USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 475 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 39 GLN : amide:sc= -0.249 K(o=-1.4,f=-4.7!) USER MOD Set 1.2: A 89 MET CE :methyl -126:sc= -1.17 (180deg=-5.02!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.965 K(o=-0.97,f=-4.6!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 84:sc= 1.08 USER MOD Single : A 36 SER OG : rot 180:sc= 0.00538 USER MOD Single : A 41 THR OG1 : rot -76:sc= 0.171 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.36 USER MOD Single : A 46 SER OG : rot 140:sc= -1.32 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -101:sc= 1.02 USER MOD Single : A 56 GLN : amide:sc= -3.07 K(o=-3.1,f=-2.3!) USER MOD Single : A 64 GLN : amide:sc= -1.57 K(o=-1.6,f=-2.6) USER MOD Single : A 66 MET CE :methyl 142:sc= -0.964 (180deg=-1.81) USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 -1.095 9.770 -1.916 1.00 0.00 N ATOM 150 CA TRP A 11 -2.132 8.964 -2.552 1.00 0.00 C ATOM 151 C TRP A 11 -3.489 9.664 -2.435 1.00 0.00 C ATOM 152 O TRP A 11 -3.705 10.471 -1.532 1.00 0.00 O ATOM 153 CB TRP A 11 -2.165 7.540 -1.949 1.00 0.00 C ATOM 154 CG TRP A 11 -3.266 7.273 -0.952 1.00 0.00 C ATOM 155 CD1 TRP A 11 -4.141 6.225 -0.976 1.00 0.00 C ATOM 156 CD2 TRP A 11 -3.623 8.067 0.189 1.00 0.00 C ATOM 157 NE1 TRP A 11 -5.012 6.311 0.082 1.00 0.00 N ATOM 158 CE2 TRP A 11 -4.716 7.432 0.811 1.00 0.00 C ATOM 159 CE3 TRP A 11 -3.122 9.245 0.753 1.00 0.00 C ATOM 160 CZ2 TRP A 11 -5.316 7.936 1.962 1.00 0.00 C ATOM 161 CZ3 TRP A 11 -3.723 9.746 1.892 1.00 0.00 C ATOM 162 CH2 TRP A 11 -4.808 9.092 2.487 1.00 0.00 C ATOM 0 HA TRP A 11 -1.901 8.860 -3.612 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.258 6.823 -2.765 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.208 7.349 -1.464 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -4.147 5.442 -1.720 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.758 5.648 0.291 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.281 9.754 0.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.152 7.432 2.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.349 10.659 2.331 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.253 9.509 3.379 1.00 0.00 H new ATOM 173 N ASP A 12 -4.385 9.381 -3.371 1.00 0.00 N ATOM 174 CA ASP A 12 -5.710 9.988 -3.353 1.00 0.00 C ATOM 175 C ASP A 12 -6.683 9.135 -2.541 1.00 0.00 C ATOM 176 O ASP A 12 -6.666 7.908 -2.629 1.00 0.00 O ATOM 177 CB ASP A 12 -6.238 10.164 -4.777 1.00 0.00 C ATOM 178 CG ASP A 12 -5.152 10.563 -5.757 1.00 0.00 C ATOM 179 OD1 ASP A 12 -4.207 11.267 -5.343 1.00 0.00 O ATOM 180 OD2 ASP A 12 -5.245 10.170 -6.939 1.00 0.00 O ATOM 0 H ASP A 12 -4.221 8.740 -4.147 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.627 10.968 -2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.696 9.232 -5.108 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.021 10.923 -4.779 1.00 0.00 H new ATOM 185 N PRO A 13 -7.541 9.777 -1.729 1.00 0.00 N ATOM 186 CA PRO A 13 -8.515 9.072 -0.895 1.00 0.00 C ATOM 187 C PRO A 13 -9.747 8.642 -1.683 1.00 0.00 C ATOM 188 O PRO A 13 -10.401 7.656 -1.344 1.00 0.00 O ATOM 189 CB PRO A 13 -8.886 10.118 0.152 1.00 0.00 C ATOM 190 CG PRO A 13 -8.739 11.423 -0.555 1.00 0.00 C ATOM 191 CD PRO A 13 -7.627 11.241 -1.558 1.00 0.00 C ATOM 0 HA PRO A 13 -8.113 8.149 -0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.905 9.975 0.513 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.229 10.061 1.020 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.668 11.702 -1.052 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.501 12.221 0.148 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.853 11.741 -2.500 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.688 11.657 -1.193 1.00 0.00 H new ATOM 199 N GLN A 14 -10.055 9.388 -2.738 1.00 0.00 N ATOM 200 CA GLN A 14 -11.207 9.087 -3.579 1.00 0.00 C ATOM 201 C GLN A 14 -10.783 8.311 -4.822 1.00 0.00 C ATOM 202 O GLN A 14 -11.475 7.391 -5.258 1.00 0.00 O ATOM 203 CB GLN A 14 -11.916 10.380 -3.986 1.00 0.00 C ATOM 204 CG GLN A 14 -12.585 11.095 -2.825 1.00 0.00 C ATOM 205 CD GLN A 14 -12.633 12.598 -3.015 1.00 0.00 C ATOM 206 OE1 GLN A 14 -12.826 13.089 -4.128 1.00 0.00 O ATOM 207 NE2 GLN A 14 -12.456 13.339 -1.927 1.00 0.00 N ATOM 0 H GLN A 14 -9.522 10.207 -3.031 1.00 0.00 H new ATOM 0 HA GLN A 14 -11.896 8.468 -3.005 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -11.193 11.052 -4.448 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -12.667 10.151 -4.742 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -13.600 10.715 -2.705 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -12.048 10.866 -1.904 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -12.299 12.890 -1.024 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -12.477 14.357 -1.994 1.00 0.00 H new ATOM 216 N ASN A 15 -9.640 8.687 -5.388 1.00 0.00 N ATOM 217 CA ASN A 15 -9.121 8.020 -6.577 1.00 0.00 C ATOM 218 C ASN A 15 -8.258 6.822 -6.195 1.00 0.00 C ATOM 219 O ASN A 15 -8.119 5.873 -6.967 1.00 0.00 O ATOM 220 CB ASN A 15 -8.311 8.999 -7.427 1.00 0.00 C ATOM 221 CG ASN A 15 -9.077 10.271 -7.732 1.00 0.00 C ATOM 222 OD1 ASN A 15 -8.691 11.360 -7.307 1.00 0.00 O ATOM 223 ND2 ASN A 15 -10.171 10.138 -8.473 1.00 0.00 N ATOM 0 H ASN A 15 -9.056 9.449 -5.043 1.00 0.00 H new ATOM 0 HA ASN A 15 -9.969 7.662 -7.161 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -7.387 9.251 -6.906 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -8.028 8.516 -8.362 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -10.728 10.958 -8.711 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -10.454 9.216 -8.804 1.00 0.00 H new ATOM 230 N GLY A 16 -7.683 6.871 -4.997 1.00 0.00 N ATOM 231 CA GLY A 16 -6.844 5.781 -4.531 1.00 0.00 C ATOM 232 C GLY A 16 -5.368 6.047 -4.749 1.00 0.00 C ATOM 233 O GLY A 16 -4.926 7.196 -4.725 1.00 0.00 O ATOM 0 H GLY A 16 -7.783 7.646 -4.341 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.027 5.615 -3.469 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.125 4.864 -5.050 1.00 0.00 H new ATOM 237 N PHE A 17 -4.602 4.981 -4.957 1.00 0.00 N ATOM 238 CA PHE A 17 -3.167 5.100 -5.178 1.00 0.00 C ATOM 239 C PHE A 17 -2.866 5.441 -6.634 1.00 0.00 C ATOM 240 O PHE A 17 -3.591 5.032 -7.540 1.00 0.00 O ATOM 241 CB PHE A 17 -2.469 3.795 -4.795 1.00 0.00 C ATOM 242 CG PHE A 17 -1.510 3.937 -3.649 1.00 0.00 C ATOM 243 CD1 PHE A 17 -0.399 4.758 -3.753 1.00 0.00 C ATOM 244 CD2 PHE A 17 -1.722 3.249 -2.466 1.00 0.00 C ATOM 245 CE1 PHE A 17 0.483 4.889 -2.697 1.00 0.00 C ATOM 246 CE2 PHE A 17 -0.844 3.376 -1.408 1.00 0.00 C ATOM 247 CZ PHE A 17 0.260 4.196 -1.523 1.00 0.00 C ATOM 0 H PHE A 17 -4.953 4.023 -4.977 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.791 5.908 -4.551 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.224 3.052 -4.536 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.931 3.413 -5.662 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.220 5.301 -4.669 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.584 2.606 -2.370 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.345 5.532 -2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.021 2.834 -0.491 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.948 4.296 -0.697 1.00 0.00 H new ATOM 257 N ASP A 18 -1.788 6.187 -6.851 1.00 0.00 N ATOM 258 CA ASP A 18 -1.387 6.573 -8.198 1.00 0.00 C ATOM 259 C ASP A 18 -0.544 5.481 -8.847 1.00 0.00 C ATOM 260 O ASP A 18 0.629 5.689 -9.158 1.00 0.00 O ATOM 261 CB ASP A 18 -0.604 7.886 -8.163 1.00 0.00 C ATOM 262 CG ASP A 18 -0.962 8.804 -9.315 1.00 0.00 C ATOM 263 OD1 ASP A 18 -2.074 9.372 -9.298 1.00 0.00 O ATOM 264 OD2 ASP A 18 -0.130 8.955 -10.235 1.00 0.00 O ATOM 0 H ASP A 18 -1.177 6.536 -6.112 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.289 6.713 -8.794 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.800 8.397 -7.220 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.464 7.670 -8.193 1.00 0.00 H new ATOM 269 N VAL A 19 -1.152 4.316 -9.047 1.00 0.00 N ATOM 270 CA VAL A 19 -0.463 3.185 -9.658 1.00 0.00 C ATOM 271 C VAL A 19 0.218 3.590 -10.961 1.00 0.00 C ATOM 272 O VAL A 19 1.188 2.963 -11.387 1.00 0.00 O ATOM 273 CB VAL A 19 -1.431 2.020 -9.931 1.00 0.00 C ATOM 274 CG1 VAL A 19 -1.690 1.235 -8.653 1.00 0.00 C ATOM 275 CG2 VAL A 19 -2.734 2.535 -10.524 1.00 0.00 C ATOM 0 H VAL A 19 -2.123 4.130 -8.794 1.00 0.00 H new ATOM 0 HA VAL A 19 0.296 2.856 -8.948 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.971 1.349 -10.657 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.376 0.415 -8.863 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.749 0.834 -8.276 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.130 1.894 -7.904 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.405 1.697 -10.710 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.203 3.228 -9.825 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.528 3.050 -11.462 1.00 0.00 H new ATOM 285 N ASN A 20 -0.285 4.652 -11.581 1.00 0.00 N ATOM 286 CA ASN A 20 0.280 5.144 -12.831 1.00 0.00 C ATOM 287 C ASN A 20 1.620 5.837 -12.596 1.00 0.00 C ATOM 288 O ASN A 20 2.422 5.981 -13.518 1.00 0.00 O ATOM 289 CB ASN A 20 -0.692 6.115 -13.505 1.00 0.00 C ATOM 290 CG ASN A 20 -1.307 5.539 -14.765 1.00 0.00 C ATOM 291 OD1 ASN A 20 -0.923 5.900 -15.878 1.00 0.00 O ATOM 292 ND2 ASN A 20 -2.269 4.639 -14.597 1.00 0.00 N ATOM 0 H ASN A 20 -1.082 5.188 -11.238 1.00 0.00 H new ATOM 0 HA ASN A 20 0.446 4.287 -13.483 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.485 6.376 -12.804 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.167 7.038 -13.750 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.721 4.218 -15.409 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.556 4.369 -13.656 1.00 0.00 H new ATOM 299 N ASN A 21 1.858 6.273 -11.360 1.00 0.00 N ATOM 300 CA ASN A 21 3.099 6.962 -11.024 1.00 0.00 C ATOM 301 C ASN A 21 3.727 6.397 -9.751 1.00 0.00 C ATOM 302 O ASN A 21 4.505 7.076 -9.082 1.00 0.00 O ATOM 303 CB ASN A 21 2.842 8.461 -10.858 1.00 0.00 C ATOM 304 CG ASN A 21 2.338 9.106 -12.134 1.00 0.00 C ATOM 305 OD1 ASN A 21 1.343 8.670 -12.712 1.00 0.00 O ATOM 306 ND2 ASN A 21 3.026 10.150 -12.581 1.00 0.00 N ATOM 0 H ASN A 21 1.211 6.161 -10.580 1.00 0.00 H new ATOM 0 HA ASN A 21 3.799 6.803 -11.844 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.112 8.616 -10.063 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.763 8.952 -10.545 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.735 10.624 -13.436 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.845 10.478 -12.069 1.00 0.00 H new ATOM 313 N LEU A 22 3.395 5.151 -9.426 1.00 0.00 N ATOM 314 CA LEU A 22 3.950 4.500 -8.242 1.00 0.00 C ATOM 315 C LEU A 22 5.431 4.189 -8.432 1.00 0.00 C ATOM 316 O LEU A 22 5.926 4.136 -9.557 1.00 0.00 O ATOM 317 CB LEU A 22 3.186 3.218 -7.917 1.00 0.00 C ATOM 318 CG LEU A 22 1.880 3.422 -7.148 1.00 0.00 C ATOM 319 CD1 LEU A 22 1.228 2.081 -6.853 1.00 0.00 C ATOM 320 CD2 LEU A 22 2.135 4.187 -5.859 1.00 0.00 C ATOM 0 H LEU A 22 2.748 4.574 -9.963 1.00 0.00 H new ATOM 0 HA LEU A 22 3.845 5.192 -7.406 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.964 2.699 -8.849 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.835 2.564 -7.335 1.00 0.00 H new ATOM 0 HG LEU A 22 1.201 4.009 -7.766 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.299 2.241 -6.305 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.013 1.567 -7.790 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.904 1.472 -6.252 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.195 4.323 -5.325 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.830 3.626 -5.234 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.564 5.161 -6.093 1.00 0.00 H new ATOM 332 N ASP A 23 6.134 3.995 -7.321 1.00 0.00 N ATOM 333 CA ASP A 23 7.561 3.698 -7.362 1.00 0.00 C ATOM 334 C ASP A 23 7.800 2.209 -7.604 1.00 0.00 C ATOM 335 O ASP A 23 7.091 1.363 -7.060 1.00 0.00 O ATOM 336 CB ASP A 23 8.230 4.125 -6.053 1.00 0.00 C ATOM 337 CG ASP A 23 9.739 4.216 -6.176 1.00 0.00 C ATOM 338 OD1 ASP A 23 10.413 3.181 -5.993 1.00 0.00 O ATOM 339 OD2 ASP A 23 10.246 5.324 -6.452 1.00 0.00 O ATOM 0 H ASP A 23 5.739 4.038 -6.382 1.00 0.00 H new ATOM 0 HA ASP A 23 8.000 4.259 -8.187 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.835 5.093 -5.745 1.00 0.00 H new ATOM 0 HB3 ASP A 23 7.975 3.412 -5.269 1.00 0.00 H new ATOM 344 N PRO A 24 8.808 1.868 -8.426 1.00 0.00 N ATOM 345 CA PRO A 24 9.130 0.474 -8.745 1.00 0.00 C ATOM 346 C PRO A 24 9.396 -0.367 -7.501 1.00 0.00 C ATOM 347 O PRO A 24 9.349 -1.596 -7.551 1.00 0.00 O ATOM 348 CB PRO A 24 10.398 0.579 -9.597 1.00 0.00 C ATOM 349 CG PRO A 24 10.380 1.959 -10.152 1.00 0.00 C ATOM 350 CD PRO A 24 9.700 2.813 -9.122 1.00 0.00 C ATOM 0 HA PRO A 24 8.301 -0.022 -9.250 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.291 0.407 -8.997 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.401 -0.166 -10.393 1.00 0.00 H new ATOM 0 HG2 PRO A 24 11.392 2.314 -10.346 1.00 0.00 H new ATOM 0 HG3 PRO A 24 9.844 1.991 -11.100 1.00 0.00 H new ATOM 0 HD2 PRO A 24 10.418 3.265 -8.438 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.141 3.628 -9.582 1.00 0.00 H new ATOM 358 N ASP A 25 9.675 0.299 -6.386 1.00 0.00 N ATOM 359 CA ASP A 25 9.953 -0.395 -5.136 1.00 0.00 C ATOM 360 C ASP A 25 8.660 -0.804 -4.437 1.00 0.00 C ATOM 361 O ASP A 25 8.438 -1.985 -4.160 1.00 0.00 O ATOM 362 CB ASP A 25 10.786 0.495 -4.211 1.00 0.00 C ATOM 363 CG ASP A 25 12.246 0.541 -4.616 1.00 0.00 C ATOM 364 OD1 ASP A 25 12.558 1.186 -5.639 1.00 0.00 O ATOM 365 OD2 ASP A 25 13.078 -0.067 -3.910 1.00 0.00 O ATOM 0 H ASP A 25 9.714 1.316 -6.323 1.00 0.00 H new ATOM 0 HA ASP A 25 10.517 -1.298 -5.370 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.377 1.506 -4.218 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.707 0.127 -3.188 1.00 0.00 H new ATOM 370 N LEU A 26 7.814 0.177 -4.141 1.00 0.00 N ATOM 371 CA LEU A 26 6.550 -0.089 -3.466 1.00 0.00 C ATOM 372 C LEU A 26 5.577 -0.813 -4.389 1.00 0.00 C ATOM 373 O LEU A 26 4.871 -1.725 -3.964 1.00 0.00 O ATOM 374 CB LEU A 26 5.924 1.210 -2.958 1.00 0.00 C ATOM 375 CG LEU A 26 5.492 2.194 -4.044 1.00 0.00 C ATOM 376 CD1 LEU A 26 4.011 2.031 -4.354 1.00 0.00 C ATOM 377 CD2 LEU A 26 5.796 3.618 -3.609 1.00 0.00 C ATOM 0 H LEU A 26 7.980 1.160 -4.357 1.00 0.00 H new ATOM 0 HA LEU A 26 6.759 -0.734 -2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.055 0.961 -2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.640 1.708 -2.304 1.00 0.00 H new ATOM 0 HG LEU A 26 6.054 1.981 -4.953 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.721 2.740 -5.130 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.822 1.015 -4.702 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.428 2.221 -3.453 1.00 0.00 H new ATOM 0 HD21 LEU A 26 5.484 4.311 -4.390 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.255 3.841 -2.689 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.867 3.725 -3.435 1.00 0.00 H new ATOM 389 N ARG A 27 5.542 -0.410 -5.656 1.00 0.00 N ATOM 390 CA ARG A 27 4.656 -1.048 -6.623 1.00 0.00 C ATOM 391 C ARG A 27 4.854 -2.560 -6.601 1.00 0.00 C ATOM 392 O ARG A 27 3.896 -3.326 -6.704 1.00 0.00 O ATOM 393 CB ARG A 27 4.897 -0.491 -8.032 1.00 0.00 C ATOM 394 CG ARG A 27 6.130 -1.054 -8.725 1.00 0.00 C ATOM 395 CD ARG A 27 5.839 -2.392 -9.387 1.00 0.00 C ATOM 396 NE ARG A 27 6.571 -2.557 -10.639 1.00 0.00 N ATOM 397 CZ ARG A 27 6.169 -2.050 -11.800 1.00 0.00 C ATOM 398 NH1 ARG A 27 5.047 -1.346 -11.866 1.00 0.00 N ATOM 399 NH2 ARG A 27 6.890 -2.246 -12.895 1.00 0.00 N ATOM 0 H ARG A 27 6.111 0.348 -6.034 1.00 0.00 H new ATOM 0 HA ARG A 27 3.625 -0.828 -6.345 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.022 -0.699 -8.647 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.992 0.593 -7.970 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.482 -0.345 -9.475 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.933 -1.174 -7.998 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.104 -3.199 -8.704 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.769 -2.476 -9.579 1.00 0.00 H new ATOM 0 HE ARG A 27 7.440 -3.091 -10.622 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.491 -1.193 -11.025 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.740 -0.958 -12.758 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.754 -2.786 -12.847 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.581 -1.857 -13.786 1.00 0.00 H new ATOM 413 N SER A 28 6.107 -2.979 -6.450 1.00 0.00 N ATOM 414 CA SER A 28 6.436 -4.396 -6.383 1.00 0.00 C ATOM 415 C SER A 28 5.818 -5.030 -5.143 1.00 0.00 C ATOM 416 O SER A 28 5.400 -6.187 -5.166 1.00 0.00 O ATOM 417 CB SER A 28 7.953 -4.591 -6.373 1.00 0.00 C ATOM 418 OG SER A 28 8.373 -5.381 -7.472 1.00 0.00 O ATOM 0 H SER A 28 6.911 -2.356 -6.372 1.00 0.00 H new ATOM 0 HA SER A 28 6.025 -4.886 -7.266 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.448 -3.620 -6.409 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.255 -5.069 -5.441 1.00 0.00 H new ATOM 0 HG SER A 28 9.347 -5.489 -7.444 1.00 0.00 H new ATOM 424 N LEU A 29 5.758 -4.258 -4.060 1.00 0.00 N ATOM 425 CA LEU A 29 5.179 -4.740 -2.811 1.00 0.00 C ATOM 426 C LEU A 29 3.746 -5.210 -3.029 1.00 0.00 C ATOM 427 O LEU A 29 3.421 -6.372 -2.788 1.00 0.00 O ATOM 428 CB LEU A 29 5.209 -3.637 -1.750 1.00 0.00 C ATOM 429 CG LEU A 29 4.676 -4.044 -0.376 1.00 0.00 C ATOM 430 CD1 LEU A 29 5.523 -5.160 0.214 1.00 0.00 C ATOM 431 CD2 LEU A 29 4.642 -2.844 0.558 1.00 0.00 C ATOM 0 H LEU A 29 6.103 -3.299 -4.023 1.00 0.00 H new ATOM 0 HA LEU A 29 5.774 -5.584 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.237 -3.292 -1.636 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.626 -2.790 -2.112 1.00 0.00 H new ATOM 0 HG LEU A 29 3.658 -4.414 -0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.129 -5.437 1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.495 -6.026 -0.447 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.552 -4.818 0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.260 -3.151 1.532 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.649 -2.444 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.992 -2.076 0.139 1.00 0.00 H new ATOM 443 N PHE A 30 2.895 -4.301 -3.493 1.00 0.00 N ATOM 444 CA PHE A 30 1.499 -4.626 -3.756 1.00 0.00 C ATOM 445 C PHE A 30 1.393 -5.873 -4.628 1.00 0.00 C ATOM 446 O PHE A 30 0.625 -6.788 -4.331 1.00 0.00 O ATOM 447 CB PHE A 30 0.799 -3.450 -4.440 1.00 0.00 C ATOM 448 CG PHE A 30 1.004 -2.133 -3.743 1.00 0.00 C ATOM 449 CD1 PHE A 30 1.190 -2.080 -2.371 1.00 0.00 C ATOM 450 CD2 PHE A 30 1.003 -0.947 -4.461 1.00 0.00 C ATOM 451 CE1 PHE A 30 1.376 -0.871 -1.728 1.00 0.00 C ATOM 452 CE2 PHE A 30 1.188 0.266 -3.823 1.00 0.00 C ATOM 453 CZ PHE A 30 1.375 0.303 -2.455 1.00 0.00 C ATOM 0 H PHE A 30 3.148 -3.334 -3.694 1.00 0.00 H new ATOM 0 HA PHE A 30 1.009 -4.824 -2.803 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.163 -3.369 -5.464 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.269 -3.658 -4.496 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.190 -2.995 -1.797 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.856 -0.971 -5.531 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.522 -0.844 -0.658 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.186 1.183 -4.394 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.520 1.249 -1.955 1.00 0.00 H new ATOM 463 N SER A 31 2.175 -5.902 -5.702 1.00 0.00 N ATOM 464 CA SER A 31 2.180 -7.039 -6.614 1.00 0.00 C ATOM 465 C SER A 31 2.631 -8.308 -5.898 1.00 0.00 C ATOM 466 O SER A 31 1.931 -9.320 -5.907 1.00 0.00 O ATOM 467 CB SER A 31 3.100 -6.758 -7.805 1.00 0.00 C ATOM 468 OG SER A 31 3.114 -5.378 -8.124 1.00 0.00 O ATOM 0 H SER A 31 2.814 -5.150 -5.962 1.00 0.00 H new ATOM 0 HA SER A 31 1.163 -7.189 -6.975 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.112 -7.091 -7.574 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.766 -7.331 -8.670 1.00 0.00 H new ATOM 0 HG SER A 31 3.764 -4.917 -7.553 1.00 0.00 H new ATOM 474 N ARG A 32 3.805 -8.245 -5.278 1.00 0.00 N ATOM 475 CA ARG A 32 4.351 -9.388 -4.555 1.00 0.00 C ATOM 476 C ARG A 32 3.377 -9.870 -3.484 1.00 0.00 C ATOM 477 O ARG A 32 3.343 -11.054 -3.149 1.00 0.00 O ATOM 478 CB ARG A 32 5.690 -9.021 -3.912 1.00 0.00 C ATOM 479 CG ARG A 32 6.848 -8.980 -4.895 1.00 0.00 C ATOM 480 CD ARG A 32 8.081 -8.342 -4.275 1.00 0.00 C ATOM 481 NE ARG A 32 9.036 -7.900 -5.287 1.00 0.00 N ATOM 482 CZ ARG A 32 9.778 -8.732 -6.011 1.00 0.00 C ATOM 483 NH1 ARG A 32 9.673 -10.042 -5.833 1.00 0.00 N ATOM 484 NH2 ARG A 32 10.624 -8.255 -6.914 1.00 0.00 N ATOM 0 H ARG A 32 4.397 -7.414 -5.262 1.00 0.00 H new ATOM 0 HA ARG A 32 4.508 -10.196 -5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.598 -8.047 -3.432 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.916 -9.743 -3.127 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.086 -9.992 -5.222 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.554 -8.420 -5.782 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.780 -7.491 -3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.564 -9.058 -3.609 1.00 0.00 H new ATOM 0 HE ARG A 32 9.139 -6.898 -5.447 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.022 -10.412 -5.140 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.243 -10.680 -6.389 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.706 -7.248 -7.054 1.00 0.00 H new ATOM 0 HH22 ARG A 32 11.192 -8.895 -7.469 1.00 0.00 H new ATOM 498 N ALA A 33 2.586 -8.944 -2.952 1.00 0.00 N ATOM 499 CA ALA A 33 1.610 -9.274 -1.919 1.00 0.00 C ATOM 500 C ALA A 33 0.328 -9.845 -2.524 1.00 0.00 C ATOM 501 O ALA A 33 -0.492 -10.431 -1.817 1.00 0.00 O ATOM 502 CB ALA A 33 1.296 -8.046 -1.078 1.00 0.00 C ATOM 0 H ALA A 33 2.601 -7.960 -3.219 1.00 0.00 H new ATOM 0 HA ALA A 33 2.047 -10.040 -1.279 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.566 -8.307 -0.311 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.209 -7.687 -0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.887 -7.263 -1.716 1.00 0.00 H new ATOM 508 N GLY A 34 0.157 -9.672 -3.834 1.00 0.00 N ATOM 509 CA GLY A 34 -1.032 -10.175 -4.497 1.00 0.00 C ATOM 510 C GLY A 34 -2.092 -9.105 -4.697 1.00 0.00 C ATOM 511 O GLY A 34 -3.220 -9.410 -5.085 1.00 0.00 O ATOM 0 H GLY A 34 0.819 -9.194 -4.445 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.754 -10.590 -5.466 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.452 -10.991 -3.909 1.00 0.00 H new ATOM 515 N ILE A 35 -1.735 -7.851 -4.429 1.00 0.00 N ATOM 516 CA ILE A 35 -2.669 -6.743 -4.583 1.00 0.00 C ATOM 517 C ILE A 35 -2.660 -6.208 -6.011 1.00 0.00 C ATOM 518 O ILE A 35 -1.627 -5.764 -6.512 1.00 0.00 O ATOM 519 CB ILE A 35 -2.338 -5.594 -3.613 1.00 0.00 C ATOM 520 CG1 ILE A 35 -2.191 -6.131 -2.189 1.00 0.00 C ATOM 521 CG2 ILE A 35 -3.414 -4.522 -3.671 1.00 0.00 C ATOM 522 CD1 ILE A 35 -1.619 -5.123 -1.218 1.00 0.00 C ATOM 0 H ILE A 35 -0.807 -7.579 -4.105 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.661 -7.131 -4.352 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.392 -5.145 -3.914 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.167 -6.456 -1.829 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.549 -7.011 -2.206 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.164 -3.718 -2.979 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.476 -4.123 -4.684 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.375 -4.955 -3.392 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.543 -5.573 -0.228 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.628 -4.816 -1.554 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.272 -4.252 -1.171 1.00 0.00 H new ATOM 534 N SER A 36 -3.818 -6.253 -6.661 1.00 0.00 N ATOM 535 CA SER A 36 -3.945 -5.771 -8.031 1.00 0.00 C ATOM 536 C SER A 36 -4.247 -4.276 -8.054 1.00 0.00 C ATOM 537 O SER A 36 -4.684 -3.706 -7.054 1.00 0.00 O ATOM 538 CB SER A 36 -5.049 -6.537 -8.763 1.00 0.00 C ATOM 539 OG SER A 36 -6.231 -6.599 -7.983 1.00 0.00 O ATOM 0 H SER A 36 -4.682 -6.618 -6.261 1.00 0.00 H new ATOM 0 HA SER A 36 -2.996 -5.941 -8.540 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.263 -6.051 -9.715 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.706 -7.546 -8.990 1.00 0.00 H new ATOM 0 HG SER A 36 -6.921 -7.092 -8.474 1.00 0.00 H new ATOM 545 N GLU A 37 -4.013 -3.648 -9.201 1.00 0.00 N ATOM 546 CA GLU A 37 -4.262 -2.220 -9.355 1.00 0.00 C ATOM 547 C GLU A 37 -5.686 -1.869 -8.936 1.00 0.00 C ATOM 548 O GLU A 37 -5.944 -0.773 -8.438 1.00 0.00 O ATOM 549 CB GLU A 37 -4.026 -1.796 -10.806 1.00 0.00 C ATOM 550 CG GLU A 37 -3.071 -0.623 -10.948 1.00 0.00 C ATOM 551 CD GLU A 37 -2.876 -0.200 -12.390 1.00 0.00 C ATOM 552 OE1 GLU A 37 -3.873 0.183 -13.037 1.00 0.00 O ATOM 553 OE2 GLU A 37 -1.725 -0.250 -12.873 1.00 0.00 O ATOM 0 H GLU A 37 -3.651 -4.106 -10.038 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.569 -1.682 -8.708 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.631 -2.645 -11.364 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.982 -1.533 -11.259 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.452 0.222 -10.374 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.106 -0.891 -10.518 1.00 0.00 H new ATOM 560 N ALA A 38 -6.605 -2.807 -9.136 1.00 0.00 N ATOM 561 CA ALA A 38 -8.002 -2.597 -8.777 1.00 0.00 C ATOM 562 C ALA A 38 -8.136 -2.197 -7.312 1.00 0.00 C ATOM 563 O ALA A 38 -8.912 -1.305 -6.970 1.00 0.00 O ATOM 564 CB ALA A 38 -8.815 -3.851 -9.059 1.00 0.00 C ATOM 0 H ALA A 38 -6.407 -3.720 -9.545 1.00 0.00 H new ATOM 0 HA ALA A 38 -8.390 -1.782 -9.388 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.856 -3.679 -8.786 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.754 -4.094 -10.120 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.419 -4.681 -8.474 1.00 0.00 H new ATOM 570 N GLN A 39 -7.376 -2.864 -6.450 1.00 0.00 N ATOM 571 CA GLN A 39 -7.412 -2.578 -5.021 1.00 0.00 C ATOM 572 C GLN A 39 -6.618 -1.317 -4.699 1.00 0.00 C ATOM 573 O GLN A 39 -6.944 -0.589 -3.761 1.00 0.00 O ATOM 574 CB GLN A 39 -6.856 -3.762 -4.228 1.00 0.00 C ATOM 575 CG GLN A 39 -7.698 -5.022 -4.348 1.00 0.00 C ATOM 576 CD GLN A 39 -7.258 -6.114 -3.393 1.00 0.00 C ATOM 577 OE1 GLN A 39 -7.527 -6.052 -2.193 1.00 0.00 O ATOM 578 NE2 GLN A 39 -6.580 -7.126 -3.923 1.00 0.00 N ATOM 0 H GLN A 39 -6.728 -3.606 -6.716 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.451 -2.414 -4.735 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -5.844 -3.977 -4.572 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.782 -3.483 -3.177 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.742 -4.776 -4.155 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.642 -5.395 -5.371 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.379 -7.137 -4.923 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.261 -7.892 -3.330 1.00 0.00 H new ATOM 587 N LEU A 40 -5.580 -1.059 -5.487 1.00 0.00 N ATOM 588 CA LEU A 40 -4.745 0.119 -5.286 1.00 0.00 C ATOM 589 C LEU A 40 -5.504 1.388 -5.657 1.00 0.00 C ATOM 590 O LEU A 40 -5.209 2.470 -5.150 1.00 0.00 O ATOM 591 CB LEU A 40 -3.467 0.011 -6.119 1.00 0.00 C ATOM 592 CG LEU A 40 -2.533 -1.134 -5.723 1.00 0.00 C ATOM 593 CD1 LEU A 40 -1.382 -1.250 -6.712 1.00 0.00 C ATOM 594 CD2 LEU A 40 -2.010 -0.929 -4.310 1.00 0.00 C ATOM 0 H LEU A 40 -5.297 -1.649 -6.270 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.477 0.172 -4.231 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.743 -0.111 -7.166 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.920 0.950 -6.041 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.098 -2.066 -5.747 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.728 -2.070 -6.414 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.777 -1.445 -7.709 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.815 -0.319 -6.722 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.347 -1.753 -4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.460 0.011 -4.258 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.847 -0.898 -3.613 1.00 0.00 H new ATOM 606 N THR A 41 -6.492 1.247 -6.532 1.00 0.00 N ATOM 607 CA THR A 41 -7.299 2.382 -6.961 1.00 0.00 C ATOM 608 C THR A 41 -8.597 2.484 -6.157 1.00 0.00 C ATOM 609 O THR A 41 -9.352 3.445 -6.309 1.00 0.00 O ATOM 610 CB THR A 41 -7.614 2.266 -8.453 1.00 0.00 C ATOM 611 OG1 THR A 41 -8.387 1.107 -8.714 1.00 0.00 O ATOM 612 CG2 THR A 41 -6.374 2.198 -9.318 1.00 0.00 C ATOM 0 H THR A 41 -6.754 0.358 -6.958 1.00 0.00 H new ATOM 0 HA THR A 41 -6.723 3.290 -6.782 1.00 0.00 H new ATOM 0 HB THR A 41 -8.166 3.171 -8.706 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.810 0.315 -8.685 1.00 0.00 H new ATOM 0 HG21 THR A 41 -6.665 2.117 -10.365 1.00 0.00 H new ATOM 0 HG22 THR A 41 -5.781 3.101 -9.175 1.00 0.00 H new ATOM 0 HG23 THR A 41 -5.782 1.327 -9.037 1.00 0.00 H new ATOM 620 N ASP A 42 -8.850 1.501 -5.293 1.00 0.00 N ATOM 621 CA ASP A 42 -10.053 1.502 -4.469 1.00 0.00 C ATOM 622 C ASP A 42 -9.865 2.384 -3.238 1.00 0.00 C ATOM 623 O ASP A 42 -8.944 2.177 -2.450 1.00 0.00 O ATOM 624 CB ASP A 42 -10.404 0.076 -4.041 1.00 0.00 C ATOM 625 CG ASP A 42 -11.900 -0.139 -3.916 1.00 0.00 C ATOM 626 OD1 ASP A 42 -12.449 0.129 -2.826 1.00 0.00 O ATOM 627 OD2 ASP A 42 -12.522 -0.575 -4.907 1.00 0.00 O ATOM 0 H ASP A 42 -8.239 0.698 -5.148 1.00 0.00 H new ATOM 0 HA ASP A 42 -10.872 1.907 -5.063 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -9.998 -0.629 -4.767 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -9.927 -0.141 -3.085 1.00 0.00 H new ATOM 632 N ALA A 43 -10.737 3.374 -3.087 1.00 0.00 N ATOM 633 CA ALA A 43 -10.659 4.299 -1.962 1.00 0.00 C ATOM 634 C ALA A 43 -10.557 3.556 -0.632 1.00 0.00 C ATOM 635 O ALA A 43 -9.847 3.988 0.276 1.00 0.00 O ATOM 636 CB ALA A 43 -11.865 5.224 -1.957 1.00 0.00 C ATOM 0 H ALA A 43 -11.507 3.557 -3.730 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.753 4.894 -2.082 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.794 5.909 -1.112 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.890 5.794 -2.886 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -12.777 4.633 -1.869 1.00 0.00 H new ATOM 642 N GLU A 44 -11.277 2.444 -0.520 1.00 0.00 N ATOM 643 CA GLU A 44 -11.284 1.660 0.703 1.00 0.00 C ATOM 644 C GLU A 44 -9.964 0.925 0.908 1.00 0.00 C ATOM 645 O GLU A 44 -9.282 1.124 1.914 1.00 0.00 O ATOM 646 CB GLU A 44 -12.427 0.661 0.671 1.00 0.00 C ATOM 647 CG GLU A 44 -12.603 -0.078 1.979 1.00 0.00 C ATOM 648 CD GLU A 44 -12.494 0.824 3.196 1.00 0.00 C ATOM 649 OE1 GLU A 44 -13.103 1.914 3.183 1.00 0.00 O ATOM 650 OE2 GLU A 44 -11.798 0.440 4.159 1.00 0.00 O ATOM 0 H GLU A 44 -11.863 2.068 -1.265 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.419 2.348 1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -13.352 1.184 0.428 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -12.249 -0.060 -0.127 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.577 -0.568 1.984 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.851 -0.864 2.049 1.00 0.00 H new ATOM 657 N THR A 45 -9.611 0.070 -0.045 1.00 0.00 N ATOM 658 CA THR A 45 -8.379 -0.703 0.046 1.00 0.00 C ATOM 659 C THR A 45 -7.163 0.210 -0.020 1.00 0.00 C ATOM 660 O THR A 45 -6.133 -0.066 0.593 1.00 0.00 O ATOM 661 CB THR A 45 -8.316 -1.740 -1.076 1.00 0.00 C ATOM 662 OG1 THR A 45 -9.602 -1.955 -1.633 1.00 0.00 O ATOM 663 CG2 THR A 45 -7.781 -3.080 -0.623 1.00 0.00 C ATOM 0 H THR A 45 -10.159 -0.105 -0.887 1.00 0.00 H new ATOM 0 HA THR A 45 -8.373 -1.220 1.006 1.00 0.00 H new ATOM 0 HB THR A 45 -7.630 -1.325 -1.815 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.541 -2.620 -2.350 1.00 0.00 H new ATOM 0 HG21 THR A 45 -7.763 -3.769 -1.468 1.00 0.00 H new ATOM 0 HG22 THR A 45 -6.770 -2.956 -0.234 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.424 -3.483 0.160 1.00 0.00 H new ATOM 671 N SER A 46 -7.294 1.309 -0.751 1.00 0.00 N ATOM 672 CA SER A 46 -6.208 2.268 -0.876 1.00 0.00 C ATOM 673 C SER A 46 -5.804 2.793 0.496 1.00 0.00 C ATOM 674 O SER A 46 -4.620 2.878 0.812 1.00 0.00 O ATOM 675 CB SER A 46 -6.626 3.431 -1.779 1.00 0.00 C ATOM 676 OG SER A 46 -7.720 4.141 -1.226 1.00 0.00 O ATOM 0 H SER A 46 -8.140 1.557 -1.265 1.00 0.00 H new ATOM 0 HA SER A 46 -5.353 1.764 -1.325 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.783 4.108 -1.919 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.896 3.051 -2.764 1.00 0.00 H new ATOM 0 HG SER A 46 -7.590 5.102 -1.366 1.00 0.00 H new ATOM 682 N LYS A 47 -6.804 3.119 1.312 1.00 0.00 N ATOM 683 CA LYS A 47 -6.569 3.637 2.657 1.00 0.00 C ATOM 684 C LYS A 47 -5.787 2.641 3.510 1.00 0.00 C ATOM 685 O LYS A 47 -4.752 2.980 4.084 1.00 0.00 O ATOM 686 CB LYS A 47 -7.908 3.961 3.330 1.00 0.00 C ATOM 687 CG LYS A 47 -7.789 4.359 4.796 1.00 0.00 C ATOM 688 CD LYS A 47 -7.502 5.843 4.953 1.00 0.00 C ATOM 689 CE LYS A 47 -8.492 6.505 5.899 1.00 0.00 C ATOM 690 NZ LYS A 47 -8.144 7.929 6.163 1.00 0.00 N ATOM 0 H LYS A 47 -7.789 3.033 1.063 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.973 4.545 2.570 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.390 4.771 2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -8.561 3.091 3.253 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.713 4.110 5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.993 3.782 5.266 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.489 5.981 5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.548 6.329 3.978 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.494 6.450 5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.516 5.957 6.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.843 8.343 6.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.199 7.981 6.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.146 8.459 5.268 1.00 0.00 H new ATOM 704 N LEU A 48 -6.301 1.421 3.617 1.00 0.00 N ATOM 705 CA LEU A 48 -5.661 0.397 4.434 1.00 0.00 C ATOM 706 C LEU A 48 -4.290 0.017 3.882 1.00 0.00 C ATOM 707 O LEU A 48 -3.379 -0.314 4.641 1.00 0.00 O ATOM 708 CB LEU A 48 -6.558 -0.842 4.541 1.00 0.00 C ATOM 709 CG LEU A 48 -6.529 -1.789 3.340 1.00 0.00 C ATOM 710 CD1 LEU A 48 -5.428 -2.823 3.504 1.00 0.00 C ATOM 711 CD2 LEU A 48 -7.877 -2.473 3.178 1.00 0.00 C ATOM 0 H LEU A 48 -7.156 1.118 3.150 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.514 0.812 5.431 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.267 -1.403 5.429 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.585 -0.512 4.695 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.323 -1.206 2.443 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.422 -3.488 2.641 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.464 -2.319 3.581 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.607 -3.404 4.409 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.844 -3.144 2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -8.105 -3.045 4.077 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.650 -1.721 3.020 1.00 0.00 H new ATOM 723 N ILE A 49 -4.144 0.064 2.561 1.00 0.00 N ATOM 724 CA ILE A 49 -2.875 -0.281 1.926 1.00 0.00 C ATOM 725 C ILE A 49 -1.798 0.771 2.215 1.00 0.00 C ATOM 726 O ILE A 49 -0.790 0.474 2.857 1.00 0.00 O ATOM 727 CB ILE A 49 -3.040 -0.471 0.400 1.00 0.00 C ATOM 728 CG1 ILE A 49 -3.912 -1.695 0.121 1.00 0.00 C ATOM 729 CG2 ILE A 49 -1.690 -0.628 -0.291 1.00 0.00 C ATOM 730 CD1 ILE A 49 -4.495 -1.717 -1.274 1.00 0.00 C ATOM 0 H ILE A 49 -4.883 0.336 1.913 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.551 -1.229 2.357 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.522 0.421 -0.001 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.318 -2.596 0.272 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.725 -1.724 0.846 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.843 -0.760 -1.362 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.087 0.263 -0.117 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.174 -1.500 0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.102 -2.614 -1.401 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.117 -0.834 -1.423 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -3.687 -1.719 -2.006 1.00 0.00 H new ATOM 742 N TYR A 50 -2.002 1.997 1.735 1.00 0.00 N ATOM 743 CA TYR A 50 -1.009 3.050 1.932 1.00 0.00 C ATOM 744 C TYR A 50 -0.657 3.168 3.415 1.00 0.00 C ATOM 745 O TYR A 50 0.498 3.397 3.776 1.00 0.00 O ATOM 746 CB TYR A 50 -1.499 4.397 1.361 1.00 0.00 C ATOM 747 CG TYR A 50 -2.209 5.309 2.346 1.00 0.00 C ATOM 748 CD1 TYR A 50 -3.497 5.040 2.785 1.00 0.00 C ATOM 749 CD2 TYR A 50 -1.577 6.449 2.827 1.00 0.00 C ATOM 750 CE1 TYR A 50 -4.135 5.879 3.679 1.00 0.00 C ATOM 751 CE2 TYR A 50 -2.207 7.292 3.720 1.00 0.00 C ATOM 752 CZ TYR A 50 -3.486 7.004 4.144 1.00 0.00 C ATOM 753 OH TYR A 50 -4.119 7.841 5.034 1.00 0.00 O ATOM 0 H TYR A 50 -2.832 2.282 1.215 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.106 2.780 1.384 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -0.641 4.931 0.952 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.174 4.194 0.530 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.009 4.161 2.423 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.575 6.680 2.496 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.138 5.655 4.012 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.700 8.173 4.085 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.467 8.623 4.557 1.00 0.00 H new ATOM 763 N ASP A 51 -1.664 2.995 4.266 1.00 0.00 N ATOM 764 CA ASP A 51 -1.464 3.053 5.707 1.00 0.00 C ATOM 765 C ASP A 51 -0.382 2.070 6.133 1.00 0.00 C ATOM 766 O ASP A 51 0.352 2.316 7.090 1.00 0.00 O ATOM 767 CB ASP A 51 -2.772 2.743 6.440 1.00 0.00 C ATOM 768 CG ASP A 51 -3.490 3.998 6.896 1.00 0.00 C ATOM 769 OD1 ASP A 51 -2.858 5.076 6.898 1.00 0.00 O ATOM 770 OD2 ASP A 51 -4.683 3.903 7.252 1.00 0.00 O ATOM 0 H ASP A 51 -2.626 2.814 3.981 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.145 4.062 5.970 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.427 2.171 5.783 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -2.561 2.114 7.305 1.00 0.00 H new ATOM 775 N PHE A 52 -0.279 0.960 5.409 1.00 0.00 N ATOM 776 CA PHE A 52 0.734 -0.042 5.705 1.00 0.00 C ATOM 777 C PHE A 52 2.124 0.538 5.483 1.00 0.00 C ATOM 778 O PHE A 52 3.036 0.317 6.279 1.00 0.00 O ATOM 779 CB PHE A 52 0.539 -1.288 4.837 1.00 0.00 C ATOM 780 CG PHE A 52 1.641 -2.299 4.982 1.00 0.00 C ATOM 781 CD1 PHE A 52 1.587 -3.265 5.973 1.00 0.00 C ATOM 782 CD2 PHE A 52 2.734 -2.277 4.131 1.00 0.00 C ATOM 783 CE1 PHE A 52 2.602 -4.192 6.112 1.00 0.00 C ATOM 784 CE2 PHE A 52 3.752 -3.202 4.264 1.00 0.00 C ATOM 785 CZ PHE A 52 3.686 -4.161 5.256 1.00 0.00 C ATOM 0 H PHE A 52 -0.882 0.734 4.618 1.00 0.00 H new ATOM 0 HA PHE A 52 0.632 -0.334 6.750 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.410 -1.757 5.097 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.469 -0.986 3.792 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.742 -3.294 6.645 1.00 0.00 H new ATOM 0 HD2 PHE A 52 2.791 -1.528 3.355 1.00 0.00 H new ATOM 0 HE1 PHE A 52 2.548 -4.940 6.889 1.00 0.00 H new ATOM 0 HE2 PHE A 52 4.598 -3.175 3.593 1.00 0.00 H new ATOM 0 HZ PHE A 52 4.480 -4.885 5.362 1.00 0.00 H new ATOM 795 N ILE A 53 2.272 1.298 4.403 1.00 0.00 N ATOM 796 CA ILE A 53 3.544 1.940 4.096 1.00 0.00 C ATOM 797 C ILE A 53 4.016 2.775 5.284 1.00 0.00 C ATOM 798 O ILE A 53 5.214 2.964 5.487 1.00 0.00 O ATOM 799 CB ILE A 53 3.435 2.828 2.837 1.00 0.00 C ATOM 800 CG1 ILE A 53 3.115 1.962 1.618 1.00 0.00 C ATOM 801 CG2 ILE A 53 4.720 3.613 2.606 1.00 0.00 C ATOM 802 CD1 ILE A 53 2.407 2.708 0.512 1.00 0.00 C ATOM 0 H ILE A 53 1.530 1.484 3.728 1.00 0.00 H new ATOM 0 HA ILE A 53 4.274 1.156 3.896 1.00 0.00 H new ATOM 0 HB ILE A 53 2.628 3.545 2.990 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.043 1.544 1.227 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.495 1.122 1.933 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.614 4.229 1.713 1.00 0.00 H new ATOM 0 HG22 ILE A 53 4.916 4.252 3.467 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.551 2.920 2.472 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.213 2.029 -0.319 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.462 3.103 0.886 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.034 3.531 0.169 1.00 0.00 H new ATOM 814 N GLU A 54 3.062 3.256 6.076 1.00 0.00 N ATOM 815 CA GLU A 54 3.380 4.055 7.252 1.00 0.00 C ATOM 816 C GLU A 54 3.967 3.180 8.356 1.00 0.00 C ATOM 817 O GLU A 54 4.892 3.588 9.057 1.00 0.00 O ATOM 818 CB GLU A 54 2.132 4.777 7.762 1.00 0.00 C ATOM 819 CG GLU A 54 2.369 5.581 9.030 1.00 0.00 C ATOM 820 CD GLU A 54 1.318 5.323 10.091 1.00 0.00 C ATOM 821 OE1 GLU A 54 0.213 4.864 9.734 1.00 0.00 O ATOM 822 OE2 GLU A 54 1.600 5.581 11.281 1.00 0.00 O ATOM 0 H GLU A 54 2.065 3.106 5.924 1.00 0.00 H new ATOM 0 HA GLU A 54 4.124 4.799 6.966 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.764 5.444 6.982 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.348 4.043 7.949 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.352 5.337 9.432 1.00 0.00 H new ATOM 0 HG3 GLU A 54 2.379 6.643 8.785 1.00 0.00 H new ATOM 829 N ASP A 55 3.429 1.971 8.499 1.00 0.00 N ATOM 830 CA ASP A 55 3.915 1.039 9.510 1.00 0.00 C ATOM 831 C ASP A 55 5.317 0.545 9.159 1.00 0.00 C ATOM 832 O ASP A 55 6.090 0.161 10.036 1.00 0.00 O ATOM 833 CB ASP A 55 2.945 -0.145 9.664 1.00 0.00 C ATOM 834 CG ASP A 55 3.090 -1.191 8.572 1.00 0.00 C ATOM 835 OD1 ASP A 55 4.193 -1.763 8.437 1.00 0.00 O ATOM 836 OD2 ASP A 55 2.098 -1.450 7.864 1.00 0.00 O ATOM 0 H ASP A 55 2.660 1.616 7.930 1.00 0.00 H new ATOM 0 HA ASP A 55 3.968 1.565 10.463 1.00 0.00 H new ATOM 0 HB2 ASP A 55 3.110 -0.617 10.633 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.922 0.231 9.663 1.00 0.00 H new ATOM 841 N GLN A 56 5.635 0.562 7.867 1.00 0.00 N ATOM 842 CA GLN A 56 6.941 0.124 7.394 1.00 0.00 C ATOM 843 C GLN A 56 7.968 1.255 7.464 1.00 0.00 C ATOM 844 O GLN A 56 9.080 1.121 6.954 1.00 0.00 O ATOM 845 CB GLN A 56 6.834 -0.386 5.956 1.00 0.00 C ATOM 846 CG GLN A 56 5.995 -1.646 5.816 1.00 0.00 C ATOM 847 CD GLN A 56 6.417 -2.739 6.778 1.00 0.00 C ATOM 848 OE1 GLN A 56 5.584 -3.483 7.295 1.00 0.00 O ATOM 849 NE2 GLN A 56 7.719 -2.843 7.021 1.00 0.00 N ATOM 0 H GLN A 56 5.004 0.875 7.130 1.00 0.00 H new ATOM 0 HA GLN A 56 7.278 -0.683 8.044 1.00 0.00 H new ATOM 0 HB2 GLN A 56 6.403 0.398 5.333 1.00 0.00 H new ATOM 0 HB3 GLN A 56 7.836 -0.583 5.574 1.00 0.00 H new ATOM 0 HG2 GLN A 56 4.947 -1.401 5.988 1.00 0.00 H new ATOM 0 HG3 GLN A 56 6.072 -2.017 4.794 1.00 0.00 H new ATOM 0 HE21 GLN A 56 8.375 -2.205 6.570 1.00 0.00 H new ATOM 0 HE22 GLN A 56 8.063 -3.561 7.658 1.00 0.00 H new ATOM 858 N GLY A 57 7.595 2.367 8.097 1.00 0.00 N ATOM 859 CA GLY A 57 8.500 3.494 8.207 1.00 0.00 C ATOM 860 C GLY A 57 8.239 4.551 7.150 1.00 0.00 C ATOM 861 O GLY A 57 9.106 5.375 6.860 1.00 0.00 O ATOM 0 H GLY A 57 6.684 2.504 8.534 1.00 0.00 H new ATOM 0 HA2 GLY A 57 8.401 3.941 9.196 1.00 0.00 H new ATOM 0 HA3 GLY A 57 9.528 3.141 8.118 1.00 0.00 H new ATOM 865 N GLY A 58 7.043 4.524 6.569 1.00 0.00 N ATOM 866 CA GLY A 58 6.691 5.492 5.547 1.00 0.00 C ATOM 867 C GLY A 58 7.214 5.108 4.176 1.00 0.00 C ATOM 868 O GLY A 58 8.024 4.190 4.047 1.00 0.00 O ATOM 0 H GLY A 58 6.311 3.848 6.788 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.606 5.591 5.504 1.00 0.00 H new ATOM 0 HA3 GLY A 58 7.089 6.468 5.824 1.00 0.00 H new ATOM 872 N LEU A 59 6.747 5.812 3.151 1.00 0.00 N ATOM 873 CA LEU A 59 7.166 5.542 1.780 1.00 0.00 C ATOM 874 C LEU A 59 8.689 5.459 1.677 1.00 0.00 C ATOM 875 O LEU A 59 9.225 4.624 0.948 1.00 0.00 O ATOM 876 CB LEU A 59 6.628 6.630 0.841 1.00 0.00 C ATOM 877 CG LEU A 59 7.313 6.715 -0.526 1.00 0.00 C ATOM 878 CD1 LEU A 59 7.123 5.419 -1.297 1.00 0.00 C ATOM 879 CD2 LEU A 59 6.778 7.895 -1.320 1.00 0.00 C ATOM 0 H LEU A 59 6.077 6.575 3.244 1.00 0.00 H new ATOM 0 HA LEU A 59 6.755 4.578 1.481 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.563 6.457 0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 59 6.725 7.595 1.338 1.00 0.00 H new ATOM 0 HG LEU A 59 8.381 6.867 -0.368 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.616 5.497 -2.266 1.00 0.00 H new ATOM 0 HD12 LEU A 59 7.558 4.593 -0.734 1.00 0.00 H new ATOM 0 HD13 LEU A 59 6.059 5.236 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 59 7.277 7.938 -2.288 1.00 0.00 H new ATOM 0 HD22 LEU A 59 5.705 7.776 -1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 59 6.968 8.818 -0.772 1.00 0.00 H new ATOM 891 N GLU A 60 9.378 6.335 2.399 1.00 0.00 N ATOM 892 CA GLU A 60 10.836 6.365 2.369 1.00 0.00 C ATOM 893 C GLU A 60 11.421 5.072 2.923 1.00 0.00 C ATOM 894 O GLU A 60 12.443 4.585 2.441 1.00 0.00 O ATOM 895 CB GLU A 60 11.357 7.557 3.171 1.00 0.00 C ATOM 896 CG GLU A 60 11.038 8.903 2.541 1.00 0.00 C ATOM 897 CD GLU A 60 11.263 10.060 3.495 1.00 0.00 C ATOM 898 OE1 GLU A 60 12.191 9.972 4.326 1.00 0.00 O ATOM 899 OE2 GLU A 60 10.511 11.053 3.412 1.00 0.00 O ATOM 0 H GLU A 60 8.953 7.032 3.010 1.00 0.00 H new ATOM 0 HA GLU A 60 11.150 6.467 1.330 1.00 0.00 H new ATOM 0 HB2 GLU A 60 10.929 7.524 4.173 1.00 0.00 H new ATOM 0 HB3 GLU A 60 12.437 7.465 3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 60 11.658 9.041 1.655 1.00 0.00 H new ATOM 0 HG3 GLU A 60 10.000 8.908 2.208 1.00 0.00 H new ATOM 906 N ALA A 61 10.767 4.522 3.940 1.00 0.00 N ATOM 907 CA ALA A 61 11.224 3.285 4.562 1.00 0.00 C ATOM 908 C ALA A 61 10.961 2.085 3.659 1.00 0.00 C ATOM 909 O ALA A 61 11.723 1.118 3.659 1.00 0.00 O ATOM 910 CB ALA A 61 10.548 3.093 5.908 1.00 0.00 C ATOM 0 H ALA A 61 9.919 4.913 4.351 1.00 0.00 H new ATOM 0 HA ALA A 61 12.301 3.360 4.715 1.00 0.00 H new ATOM 0 HB1 ALA A 61 10.898 2.166 6.362 1.00 0.00 H new ATOM 0 HB2 ALA A 61 10.792 3.931 6.561 1.00 0.00 H new ATOM 0 HB3 ALA A 61 9.468 3.044 5.769 1.00 0.00 H new ATOM 916 N VAL A 62 9.877 2.151 2.892 1.00 0.00 N ATOM 917 CA VAL A 62 9.517 1.066 1.987 1.00 0.00 C ATOM 918 C VAL A 62 10.549 0.921 0.876 1.00 0.00 C ATOM 919 O VAL A 62 11.076 -0.166 0.640 1.00 0.00 O ATOM 920 CB VAL A 62 8.125 1.286 1.370 1.00 0.00 C ATOM 921 CG1 VAL A 62 7.694 0.063 0.575 1.00 0.00 C ATOM 922 CG2 VAL A 62 7.115 1.606 2.460 1.00 0.00 C ATOM 0 H VAL A 62 9.234 2.943 2.879 1.00 0.00 H new ATOM 0 HA VAL A 62 9.494 0.150 2.577 1.00 0.00 H new ATOM 0 HB VAL A 62 8.174 2.133 0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 62 6.707 0.237 0.146 1.00 0.00 H new ATOM 0 HG12 VAL A 62 8.410 -0.121 -0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 62 7.655 -0.804 1.234 1.00 0.00 H new ATOM 0 HG21 VAL A 62 6.133 1.760 2.012 1.00 0.00 H new ATOM 0 HG22 VAL A 62 7.066 0.777 3.166 1.00 0.00 H new ATOM 0 HG23 VAL A 62 7.420 2.511 2.985 1.00 0.00 H new ATOM 932 N ARG A 63 10.831 2.020 0.190 1.00 0.00 N ATOM 933 CA ARG A 63 11.835 2.014 -0.864 1.00 0.00 C ATOM 934 C ARG A 63 13.157 1.472 -0.327 1.00 0.00 C ATOM 935 O ARG A 63 13.831 0.675 -0.981 1.00 0.00 O ATOM 936 CB ARG A 63 12.038 3.428 -1.416 1.00 0.00 C ATOM 937 CG ARG A 63 10.751 4.106 -1.864 1.00 0.00 C ATOM 938 CD ARG A 63 10.895 5.619 -1.871 1.00 0.00 C ATOM 939 NE ARG A 63 10.502 6.201 -3.150 1.00 0.00 N ATOM 940 CZ ARG A 63 10.628 7.492 -3.441 1.00 0.00 C ATOM 941 NH1 ARG A 63 11.135 8.329 -2.546 1.00 0.00 N ATOM 942 NH2 ARG A 63 10.247 7.947 -4.627 1.00 0.00 N ATOM 0 H ARG A 63 10.381 2.923 0.343 1.00 0.00 H new ATOM 0 HA ARG A 63 11.487 1.369 -1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 63 12.513 4.042 -0.650 1.00 0.00 H new ATOM 0 HB3 ARG A 63 12.726 3.383 -2.260 1.00 0.00 H new ATOM 0 HG2 ARG A 63 10.484 3.760 -2.862 1.00 0.00 H new ATOM 0 HG3 ARG A 63 9.936 3.820 -1.199 1.00 0.00 H new ATOM 0 HD2 ARG A 63 10.283 6.045 -1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 63 11.929 5.885 -1.654 1.00 0.00 H new ATOM 0 HE ARG A 63 10.109 5.583 -3.860 1.00 0.00 H new ATOM 0 HH11 ARG A 63 11.429 7.982 -1.633 1.00 0.00 H new ATOM 0 HH12 ARG A 63 11.231 9.319 -2.771 1.00 0.00 H new ATOM 0 HH21 ARG A 63 9.856 7.306 -5.318 1.00 0.00 H new ATOM 0 HH22 ARG A 63 10.344 8.938 -4.848 1.00 0.00 H new ATOM 956 N GLN A 64 13.522 1.928 0.868 1.00 0.00 N ATOM 957 CA GLN A 64 14.768 1.523 1.510 1.00 0.00 C ATOM 958 C GLN A 64 14.801 0.027 1.818 1.00 0.00 C ATOM 959 O GLN A 64 15.797 -0.644 1.550 1.00 0.00 O ATOM 960 CB GLN A 64 14.972 2.316 2.802 1.00 0.00 C ATOM 961 CG GLN A 64 15.448 3.741 2.572 1.00 0.00 C ATOM 962 CD GLN A 64 14.911 4.708 3.609 1.00 0.00 C ATOM 963 OE1 GLN A 64 14.577 4.315 4.726 1.00 0.00 O ATOM 964 NE2 GLN A 64 14.825 5.982 3.242 1.00 0.00 N ATOM 0 H GLN A 64 12.966 2.585 1.416 1.00 0.00 H new ATOM 0 HA GLN A 64 15.576 1.735 0.809 1.00 0.00 H new ATOM 0 HB2 GLN A 64 14.033 2.340 3.356 1.00 0.00 H new ATOM 0 HB3 GLN A 64 15.698 1.796 3.427 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.538 3.764 2.589 1.00 0.00 H new ATOM 0 HG3 GLN A 64 15.138 4.068 1.580 1.00 0.00 H new ATOM 0 HE21 GLN A 64 15.113 6.263 2.305 1.00 0.00 H new ATOM 0 HE22 GLN A 64 14.471 6.679 3.897 1.00 0.00 H new ATOM 973 N GLU A 65 13.727 -0.488 2.414 1.00 0.00 N ATOM 974 CA GLU A 65 13.676 -1.898 2.797 1.00 0.00 C ATOM 975 C GLU A 65 13.631 -2.803 1.572 1.00 0.00 C ATOM 976 O GLU A 65 14.276 -3.851 1.541 1.00 0.00 O ATOM 977 CB GLU A 65 12.466 -2.170 3.692 1.00 0.00 C ATOM 978 CG GLU A 65 11.135 -1.953 2.996 1.00 0.00 C ATOM 979 CD GLU A 65 9.950 -2.224 3.903 1.00 0.00 C ATOM 980 OE1 GLU A 65 10.172 -2.545 5.090 1.00 0.00 O ATOM 981 OE2 GLU A 65 8.801 -2.113 3.428 1.00 0.00 O ATOM 0 H GLU A 65 12.887 0.044 2.641 1.00 0.00 H new ATOM 0 HA GLU A 65 14.586 -2.121 3.354 1.00 0.00 H new ATOM 0 HB2 GLU A 65 12.515 -3.198 4.052 1.00 0.00 H new ATOM 0 HB3 GLU A 65 12.519 -1.522 4.567 1.00 0.00 H new ATOM 0 HG2 GLU A 65 11.082 -0.927 2.633 1.00 0.00 H new ATOM 0 HG3 GLU A 65 11.076 -2.603 2.123 1.00 0.00 H new ATOM 988 N MET A 66 12.867 -2.398 0.565 1.00 0.00 N ATOM 989 CA MET A 66 12.762 -3.173 -0.664 1.00 0.00 C ATOM 990 C MET A 66 14.139 -3.360 -1.290 1.00 0.00 C ATOM 991 O MET A 66 14.429 -4.393 -1.893 1.00 0.00 O ATOM 992 CB MET A 66 11.829 -2.475 -1.655 1.00 0.00 C ATOM 993 CG MET A 66 10.396 -2.981 -1.605 1.00 0.00 C ATOM 994 SD MET A 66 10.257 -4.715 -2.079 1.00 0.00 S ATOM 995 CE MET A 66 8.492 -4.851 -2.353 1.00 0.00 C ATOM 0 H MET A 66 12.314 -1.541 0.575 1.00 0.00 H new ATOM 0 HA MET A 66 12.349 -4.152 -0.421 1.00 0.00 H new ATOM 0 HB2 MET A 66 11.834 -1.404 -1.453 1.00 0.00 H new ATOM 0 HB3 MET A 66 12.218 -2.611 -2.664 1.00 0.00 H new ATOM 0 HG2 MET A 66 10.004 -2.851 -0.596 1.00 0.00 H new ATOM 0 HG3 MET A 66 9.777 -2.376 -2.268 1.00 0.00 H new ATOM 0 HE1 MET A 66 8.306 -5.501 -3.208 1.00 0.00 H new ATOM 0 HE2 MET A 66 8.018 -5.273 -1.467 1.00 0.00 H new ATOM 0 HE3 MET A 66 8.077 -3.863 -2.551 1.00 0.00 H new ATOM 1200 N VAL A 82 6.382 -7.926 2.360 1.00 0.00 N ATOM 1201 CA VAL A 82 5.263 -8.416 1.564 1.00 0.00 C ATOM 1202 C VAL A 82 4.380 -9.354 2.378 1.00 0.00 C ATOM 1203 O VAL A 82 3.186 -9.487 2.110 1.00 0.00 O ATOM 1204 CB VAL A 82 5.749 -9.154 0.302 1.00 0.00 C ATOM 1205 CG1 VAL A 82 4.592 -9.384 -0.657 1.00 0.00 C ATOM 1206 CG2 VAL A 82 6.868 -8.377 -0.374 1.00 0.00 C ATOM 0 HA VAL A 82 4.684 -7.543 1.264 1.00 0.00 H new ATOM 0 HB VAL A 82 6.144 -10.126 0.599 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.952 -9.906 -1.543 1.00 0.00 H new ATOM 0 HG12 VAL A 82 3.827 -9.986 -0.167 1.00 0.00 H new ATOM 0 HG13 VAL A 82 4.166 -8.424 -0.950 1.00 0.00 H new ATOM 0 HG21 VAL A 82 7.198 -8.914 -1.263 1.00 0.00 H new ATOM 0 HG22 VAL A 82 6.504 -7.390 -0.660 1.00 0.00 H new ATOM 0 HG23 VAL A 82 7.705 -8.269 0.316 1.00 0.00 H new ATOM 1216 N GLY A 83 4.973 -9.997 3.378 1.00 0.00 N ATOM 1217 CA GLY A 83 4.223 -10.913 4.217 1.00 0.00 C ATOM 1218 C GLY A 83 3.214 -10.197 5.092 1.00 0.00 C ATOM 1219 O GLY A 83 2.079 -10.651 5.242 1.00 0.00 O ATOM 0 H GLY A 83 5.959 -9.900 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 83 3.706 -11.637 3.588 1.00 0.00 H new ATOM 0 HA3 GLY A 83 4.914 -11.474 4.847 1.00 0.00 H new ATOM 1223 N ALA A 84 3.623 -9.069 5.665 1.00 0.00 N ATOM 1224 CA ALA A 84 2.739 -8.283 6.516 1.00 0.00 C ATOM 1225 C ALA A 84 1.562 -7.737 5.714 1.00 0.00 C ATOM 1226 O ALA A 84 0.411 -7.826 6.141 1.00 0.00 O ATOM 1227 CB ALA A 84 3.509 -7.149 7.174 1.00 0.00 C ATOM 0 H ALA A 84 4.560 -8.680 5.555 1.00 0.00 H new ATOM 0 HA ALA A 84 2.345 -8.934 7.297 1.00 0.00 H new ATOM 0 HB1 ALA A 84 2.835 -6.571 7.806 1.00 0.00 H new ATOM 0 HB2 ALA A 84 4.314 -7.561 7.783 1.00 0.00 H new ATOM 0 HB3 ALA A 84 3.930 -6.501 6.405 1.00 0.00 H new ATOM 1233 N LEU A 85 1.860 -7.183 4.542 1.00 0.00 N ATOM 1234 CA LEU A 85 0.828 -6.643 3.664 1.00 0.00 C ATOM 1235 C LEU A 85 -0.254 -7.681 3.413 1.00 0.00 C ATOM 1236 O LEU A 85 -1.445 -7.404 3.556 1.00 0.00 O ATOM 1237 CB LEU A 85 1.441 -6.217 2.331 1.00 0.00 C ATOM 1238 CG LEU A 85 0.549 -5.331 1.455 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -0.147 -4.265 2.290 1.00 0.00 C ATOM 1240 CD2 LEU A 85 1.364 -4.690 0.343 1.00 0.00 C ATOM 0 H LEU A 85 2.809 -7.097 4.179 1.00 0.00 H new ATOM 0 HA LEU A 85 0.383 -5.776 4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 85 2.371 -5.684 2.531 1.00 0.00 H new ATOM 0 HB3 LEU A 85 1.702 -7.112 1.767 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.218 -5.961 1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -0.774 -3.649 1.645 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -0.766 -4.744 3.048 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.600 -3.637 2.775 1.00 0.00 H new ATOM 0 HD21 LEU A 85 0.715 -4.064 -0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 85 2.154 -4.077 0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 85 1.808 -5.468 -0.277 1.00 0.00 H new ATOM 1252 N MET A 86 0.176 -8.885 3.056 1.00 0.00 N ATOM 1253 CA MET A 86 -0.749 -9.979 2.781 1.00 0.00 C ATOM 1254 C MET A 86 -1.773 -10.112 3.902 1.00 0.00 C ATOM 1255 O MET A 86 -2.968 -10.261 3.649 1.00 0.00 O ATOM 1256 CB MET A 86 0.017 -11.294 2.618 1.00 0.00 C ATOM 1257 CG MET A 86 0.597 -11.492 1.227 1.00 0.00 C ATOM 1258 SD MET A 86 0.923 -13.224 0.850 1.00 0.00 S ATOM 1259 CE MET A 86 2.071 -13.064 -0.515 1.00 0.00 C ATOM 0 H MET A 86 1.161 -9.129 2.950 1.00 0.00 H new ATOM 0 HA MET A 86 -1.275 -9.756 1.852 1.00 0.00 H new ATOM 0 HB2 MET A 86 0.826 -11.326 3.348 1.00 0.00 H new ATOM 0 HB3 MET A 86 -0.651 -12.125 2.846 1.00 0.00 H new ATOM 0 HG2 MET A 86 -0.095 -11.088 0.488 1.00 0.00 H new ATOM 0 HG3 MET A 86 1.524 -10.925 1.140 1.00 0.00 H new ATOM 0 HE1 MET A 86 2.366 -14.055 -0.860 1.00 0.00 H new ATOM 0 HE2 MET A 86 1.592 -12.523 -1.331 1.00 0.00 H new ATOM 0 HE3 MET A 86 2.954 -12.516 -0.186 1.00 0.00 H new ATOM 1269 N HIS A 87 -1.300 -10.030 5.141 1.00 0.00 N ATOM 1270 CA HIS A 87 -2.179 -10.110 6.299 1.00 0.00 C ATOM 1271 C HIS A 87 -3.110 -8.905 6.342 1.00 0.00 C ATOM 1272 O HIS A 87 -4.307 -9.039 6.595 1.00 0.00 O ATOM 1273 CB HIS A 87 -1.358 -10.182 7.587 1.00 0.00 C ATOM 1274 CG HIS A 87 -1.719 -11.342 8.462 1.00 0.00 C ATOM 1275 ND1 HIS A 87 -1.129 -12.584 8.347 1.00 0.00 N ATOM 1276 CD2 HIS A 87 -2.618 -11.446 9.469 1.00 0.00 C ATOM 1277 CE1 HIS A 87 -1.648 -13.400 9.247 1.00 0.00 C ATOM 1278 NE2 HIS A 87 -2.553 -12.734 9.940 1.00 0.00 N ATOM 0 H HIS A 87 -0.313 -9.908 5.368 1.00 0.00 H new ATOM 0 HA HIS A 87 -2.779 -11.016 6.214 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -0.300 -10.246 7.331 1.00 0.00 H new ATOM 0 HB3 HIS A 87 -1.495 -9.258 8.148 1.00 0.00 H new ATOM 0 HD2 HIS A 87 -3.265 -10.662 9.834 1.00 0.00 H new ATOM 0 HE1 HIS A 87 -1.378 -14.436 9.391 1.00 0.00 H new ATOM 0 HE2 HIS A 87 -3.114 -13.115 10.702 1.00 0.00 H new ATOM 1287 N VAL A 88 -2.551 -7.728 6.081 1.00 0.00 N ATOM 1288 CA VAL A 88 -3.333 -6.500 6.061 1.00 0.00 C ATOM 1289 C VAL A 88 -4.496 -6.625 5.085 1.00 0.00 C ATOM 1290 O VAL A 88 -5.618 -6.213 5.380 1.00 0.00 O ATOM 1291 CB VAL A 88 -2.470 -5.289 5.664 1.00 0.00 C ATOM 1292 CG1 VAL A 88 -3.303 -4.017 5.649 1.00 0.00 C ATOM 1293 CG2 VAL A 88 -1.283 -5.148 6.604 1.00 0.00 C ATOM 0 H VAL A 88 -1.559 -7.600 5.881 1.00 0.00 H new ATOM 0 HA VAL A 88 -3.714 -6.342 7.070 1.00 0.00 H new ATOM 0 HB VAL A 88 -2.089 -5.455 4.656 1.00 0.00 H new ATOM 0 HG11 VAL A 88 -2.674 -3.173 5.366 1.00 0.00 H new ATOM 0 HG12 VAL A 88 -4.115 -4.122 4.929 1.00 0.00 H new ATOM 0 HG13 VAL A 88 -3.719 -3.843 6.641 1.00 0.00 H new ATOM 0 HG21 VAL A 88 -0.684 -4.287 6.308 1.00 0.00 H new ATOM 0 HG22 VAL A 88 -1.641 -5.007 7.624 1.00 0.00 H new ATOM 0 HG23 VAL A 88 -0.671 -6.049 6.555 1.00 0.00 H new ATOM 1303 N MET A 89 -4.215 -7.197 3.920 1.00 0.00 N ATOM 1304 CA MET A 89 -5.236 -7.399 2.901 1.00 0.00 C ATOM 1305 C MET A 89 -6.309 -8.356 3.405 1.00 0.00 C ATOM 1306 O MET A 89 -7.480 -8.240 3.046 1.00 0.00 O ATOM 1307 CB MET A 89 -4.605 -7.939 1.616 1.00 0.00 C ATOM 1308 CG MET A 89 -3.491 -7.058 1.071 1.00 0.00 C ATOM 1309 SD MET A 89 -3.956 -5.316 0.999 1.00 0.00 S ATOM 1310 CE MET A 89 -5.191 -5.349 -0.296 1.00 0.00 C ATOM 0 H MET A 89 -3.287 -7.529 3.658 1.00 0.00 H new ATOM 0 HA MET A 89 -5.703 -6.438 2.684 1.00 0.00 H new ATOM 0 HB2 MET A 89 -4.209 -8.936 1.806 1.00 0.00 H new ATOM 0 HB3 MET A 89 -5.380 -8.044 0.856 1.00 0.00 H new ATOM 0 HG2 MET A 89 -2.606 -7.168 1.698 1.00 0.00 H new ATOM 0 HG3 MET A 89 -3.219 -7.399 0.072 1.00 0.00 H new ATOM 0 HE1 MET A 89 -4.928 -4.625 -1.068 1.00 0.00 H new ATOM 0 HE2 MET A 89 -5.233 -6.347 -0.733 1.00 0.00 H new ATOM 0 HE3 MET A 89 -6.165 -5.095 0.123 1.00 0.00 H new