USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=6 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= -10.9! C(o=-11!,f=-12!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 20 MET CE :methyl 162:sc= -2.98 (180deg=-5.33!) USER MOD Single : A 22 ASN : amide:sc= -0.377 K(o=-0.38,f=-2.5!) USER MOD Single : A 23 GLN : amide:sc= -1.74 K(o=-1.7,f=-5.2!) USER MOD Single : A 30 CYS SG : rot 138:sc= 1.19 USER MOD Single : A 34 GLN : amide:sc= -0.941 K(o=-0.94,f=-4!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.237 K(o=-0.24,f=-1.8!) USER MOD Single : A 43 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-1.8!) USER MOD Single : A 45 GLN : amide:sc= -2.67 K(o=-2.7,f=-0.85) 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 7.355 -4.656 -11.614 1.00 0.00 N ATOM 154 CA GLU A 14 6.420 -5.596 -11.019 1.00 0.00 C ATOM 155 C GLU A 14 7.039 -6.248 -9.781 1.00 0.00 C ATOM 156 O GLU A 14 6.323 -6.671 -8.874 1.00 0.00 O ATOM 157 CB GLU A 14 5.985 -6.653 -12.035 1.00 0.00 C ATOM 158 CG GLU A 14 4.950 -6.085 -13.009 1.00 0.00 C ATOM 159 CD GLU A 14 3.899 -7.137 -13.367 1.00 0.00 C ATOM 160 OE1 GLU A 14 3.431 -7.816 -12.427 1.00 0.00 O ATOM 161 OE2 GLU A 14 3.586 -7.239 -14.573 1.00 0.00 O ATOM 0 HA GLU A 14 5.530 -5.048 -10.711 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.854 -7.009 -12.589 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.565 -7.513 -11.513 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.464 -5.217 -12.563 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.449 -5.741 -13.915 1.00 0.00 H new ATOM 168 N LEU A 15 8.362 -6.308 -9.781 1.00 0.00 N ATOM 169 CA LEU A 15 9.085 -6.901 -8.669 1.00 0.00 C ATOM 170 C LEU A 15 8.765 -6.128 -7.388 1.00 0.00 C ATOM 171 O LEU A 15 8.278 -6.704 -6.417 1.00 0.00 O ATOM 172 CB LEU A 15 10.581 -6.979 -8.983 1.00 0.00 C ATOM 173 CG LEU A 15 11.180 -8.385 -9.049 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.412 -9.262 -10.039 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.674 -8.330 -9.372 1.00 0.00 C ATOM 0 H LEU A 15 8.953 -5.955 -10.534 1.00 0.00 H new ATOM 0 HA LEU A 15 8.762 -7.930 -8.510 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.758 -6.485 -9.938 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.121 -6.411 -8.226 1.00 0.00 H new ATOM 0 HG LEU A 15 11.080 -8.845 -8.066 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.858 -10.256 -10.067 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.371 -9.340 -9.725 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.458 -8.816 -11.032 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.075 -9.343 -9.413 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.820 -7.843 -10.336 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.193 -7.765 -8.598 1.00 0.00 H new ATOM 187 N ARG A 16 9.051 -4.834 -7.428 1.00 0.00 N ATOM 188 CA ARG A 16 8.800 -3.976 -6.283 1.00 0.00 C ATOM 189 C ARG A 16 7.434 -4.295 -5.671 1.00 0.00 C ATOM 190 O ARG A 16 7.334 -4.560 -4.473 1.00 0.00 O ATOM 191 CB ARG A 16 8.840 -2.500 -6.681 1.00 0.00 C ATOM 192 CG ARG A 16 9.139 -1.613 -5.471 1.00 0.00 C ATOM 193 CD ARG A 16 7.856 -0.987 -4.921 1.00 0.00 C ATOM 194 NE ARG A 16 8.188 0.044 -3.912 1.00 0.00 N ATOM 195 CZ ARG A 16 7.376 1.056 -3.576 1.00 0.00 C ATOM 196 NH1 ARG A 16 6.180 1.179 -4.167 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.761 1.945 -2.650 1.00 0.00 N ATOM 0 H ARG A 16 9.454 -4.360 -8.236 1.00 0.00 H new ATOM 0 HA ARG A 16 9.584 -4.164 -5.550 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.601 -2.347 -7.446 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.885 -2.212 -7.120 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.622 -2.204 -4.693 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.839 -0.827 -5.755 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.282 -0.541 -5.733 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.229 -1.758 -4.473 1.00 0.00 H new ATOM 0 HE ARG A 16 9.092 -0.020 -3.443 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.888 0.503 -4.872 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.562 1.949 -3.912 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.672 1.851 -2.201 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.143 2.715 -2.394 1.00 0.00 H new ATOM 211 N HIS A 17 6.418 -4.260 -6.520 1.00 0.00 N ATOM 212 CA HIS A 17 5.063 -4.541 -6.077 1.00 0.00 C ATOM 213 C HIS A 17 5.046 -5.842 -5.270 1.00 0.00 C ATOM 214 O HIS A 17 4.790 -5.827 -4.067 1.00 0.00 O ATOM 215 CB HIS A 17 4.098 -4.568 -7.264 1.00 0.00 C ATOM 216 CG HIS A 17 2.990 -5.585 -7.132 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.376 -6.171 -8.225 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.393 -6.115 -6.026 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.453 -7.013 -7.785 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.464 -6.976 -6.422 1.00 0.00 N ATOM 0 H HIS A 17 6.506 -4.041 -7.512 1.00 0.00 H new ATOM 0 HA HIS A 17 4.718 -3.742 -5.421 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.657 -3.578 -7.383 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.662 -4.777 -8.173 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.597 -5.986 -9.203 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.635 -5.875 -5.001 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.805 -7.622 -8.398 1.00 0.00 H new ATOM 228 N GLN A 18 5.324 -6.935 -5.965 1.00 0.00 N ATOM 229 CA GLN A 18 5.344 -8.241 -5.329 1.00 0.00 C ATOM 230 C GLN A 18 6.099 -8.172 -4.000 1.00 0.00 C ATOM 231 O GLN A 18 5.543 -8.488 -2.949 1.00 0.00 O ATOM 232 CB GLN A 18 5.959 -9.293 -6.254 1.00 0.00 C ATOM 233 CG GLN A 18 5.146 -10.588 -6.229 1.00 0.00 C ATOM 234 CD GLN A 18 5.976 -11.767 -6.740 1.00 0.00 C ATOM 235 OE1 GLN A 18 6.956 -11.609 -7.449 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.532 -12.956 -6.340 1.00 0.00 N ATOM 0 H GLN A 18 5.537 -6.943 -6.962 1.00 0.00 H new ATOM 0 HA GLN A 18 4.316 -8.540 -5.126 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.002 -8.906 -7.272 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.985 -9.497 -5.947 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.808 -10.790 -5.212 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.254 -10.473 -6.844 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.705 -13.018 -5.747 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.019 -13.805 -6.627 1.00 0.00 H new ATOM 245 N VAL A 19 7.354 -7.757 -4.089 1.00 0.00 N ATOM 246 CA VAL A 19 8.190 -7.643 -2.907 1.00 0.00 C ATOM 247 C VAL A 19 7.408 -6.932 -1.800 1.00 0.00 C ATOM 248 O VAL A 19 7.297 -7.443 -0.687 1.00 0.00 O ATOM 249 CB VAL A 19 9.502 -6.937 -3.259 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.313 -6.627 -2.000 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.321 -7.767 -4.249 1.00 0.00 C ATOM 0 H VAL A 19 7.812 -7.496 -4.962 1.00 0.00 H new ATOM 0 HA VAL A 19 8.458 -8.631 -2.533 1.00 0.00 H new ATOM 0 HB VAL A 19 9.255 -5.990 -3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.240 -6.126 -2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.733 -5.978 -1.344 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.545 -7.556 -1.479 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.248 -7.244 -4.483 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.553 -8.736 -3.807 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.746 -7.914 -5.164 1.00 0.00 H new ATOM 261 N MET A 20 6.886 -5.765 -2.146 1.00 0.00 N ATOM 262 CA MET A 20 6.117 -4.979 -1.196 1.00 0.00 C ATOM 263 C MET A 20 5.046 -5.834 -0.515 1.00 0.00 C ATOM 264 O MET A 20 5.122 -6.090 0.686 1.00 0.00 O ATOM 265 CB MET A 20 5.450 -3.809 -1.922 1.00 0.00 C ATOM 266 CG MET A 20 6.212 -2.505 -1.676 1.00 0.00 C ATOM 267 SD MET A 20 5.487 -1.185 -2.634 1.00 0.00 S ATOM 268 CE MET A 20 3.755 -1.556 -2.414 1.00 0.00 C ATOM 0 H MET A 20 6.980 -5.345 -3.071 1.00 0.00 H new ATOM 0 HA MET A 20 6.796 -4.604 -0.431 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.410 -4.015 -2.992 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.421 -3.703 -1.580 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.186 -2.253 -0.616 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.260 -2.630 -1.948 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.160 -0.678 -2.664 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.474 -2.383 -3.067 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.572 -1.835 -1.376 1.00 0.00 H new ATOM 278 N ILE A 21 4.075 -6.253 -1.312 1.00 0.00 N ATOM 279 CA ILE A 21 2.990 -7.075 -0.802 1.00 0.00 C ATOM 280 C ILE A 21 3.552 -8.096 0.189 1.00 0.00 C ATOM 281 O ILE A 21 3.042 -8.234 1.300 1.00 0.00 O ATOM 282 CB ILE A 21 2.207 -7.705 -1.956 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.365 -6.656 -2.684 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.360 -8.881 -1.465 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.586 -7.285 -3.841 1.00 0.00 C ATOM 0 H ILE A 21 4.016 -6.039 -2.308 1.00 0.00 H new ATOM 0 HA ILE A 21 2.272 -6.462 -0.257 1.00 0.00 H new ATOM 0 HB ILE A 21 2.921 -8.102 -2.678 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.671 -6.192 -1.984 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.012 -5.865 -3.064 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.813 -9.311 -2.304 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.009 -9.640 -1.028 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.653 -8.531 -0.713 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.004 -6.518 -4.342 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.284 -7.727 -4.552 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.077 -8.059 -3.455 1.00 0.00 H new ATOM 297 N ASN A 22 4.597 -8.784 -0.247 1.00 0.00 N ATOM 298 CA ASN A 22 5.234 -9.788 0.588 1.00 0.00 C ATOM 299 C ASN A 22 5.651 -9.151 1.915 1.00 0.00 C ATOM 300 O ASN A 22 5.338 -9.673 2.984 1.00 0.00 O ATOM 301 CB ASN A 22 6.490 -10.347 -0.083 1.00 0.00 C ATOM 302 CG ASN A 22 6.254 -11.771 -0.591 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.150 -12.290 -0.569 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.349 -12.371 -1.048 1.00 0.00 N ATOM 0 H ASN A 22 5.019 -8.666 -1.168 1.00 0.00 H new ATOM 0 HA ASN A 22 4.520 -10.596 0.747 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.779 -9.704 -0.914 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.318 -10.343 0.626 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.296 -13.323 -1.409 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.242 -11.879 -1.038 1.00 0.00 H new ATOM 311 N GLN A 23 6.350 -8.031 1.804 1.00 0.00 N ATOM 312 CA GLN A 23 6.813 -7.318 2.982 1.00 0.00 C ATOM 313 C GLN A 23 5.634 -6.987 3.899 1.00 0.00 C ATOM 314 O GLN A 23 5.584 -7.443 5.040 1.00 0.00 O ATOM 315 CB GLN A 23 7.577 -6.051 2.590 1.00 0.00 C ATOM 316 CG GLN A 23 9.086 -6.254 2.735 1.00 0.00 C ATOM 317 CD GLN A 23 9.607 -7.251 1.698 1.00 0.00 C ATOM 318 OE1 GLN A 23 9.059 -8.323 1.500 1.00 0.00 O ATOM 319 NE2 GLN A 23 10.693 -6.840 1.050 1.00 0.00 N ATOM 0 H GLN A 23 6.607 -7.600 0.916 1.00 0.00 H new ATOM 0 HA GLN A 23 7.501 -7.963 3.527 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.340 -5.783 1.560 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.256 -5.220 3.218 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.598 -5.299 2.616 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.313 -6.615 3.738 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.101 -5.930 1.265 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.118 -7.434 0.338 1.00 0.00 H new ATOM 328 N PHE A 24 4.715 -6.195 3.366 1.00 0.00 N ATOM 329 CA PHE A 24 3.540 -5.797 4.122 1.00 0.00 C ATOM 330 C PHE A 24 2.931 -6.993 4.858 1.00 0.00 C ATOM 331 O PHE A 24 2.679 -6.924 6.060 1.00 0.00 O ATOM 332 CB PHE A 24 2.521 -5.260 3.115 1.00 0.00 C ATOM 333 CG PHE A 24 1.471 -4.332 3.729 1.00 0.00 C ATOM 334 CD1 PHE A 24 1.720 -2.999 3.834 1.00 0.00 C ATOM 335 CD2 PHE A 24 0.288 -4.839 4.168 1.00 0.00 C ATOM 336 CE1 PHE A 24 0.745 -2.137 4.403 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.687 -3.978 4.737 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.438 -2.645 4.842 1.00 0.00 C ATOM 0 H PHE A 24 4.761 -5.818 2.419 1.00 0.00 H new ATOM 0 HA PHE A 24 3.812 -5.047 4.865 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.051 -4.723 2.329 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.015 -6.101 2.641 1.00 0.00 H new ATOM 0 HD1 PHE A 24 2.659 -2.596 3.485 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.090 -5.897 4.084 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.943 -1.079 4.487 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.626 -4.381 5.086 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.180 -1.990 5.274 1.00 0.00 H new ATOM 348 N VAL A 25 2.712 -8.061 4.105 1.00 0.00 N ATOM 349 CA VAL A 25 2.138 -9.270 4.671 1.00 0.00 C ATOM 350 C VAL A 25 3.064 -9.806 5.764 1.00 0.00 C ATOM 351 O VAL A 25 2.606 -10.431 6.720 1.00 0.00 O ATOM 352 CB VAL A 25 1.868 -10.289 3.563 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.244 -11.565 4.131 1.00 0.00 C ATOM 354 CG2 VAL A 25 0.985 -9.688 2.468 1.00 0.00 C ATOM 0 H VAL A 25 2.922 -8.114 3.108 1.00 0.00 H new ATOM 0 HA VAL A 25 1.177 -9.054 5.137 1.00 0.00 H new ATOM 0 HB VAL A 25 2.825 -10.555 3.113 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.062 -12.272 3.322 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.924 -12.011 4.857 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.300 -11.322 4.619 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.809 -10.434 1.693 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.032 -9.379 2.898 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.484 -8.823 2.032 1.00 0.00 H new ATOM 364 N LEU A 26 4.351 -9.543 5.587 1.00 0.00 N ATOM 365 CA LEU A 26 5.345 -9.992 6.546 1.00 0.00 C ATOM 366 C LEU A 26 5.317 -9.075 7.771 1.00 0.00 C ATOM 367 O LEU A 26 5.145 -9.541 8.896 1.00 0.00 O ATOM 368 CB LEU A 26 6.721 -10.092 5.885 1.00 0.00 C ATOM 369 CG LEU A 26 7.074 -11.449 5.273 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.409 -11.385 4.528 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.064 -12.550 6.336 1.00 0.00 C ATOM 0 H LEU A 26 4.728 -9.025 4.793 1.00 0.00 H new ATOM 0 HA LEU A 26 5.110 -10.998 6.894 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.782 -9.336 5.102 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.478 -9.843 6.628 1.00 0.00 H new ATOM 0 HG LEU A 26 6.308 -11.702 4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.636 -12.363 4.103 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.344 -10.648 3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.199 -11.099 5.222 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.318 -13.504 5.874 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.795 -12.315 7.110 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.072 -12.616 6.782 1.00 0.00 H new ATOM 383 N ALA A 27 5.488 -7.787 7.510 1.00 0.00 N ATOM 384 CA ALA A 27 5.485 -6.800 8.576 1.00 0.00 C ATOM 385 C ALA A 27 4.229 -6.985 9.431 1.00 0.00 C ATOM 386 O ALA A 27 4.316 -7.084 10.654 1.00 0.00 O ATOM 387 CB ALA A 27 5.579 -5.397 7.974 1.00 0.00 C ATOM 0 H ALA A 27 5.630 -7.404 6.575 1.00 0.00 H new ATOM 0 HA ALA A 27 6.350 -6.934 9.226 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.577 -4.657 8.774 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.502 -5.308 7.400 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.726 -5.225 7.318 1.00 0.00 H new ATOM 393 N ALA A 28 3.091 -7.026 8.754 1.00 0.00 N ATOM 394 CA ALA A 28 1.820 -7.197 9.437 1.00 0.00 C ATOM 395 C ALA A 28 1.672 -8.656 9.873 1.00 0.00 C ATOM 396 O ALA A 28 1.736 -8.960 11.063 1.00 0.00 O ATOM 397 CB ALA A 28 0.683 -6.745 8.518 1.00 0.00 C ATOM 0 H ALA A 28 3.023 -6.944 7.740 1.00 0.00 H new ATOM 0 HA ALA A 28 1.780 -6.580 10.334 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.271 -6.873 9.030 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.819 -5.695 8.261 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.690 -7.345 7.608 1.00 0.00 H new ATOM 403 N GLY A 29 1.479 -9.518 8.887 1.00 0.00 N ATOM 404 CA GLY A 29 1.322 -10.938 9.154 1.00 0.00 C ATOM 405 C GLY A 29 -0.087 -11.412 8.790 1.00 0.00 C ATOM 406 O GLY A 29 -0.574 -12.400 9.337 1.00 0.00 O ATOM 0 H GLY A 29 1.428 -9.261 7.901 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.059 -11.503 8.582 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.516 -11.137 10.208 1.00 0.00 H new ATOM 410 N CYS A 30 -0.701 -10.686 7.868 1.00 0.00 N ATOM 411 CA CYS A 30 -2.044 -11.020 7.424 1.00 0.00 C ATOM 412 C CYS A 30 -1.938 -11.768 6.093 1.00 0.00 C ATOM 413 O CYS A 30 -0.840 -12.104 5.652 1.00 0.00 O ATOM 414 CB CYS A 30 -2.928 -9.776 7.310 1.00 0.00 C ATOM 415 SG CYS A 30 -3.746 -9.442 8.913 1.00 0.00 S ATOM 0 H CYS A 30 -0.294 -9.867 7.416 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.525 -11.661 8.163 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.326 -8.917 7.014 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.678 -9.923 6.533 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.721 -8.165 9.155 1.00 0.00 H new ATOM 421 N ALA A 31 -3.094 -12.005 5.491 1.00 0.00 N ATOM 422 CA ALA A 31 -3.145 -12.707 4.220 1.00 0.00 C ATOM 423 C ALA A 31 -2.309 -11.947 3.188 1.00 0.00 C ATOM 424 O ALA A 31 -1.997 -10.772 3.381 1.00 0.00 O ATOM 425 CB ALA A 31 -4.602 -12.870 3.784 1.00 0.00 C ATOM 0 H ALA A 31 -4.002 -11.723 5.860 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.720 -13.706 4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.640 -13.397 2.830 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.145 -13.442 4.536 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.061 -11.887 3.674 1.00 0.00 H new ATOM 431 N ALA A 32 -1.971 -12.646 2.115 1.00 0.00 N ATOM 432 CA ALA A 32 -1.178 -12.052 1.053 1.00 0.00 C ATOM 433 C ALA A 32 -2.080 -11.180 0.176 1.00 0.00 C ATOM 434 O ALA A 32 -1.819 -9.991 0.000 1.00 0.00 O ATOM 435 CB ALA A 32 -0.481 -13.156 0.256 1.00 0.00 C ATOM 0 H ALA A 32 -2.232 -13.619 1.958 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.401 -11.410 1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.114 -12.709 -0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.170 -13.727 0.918 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.229 -13.819 -0.178 1.00 0.00 H new ATOM 441 N ASP A 33 -3.122 -11.806 -0.351 1.00 0.00 N ATOM 442 CA ASP A 33 -4.064 -11.102 -1.205 1.00 0.00 C ATOM 443 C ASP A 33 -4.405 -9.750 -0.576 1.00 0.00 C ATOM 444 O ASP A 33 -4.409 -8.727 -1.259 1.00 0.00 O ATOM 445 CB ASP A 33 -5.365 -11.893 -1.359 1.00 0.00 C ATOM 446 CG ASP A 33 -5.815 -12.121 -2.803 1.00 0.00 C ATOM 447 OD1 ASP A 33 -5.861 -11.119 -3.549 1.00 0.00 O ATOM 448 OD2 ASP A 33 -6.103 -13.293 -3.130 1.00 0.00 O ATOM 0 H ASP A 33 -3.335 -12.793 -0.203 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.601 -10.974 -2.183 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.243 -12.862 -0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.157 -11.368 -0.826 1.00 0.00 H new ATOM 453 N GLN A 34 -4.682 -9.789 0.720 1.00 0.00 N ATOM 454 CA GLN A 34 -5.023 -8.579 1.449 1.00 0.00 C ATOM 455 C GLN A 34 -4.064 -7.447 1.076 1.00 0.00 C ATOM 456 O GLN A 34 -4.496 -6.379 0.646 1.00 0.00 O ATOM 457 CB GLN A 34 -5.017 -8.829 2.958 1.00 0.00 C ATOM 458 CG GLN A 34 -6.299 -9.534 3.402 1.00 0.00 C ATOM 459 CD GLN A 34 -7.536 -8.725 3.006 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.473 -7.536 2.741 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.661 -9.434 2.981 1.00 0.00 N ATOM 0 H GLN A 34 -4.677 -10.639 1.283 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.033 -8.280 1.168 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.152 -9.436 3.226 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.917 -7.881 3.487 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.348 -10.525 2.950 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.284 -9.677 4.483 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.643 -10.427 3.214 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.541 -8.985 2.729 1.00 0.00 H new ATOM 470 N ALA A 35 -2.779 -7.719 1.255 1.00 0.00 N ATOM 471 CA ALA A 35 -1.756 -6.736 0.943 1.00 0.00 C ATOM 472 C ALA A 35 -2.126 -6.015 -0.354 1.00 0.00 C ATOM 473 O ALA A 35 -2.319 -4.800 -0.360 1.00 0.00 O ATOM 474 CB ALA A 35 -0.393 -7.427 0.858 1.00 0.00 C ATOM 0 H ALA A 35 -2.424 -8.606 1.612 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.692 -5.985 1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.375 -6.690 0.624 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.164 -7.899 1.814 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.418 -8.186 0.076 1.00 0.00 H new ATOM 480 N LYS A 36 -2.213 -6.793 -1.422 1.00 0.00 N ATOM 481 CA LYS A 36 -2.557 -6.244 -2.723 1.00 0.00 C ATOM 482 C LYS A 36 -3.653 -5.190 -2.553 1.00 0.00 C ATOM 483 O LYS A 36 -3.450 -4.020 -2.876 1.00 0.00 O ATOM 484 CB LYS A 36 -2.927 -7.364 -3.697 1.00 0.00 C ATOM 485 CG LYS A 36 -2.870 -6.872 -5.145 1.00 0.00 C ATOM 486 CD LYS A 36 -2.877 -8.048 -6.124 1.00 0.00 C ATOM 487 CE LYS A 36 -4.227 -8.767 -6.108 1.00 0.00 C ATOM 488 NZ LYS A 36 -5.215 -8.033 -6.929 1.00 0.00 N ATOM 0 H LYS A 36 -2.051 -7.800 -1.414 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.696 -5.742 -3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.244 -8.204 -3.567 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.929 -7.730 -3.473 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.722 -6.222 -5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.971 -6.275 -5.295 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.664 -7.689 -7.131 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.085 -8.749 -5.862 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.110 -9.781 -6.490 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.588 -8.852 -5.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.126 -8.535 -6.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.339 -7.073 -6.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.876 -7.974 -7.910 1.00 0.00 H new ATOM 502 N GLN A 37 -4.791 -5.642 -2.047 1.00 0.00 N ATOM 503 CA GLN A 37 -5.919 -4.752 -1.830 1.00 0.00 C ATOM 504 C GLN A 37 -5.506 -3.577 -0.941 1.00 0.00 C ATOM 505 O GLN A 37 -5.472 -2.434 -1.393 1.00 0.00 O ATOM 506 CB GLN A 37 -7.104 -5.507 -1.225 1.00 0.00 C ATOM 507 CG GLN A 37 -7.277 -6.876 -1.886 1.00 0.00 C ATOM 508 CD GLN A 37 -8.722 -7.084 -2.345 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.584 -7.511 -1.594 1.00 0.00 O ATOM 510 NE2 GLN A 37 -8.937 -6.761 -3.617 1.00 0.00 N ATOM 0 H GLN A 37 -4.956 -6.613 -1.781 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.236 -4.357 -2.795 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.950 -5.633 -0.153 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.015 -4.921 -1.350 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.605 -6.959 -2.740 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.998 -7.661 -1.183 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.170 -6.409 -4.190 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.869 -6.865 -4.019 1.00 0.00 H new ATOM 519 N LEU A 38 -5.202 -3.900 0.308 1.00 0.00 N ATOM 520 CA LEU A 38 -4.792 -2.886 1.264 1.00 0.00 C ATOM 521 C LEU A 38 -3.873 -1.879 0.571 1.00 0.00 C ATOM 522 O LEU A 38 -4.193 -0.694 0.491 1.00 0.00 O ATOM 523 CB LEU A 38 -4.170 -3.537 2.501 1.00 0.00 C ATOM 524 CG LEU A 38 -5.081 -3.661 3.724 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.341 -4.461 3.390 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.324 -4.254 4.914 1.00 0.00 C ATOM 0 H LEU A 38 -5.232 -4.849 0.679 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.658 -2.331 1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.825 -4.534 2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.289 -2.962 2.786 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.402 -2.660 4.013 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.971 -4.534 4.276 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.891 -3.958 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.060 -5.461 3.061 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.995 -4.331 5.770 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.954 -5.245 4.652 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.483 -3.608 5.169 1.00 0.00 H new ATOM 538 N LEU A 39 -2.749 -2.387 0.087 1.00 0.00 N ATOM 539 CA LEU A 39 -1.781 -1.547 -0.597 1.00 0.00 C ATOM 540 C LEU A 39 -2.507 -0.665 -1.615 1.00 0.00 C ATOM 541 O LEU A 39 -2.552 0.555 -1.464 1.00 0.00 O ATOM 542 CB LEU A 39 -0.667 -2.400 -1.207 1.00 0.00 C ATOM 543 CG LEU A 39 0.543 -2.664 -0.309 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.436 -3.756 -0.900 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.318 -1.373 -0.039 1.00 0.00 C ATOM 0 H LEU A 39 -2.487 -3.370 0.155 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.289 -0.880 0.111 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.092 -3.359 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.319 -1.911 -2.117 1.00 0.00 H new ATOM 0 HG LEU A 39 0.182 -3.029 0.652 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.289 -3.924 -0.242 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.865 -4.679 -0.998 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.791 -3.444 -1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.173 -1.589 0.602 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.668 -0.955 -0.983 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.666 -0.654 0.457 1.00 0.00 H new ATOM 557 N GLN A 40 -3.058 -1.316 -2.629 1.00 0.00 N ATOM 558 CA GLN A 40 -3.780 -0.607 -3.671 1.00 0.00 C ATOM 559 C GLN A 40 -4.732 0.420 -3.053 1.00 0.00 C ATOM 560 O GLN A 40 -4.644 1.610 -3.350 1.00 0.00 O ATOM 561 CB GLN A 40 -4.537 -1.582 -4.575 1.00 0.00 C ATOM 562 CG GLN A 40 -4.302 -1.256 -6.051 1.00 0.00 C ATOM 563 CD GLN A 40 -5.532 -1.603 -6.892 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.659 -1.585 -6.426 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.254 -1.918 -8.154 1.00 0.00 N ATOM 0 H GLN A 40 -3.019 -2.328 -2.751 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.057 -0.076 -4.290 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.213 -2.602 -4.368 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.603 -1.535 -4.354 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.069 -0.197 -6.161 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.438 -1.812 -6.417 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.287 -1.913 -8.480 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.007 -2.164 -8.796 1.00 0.00 H new ATOM 574 N ALA A 41 -5.619 -0.078 -2.204 1.00 0.00 N ATOM 575 CA ALA A 41 -6.585 0.780 -1.542 1.00 0.00 C ATOM 576 C ALA A 41 -5.849 1.925 -0.842 1.00 0.00 C ATOM 577 O ALA A 41 -6.439 2.967 -0.560 1.00 0.00 O ATOM 578 CB ALA A 41 -7.427 -0.051 -0.571 1.00 0.00 C ATOM 0 H ALA A 41 -5.688 -1.066 -1.960 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.267 1.221 -2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.152 0.594 -0.074 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.953 -0.832 -1.121 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.777 -0.508 0.175 1.00 0.00 H new ATOM 584 N ALA A 42 -4.571 1.693 -0.583 1.00 0.00 N ATOM 585 CA ALA A 42 -3.748 2.692 0.078 1.00 0.00 C ATOM 586 C ALA A 42 -2.781 3.303 -0.938 1.00 0.00 C ATOM 587 O ALA A 42 -1.702 3.766 -0.572 1.00 0.00 O ATOM 588 CB ALA A 42 -3.022 2.052 1.263 1.00 0.00 C ATOM 0 H ALA A 42 -4.085 0.828 -0.819 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.366 3.499 0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.405 2.801 1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.754 1.659 1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.390 1.239 0.906 1.00 0.00 H new ATOM 594 N HIS A 43 -3.202 3.283 -2.194 1.00 0.00 N ATOM 595 CA HIS A 43 -2.386 3.830 -3.265 1.00 0.00 C ATOM 596 C HIS A 43 -0.997 3.191 -3.229 1.00 0.00 C ATOM 597 O HIS A 43 -0.027 3.776 -3.710 1.00 0.00 O ATOM 598 CB HIS A 43 -2.338 5.357 -3.187 1.00 0.00 C ATOM 599 CG HIS A 43 -3.366 5.957 -2.257 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.715 5.659 -2.338 1.00 0.00 N ATOM 601 CD2 HIS A 43 -3.228 6.838 -1.225 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.351 6.337 -1.394 1.00 0.00 C ATOM 603 NE2 HIS A 43 -4.428 7.068 -0.706 1.00 0.00 N ATOM 0 H HIS A 43 -4.097 2.897 -2.494 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.835 3.588 -4.228 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.344 5.663 -2.860 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.484 5.766 -4.187 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -2.300 7.275 -0.887 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.414 6.315 -1.203 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -4.627 7.689 0.078 1.00 0.00 H new ATOM 611 N TRP A 44 -0.944 1.998 -2.654 1.00 0.00 N ATOM 612 CA TRP A 44 0.311 1.273 -2.550 1.00 0.00 C ATOM 613 C TRP A 44 1.207 2.020 -1.560 1.00 0.00 C ATOM 614 O TRP A 44 2.432 1.935 -1.639 1.00 0.00 O ATOM 615 CB TRP A 44 0.958 1.095 -3.924 1.00 0.00 C ATOM 616 CG TRP A 44 0.103 0.304 -4.917 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.932 0.743 -5.647 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.252 -1.089 -5.261 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.458 -0.262 -6.433 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.715 -1.411 -6.191 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.174 -2.046 -4.801 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.854 -2.691 -6.741 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.022 -3.321 -5.361 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.053 -3.661 -6.298 1.00 0.00 C ATOM 0 H TRP A 44 -1.750 1.516 -2.256 1.00 0.00 H new ATOM 0 HA TRP A 44 0.143 0.263 -2.175 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.169 2.078 -4.345 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.915 0.589 -3.801 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.307 1.756 -5.623 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.247 -0.177 -7.074 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.939 -1.816 -4.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.620 -2.918 -7.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.706 -4.094 -5.042 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.000 -4.669 -6.682 1.00 0.00 H new ATOM 635 N GLN A 45 0.562 2.734 -0.649 1.00 0.00 N ATOM 636 CA GLN A 45 1.285 3.495 0.355 1.00 0.00 C ATOM 637 C GLN A 45 1.557 2.627 1.585 1.00 0.00 C ATOM 638 O GLN A 45 0.927 2.804 2.627 1.00 0.00 O ATOM 639 CB GLN A 45 0.521 4.764 0.738 1.00 0.00 C ATOM 640 CG GLN A 45 0.418 5.721 -0.450 1.00 0.00 C ATOM 641 CD GLN A 45 1.775 5.893 -1.135 1.00 0.00 C ATOM 642 OE1 GLN A 45 2.537 6.799 -0.841 1.00 0.00 O ATOM 643 NE2 GLN A 45 2.033 4.975 -2.063 1.00 0.00 N ATOM 0 H GLN A 45 -0.454 2.801 -0.585 1.00 0.00 H new ATOM 0 HA GLN A 45 2.242 3.801 -0.069 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.478 4.500 1.085 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.026 5.260 1.567 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.309 5.340 -1.167 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.053 6.690 -0.110 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.351 4.243 -2.260 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.913 5.003 -2.578 1.00 0.00 H new ATOM 652 N PHE A 46 2.497 1.706 1.425 1.00 0.00 N ATOM 653 CA PHE A 46 2.860 0.810 2.509 1.00 0.00 C ATOM 654 C PHE A 46 2.756 1.516 3.862 1.00 0.00 C ATOM 655 O PHE A 46 1.951 1.129 4.708 1.00 0.00 O ATOM 656 CB PHE A 46 4.313 0.392 2.276 1.00 0.00 C ATOM 657 CG PHE A 46 4.701 -0.920 2.961 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.523 -1.065 4.302 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.222 -1.941 2.230 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.883 -2.283 4.938 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.582 -3.159 2.866 1.00 0.00 C ATOM 662 CZ PHE A 46 5.404 -3.304 4.206 1.00 0.00 C ATOM 0 H PHE A 46 3.018 1.562 0.560 1.00 0.00 H new ATOM 0 HA PHE A 46 2.187 -0.047 2.524 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.485 0.295 1.204 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.970 1.185 2.634 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.108 -0.254 4.883 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.362 -1.826 1.165 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.743 -2.398 6.003 1.00 0.00 H new ATOM 0 HE2 PHE A 46 5.997 -3.970 2.285 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.676 -4.230 4.689 1.00 0.00 H new ATOM 672 N GLU A 47 3.582 2.540 4.025 1.00 0.00 N ATOM 673 CA GLU A 47 3.593 3.304 5.261 1.00 0.00 C ATOM 674 C GLU A 47 2.162 3.560 5.739 1.00 0.00 C ATOM 675 O GLU A 47 1.771 3.103 6.812 1.00 0.00 O ATOM 676 CB GLU A 47 4.356 4.618 5.086 1.00 0.00 C ATOM 677 CG GLU A 47 5.867 4.375 5.058 1.00 0.00 C ATOM 678 CD GLU A 47 6.546 5.265 4.015 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.817 6.436 4.358 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.779 4.754 2.898 1.00 0.00 O ATOM 0 H GLU A 47 4.248 2.858 3.321 1.00 0.00 H new ATOM 0 HA GLU A 47 4.111 2.720 6.022 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.045 5.103 4.161 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.108 5.298 5.901 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.289 4.575 6.043 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.066 3.327 4.833 1.00 0.00 H new ATOM 687 N THR A 48 1.420 4.290 4.919 1.00 0.00 N ATOM 688 CA THR A 48 0.041 4.613 5.245 1.00 0.00 C ATOM 689 C THR A 48 -0.775 3.333 5.434 1.00 0.00 C ATOM 690 O THR A 48 -1.317 3.092 6.512 1.00 0.00 O ATOM 691 CB THR A 48 -0.504 5.525 4.144 1.00 0.00 C ATOM 692 OG1 THR A 48 0.117 6.782 4.395 1.00 0.00 O ATOM 693 CG2 THR A 48 -1.999 5.809 4.306 1.00 0.00 C ATOM 0 H THR A 48 1.748 4.667 4.030 1.00 0.00 H new ATOM 0 HA THR A 48 -0.027 5.148 6.192 1.00 0.00 H new ATOM 0 HB THR A 48 -0.325 5.067 3.171 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.180 7.433 3.725 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.335 6.460 3.499 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.553 4.871 4.270 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.175 6.298 5.264 1.00 0.00 H new ATOM 701 N ALA A 49 -0.838 2.547 4.370 1.00 0.00 N ATOM 702 CA ALA A 49 -1.580 1.298 4.405 1.00 0.00 C ATOM 703 C ALA A 49 -1.340 0.605 5.748 1.00 0.00 C ATOM 704 O ALA A 49 -2.288 0.283 6.463 1.00 0.00 O ATOM 705 CB ALA A 49 -1.168 0.426 3.217 1.00 0.00 C ATOM 0 H ALA A 49 -0.387 2.751 3.478 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.650 1.485 4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.724 -0.511 3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.386 0.952 2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.100 0.215 3.273 1.00 0.00 H new ATOM 711 N LEU A 50 -0.067 0.395 6.051 1.00 0.00 N ATOM 712 CA LEU A 50 0.309 -0.253 7.295 1.00 0.00 C ATOM 713 C LEU A 50 -0.330 0.493 8.468 1.00 0.00 C ATOM 714 O LEU A 50 -1.068 -0.097 9.256 1.00 0.00 O ATOM 715 CB LEU A 50 1.831 -0.373 7.398 1.00 0.00 C ATOM 716 CG LEU A 50 2.363 -1.684 7.980 1.00 0.00 C ATOM 717 CD1 LEU A 50 2.073 -2.857 7.042 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.852 -1.572 8.314 1.00 0.00 C ATOM 0 H LEU A 50 0.717 0.663 5.456 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.071 -1.274 7.322 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.254 -0.243 6.402 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.200 0.450 8.011 1.00 0.00 H new ATOM 0 HG LEU A 50 1.838 -1.881 8.915 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.461 -3.777 7.479 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.997 -2.950 6.898 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.554 -2.681 6.080 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.205 -2.518 8.726 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.412 -1.340 7.408 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.002 -0.779 9.046 1.00 0.00 H new ATOM 730 N SER A 51 -0.024 1.779 8.547 1.00 0.00 N ATOM 731 CA SER A 51 -0.559 2.612 9.610 1.00 0.00 C ATOM 732 C SER A 51 -2.072 2.411 9.721 1.00 0.00 C ATOM 733 O SER A 51 -2.595 2.197 10.814 1.00 0.00 O ATOM 734 CB SER A 51 -0.236 4.088 9.370 1.00 0.00 C ATOM 735 OG SER A 51 0.973 4.482 10.012 1.00 0.00 O ATOM 0 H SER A 51 0.588 2.265 7.892 1.00 0.00 H new ATOM 0 HA SER A 51 -0.089 2.313 10.547 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.154 4.271 8.299 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.058 4.703 9.736 1.00 0.00 H new ATOM 0 HG SER A 51 1.144 5.430 9.833 1.00 0.00 H new ATOM 741 N THR A 52 -2.732 2.488 8.575 1.00 0.00 N ATOM 742 CA THR A 52 -4.175 2.317 8.530 1.00 0.00 C ATOM 743 C THR A 52 -4.560 0.911 8.993 1.00 0.00 C ATOM 744 O THR A 52 -5.214 0.750 10.022 1.00 0.00 O ATOM 745 CB THR A 52 -4.644 2.639 7.110 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.531 4.057 7.020 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.138 2.372 6.912 1.00 0.00 C ATOM 0 H THR A 52 -2.295 2.666 7.671 1.00 0.00 H new ATOM 0 HA THR A 52 -4.676 2.999 9.216 1.00 0.00 H new ATOM 0 HB THR A 52 -4.071 2.047 6.396 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.814 4.352 6.129 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.419 2.617 5.888 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.348 1.320 7.104 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.713 2.989 7.603 1.00 0.00 H new ATOM 755 N PHE A 53 -4.138 -0.072 8.211 1.00 0.00 N ATOM 756 CA PHE A 53 -4.430 -1.459 8.528 1.00 0.00 C ATOM 757 C PHE A 53 -4.328 -1.711 10.033 1.00 0.00 C ATOM 758 O PHE A 53 -5.294 -2.142 10.661 1.00 0.00 O ATOM 759 CB PHE A 53 -3.384 -2.313 7.808 1.00 0.00 C ATOM 760 CG PHE A 53 -3.153 -3.683 8.447 1.00 0.00 C ATOM 761 CD1 PHE A 53 -4.091 -4.660 8.322 1.00 0.00 C ATOM 762 CD2 PHE A 53 -2.008 -3.925 9.142 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.875 -5.932 8.915 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.793 -5.197 9.735 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.731 -6.173 9.609 1.00 0.00 C ATOM 0 H PHE A 53 -3.596 0.065 7.358 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.444 -1.706 8.213 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.695 -2.454 6.773 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.439 -1.770 7.786 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.000 -4.468 7.772 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.263 -3.150 9.242 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.619 -6.708 8.815 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.884 -5.389 10.286 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.567 -7.140 10.060 1.00 0.00 H new ATOM 775 N PHE A 54 -3.149 -1.430 10.569 1.00 0.00 N ATOM 776 CA PHE A 54 -2.909 -1.621 11.990 1.00 0.00 C ATOM 777 C PHE A 54 -3.874 -0.780 12.827 1.00 0.00 C ATOM 778 O PHE A 54 -4.451 -1.271 13.796 1.00 0.00 O ATOM 779 CB PHE A 54 -1.477 -1.159 12.266 1.00 0.00 C ATOM 780 CG PHE A 54 -0.427 -2.261 12.114 1.00 0.00 C ATOM 781 CD1 PHE A 54 -0.561 -3.428 12.800 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.641 -2.075 11.292 1.00 0.00 C ATOM 783 CE1 PHE A 54 0.414 -4.451 12.658 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.615 -3.098 11.150 1.00 0.00 C ATOM 785 CZ PHE A 54 1.481 -4.264 11.836 1.00 0.00 C ATOM 0 H PHE A 54 -2.350 -1.072 10.046 1.00 0.00 H new ATOM 0 HA PHE A 54 -3.058 -2.668 12.256 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.232 -0.342 11.587 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.424 -0.758 13.278 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.409 -3.577 13.453 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.748 -1.149 10.747 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.308 -5.377 13.203 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.462 -2.950 10.497 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.222 -5.042 11.728 1.00 0.00 H new