USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 HIS : no HE2:sc= -10.5! C(o=-10!,f=-12!) USER MOD Single : A 18 GLN : amide:sc= -0.19 K(o=-0.19,f=-1.8!) USER MOD Single : A 20 MET CE :methyl 162:sc= -2.66 (180deg=-5.14!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 23 GLN : amide:sc= -5.11! C(o=-5.1!,f=-10!) USER MOD Single : A 30 CYS SG : rot 140:sc= 1.49 USER MOD Single : A 34 GLN : amide:sc= -0.622 X(o=-0.62,f=-0.95) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.283 K(o=-0.28,f=-1.9!) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 43 HIS : no HD1:sc= -0.717 X(o=-0.72,f=-1.2) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.791 F(o=-2.6,f=-0.79) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 14 7.329 -3.950 -11.620 1.00 0.00 N ATOM 154 CA GLU A 14 6.388 -4.965 -11.178 1.00 0.00 C ATOM 155 C GLU A 14 6.992 -5.792 -10.041 1.00 0.00 C ATOM 156 O GLU A 14 6.266 -6.352 -9.222 1.00 0.00 O ATOM 157 CB GLU A 14 5.963 -5.863 -12.343 1.00 0.00 C ATOM 158 CG GLU A 14 4.611 -6.522 -12.062 1.00 0.00 C ATOM 159 CD GLU A 14 3.458 -5.597 -12.456 1.00 0.00 C ATOM 160 OE1 GLU A 14 3.647 -4.368 -12.328 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.414 -6.139 -12.877 1.00 0.00 O ATOM 0 HA GLU A 14 5.495 -4.465 -10.802 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.901 -5.273 -13.258 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.718 -6.631 -12.509 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.537 -7.458 -12.616 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.537 -6.771 -11.003 1.00 0.00 H new ATOM 168 N LEU A 15 8.316 -5.841 -10.027 1.00 0.00 N ATOM 169 CA LEU A 15 9.026 -6.589 -9.004 1.00 0.00 C ATOM 170 C LEU A 15 8.734 -5.975 -7.634 1.00 0.00 C ATOM 171 O LEU A 15 8.203 -6.645 -6.750 1.00 0.00 O ATOM 172 CB LEU A 15 10.518 -6.668 -9.336 1.00 0.00 C ATOM 173 CG LEU A 15 11.096 -8.076 -9.497 1.00 0.00 C ATOM 174 CD1 LEU A 15 11.734 -8.253 -10.875 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.074 -8.399 -8.366 1.00 0.00 C ATOM 0 H LEU A 15 8.915 -5.375 -10.708 1.00 0.00 H new ATOM 0 HA LEU A 15 8.674 -7.620 -8.974 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.694 -6.117 -10.260 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.073 -6.157 -8.549 1.00 0.00 H new ATOM 0 HG LEU A 15 10.277 -8.792 -9.428 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.137 -9.262 -10.963 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.982 -8.094 -11.647 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.539 -7.529 -10.999 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.470 -9.405 -8.504 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.894 -7.681 -8.378 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.555 -8.341 -7.409 1.00 0.00 H new ATOM 187 N ARG A 16 9.093 -4.707 -7.500 1.00 0.00 N ATOM 188 CA ARG A 16 8.875 -3.995 -6.252 1.00 0.00 C ATOM 189 C ARG A 16 7.524 -4.383 -5.648 1.00 0.00 C ATOM 190 O ARG A 16 7.459 -4.849 -4.511 1.00 0.00 O ATOM 191 CB ARG A 16 8.914 -2.481 -6.468 1.00 0.00 C ATOM 192 CG ARG A 16 9.194 -1.747 -5.155 1.00 0.00 C ATOM 193 CD ARG A 16 7.893 -1.279 -4.500 1.00 0.00 C ATOM 194 NE ARG A 16 7.646 0.144 -4.823 1.00 0.00 N ATOM 195 CZ ARG A 16 8.362 1.162 -4.327 1.00 0.00 C ATOM 196 NH1 ARG A 16 9.373 0.921 -3.481 1.00 0.00 N ATOM 197 NH2 ARG A 16 8.067 2.422 -4.676 1.00 0.00 N ATOM 0 H ARG A 16 9.534 -4.154 -8.235 1.00 0.00 H new ATOM 0 HA ARG A 16 9.676 -4.274 -5.567 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.684 -2.234 -7.198 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.963 -2.144 -6.881 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.732 -2.406 -4.473 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.839 -0.889 -5.344 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.060 -1.889 -4.850 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.953 -1.410 -3.420 1.00 0.00 H new ATOM 0 HE ARG A 16 6.883 0.363 -5.463 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.598 -0.038 -3.215 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.918 1.696 -3.104 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.297 2.606 -5.319 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.612 3.197 -4.298 1.00 0.00 H new ATOM 211 N HIS A 17 6.479 -4.177 -6.436 1.00 0.00 N ATOM 212 CA HIS A 17 5.133 -4.499 -5.993 1.00 0.00 C ATOM 213 C HIS A 17 5.149 -5.821 -5.223 1.00 0.00 C ATOM 214 O HIS A 17 4.900 -5.846 -4.019 1.00 0.00 O ATOM 215 CB HIS A 17 4.161 -4.513 -7.174 1.00 0.00 C ATOM 216 CG HIS A 17 3.081 -5.563 -7.069 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.515 -6.169 -8.176 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.471 -6.108 -5.977 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.605 -7.038 -7.758 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.580 -6.998 -6.395 1.00 0.00 N ATOM 0 H HIS A 17 6.537 -3.791 -7.378 1.00 0.00 H new ATOM 0 HA HIS A 17 4.776 -3.726 -5.313 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.693 -3.532 -7.257 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.724 -4.677 -8.093 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.757 -5.980 -9.149 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.678 -5.857 -4.947 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.992 -7.667 -8.386 1.00 0.00 H new ATOM 228 N GLN A 18 5.446 -6.889 -5.950 1.00 0.00 N ATOM 229 CA GLN A 18 5.497 -8.211 -5.350 1.00 0.00 C ATOM 230 C GLN A 18 6.226 -8.157 -4.006 1.00 0.00 C ATOM 231 O GLN A 18 5.676 -8.559 -2.981 1.00 0.00 O ATOM 232 CB GLN A 18 6.163 -9.215 -6.294 1.00 0.00 C ATOM 233 CG GLN A 18 5.449 -10.568 -6.247 1.00 0.00 C ATOM 234 CD GLN A 18 6.433 -11.696 -5.930 1.00 0.00 C ATOM 235 OE1 GLN A 18 7.631 -11.585 -6.131 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.862 -12.786 -5.425 1.00 0.00 N ATOM 0 H GLN A 18 5.654 -6.865 -6.948 1.00 0.00 H new ATOM 0 HA GLN A 18 4.476 -8.548 -5.174 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.148 -8.827 -7.313 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.209 -9.342 -6.016 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.664 -10.543 -5.492 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.965 -10.761 -7.204 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.852 -12.813 -5.282 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.434 -13.595 -5.181 1.00 0.00 H new ATOM 245 N VAL A 19 7.451 -7.656 -4.053 1.00 0.00 N ATOM 246 CA VAL A 19 8.261 -7.543 -2.851 1.00 0.00 C ATOM 247 C VAL A 19 7.447 -6.849 -1.757 1.00 0.00 C ATOM 248 O VAL A 19 7.325 -7.366 -0.648 1.00 0.00 O ATOM 249 CB VAL A 19 9.572 -6.822 -3.169 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.362 -6.533 -1.892 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.413 -7.626 -4.164 1.00 0.00 C ATOM 0 H VAL A 19 7.903 -7.323 -4.905 1.00 0.00 H new ATOM 0 HA VAL A 19 8.532 -8.531 -2.478 1.00 0.00 H new ATOM 0 HB VAL A 19 9.325 -5.867 -3.634 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.290 -6.020 -2.146 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.768 -5.902 -1.231 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.593 -7.471 -1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.339 -7.091 -4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.646 -8.602 -3.738 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.854 -7.758 -5.090 1.00 0.00 H new ATOM 261 N MET A 20 6.912 -5.689 -2.108 1.00 0.00 N ATOM 262 CA MET A 20 6.114 -4.919 -1.169 1.00 0.00 C ATOM 263 C MET A 20 5.054 -5.797 -0.501 1.00 0.00 C ATOM 264 O MET A 20 5.118 -6.048 0.701 1.00 0.00 O ATOM 265 CB MET A 20 5.431 -3.765 -1.906 1.00 0.00 C ATOM 266 CG MET A 20 6.171 -2.448 -1.668 1.00 0.00 C ATOM 267 SD MET A 20 5.417 -1.142 -2.624 1.00 0.00 S ATOM 268 CE MET A 20 3.693 -1.522 -2.361 1.00 0.00 C ATOM 0 H MET A 20 7.015 -5.264 -3.029 1.00 0.00 H new ATOM 0 HA MET A 20 6.774 -4.528 -0.395 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.398 -3.980 -2.974 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.399 -3.673 -1.567 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.147 -2.194 -0.608 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.219 -2.555 -1.947 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.087 -0.650 -2.607 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.403 -2.357 -2.998 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.535 -1.791 -1.317 1.00 0.00 H new ATOM 278 N ILE A 21 4.103 -6.241 -1.311 1.00 0.00 N ATOM 279 CA ILE A 21 3.031 -7.086 -0.813 1.00 0.00 C ATOM 280 C ILE A 21 3.603 -8.093 0.186 1.00 0.00 C ATOM 281 O ILE A 21 3.151 -8.166 1.328 1.00 0.00 O ATOM 282 CB ILE A 21 2.276 -7.734 -1.976 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.377 -6.716 -2.681 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.493 -8.961 -1.505 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.629 -7.362 -3.849 1.00 0.00 C ATOM 0 H ILE A 21 4.053 -6.031 -2.308 1.00 0.00 H new ATOM 0 HA ILE A 21 2.293 -6.489 -0.277 1.00 0.00 H new ATOM 0 HB ILE A 21 3.006 -8.079 -2.708 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.661 -6.303 -1.970 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.980 -5.884 -3.046 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.966 -9.403 -2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.182 -9.693 -1.085 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.772 -8.663 -0.744 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.003 -6.617 -4.333 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.347 -7.752 -4.570 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.009 -8.178 -3.477 1.00 0.00 H new ATOM 297 N ASN A 22 4.590 -8.846 -0.280 1.00 0.00 N ATOM 298 CA ASN A 22 5.228 -9.846 0.559 1.00 0.00 C ATOM 299 C ASN A 22 5.627 -9.209 1.892 1.00 0.00 C ATOM 300 O ASN A 22 5.307 -9.736 2.956 1.00 0.00 O ATOM 301 CB ASN A 22 6.496 -10.390 -0.102 1.00 0.00 C ATOM 302 CG ASN A 22 6.600 -11.906 0.077 1.00 0.00 C ATOM 303 OD1 ASN A 22 6.343 -12.451 1.139 1.00 0.00 O ATOM 304 ND2 ASN A 22 6.990 -12.555 -1.016 1.00 0.00 N ATOM 0 H ASN A 22 4.963 -8.783 -1.227 1.00 0.00 H new ATOM 0 HA ASN A 22 4.520 -10.661 0.710 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.491 -10.145 -1.164 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.372 -9.908 0.332 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.090 -13.570 -0.998 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.189 -12.038 -1.872 1.00 0.00 H new ATOM 311 N GLN A 23 6.318 -8.083 1.790 1.00 0.00 N ATOM 312 CA GLN A 23 6.763 -7.368 2.974 1.00 0.00 C ATOM 313 C GLN A 23 5.575 -7.065 3.889 1.00 0.00 C ATOM 314 O GLN A 23 5.514 -7.553 5.016 1.00 0.00 O ATOM 315 CB GLN A 23 7.504 -6.085 2.594 1.00 0.00 C ATOM 316 CG GLN A 23 9.017 -6.266 2.725 1.00 0.00 C ATOM 317 CD GLN A 23 9.596 -6.957 1.488 1.00 0.00 C ATOM 318 OE1 GLN A 23 10.325 -6.373 0.703 1.00 0.00 O ATOM 319 NE2 GLN A 23 9.231 -8.229 1.359 1.00 0.00 N ATOM 0 H GLN A 23 6.581 -7.648 0.905 1.00 0.00 H new ATOM 0 HA GLN A 23 7.462 -8.004 3.517 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.255 -5.807 1.570 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.175 -5.267 3.235 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.493 -5.295 2.859 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.241 -6.856 3.614 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.618 -8.657 2.053 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.564 -8.777 0.566 1.00 0.00 H new ATOM 328 N PHE A 24 4.659 -6.261 3.369 1.00 0.00 N ATOM 329 CA PHE A 24 3.476 -5.887 4.125 1.00 0.00 C ATOM 330 C PHE A 24 2.861 -7.104 4.819 1.00 0.00 C ATOM 331 O PHE A 24 2.585 -7.066 6.017 1.00 0.00 O ATOM 332 CB PHE A 24 2.466 -5.320 3.124 1.00 0.00 C ATOM 333 CG PHE A 24 1.436 -4.376 3.747 1.00 0.00 C ATOM 334 CD1 PHE A 24 1.695 -3.043 3.823 1.00 0.00 C ATOM 335 CD2 PHE A 24 0.262 -4.869 4.223 1.00 0.00 C ATOM 336 CE1 PHE A 24 0.739 -2.166 4.401 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.694 -3.992 4.801 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.435 -2.659 4.878 1.00 0.00 C ATOM 0 H PHE A 24 4.712 -5.858 2.433 1.00 0.00 H new ATOM 0 HA PHE A 24 3.740 -5.160 4.893 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.006 -4.787 2.341 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.942 -6.147 2.644 1.00 0.00 H new ATOM 0 HD1 PHE A 24 2.627 -2.651 3.444 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.056 -5.927 4.162 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.945 -1.107 4.462 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.627 -4.384 5.179 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.162 -1.992 5.318 1.00 0.00 H new ATOM 348 N VAL A 25 2.663 -8.154 4.035 1.00 0.00 N ATOM 349 CA VAL A 25 2.086 -9.380 4.560 1.00 0.00 C ATOM 350 C VAL A 25 2.977 -9.920 5.680 1.00 0.00 C ATOM 351 O VAL A 25 2.488 -10.549 6.617 1.00 0.00 O ATOM 352 CB VAL A 25 1.875 -10.386 3.426 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.274 -11.690 3.954 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.003 -9.789 2.319 1.00 0.00 C ATOM 0 H VAL A 25 2.892 -8.181 3.041 1.00 0.00 H new ATOM 0 HA VAL A 25 1.104 -9.186 4.992 1.00 0.00 H new ATOM 0 HB VAL A 25 2.850 -10.617 2.997 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.134 -12.387 3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.948 -12.129 4.690 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.311 -11.484 4.421 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.869 -10.524 1.525 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.031 -9.516 2.729 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.488 -8.901 1.913 1.00 0.00 H new ATOM 364 N LEU A 26 4.268 -9.655 5.545 1.00 0.00 N ATOM 365 CA LEU A 26 5.231 -10.107 6.535 1.00 0.00 C ATOM 366 C LEU A 26 5.185 -9.176 7.748 1.00 0.00 C ATOM 367 O LEU A 26 4.922 -9.619 8.865 1.00 0.00 O ATOM 368 CB LEU A 26 6.622 -10.233 5.910 1.00 0.00 C ATOM 369 CG LEU A 26 6.963 -11.594 5.301 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.259 -11.524 4.491 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.021 -12.678 6.380 1.00 0.00 C ATOM 0 H LEU A 26 4.670 -9.133 4.766 1.00 0.00 H new ATOM 0 HA LEU A 26 4.973 -11.105 6.889 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.719 -9.475 5.133 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.364 -10.003 6.674 1.00 0.00 H new ATOM 0 HG LEU A 26 6.166 -11.868 4.610 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.478 -12.505 4.069 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.145 -10.799 3.685 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.078 -11.218 5.141 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.265 -13.636 5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.786 -12.421 7.113 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.053 -12.750 6.876 1.00 0.00 H new ATOM 383 N ALA A 27 5.443 -7.903 7.487 1.00 0.00 N ATOM 384 CA ALA A 27 5.433 -6.906 8.544 1.00 0.00 C ATOM 385 C ALA A 27 4.141 -7.037 9.352 1.00 0.00 C ATOM 386 O ALA A 27 4.177 -7.124 10.578 1.00 0.00 O ATOM 387 CB ALA A 27 5.601 -5.513 7.934 1.00 0.00 C ATOM 0 H ALA A 27 5.660 -7.539 6.559 1.00 0.00 H new ATOM 0 HA ALA A 27 6.266 -7.065 9.228 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.593 -4.765 8.727 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.548 -5.463 7.397 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.781 -5.317 7.243 1.00 0.00 H new ATOM 393 N ALA A 28 3.029 -7.047 8.631 1.00 0.00 N ATOM 394 CA ALA A 28 1.727 -7.166 9.265 1.00 0.00 C ATOM 395 C ALA A 28 1.529 -8.605 9.747 1.00 0.00 C ATOM 396 O ALA A 28 1.462 -8.857 10.949 1.00 0.00 O ATOM 397 CB ALA A 28 0.639 -6.725 8.285 1.00 0.00 C ATOM 0 H ALA A 28 3.003 -6.975 7.614 1.00 0.00 H new ATOM 0 HA ALA A 28 1.664 -6.514 10.136 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.337 -6.814 8.761 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.808 -5.688 7.996 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.670 -7.358 7.398 1.00 0.00 H new ATOM 403 N GLY A 29 1.440 -9.510 8.784 1.00 0.00 N ATOM 404 CA GLY A 29 1.251 -10.917 9.095 1.00 0.00 C ATOM 405 C GLY A 29 -0.164 -11.373 8.735 1.00 0.00 C ATOM 406 O GLY A 29 -0.705 -12.284 9.360 1.00 0.00 O ATOM 0 H GLY A 29 1.495 -9.297 7.788 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.980 -11.515 8.548 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.432 -11.086 10.156 1.00 0.00 H new ATOM 410 N CYS A 30 -0.725 -10.717 7.729 1.00 0.00 N ATOM 411 CA CYS A 30 -2.067 -11.043 7.279 1.00 0.00 C ATOM 412 C CYS A 30 -1.959 -11.787 5.946 1.00 0.00 C ATOM 413 O CYS A 30 -0.860 -12.104 5.495 1.00 0.00 O ATOM 414 CB CYS A 30 -2.945 -9.796 7.168 1.00 0.00 C ATOM 415 SG CYS A 30 -3.800 -9.487 8.756 1.00 0.00 S ATOM 0 H CYS A 30 -0.274 -9.961 7.213 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.554 -11.685 8.013 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.334 -8.934 6.901 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.677 -9.927 6.371 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.802 -8.211 9.007 1.00 0.00 H new ATOM 421 N ALA A 31 -3.116 -12.042 5.352 1.00 0.00 N ATOM 422 CA ALA A 31 -3.166 -12.742 4.080 1.00 0.00 C ATOM 423 C ALA A 31 -2.315 -11.989 3.055 1.00 0.00 C ATOM 424 O ALA A 31 -1.980 -10.823 3.258 1.00 0.00 O ATOM 425 CB ALA A 31 -4.622 -12.888 3.634 1.00 0.00 C ATOM 0 H ALA A 31 -4.026 -11.776 5.729 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.753 -13.746 4.178 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.659 -13.413 2.680 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.177 -13.455 4.382 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.069 -11.900 3.522 1.00 0.00 H new ATOM 431 N ALA A 32 -1.990 -12.686 1.977 1.00 0.00 N ATOM 432 CA ALA A 32 -1.185 -12.098 0.920 1.00 0.00 C ATOM 433 C ALA A 32 -2.067 -11.198 0.053 1.00 0.00 C ATOM 434 O ALA A 32 -1.680 -10.080 -0.283 1.00 0.00 O ATOM 435 CB ALA A 32 -0.513 -13.209 0.111 1.00 0.00 C ATOM 0 H ALA A 32 -2.270 -13.653 1.812 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.394 -11.477 1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.091 -12.767 -0.682 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.126 -13.801 0.767 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.276 -13.851 -0.329 1.00 0.00 H new ATOM 441 N ASP A 33 -3.237 -11.720 -0.286 1.00 0.00 N ATOM 442 CA ASP A 33 -4.178 -10.978 -1.107 1.00 0.00 C ATOM 443 C ASP A 33 -4.469 -9.628 -0.449 1.00 0.00 C ATOM 444 O ASP A 33 -4.505 -8.599 -1.123 1.00 0.00 O ATOM 445 CB ASP A 33 -5.502 -11.731 -1.246 1.00 0.00 C ATOM 446 CG ASP A 33 -6.335 -11.816 0.035 1.00 0.00 C ATOM 447 OD1 ASP A 33 -6.127 -12.795 0.784 1.00 0.00 O ATOM 448 OD2 ASP A 33 -7.161 -10.899 0.237 1.00 0.00 O ATOM 0 H ASP A 33 -3.554 -12.648 -0.007 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.733 -10.846 -2.093 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.099 -11.246 -2.018 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.293 -12.743 -1.593 1.00 0.00 H new ATOM 453 N GLN A 34 -4.668 -9.674 0.860 1.00 0.00 N ATOM 454 CA GLN A 34 -4.955 -8.467 1.616 1.00 0.00 C ATOM 455 C GLN A 34 -3.992 -7.348 1.215 1.00 0.00 C ATOM 456 O GLN A 34 -4.422 -6.262 0.831 1.00 0.00 O ATOM 457 CB GLN A 34 -4.888 -8.735 3.121 1.00 0.00 C ATOM 458 CG GLN A 34 -6.156 -9.438 3.610 1.00 0.00 C ATOM 459 CD GLN A 34 -7.377 -8.528 3.465 1.00 0.00 C ATOM 460 OE1 GLN A 34 -8.053 -8.510 2.449 1.00 0.00 O ATOM 461 NE2 GLN A 34 -7.622 -7.776 4.534 1.00 0.00 N ATOM 0 H GLN A 34 -4.636 -10.528 1.416 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.970 -8.147 1.382 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.017 -9.350 3.346 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.760 -7.794 3.656 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.311 -10.354 3.040 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.036 -9.728 4.654 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.016 -7.840 5.352 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -8.416 -7.135 4.536 1.00 0.00 H new ATOM 470 N ALA A 35 -2.706 -7.652 1.318 1.00 0.00 N ATOM 471 CA ALA A 35 -1.678 -6.685 0.971 1.00 0.00 C ATOM 472 C ALA A 35 -2.084 -5.955 -0.311 1.00 0.00 C ATOM 473 O ALA A 35 -2.302 -4.744 -0.298 1.00 0.00 O ATOM 474 CB ALA A 35 -0.332 -7.398 0.835 1.00 0.00 C ATOM 0 H ALA A 35 -2.353 -8.554 1.637 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.572 -5.937 1.757 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.439 -6.673 0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.076 -7.876 1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.398 -8.154 0.053 1.00 0.00 H new ATOM 480 N LYS A 36 -2.172 -6.722 -1.388 1.00 0.00 N ATOM 481 CA LYS A 36 -2.547 -6.163 -2.676 1.00 0.00 C ATOM 482 C LYS A 36 -3.660 -5.132 -2.475 1.00 0.00 C ATOM 483 O LYS A 36 -3.454 -3.940 -2.695 1.00 0.00 O ATOM 484 CB LYS A 36 -2.911 -7.278 -3.658 1.00 0.00 C ATOM 485 CG LYS A 36 -2.866 -6.773 -5.102 1.00 0.00 C ATOM 486 CD LYS A 36 -2.664 -7.931 -6.081 1.00 0.00 C ATOM 487 CE LYS A 36 -3.989 -8.637 -6.375 1.00 0.00 C ATOM 488 NZ LYS A 36 -3.983 -9.201 -7.744 1.00 0.00 N ATOM 0 H LYS A 36 -1.990 -7.726 -1.395 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.703 -5.638 -3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.220 -8.112 -3.539 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.908 -7.656 -3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.793 -6.250 -5.337 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.056 -6.052 -5.214 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.234 -7.556 -7.010 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.952 -8.644 -5.665 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.153 -9.433 -5.648 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.814 -7.933 -6.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.889 -9.677 -7.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.848 -8.435 -8.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.207 -9.888 -7.833 1.00 0.00 H new ATOM 502 N GLN A 37 -4.815 -5.630 -2.059 1.00 0.00 N ATOM 503 CA GLN A 37 -5.961 -4.767 -1.826 1.00 0.00 C ATOM 504 C GLN A 37 -5.558 -3.570 -0.962 1.00 0.00 C ATOM 505 O GLN A 37 -5.531 -2.437 -1.439 1.00 0.00 O ATOM 506 CB GLN A 37 -7.111 -5.545 -1.183 1.00 0.00 C ATOM 507 CG GLN A 37 -7.293 -6.908 -1.853 1.00 0.00 C ATOM 508 CD GLN A 37 -8.761 -7.151 -2.211 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.664 -6.498 -1.715 1.00 0.00 O ATOM 510 NE2 GLN A 37 -8.947 -8.124 -3.099 1.00 0.00 N ATOM 0 H GLN A 37 -4.982 -6.620 -1.877 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.311 -4.394 -2.788 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.913 -5.682 -0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.034 -4.970 -1.264 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.682 -6.959 -2.754 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.943 -7.695 -1.185 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.146 -8.631 -3.475 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.891 -8.363 -3.404 1.00 0.00 H new ATOM 519 N LEU A 38 -5.253 -3.864 0.294 1.00 0.00 N ATOM 520 CA LEU A 38 -4.852 -2.826 1.228 1.00 0.00 C ATOM 521 C LEU A 38 -3.928 -1.835 0.518 1.00 0.00 C ATOM 522 O LEU A 38 -4.286 -0.674 0.327 1.00 0.00 O ATOM 523 CB LEU A 38 -4.239 -3.445 2.486 1.00 0.00 C ATOM 524 CG LEU A 38 -5.167 -3.561 3.697 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.401 -4.402 3.364 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.415 -4.104 4.914 1.00 0.00 C ATOM 0 H LEU A 38 -5.276 -4.805 0.686 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.722 -2.264 1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.874 -4.441 2.236 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.372 -2.851 2.774 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.518 -2.562 3.955 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.044 -4.469 4.242 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.950 -3.934 2.547 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.089 -5.403 3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.097 -4.177 5.761 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.016 -5.092 4.684 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.595 -3.431 5.165 1.00 0.00 H new ATOM 538 N LEU A 39 -2.757 -2.330 0.145 1.00 0.00 N ATOM 539 CA LEU A 39 -1.779 -1.502 -0.541 1.00 0.00 C ATOM 540 C LEU A 39 -2.489 -0.644 -1.589 1.00 0.00 C ATOM 541 O LEU A 39 -2.539 0.579 -1.466 1.00 0.00 O ATOM 542 CB LEU A 39 -0.653 -2.366 -1.112 1.00 0.00 C ATOM 543 CG LEU A 39 0.511 -2.665 -0.165 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.422 -3.750 -0.741 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.282 -1.388 0.175 1.00 0.00 C ATOM 0 H LEU A 39 -2.463 -3.294 0.305 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.300 -0.818 0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.080 -3.313 -1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.256 -1.871 -1.998 1.00 0.00 H new ATOM 0 HG LEU A 39 0.102 -3.052 0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.241 -3.943 -0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.849 -4.665 -0.890 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.826 -3.416 -1.697 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.104 -1.628 0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.680 -0.949 -0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.612 -0.676 0.658 1.00 0.00 H new ATOM 557 N GLN A 40 -3.021 -1.319 -2.598 1.00 0.00 N ATOM 558 CA GLN A 40 -3.725 -0.633 -3.668 1.00 0.00 C ATOM 559 C GLN A 40 -4.693 0.401 -3.089 1.00 0.00 C ATOM 560 O GLN A 40 -4.601 1.587 -3.404 1.00 0.00 O ATOM 561 CB GLN A 40 -4.461 -1.629 -4.566 1.00 0.00 C ATOM 562 CG GLN A 40 -4.196 -1.335 -6.044 1.00 0.00 C ATOM 563 CD GLN A 40 -5.359 -1.812 -6.916 1.00 0.00 C ATOM 564 OE1 GLN A 40 -5.991 -2.823 -6.655 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.606 -1.031 -7.963 1.00 0.00 N ATOM 0 H GLN A 40 -2.979 -2.333 -2.697 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.992 -0.111 -4.283 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.139 -2.643 -4.330 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.532 -1.580 -4.368 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.047 -0.264 -6.184 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.276 -1.828 -6.357 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.039 -0.199 -8.124 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.363 -1.264 -8.606 1.00 0.00 H new ATOM 574 N ALA A 41 -5.598 -0.085 -2.253 1.00 0.00 N ATOM 575 CA ALA A 41 -6.581 0.783 -1.626 1.00 0.00 C ATOM 576 C ALA A 41 -5.864 1.946 -0.938 1.00 0.00 C ATOM 577 O ALA A 41 -6.466 2.987 -0.683 1.00 0.00 O ATOM 578 CB ALA A 41 -7.436 -0.032 -0.654 1.00 0.00 C ATOM 0 H ALA A 41 -5.672 -1.069 -1.995 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.252 1.206 -2.374 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.173 0.619 -0.184 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.948 -0.826 -1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.797 -0.470 0.113 1.00 0.00 H new ATOM 584 N ALA A 42 -4.587 1.729 -0.657 1.00 0.00 N ATOM 585 CA ALA A 42 -3.781 2.746 -0.003 1.00 0.00 C ATOM 586 C ALA A 42 -2.801 3.342 -1.015 1.00 0.00 C ATOM 587 O ALA A 42 -1.722 3.801 -0.643 1.00 0.00 O ATOM 588 CB ALA A 42 -3.071 2.135 1.207 1.00 0.00 C ATOM 0 H ALA A 42 -4.091 0.864 -0.870 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.410 3.557 0.364 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.466 2.898 1.698 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.812 1.753 1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.428 1.319 0.878 1.00 0.00 H new ATOM 594 N HIS A 43 -3.211 3.316 -2.275 1.00 0.00 N ATOM 595 CA HIS A 43 -2.383 3.849 -3.343 1.00 0.00 C ATOM 596 C HIS A 43 -0.997 3.201 -3.288 1.00 0.00 C ATOM 597 O HIS A 43 -0.020 3.777 -3.765 1.00 0.00 O ATOM 598 CB HIS A 43 -2.326 5.376 -3.277 1.00 0.00 C ATOM 599 CG HIS A 43 -3.383 5.992 -2.392 1.00 0.00 C ATOM 600 ND1 HIS A 43 -3.119 6.442 -1.110 1.00 0.00 N ATOM 601 CD2 HIS A 43 -4.707 6.229 -2.617 1.00 0.00 C ATOM 602 CE1 HIS A 43 -4.240 6.924 -0.596 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.224 6.791 -1.532 1.00 0.00 N ATOM 0 H HIS A 43 -4.106 2.934 -2.580 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.825 3.602 -4.308 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.343 5.677 -2.915 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.432 5.777 -4.285 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -5.244 5.998 -3.525 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -4.355 7.348 0.391 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -6.196 7.076 -1.417 1.00 0.00 H new ATOM 611 N TRP A 44 -0.957 2.013 -2.703 1.00 0.00 N ATOM 612 CA TRP A 44 0.292 1.282 -2.580 1.00 0.00 C ATOM 613 C TRP A 44 1.183 2.031 -1.587 1.00 0.00 C ATOM 614 O TRP A 44 2.408 1.940 -1.655 1.00 0.00 O ATOM 615 CB TRP A 44 0.952 1.089 -3.947 1.00 0.00 C ATOM 616 CG TRP A 44 0.101 0.297 -4.943 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.924 0.737 -5.685 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.246 -1.100 -5.276 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.449 -0.270 -6.469 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.715 -1.422 -6.212 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.158 -2.059 -4.802 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.856 -2.705 -6.755 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.003 -3.336 -5.354 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.041 -3.677 -6.297 1.00 0.00 C ATOM 0 H TRP A 44 -1.770 1.539 -2.309 1.00 0.00 H new ATOM 0 HA TRP A 44 0.114 0.277 -2.198 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.175 2.067 -4.373 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.904 0.576 -3.810 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.293 1.752 -5.671 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.232 -0.185 -7.118 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.918 -1.829 -4.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.616 -2.932 -7.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.679 -4.111 -5.024 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.014 -4.687 -6.675 1.00 0.00 H new ATOM 635 N GLN A 45 0.533 2.754 -0.687 1.00 0.00 N ATOM 636 CA GLN A 45 1.251 3.518 0.318 1.00 0.00 C ATOM 637 C GLN A 45 1.503 2.659 1.559 1.00 0.00 C ATOM 638 O GLN A 45 0.850 2.838 2.586 1.00 0.00 O ATOM 639 CB GLN A 45 0.492 4.796 0.682 1.00 0.00 C ATOM 640 CG GLN A 45 0.408 5.744 -0.517 1.00 0.00 C ATOM 641 CD GLN A 45 1.774 5.901 -1.188 1.00 0.00 C ATOM 642 OE1 GLN A 45 2.036 4.974 -2.106 1.00 0.00 O flip ATOM 643 NE2 GLN A 45 2.540 6.803 -0.893 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.483 2.827 -0.633 1.00 0.00 H new ATOM 0 HA GLN A 45 2.214 3.812 -0.098 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.512 4.543 1.021 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.992 5.296 1.512 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.314 5.361 -1.238 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.045 6.718 -0.190 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.277 7.482 -0.179 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.443 6.878 -1.360 1.00 0.00 H new ATOM 652 N PHE A 46 2.451 1.743 1.423 1.00 0.00 N ATOM 653 CA PHE A 46 2.797 0.855 2.520 1.00 0.00 C ATOM 654 C PHE A 46 2.667 1.570 3.866 1.00 0.00 C ATOM 655 O PHE A 46 1.911 1.135 4.734 1.00 0.00 O ATOM 656 CB PHE A 46 4.255 0.439 2.316 1.00 0.00 C ATOM 657 CG PHE A 46 4.622 -0.889 2.981 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.323 -1.099 4.290 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.247 -1.859 2.262 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.663 -2.332 4.907 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.588 -3.092 2.879 1.00 0.00 C ATOM 662 CZ PHE A 46 5.289 -3.302 4.189 1.00 0.00 C ATOM 0 H PHE A 46 2.990 1.597 0.570 1.00 0.00 H new ATOM 0 HA PHE A 46 2.126 -0.004 2.529 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.455 0.366 1.247 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.904 1.222 2.709 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.827 -0.328 4.861 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.484 -1.692 1.222 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.424 -2.499 5.947 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.085 -3.863 2.308 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.549 -4.239 4.659 1.00 0.00 H new ATOM 672 N GLU A 47 3.414 2.656 3.998 1.00 0.00 N ATOM 673 CA GLU A 47 3.392 3.436 5.224 1.00 0.00 C ATOM 674 C GLU A 47 1.951 3.647 5.692 1.00 0.00 C ATOM 675 O GLU A 47 1.603 3.296 6.819 1.00 0.00 O ATOM 676 CB GLU A 47 4.109 4.774 5.036 1.00 0.00 C ATOM 677 CG GLU A 47 5.627 4.585 5.018 1.00 0.00 C ATOM 678 CD GLU A 47 6.326 5.681 5.826 1.00 0.00 C ATOM 679 OE1 GLU A 47 5.865 6.838 5.729 1.00 0.00 O ATOM 680 OE2 GLU A 47 7.305 5.336 6.522 1.00 0.00 O ATOM 0 H GLU A 47 4.039 3.015 3.276 1.00 0.00 H new ATOM 0 HA GLU A 47 3.927 2.881 5.995 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.785 5.236 4.103 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.833 5.455 5.841 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.880 3.608 5.429 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.987 4.601 3.989 1.00 0.00 H new ATOM 687 N THR A 48 1.152 4.220 4.804 1.00 0.00 N ATOM 688 CA THR A 48 -0.244 4.482 5.112 1.00 0.00 C ATOM 689 C THR A 48 -1.009 3.168 5.278 1.00 0.00 C ATOM 690 O THR A 48 -1.614 2.924 6.321 1.00 0.00 O ATOM 691 CB THR A 48 -0.810 5.381 4.012 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.282 6.670 4.310 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.325 5.564 4.126 1.00 0.00 C ATOM 0 H THR A 48 1.445 4.510 3.871 1.00 0.00 H new ATOM 0 HA THR A 48 -0.348 5.004 6.063 1.00 0.00 H new ATOM 0 HB THR A 48 -0.568 4.957 3.038 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.598 7.315 3.643 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.675 6.210 3.321 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.815 4.593 4.051 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.565 6.019 5.087 1.00 0.00 H new ATOM 701 N ALA A 49 -0.959 2.355 4.232 1.00 0.00 N ATOM 702 CA ALA A 49 -1.641 1.072 4.249 1.00 0.00 C ATOM 703 C ALA A 49 -1.396 0.386 5.594 1.00 0.00 C ATOM 704 O ALA A 49 -2.340 -0.031 6.263 1.00 0.00 O ATOM 705 CB ALA A 49 -1.163 0.225 3.067 1.00 0.00 C ATOM 0 H ALA A 49 -0.457 2.560 3.368 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.717 1.208 4.140 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.674 -0.738 3.079 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.386 0.743 2.134 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.088 0.066 3.145 1.00 0.00 H new ATOM 711 N LEU A 50 -0.123 0.291 5.951 1.00 0.00 N ATOM 712 CA LEU A 50 0.258 -0.337 7.205 1.00 0.00 C ATOM 713 C LEU A 50 -0.324 0.466 8.370 1.00 0.00 C ATOM 714 O LEU A 50 -1.106 -0.059 9.161 1.00 0.00 O ATOM 715 CB LEU A 50 1.776 -0.512 7.276 1.00 0.00 C ATOM 716 CG LEU A 50 2.274 -1.737 8.046 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.898 -3.031 7.321 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.778 -1.645 8.310 1.00 0.00 C ATOM 0 H LEU A 50 0.657 0.638 5.394 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.159 -1.342 7.271 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.164 -0.564 6.259 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.204 0.380 7.735 1.00 0.00 H new ATOM 0 HG LEU A 50 1.777 -1.755 9.016 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.264 -3.886 7.889 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.814 -3.094 7.228 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.348 -3.036 6.328 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.106 -2.528 8.859 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.311 -1.589 7.361 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.990 -0.753 8.899 1.00 0.00 H new ATOM 730 N SER A 51 0.080 1.726 8.438 1.00 0.00 N ATOM 731 CA SER A 51 -0.391 2.607 9.493 1.00 0.00 C ATOM 732 C SER A 51 -1.901 2.441 9.678 1.00 0.00 C ATOM 733 O SER A 51 -2.385 2.344 10.805 1.00 0.00 O ATOM 734 CB SER A 51 -0.052 4.067 9.185 1.00 0.00 C ATOM 735 OG SER A 51 -0.103 4.884 10.351 1.00 0.00 O ATOM 0 H SER A 51 0.728 2.158 7.780 1.00 0.00 H new ATOM 0 HA SER A 51 0.115 2.332 10.419 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.944 4.123 8.746 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.750 4.452 8.442 1.00 0.00 H new ATOM 0 HG SER A 51 0.121 5.808 10.113 1.00 0.00 H new ATOM 741 N THR A 52 -2.603 2.413 8.555 1.00 0.00 N ATOM 742 CA THR A 52 -4.048 2.260 8.578 1.00 0.00 C ATOM 743 C THR A 52 -4.429 0.875 9.105 1.00 0.00 C ATOM 744 O THR A 52 -4.989 0.754 10.193 1.00 0.00 O ATOM 745 CB THR A 52 -4.576 2.542 7.170 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.562 3.963 7.072 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.053 2.172 7.014 1.00 0.00 C ATOM 0 H THR A 52 -2.198 2.494 7.622 1.00 0.00 H new ATOM 0 HA THR A 52 -4.511 2.972 9.262 1.00 0.00 H new ATOM 0 HB THR A 52 -3.984 1.987 6.442 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.888 4.233 6.188 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.378 2.392 5.997 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.185 1.109 7.215 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.650 2.751 7.719 1.00 0.00 H new ATOM 755 N PHE A 53 -4.110 -0.134 8.308 1.00 0.00 N ATOM 756 CA PHE A 53 -4.412 -1.506 8.680 1.00 0.00 C ATOM 757 C PHE A 53 -4.209 -1.724 10.181 1.00 0.00 C ATOM 758 O PHE A 53 -5.080 -2.272 10.856 1.00 0.00 O ATOM 759 CB PHE A 53 -3.441 -2.402 7.911 1.00 0.00 C ATOM 760 CG PHE A 53 -3.245 -3.786 8.533 1.00 0.00 C ATOM 761 CD1 PHE A 53 -4.174 -4.760 8.331 1.00 0.00 C ATOM 762 CD2 PHE A 53 -2.144 -4.043 9.288 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.992 -6.044 8.909 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.962 -5.328 9.865 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.890 -6.301 9.663 1.00 0.00 C ATOM 0 H PHE A 53 -3.645 -0.029 7.406 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.451 -1.736 8.444 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.804 -2.522 6.890 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.474 -1.903 7.849 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.049 -4.556 7.732 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.407 -3.270 9.449 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.729 -6.817 8.750 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.087 -5.532 10.464 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.752 -7.278 10.102 1.00 0.00 H new ATOM 775 N PHE A 54 -3.055 -1.284 10.660 1.00 0.00 N ATOM 776 CA PHE A 54 -2.726 -1.425 12.068 1.00 0.00 C ATOM 777 C PHE A 54 -3.719 -0.655 12.942 1.00 0.00 C ATOM 778 O PHE A 54 -4.220 -1.184 13.932 1.00 0.00 O ATOM 779 CB PHE A 54 -1.329 -0.834 12.263 1.00 0.00 C ATOM 780 CG PHE A 54 -0.207 -1.874 12.257 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.157 -2.488 13.415 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.427 -2.185 11.095 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.198 -3.453 13.410 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.468 -3.150 11.090 1.00 0.00 C ATOM 785 CZ PHE A 54 1.831 -3.764 12.248 1.00 0.00 C ATOM 0 H PHE A 54 -2.336 -0.829 10.098 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.767 -2.475 12.356 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.140 -0.106 11.474 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.304 -0.293 13.209 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.346 -2.241 14.338 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.138 -1.698 10.175 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.487 -3.940 14.330 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.972 -3.397 10.167 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.622 -4.499 12.244 1.00 0.00 H new