804 1.499 1.00 0.00 C ATOM 239 O HIS A 18 -3.537 -12.815 2.075 1.00 0.00 O ATOM 240 CB HIS A 18 -1.821 -14.928 1.753 1.00 0.00 C ATOM 241 CG HIS A 18 -0.647 -14.304 1.155 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.291 -14.495 -0.131 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.203 -13.426 1.715 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.748 -13.744 -0.347 1.00 0.00 C ATOM 245 NE2 HIS A 18 1.098 -13.078 0.751 1.00 0.00 N ATOM 0 H HIS A 18 -2.620 -13.652 -0.715 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.556 -15.835 0.956 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.016 -14.454 2.715 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.595 -15.975 1.954 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.180 -13.066 2.733 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.261 -13.670 -1.295 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.883 -12.434 0.850 1.00 0.00 H new ATOM 253 N PRO A 19 -5.307 -14.030 1.397 1.00 0.00 N ATOM 254 CA PRO A 19 -6.298 -13.120 1.963 1.00 0.00 C ATOM 255 C PRO A 19 -6.191 -13.064 3.489 1.00 0.00 C ATOM 256 O PRO A 19 -6.923 -12.322 4.144 1.00 0.00 O ATOM 257 CB PRO A 19 -7.637 -13.733 1.538 1.00 0.00 C ATOM 258 CG PRO A 19 -7.335 -15.170 1.273 1.00 0.00 C ATOM 259 CD PRO A 19 -5.928 -15.205 0.759 1.00 0.00 C ATOM 0 HA PRO A 19 -6.168 -12.094 1.618 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.387 -13.625 2.321 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.032 -13.242 0.649 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.434 -15.764 2.182 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.028 -15.587 0.542 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.421 -16.129 1.037 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.895 -15.137 -0.328 1.00 0.00 H new ATOM 267 N ASP A 20 -5.268 -13.857 4.047 1.00 0.00 N ATOM 268 CA ASP A 20 -5.055 -13.900 5.486 1.00 0.00 C ATOM 269 C ASP A 20 -3.694 -13.312 5.859 1.00 0.00 C ATOM 270 O ASP A 20 -3.524 -12.778 6.955 1.00 0.00 O ATOM 271 CB ASP A 20 -5.157 -15.339 5.994 1.00 0.00 C ATOM 272 CG ASP A 20 -6.489 -15.979 5.657 1.00 0.00 C ATOM 273 OD1 ASP A 20 -6.627 -16.500 4.529 1.00 0.00 O ATOM 274 OD2 ASP A 20 -7.393 -15.959 6.517 1.00 0.00 O ATOM 0 H ASP A 20 -4.658 -14.478 3.515 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.830 -13.297 5.958 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.352 -15.932 5.560 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.015 -15.351 7.075 1.00 0.00 H new ATOM 279 N ALA A 21 -2.724 -13.397 4.943 1.00 0.00 N ATOM 280 CA ALA A 21 -1.395 -12.846 5.210 1.00 0.00 C ATOM 281 C ALA A 21 -1.283 -11.415 4.682 1.00 0.00 C ATOM 282 O ALA A 21 -0.594 -11.119 3.707 1.00 0.00 O ATOM 283 CB ALA A 21 -0.284 -13.743 4.693 1.00 0.00 C ATOM 0 H ALA A 21 -2.832 -13.834 4.027 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.266 -12.807 6.292 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.682 -13.290 4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.348 -14.718 5.177 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.388 -13.866 3.615 1.00 0.00 H new ATOM 289 N ILE A 22 -2.077 -10.602 5.351 1.00 0.00 N ATOM 290 CA ILE A 22 -2.238 -9.169 5.067 1.00 0.00 C ATOM 291 C ILE A 22 -0.887 -8.484 4.751 1.00 0.00 C ATOM 292 O ILE A 22 -0.109 -8.217 5.666 1.00 0.00 O ATOM 293 CB ILE A 22 -2.880 -8.411 6.258 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.519 -9.368 7.275 1.00 0.00 C ATOM 295 CG2 ILE A 22 -3.906 -7.414 5.752 1.00 0.00 C ATOM 296 CD1 ILE A 22 -4.765 -10.065 6.767 1.00 0.00 C ATOM 0 H ILE A 22 -2.650 -10.919 6.133 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.892 -9.119 4.196 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.083 -7.876 6.774 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.785 -10.121 7.561 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.770 -8.809 8.177 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.350 -6.888 6.597 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.420 -6.695 5.092 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.686 -7.942 5.203 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.156 -10.723 7.543 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.518 -9.321 6.509 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.518 -10.653 5.883 1.00 0.00 H new ATOM 308 N LEU A 23 -0.608 -8.179 3.468 1.00 0.00 N ATOM 309 CA LEU A 23 0.647 -7.499 3.071 1.00 0.00 C ATOM 310 C LEU A 23 1.018 -6.367 4.038 1.00 0.00 C ATOM 311 O LEU A 23 0.147 -5.661 4.537 1.00 0.00 O ATOM 312 CB LEU A 23 0.489 -6.881 1.682 1.00 0.00 C ATOM 313 CG LEU A 23 0.638 -7.833 0.507 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.711 -8.415 0.119 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.280 -7.114 -0.673 1.00 0.00 C ATOM 0 H LEU A 23 -1.231 -8.391 2.689 1.00 0.00 H new ATOM 0 HA LEU A 23 1.432 -8.255 3.083 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.495 -6.415 1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.226 -6.085 1.575 1.00 0.00 H new ATOM 0 HG LEU A 23 1.288 -8.657 0.802 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.585 -9.094 -0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.129 -8.960 0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.388 -7.608 -0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.382 -7.806 -1.509 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.653 -6.274 -0.972 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.265 -6.747 -0.384 1.00 0.00 H new ATOM 327 N VAL A 24 2.297 -6.137 4.298 1.00 0.00 N ATOM 328 CA VAL A 24 2.660 -5.049 5.182 1.00 0.00 C ATOM 329 C VAL A 24 3.124 -3.868 4.371 1.00 0.00 C ATOM 330 O VAL A 24 3.675 -4.030 3.290 1.00 0.00 O ATOM 331 CB VAL A 24 3.748 -5.465 6.168 1.00 0.00 C ATOM 332 CG1 VAL A 24 3.979 -4.380 7.209 1.00 0.00 C ATOM 333 CG2 VAL A 24 3.343 -6.777 6.816 1.00 0.00 C ATOM 0 H VAL A 24 3.078 -6.674 3.920 1.00 0.00 H new ATOM 0 HA VAL A 24 1.777 -4.774 5.759 1.00 0.00 H new ATOM 0 HB VAL A 24 4.691 -5.604 5.639 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.759 -4.699 7.901 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.288 -3.460 6.713 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.056 -4.202 7.760 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.112 -7.086 7.524 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.397 -6.646 7.342 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.228 -7.542 6.048 1.00 0.00 H new ATOM 343 N GLU A 25 2.877 -2.691 4.894 1.00 0.00 N ATOM 344 CA GLU A 25 3.236 -1.474 4.216 1.00 0.00 C ATOM 345 C GLU A 25 4.716 -1.242 4.253 1.00 0.00 C ATOM 346 O GLU A 25 5.215 -0.670 5.212 1.00 0.00 O ATOM 347 CB GLU A 25 2.502 -0.286 4.841 1.00 0.00 C ATOM 348 CG GLU A 25 1.239 0.106 4.093 1.00 0.00 C ATOM 349 CD GLU A 25 0.817 1.535 4.369 1.00 0.00 C ATOM 350 OE1 GLU A 25 1.571 2.460 3.997 1.00 0.00 O ATOM 351 OE2 GLU A 25 -0.268 1.731 4.957 1.00 0.00 O ATOM 0 H GLU A 25 2.424 -2.553 5.797 1.00 0.00 H new ATOM 0 HA GLU A 25 2.938 -1.573 3.172 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.244 -0.530 5.872 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.176 0.570 4.875 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.401 -0.021 3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.430 -0.568 4.375 1.00 0.00 H new ATOM 358 N ASP A 26 5.414 -1.691 3.202 1.00 0.00 N ATOM 359 CA ASP A 26 6.856 -1.518 3.108 1.00 0.00 C ATOM 360 C ASP A 26 7.547 -2.634 2.297 1.00 0.00 C ATOM 361 O ASP A 26 6.899 -3.385 1.572 1.00 0.00 O ATOM 362 CB ASP A 26 7.446 -1.468 4.501 1.00 0.00 C ATOM 363 CG ASP A 26 6.970 -2.615 5.365 1.00 0.00 C ATOM 364 OD1 ASP A 26 6.402 -3.582 4.813 1.00 0.00 O ATOM 365 OD2 ASP A 26 7.161 -2.550 6.597 1.00 0.00 O ATOM 0 H ASP A 26 4.996 -2.176 2.408 1.00 0.00 H new ATOM 0 HA ASP A 26 7.033 -0.583 2.577 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.534 -1.493 4.434 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.177 -0.523 4.974 1.00 0.00 H new ATOM 370 N TYR A 27 8.878 -2.740 2.468 1.00 0.00 N ATOM 371 CA TYR A 27 9.705 -3.757 1.816 1.00 0.00 C ATOM 372 C TYR A 27 10.224 -3.295 0.477 1.00 0.00 C ATOM 373 O TYR A 27 9.649 -2.411 -0.154 1.00 0.00 O ATOM 374 CB TYR A 27 8.973 -5.082 1.650 1.00 0.00 C ATOM 375 CG TYR A 27 9.858 -6.189 1.121 1.00 0.00 C ATOM 376 CD1 TYR A 27 10.763 -6.838 1.953 1.00 0.00 C ATOM 377 CD2 TYR A 27 9.784 -6.588 -0.207 1.00 0.00 C ATOM 378 CE1 TYR A 27 11.570 -7.853 1.473 1.00 0.00 C ATOM 379 CE2 TYR A 27 10.588 -7.602 -0.693 1.00 0.00 C ATOM 380 CZ TYR A 27 11.478 -8.231 0.149 1.00 0.00 C ATOM 381 OH TYR A 27 12.278 -9.242 -0.330 1.00 0.00 O ATOM 0 H TYR A 27 9.410 -2.112 3.071 1.00 0.00 H new ATOM 0 HA TYR A 27 10.553 -3.915 2.482 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.560 -5.384 2.612 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.132 -4.942 0.971 1.00 0.00 H new ATOM 0 HD1 TYR A 27 10.837 -6.545 2.990 1.00 0.00 H new ATOM 0 HD2 TYR A 27 9.087 -6.098 -0.871 1.00 0.00 H new ATOM 0 HE1 TYR A 27 12.269 -8.348 2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.519 -7.900 -1.729 1.00 0.00 H new ATOM 0 HH TYR A 27 12.089 -9.386 -1.281 1.00 0.00 H new ATOM 391 N ARG A 28 11.332 -3.906 0.068 1.00 0.00 N ATOM 392 CA ARG A 28 12.000 -3.593 -1.193 1.00 0.00 C ATOM 393 C ARG A 28 11.117 -2.788 -2.134 1.00 0.00 C ATOM 394 O ARG A 28 10.459 -3.348 -3.010 1.00 0.00 O ATOM 395 CB ARG A 28 12.453 -4.882 -1.881 1.00 0.00 C ATOM 396 CG ARG A 28 13.963 -5.030 -1.935 1.00 0.00 C ATOM 397 CD ARG A 28 14.578 -4.102 -2.972 1.00 0.00 C ATOM 398 NE ARG A 28 15.454 -3.104 -2.361 1.00 0.00 N ATOM 399 CZ ARG A 28 15.647 -1.881 -2.851 1.00 0.00 C ATOM 400 NH1 ARG A 28 15.041 -1.497 -3.968 1.00 0.00 N ATOM 401 NH2 ARG A 28 16.455 -1.037 -2.223 1.00 0.00 N ATOM 0 H ARG A 28 11.796 -4.638 0.606 1.00 0.00 H new ATOM 0 HA ARG A 28 12.866 -2.977 -0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.029 -5.736 -1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.055 -4.904 -2.896 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.386 -4.813 -0.954 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.220 -6.063 -2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.145 -4.690 -3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.785 -3.599 -3.524 1.00 0.00 H new ATOM 0 HE ARG A 28 15.948 -3.360 -1.506 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.421 -2.141 -4.459 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.195 -0.558 -4.335 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.927 -1.325 -1.366 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.604 -0.100 -2.597 1.00 0.00 H new ATOM 415 N ALA A 29 11.132 -1.466 -1.946 1.00 0.00 N ATOM 416 CA ALA A 29 10.360 -0.522 -2.767 1.00 0.00 C ATOM 417 C ALA A 29 9.574 0.444 -1.893 1.00 0.00 C ATOM 418 O ALA A 29 9.067 1.456 -2.373 1.00 0.00 O ATOM 419 CB ALA A 29 9.408 -1.235 -3.724 1.00 0.00 C ATOM 0 H ALA A 29 11.683 -1.015 -1.216 1.00 0.00 H new ATOM 0 HA ALA A 29 11.083 0.036 -3.362 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.860 -0.497 -4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 29 9.979 -1.877 -4.394 1.00 0.00 H new ATOM 0 HB3 ALA A 29 8.704 -1.841 -3.153 1.00 0.00 H new ATOM 425 N GLY A 30 9.464 0.118 -0.610 1.00 0.00 N ATOM 426 CA GLY A 30 8.720 0.965 0.298 1.00 0.00 C ATOM 427 C GLY A 30 7.224 0.815 0.114 1.00 0.00 C ATOM 428 O GLY A 30 6.442 1.514 0.758 1.00 0.00 O ATOM 0 H GLY A 30 9.875 -0.714 -0.186 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.986 0.717 1.326 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.003 2.005 0.138 1.00 0.00 H new ATOM 432 N ASP A 31 6.820 -0.098 -0.771 1.00 0.00 N ATOM 433 CA ASP A 31 5.407 -0.320 -1.024 1.00 0.00 C ATOM 434 C ASP A 31 4.809 -1.217 0.065 1.00 0.00 C ATOM 435 O ASP A 31 4.636 -0.749 1.193 1.00 0.00 O ATOM 436 CB ASP A 31 5.171 -0.873 -2.435 1.00 0.00 C ATOM 437 CG ASP A 31 6.251 -0.462 -3.424 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.919 0.564 -3.182 1.00 0.00 O ATOM 439 OD2 ASP A 31 6.419 -1.160 -4.445 1.00 0.00 O ATOM 0 H ASP A 31 7.449 -0.687 -1.317 1.00 0.00 H new ATOM 0 HA ASP A 31 4.889 0.638 -0.982 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.123 -1.961 -2.389 1.00 0.00 H new ATOM 0 HB3 ASP A 31 4.203 -0.526 -2.798 1.00 0.00 H new ATOM 444 N MET A 32 4.488 -2.496 -0.208 1.00 0.00 N ATOM 445 CA MET A 32 3.920 -3.395 0.784 1.00 0.00 C ATOM 446 C MET A 32 4.469 -4.792 0.484 1.00 0.00 C ATOM 447 O MET A 32 4.783 -5.093 -0.653 1.00 0.00 O ATOM 448 CB MET A 32 2.393 -3.431 0.670 1.00 0.00 C ATOM 449 CG MET A 32 1.679 -2.329 1.429 1.00 0.00 C ATOM 450 SD MET A 32 -0.013 -2.081 0.865 1.00 0.00 S ATOM 451 CE MET A 32 -0.868 -3.328 1.826 1.00 0.00 C ATOM 0 H MET A 32 4.619 -2.924 -1.125 1.00 0.00 H new ATOM 0 HA MET A 32 4.181 -3.060 1.788 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.118 -3.366 -0.383 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.037 -4.395 1.034 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.672 -2.571 2.492 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.235 -1.398 1.318 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.251 -4.101 1.160 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.176 -3.774 2.541 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.698 -2.868 2.363 1.00 0.00 H new ATOM 461 N ILE A 33 4.625 -5.615 1.490 1.00 0.00 N ATOM 462 CA ILE A 33 5.179 -6.955 1.312 1.00 0.00 C ATOM 463 C ILE A 33 4.244 -8.015 1.836 1.00 0.00 C ATOM 464 O ILE A 33 3.790 -7.971 2.981 1.00 0.00 O ATOM 465 CB ILE A 33 6.537 -7.035 2.041 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.494 -7.977 1.317 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.366 -7.451 3.495 1.00 0.00 C ATOM 468 CD1 ILE A 33 7.029 -9.406 1.311 1.00 0.00 C ATOM 0 H ILE A 33 4.377 -5.388 2.453 1.00 0.00 H new ATOM 0 HA ILE A 33 5.314 -7.139 0.246 1.00 0.00 H new ATOM 0 HB ILE A 33 6.972 -6.036 2.031 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.618 -7.638 0.288 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.474 -7.923 1.791 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.342 -7.497 3.977 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.740 -6.722 4.011 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.893 -8.432 3.540 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.755 -10.023 0.781 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.932 -9.761 2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.063 -9.472 0.811 1.00 0.00 H new ATOM 480 N CYS A 34 3.974 -8.966 0.978 1.00 0.00 N ATOM 481 CA CYS A 34 3.122 -10.074 1.286 1.00 0.00 C ATOM 482 C CYS A 34 3.959 -11.205 1.857 1.00 0.00 C ATOM 483 O CYS A 34 4.505 -11.991 1.103 1.00 0.00 O ATOM 484 CB CYS A 34 2.498 -10.471 -0.012 1.00 0.00 C ATOM 485 SG CYS A 34 0.867 -11.186 0.106 1.00 0.00 S ATOM 0 H CYS A 34 4.350 -8.987 0.030 1.00 0.00 H new ATOM 0 HA CYS A 34 2.361 -9.827 2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.444 -9.591 -0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.154 -11.187 -0.507 1.00 0.00 H new ATOM 490 N PRO A 35 4.072 -11.301 3.196 1.00 0.00 N ATOM 491 CA PRO A 35 4.876 -12.334 3.873 1.00 0.00 C ATOM 492 C PRO A 35 4.641 -13.757 3.380 1.00 0.00 C ATOM 493 O PRO A 35 5.379 -14.664 3.744 1.00 0.00 O ATOM 494 CB PRO A 35 4.449 -12.215 5.347 1.00 0.00 C ATOM 495 CG PRO A 35 3.247 -11.332 5.343 1.00 0.00 C ATOM 496 CD PRO A 35 3.427 -10.417 4.171 1.00 0.00 C ATOM 0 HA PRO A 35 5.936 -12.165 3.683 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.216 -13.193 5.768 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.248 -11.788 5.954 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.331 -11.916 5.248 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.171 -10.768 6.273 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.476 -10.030 3.805 1.00 0.00 H new ATOM 0 HD3 PRO A 35 4.049 -9.556 4.416 1.00 0.00 H new ATOM 504 N GLU A 36 3.679 -13.940 2.507 1.00 0.00 N ATOM 505 CA GLU A 36 3.428 -15.266 1.959 1.00 0.00 C ATOM 506 C GLU A 36 4.076 -15.410 0.608 1.00 0.00 C ATOM 507 O GLU A 36 5.004 -16.196 0.450 1.00 0.00 O ATOM 508 CB GLU A 36 1.948 -15.570 1.889 1.00 0.00 C ATOM 509 CG GLU A 36 1.381 -16.304 3.101 1.00 0.00 C ATOM 510 CD GLU A 36 2.389 -17.194 3.798 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.169 -16.666 4.617 1.00 0.00 O ATOM 512 OE2 GLU A 36 2.399 -18.414 3.526 1.00 0.00 O ATOM 0 H GLU A 36 3.062 -13.205 2.161 1.00 0.00 H new ATOM 0 HA GLU A 36 3.875 -15.996 2.634 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.406 -14.633 1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.757 -16.169 0.999 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.001 -15.572 3.814 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.532 -16.910 2.784 1.00 0.00 H new ATOM 519 N CYS A 37 3.680 -14.593 -0.350 1.00 0.00 N ATOM 520 CA CYS A 37 4.350 -14.654 -1.622 1.00 0.00 C ATOM 521 C CYS A 37 5.497 -13.684 -1.550 1.00 0.00 C ATOM 522 O CYS A 37 6.523 -13.875 -2.170 1.00 0.00 O ATOM 523 CB CYS A 37 3.446 -14.430 -2.844 1.00 0.00 C ATOM 524 SG CYS A 37 2.369 -12.989 -2.783 1.00 0.00 S ATOM 0 H CYS A 37 2.928 -13.908 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 37 4.706 -15.671 -1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.079 -14.347 -3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.825 -15.316 -2.978 1.00 0.00 H new ATOM 0 HG CYS A 37 1.668 -12.925 -3.876 1.00 0.00 H new ATOM 529 N GLY A 38 5.291 -12.647 -0.754 1.00 0.00 N ATOM 530 CA GLY A 38 6.286 -11.628 -0.529 1.00 0.00 C ATOM 531 C GLY A 38 6.345 -10.625 -1.647 1.00 0.00 C ATOM 532 O GLY A 38 7.396 -10.058 -1.945 1.00 0.00 O ATOM 0 H GLY A 38 4.420 -12.494 -0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.068 -11.112 0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.263 -12.098 -0.414 1.00 0.00 H new ATOM 536 N LEU A 39 5.198 -10.418 -2.264 1.00 0.00 N ATOM 537 CA LEU A 39 5.085 -9.488 -3.360 1.00 0.00 C ATOM 538 C LEU A 39 5.365 -8.102 -2.844 1.00 0.00 C ATOM 539 O LEU A 39 5.976 -7.946 -1.775 1.00 0.00 O ATOM 540 CB LEU A 39 3.701 -9.559 -4.005 1.00 0.00 C ATOM 541 CG LEU A 39 2.595 -8.853 -3.223 1.00 0.00 C ATOM 542 CD1 LEU A 39 2.028 -7.680 -4.002 1.00 0.00 C ATOM 543 CD2 LEU A 39 1.503 -9.830 -2.873 1.00 0.00 C ATOM 0 H LEU A 39 4.327 -10.888 -2.019 1.00 0.00 H new ATOM 0 HA LEU A 39 5.811 -9.748 -4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.757 -9.123 -5.002 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.427 -10.607 -4.130 1.00 0.00 H new ATOM 0 HG LEU A 39 3.029 -8.461 -2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.243 -7.200 -3.417 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.821 -6.960 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.612 -8.036 -4.944 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.720 -9.316 -2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.083 -10.249 -3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.915 -10.633 -2.262 1.00 0.00 H new ATOM 555 N VAL A 40 4.854 -7.093 -3.530 1.00 0.00 N ATOM 556 CA VAL A 40 4.997 -5.726 -3.120 1.00 0.00 C ATOM 557 C VAL A 40 3.794 -4.990 -3.721 1.00 0.00 C ATOM 558 O VAL A 40 3.341 -5.371 -4.799 1.00 0.00 O ATOM 559 CB VAL A 40 6.331 -5.137 -3.638 1.00 0.00 C ATOM 560 CG1 VAL A 40 6.368 -3.630 -3.487 1.00 0.00 C ATOM 561 CG2 VAL A 40 7.514 -5.766 -2.915 1.00 0.00 C ATOM 0 H VAL A 40 4.325 -7.212 -4.394 1.00 0.00 H new ATOM 0 HA VAL A 40 5.021 -5.627 -2.035 1.00 0.00 H new ATOM 0 HB VAL A 40 6.402 -5.372 -4.700 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.319 -3.250 -3.861 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.551 -3.187 -4.057 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.261 -3.367 -2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.442 -5.338 -3.294 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.434 -5.569 -1.846 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.515 -6.842 -3.086 1.00 0.00 H new ATOM 571 N VAL A 41 3.284 -3.942 -3.088 1.00 0.00 N ATOM 572 CA VAL A 41 2.152 -3.191 -3.643 1.00 0.00 C ATOM 573 C VAL A 41 2.233 -1.752 -3.167 1.00 0.00 C ATOM 574 O VAL A 41 2.568 -1.498 -2.009 1.00 0.00 O ATOM 575 CB VAL A 41 0.774 -3.748 -3.207 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.342 -2.779 -3.577 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.503 -5.112 -3.816 1.00 0.00 C ATOM 0 H VAL A 41 3.629 -3.590 -2.195 1.00 0.00 H new ATOM 0 HA VAL A 41 2.224 -3.276 -4.727 1.00 0.00 H new ATOM 0 HB VAL A 41 0.799 -3.862 -2.123 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.301 -3.191 -3.261 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.175 -1.824 -3.078 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.350 -2.628 -4.656 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.473 -5.470 -3.487 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.513 -5.034 -4.903 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.274 -5.813 -3.496 1.00 0.00 H new ATOM 587 N GLY A 42 1.912 -0.813 -4.041 1.00 0.00 N ATOM 588 CA GLY A 42 1.954 0.582 -3.659 1.00 0.00 C ATOM 589 C GLY A 42 2.909 1.392 -4.504 1.00 0.00 C ATOM 590 O GLY A 42 3.388 2.445 -4.084 1.00 0.00 O ATOM 0 H GLY A 42 1.624 -0.990 -5.004 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.954 1.007 -3.741 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.248 0.659 -2.612 1.00 0.00 H new ATOM 594 N ASP A 43 3.177 0.881 -5.690 1.00 0.00 N ATOM 595 CA ASP A 43 4.070 1.500 -6.658 1.00 0.00 C ATOM 596 C ASP A 43 4.144 3.023 -6.524 1.00 0.00 C ATOM 597 O ASP A 43 5.220 3.611 -6.649 1.00 0.00 O ATOM 598 CB ASP A 43 3.557 1.123 -8.032 1.00 0.00 C ATOM 599 CG ASP A 43 4.510 0.216 -8.786 1.00 0.00 C ATOM 600 OD1 ASP A 43 4.828 -0.874 -8.265 1.00 0.00 O ATOM 601 OD2 ASP A 43 4.937 0.595 -9.897 1.00 0.00 O ATOM 0 H ASP A 43 2.772 0.004 -6.017 1.00 0.00 H new ATOM 0 HA ASP A 43 5.084 1.140 -6.485 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.592 0.625 -7.931 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.389 2.029 -8.613 1.00 0.00 H new ATOM 606 N ARG A 44 3.003 3.658 -6.278 1.00 0.00 N ATOM 607 CA ARG A 44 2.954 5.112 -6.143 1.00 0.00 C ATOM 608 C ARG A 44 3.278 5.562 -4.718 1.00 0.00 C ATOM 609 O ARG A 44 2.613 6.443 -4.172 1.00 0.00 O ATOM 610 CB ARG A 44 1.574 5.633 -6.553 1.00 0.00 C ATOM 611 CG ARG A 44 1.617 6.992 -7.231 1.00 0.00 C ATOM 612 CD ARG A 44 0.964 6.955 -8.605 1.00 0.00 C ATOM 613 NE ARG A 44 0.866 8.285 -9.201 1.00 0.00 N ATOM 614 CZ ARG A 44 1.905 8.951 -9.702 1.00 0.00 C ATOM 615 NH1 ARG A 44 3.116 8.411 -9.688 1.00 0.00 N ATOM 616 NH2 ARG A 44 1.728 10.159 -10.218 1.00 0.00 N ATOM 0 H ARG A 44 2.102 3.192 -6.168 1.00 0.00 H new ATOM 0 HA ARG A 44 3.713 5.529 -6.805 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.108 4.914 -7.227 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.941 5.697 -5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.109 7.727 -6.606 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.653 7.318 -7.329 1.00 0.00 H new ATOM 0 HD2 ARG A 44 1.541 6.305 -9.263 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.032 6.521 -8.521 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.051 8.730 -9.236 1.00 0.00 H new ATOM 0 HH11 ARG A 44 3.255 7.481 -9.292 1.00 0.00 H new ATOM 0 HH12 ARG A 44 3.908 8.925 -10.073 1.00 0.00 H new ATOM 0 HH21 ARG A 44 0.798 10.577 -10.231 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.522 10.671 -10.602 1.00 0.00 H new ATOM 630 N VAL A 45 4.309 4.962 -4.123 1.00 0.00 N ATOM 631 CA VAL A 45 4.732 5.309 -2.765 1.00 0.00 C ATOM 632 C VAL A 45 3.532 5.446 -1.824 1.00 0.00 C ATOM 633 O VAL A 45 2.423 5.030 -2.157 1.00 0.00 O ATOM 634 CB VAL A 45 5.551 6.621 -2.737 1.00 0.00 C ATOM 635 CG1 VAL A 45 6.723 6.498 -1.776 1.00 0.00 C ATOM 636 CG2 VAL A 45 6.043 6.992 -4.131 1.00 0.00 C ATOM 0 H VAL A 45 4.869 4.231 -4.561 1.00 0.00 H new ATOM 0 HA VAL A 45 5.366 4.492 -2.421 1.00 0.00 H new ATOM 0 HB VAL A 45 4.895 7.418 -2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.288 7.430 -1.770 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.351 6.292 -0.772 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.372 5.683 -2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.615 7.918 -4.080 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.677 6.194 -4.517 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.189 7.129 -4.794 1.00 0.00 H new ATOM 646 N ILE A 46 3.763 6.033 -0.653 1.00 0.00 N ATOM 647 CA ILE A 46 2.701 6.224 0.328 1.00 0.00 C ATOM 648 C ILE A 46 3.046 7.352 1.297 1.00 0.00 C ATOM 649 O ILE A 46 2.209 8.204 1.596 1.00 0.00 O ATOM 650 CB ILE A 46 2.433 4.931 1.127 1.00 0.00 C ATOM 651 CG1 ILE A 46 1.227 5.118 2.052 1.00 0.00 C ATOM 652 CG2 ILE A 46 3.665 4.529 1.925 1.00 0.00 C ATOM 653 CD1 ILE A 46 -0.096 5.151 1.319 1.00 0.00 C ATOM 0 H ILE A 46 4.675 6.384 -0.361 1.00 0.00 H new ATOM 0 HA ILE A 46 1.800 6.489 -0.226 1.00 0.00 H new ATOM 0 HB ILE A 46 2.208 4.130 0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.209 4.308 2.781 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.348 6.047 2.610 1.00 0.00 H new ATOM 0 HG21 ILE A 46 3.456 3.615 2.481 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.499 4.357 1.245 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.924 5.327 2.621 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.906 5.286 2.036 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.098 5.978 0.609 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.239 4.213 0.783 1.00 0.00 H new ATOM 665 N ASP A 47 4.283 7.353 1.780 1.00 0.00 N ATOM 666 CA ASP A 47 4.739 8.379 2.714 1.00 0.00 C ATOM 667 C ASP A 47 4.838 9.736 2.025 1.00 0.00 C ATOM 668 O ASP A 47 5.654 9.929 1.125 1.00 0.00 O ATOM 669 CB ASP A 47 6.096 7.994 3.305 1.00 0.00 C ATOM 670 CG ASP A 47 6.574 8.983 4.350 1.00 0.00 C ATOM 671 OD1 ASP A 47 5.871 9.157 5.368 1.00 0.00 O ATOM 672 OD2 ASP A 47 7.650 9.585 4.151 1.00 0.00 O ATOM 0 H ASP A 47 4.989 6.656 1.541 1.00 0.00 H new ATOM 0 HA ASP A 47 4.008 8.453 3.519 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.026 7.003 3.752 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.833 7.931 2.504 1.00 0.00 H new ATOM 677 N VAL A 48 4.000 10.674 2.456 1.00 0.00 N ATOM 678 CA VAL A 48 3.993 12.014 1.882 1.00 0.00 C ATOM 679 C VAL A 48 5.196 12.821 2.358 1.00 0.00 C ATOM 680 O VAL A 48 5.650 12.668 3.492 1.00 0.00 O ATOM 681 CB VAL A 48 2.699 12.771 2.242 1.00 0.00 C ATOM 682 CG1 VAL A 48 2.575 12.940 3.748 1.00 0.00 C ATOM 683 CG2 VAL A 48 2.656 14.123 1.541 1.00 0.00 C ATOM 0 H VAL A 48 3.318 10.530 3.200 1.00 0.00 H new ATOM 0 HA VAL A 48 4.045 11.898 0.800 1.00 0.00 H new ATOM 0 HB VAL A 48 1.850 12.181 1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.655 13.477 3.979 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.553 11.959 4.224 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.429 13.505 4.122 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.735 14.642 1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.513 14.721 1.851 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.689 13.974 0.462 1.00 0.00 H new ATOM 693 N GLY A 49 5.710 13.681 1.484 1.00 0.00 N ATOM 694 CA GLY A 49 6.856 14.500 1.833 1.00 0.00 C ATOM 695 C GLY A 49 6.593 15.980 1.638 1.00 0.00 C ATOM 696 O GLY A 49 5.450 16.395 1.456 1.00 0.00 O ATOM 0 H GLY A 49 5.353 13.825 0.540 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.127 14.316 2.873 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.710 14.203 1.224 1.00 0.00 H new ATOM 700 N SER A 50 7.656 16.777 1.680 1.00 0.00 N ATOM 701 CA SER A 50 7.536 18.220 1.508 1.00 0.00 C ATOM 702 C SER A 50 6.634 18.825 2.579 1.00 0.00 C ATOM 703 O SER A 50 5.972 19.837 2.348 1.00 0.00 O ATOM 704 CB SER A 50 6.985 18.545 0.118 1.00 0.00 C ATOM 705 OG SER A 50 6.739 19.933 -0.022 1.00 0.00 O ATOM 0 H SER A 50 8.610 16.448 1.832 1.00 0.00 H new ATOM 0 HA SER A 50 8.530 18.655 1.609 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.695 18.220 -0.643 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.062 17.990 -0.049 1.00 0.00 H new ATOM 0 HG SER A 50 6.444 20.301 0.837 1.00 0.00 H new ATOM 711 N GLU A 51 6.611 18.198 3.750 1.00 0.00 N ATOM 712 CA GLU A 51 5.788 18.677 4.857 1.00 0.00 C ATOM 713 C GLU A 51 6.583 18.715 6.160 1.00 0.00 C ATOM 714 O GLU A 51 6.004 18.757 7.245 1.00 0.00 O ATOM 715 CB GLU A 51 4.556 17.786 5.023 1.00 0.00 C ATOM 716 CG GLU A 51 3.303 18.549 5.420 1.00 0.00 C ATOM 717 CD GLU A 51 2.556 17.892 6.564 1.00 0.00 C ATOM 718 OE1 GLU A 51 2.983 18.059 7.726 1.00 0.00 O ATOM 719 OE2 GLU A 51 1.544 17.209 6.299 1.00 0.00 O ATOM 0 H GLU A 51 7.151 17.358 3.958 1.00 0.00 H new ATOM 0 HA GLU A 51 5.468 19.693 4.623 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.370 17.260 4.087 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.765 17.028 5.778 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.576 19.565 5.706 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.642 18.628 4.557 1.00 0.00 H new ATOM 726 N TRP A 52 7.911 18.704 6.047 1.00 0.00 N ATOM 727 CA TRP A 52 8.783 18.740 7.218 1.00 0.00 C ATOM 728 C TRP A 52 8.687 17.443 8.017 1.00 0.00 C ATOM 729 O TRP A 52 9.658 16.695 8.123 1.00 0.00 O ATOM 730 CB TRP A 52 8.435 19.936 8.113 1.00 0.00 C ATOM 731 CG TRP A 52 9.455 21.033 8.062 1.00 0.00 C ATOM 732 CD1 TRP A 52 10.796 20.897 7.844 1.00 0.00 C ATOM 733 CD2 TRP A 52 9.216 22.435 8.236 1.00 0.00 C ATOM 734 NE1 TRP A 52 11.405 22.127 7.871 1.00 0.00 N ATOM 735 CE2 TRP A 52 10.458 23.088 8.111 1.00 0.00 C ATOM 736 CE3 TRP A 52 8.074 23.201 8.484 1.00 0.00 C ATOM 737 CZ2 TRP A 52 10.586 24.469 8.225 1.00 0.00 C ATOM 738 CZ3 TRP A 52 8.204 24.572 8.598 1.00 0.00 C ATOM 739 CH2 TRP A 52 9.452 25.195 8.468 1.00 0.00 C ATOM 0 H TRP A 52 8.405 18.670 5.155 1.00 0.00 H new ATOM 0 HA TRP A 52 9.808 18.849 6.865 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.467 20.336 7.812 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.332 19.593 9.142 1.00 0.00 H new ATOM 0 HD1 TRP A 52 11.303 19.959 7.675 1.00 0.00 H new ATOM 0 HE1 TRP A 52 12.401 22.298 7.734 1.00 0.00 H new ATOM 0 HE3 TRP A 52 7.107 22.730 8.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 11.547 24.951 8.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 7.328 25.174 8.791 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.520 26.269 8.561 1.00 0.00 H new ATOM 750 N ARG A 53 7.510 17.182 8.581 1.00 0.00 N ATOM 751 CA ARG A 53 7.286 15.974 9.373 1.00 0.00 C ATOM 752 C ARG A 53 8.035 16.051 10.699 1.00 0.00 C ATOM 753 O ARG A 53 9.160 15.566 10.818 1.00 0.00 O ATOM 754 CB ARG A 53 7.727 14.732 8.595 1.00 0.00 C ATOM 755 CG ARG A 53 6.803 13.537 8.781 1.00 0.00 C ATOM 756 CD ARG A 53 6.907 12.968 10.187 1.00 0.00 C ATOM 757 NE ARG A 53 6.240 11.674 10.303 1.00 0.00 N ATOM 758 CZ ARG A 53 5.873 11.129 11.461 1.00 0.00 C ATOM 759 NH1 ARG A 53 6.107 11.763 12.603 1.00 0.00 N ATOM 760 NH2 ARG A 53 5.271 9.948 11.476 1.00 0.00 N ATOM 0 H ARG A 53 6.696 17.791 8.504 1.00 0.00 H new ATOM 0 HA ARG A 53 6.218 15.899 9.580 1.00 0.00 H new ATOM 0 HB2 ARG A 53 7.780 14.978 7.534 1.00 0.00 H new ATOM 0 HB3 ARG A 53 8.733 14.455 8.909 1.00 0.00 H new ATOM 0 HG2 ARG A 53 5.774 13.837 8.584 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.055 12.764 8.055 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.957 12.860 10.458 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.465 13.669 10.896 1.00 0.00 H new ATOM 0 HE ARG A 53 6.044 11.157 9.446 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.570 12.672 12.596 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.824 11.341 13.488 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.089 9.457 10.601 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.990 9.530 12.363 1.00 0.00 H new ATOM 774 N THR A 54 7.399 16.661 11.695 1.00 0.00 N ATOM 775 CA THR A 54 8.004 16.801 13.015 1.00 0.00 C ATOM 776 C THR A 54 7.118 16.177 14.088 1.00 0.00 C ATOM 777 O THR A 54 5.915 16.007 13.892 1.00 0.00 O ATOM 778 CB THR A 54 8.245 18.278 13.334 1.00 0.00 C ATOM 779 OG1 THR A 54 8.579 18.996 12.158 1.00 0.00 O ATOM 780 CG2 THR A 54 9.355 18.501 14.337 1.00 0.00 C ATOM 0 H THR A 54 6.466 17.066 11.613 1.00 0.00 H new ATOM 0 HA THR A 54 8.959 16.277 13.007 1.00 0.00 H new ATOM 0 HB THR A 54 7.310 18.636 13.765 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.728 19.939 12.381 1.00 0.00 H new ATOM 0 HG21 THR A 54 9.473 19.569 14.518 1.00 0.00 H new ATOM 0 HG22 THR A 54 9.106 18.000 15.273 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.287 18.094 13.945 1.00 0.00 H new ATOM 788 N PHE A 55 7.720 15.840 15.224 1.00 0.00 N ATOM 789 CA PHE A 55 6.986 15.237 16.330 1.00 0.00 C ATOM 790 C PHE A 55 6.694 16.270 17.415 1.00 0.00 C ATOM 791 O PHE A 55 6.877 16.008 18.603 1.00 0.00 O ATOM 792 CB PHE A 55 7.775 14.065 16.921 1.00 0.00 C ATOM 793 CG PHE A 55 9.244 14.344 17.076 1.00 0.00 C ATOM 794 CD1 PHE A 55 9.713 15.086 18.149 1.00 0.00 C ATOM 795 CD2 PHE A 55 10.156 13.862 16.150 1.00 0.00 C ATOM 796 CE1 PHE A 55 11.063 15.344 18.293 1.00 0.00 C ATOM 797 CE2 PHE A 55 11.507 14.116 16.290 1.00 0.00 C ATOM 798 CZ PHE A 55 11.961 14.858 17.362 1.00 0.00 C ATOM 0 H PHE A 55 8.715 15.975 15.403 1.00 0.00 H new ATOM 0 HA PHE A 55 6.038 14.864 15.942 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.357 13.812 17.895 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.645 13.192 16.282 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.016 15.467 18.881 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.807 13.281 15.309 1.00 0.00 H new ATOM 0 HE1 PHE A 55 11.416 15.925 19.132 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.207 13.734 15.562 1.00 0.00 H new ATOM 0 HZ PHE A 55 13.016 15.058 17.473 1.00 0.00 H new ATOM 808 N SER A 56 6.238 17.447 16.995 1.00 0.00 N ATOM 809 CA SER A 56 5.921 18.524 17.928 1.00 0.00 C ATOM 810 C SER A 56 7.187 19.053 18.596 1.00 0.00 C ATOM 811 O SER A 56 8.222 18.387 18.600 1.00 0.00 O ATOM 812 CB SER A 56 4.932 18.039 18.991 1.00 0.00 C ATOM 813 OG SER A 56 3.987 17.141 18.437 1.00 0.00 O ATOM 0 H SER A 56 6.080 17.679 16.014 1.00 0.00 H new ATOM 0 HA SER A 56 5.462 19.335 17.363 1.00 0.00 H new ATOM 0 HB2 SER A 56 5.474 17.548 19.799 1.00 0.00 H new ATOM 0 HB3 SER A 56 4.414 18.893 19.427 1.00 0.00 H new ATOM 0 HG SER A 56 3.368 16.845 19.137 1.00 0.00 H new ATOM 819 N ASN A 57 7.097 20.253 19.158 1.00 0.00 N ATOM 820 CA ASN A 57 8.234 20.870 19.829 1.00 0.00 C ATOM 821 C ASN A 57 7.835 21.397 21.203 1.00 0.00 C ATOM 822 O ASN A 57 6.739 21.122 21.690 1.00 0.00 O ATOM 823 CB ASN A 57 8.799 22.008 18.973 1.00 0.00 C ATOM 824 CG ASN A 57 10.279 21.839 18.687 1.00 0.00 C ATOM 825 OD1 ASN A 57 10.852 20.775 18.922 1.00 0.00 O ATOM 826 ND2 ASN A 57 10.907 22.891 18.174 1.00 0.00 N ATOM 0 H ASN A 57 6.248 20.818 19.162 1.00 0.00 H new ATOM 0 HA ASN A 57 9.003 20.110 19.964 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.253 22.055 18.031 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.637 22.957 19.483 1.00 0.00 H new ATOM 0 HD21 ASN A 57 11.903 22.836 17.959 1.00 0.00 H new ATOM 0 HD22 ASN A 57 10.394 23.754 17.995 1.00 0.00 H new ATOM 833 N ASP A 58 8.734 22.155 21.824 1.00 0.00 N ATOM 834 CA ASP A 58 8.475 22.721 23.143 1.00 0.00 C ATOM 835 C ASP A 58 8.064 24.185 23.035 1.00 0.00 C ATOM 836 O ASP A 58 7.284 24.682 23.846 1.00 0.00 O ATOM 837 CB ASP A 58 9.715 22.590 24.028 1.00 0.00 C ATOM 838 CG ASP A 58 9.380 22.656 25.506 1.00 0.00 C ATOM 839 OD1 ASP A 58 8.996 23.746 25.979 1.00 0.00 O ATOM 840 OD2 ASP A 58 9.502 21.618 26.189 1.00 0.00 O ATOM 0 H ASP A 58 9.647 22.391 21.435 1.00 0.00 H new ATOM 0 HA ASP A 58 7.654 22.165 23.596 1.00 0.00 H new ATOM 0 HB2 ASP A 58 10.213 21.645 23.813 1.00 0.00 H new ATOM 0 HB3 ASP A 58 10.419 23.385 23.782 1.00 0.00 H new ATOM 845 N LYS A 59 8.597 24.872 22.029 1.00 0.00 N ATOM 846 CA LYS A 59 8.284 26.279 21.815 1.00 0.00 C ATOM 847 C LYS A 59 6.899 26.443 21.200 1.00 0.00 C ATOM 848 O LYS A 59 6.376 25.523 20.569 1.00 0.00 O ATOM 849 CB LYS A 59 9.336 26.925 20.911 1.00 0.00 C ATOM 850 CG LYS A 59 10.654 27.208 21.615 1.00 0.00 C ATOM 851 CD LYS A 59 11.732 26.219 21.200 1.00 0.00 C ATOM 852 CE LYS A 59 11.741 24.990 22.095 1.00 0.00 C ATOM 853 NZ LYS A 59 11.704 23.728 21.305 1.00 0.00 N ATOM 0 H LYS A 59 9.247 24.476 21.350 1.00 0.00 H new ATOM 0 HA LYS A 59 8.291 26.777 22.784 1.00 0.00 H new ATOM 0 HB2 LYS A 59 9.522 26.271 20.059 1.00 0.00 H new ATOM 0 HB3 LYS A 59 8.938 27.859 20.514 1.00 0.00 H new ATOM 0 HG2 LYS A 59 10.981 28.222 21.384 1.00 0.00 H new ATOM 0 HG3 LYS A 59 10.509 27.158 22.694 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.569 25.915 20.166 1.00 0.00 H new ATOM 0 HD3 LYS A 59 12.707 26.705 21.239 1.00 0.00 H new ATOM 0 HE2 LYS A 59 12.635 25.002 22.719 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.883 25.023 22.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 11.524 22.925 21.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.945 23.785 20.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 12.617 23.592 20.825 1.00 0.00 H new