USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 336 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 29 GLN : amide:sc= 0 X(o=0.57,f=0.18) USER MOD Set 1.2: A 33 THR OG1 : rot 88:sc= 0.575 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.141 K(o=-0.14,f=-2.7!) USER MOD Single : A 40 GLN : amide:sc= -0.732 K(o=-0.73,f=-0.0019) USER MOD Single : A 43 GLN : amide:sc= -0.215 X(o=-0.22,f=0) USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= -0.31 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 211 N THR A 16 -23.867 3.667 -1.161 1.00 0.00 N ATOM 212 CA THR A 16 -22.539 4.256 -0.832 1.00 0.00 C ATOM 213 C THR A 16 -21.691 3.240 -0.062 1.00 0.00 C ATOM 214 O THR A 16 -20.477 3.256 -0.125 1.00 0.00 O ATOM 215 CB THR A 16 -22.848 5.481 0.035 1.00 0.00 C ATOM 216 OG1 THR A 16 -23.284 6.547 -0.797 1.00 0.00 O ATOM 217 CG2 THR A 16 -21.590 5.907 0.794 1.00 0.00 C ATOM 0 HA THR A 16 -21.973 4.529 -1.722 1.00 0.00 H new ATOM 0 HB THR A 16 -23.631 5.231 0.751 1.00 0.00 H new ATOM 0 HG1 THR A 16 -23.484 7.332 -0.245 1.00 0.00 H new ATOM 0 HG21 THR A 16 -21.814 6.778 1.409 1.00 0.00 H new ATOM 0 HG22 THR A 16 -21.255 5.089 1.432 1.00 0.00 H new ATOM 0 HG23 THR A 16 -20.803 6.158 0.083 1.00 0.00 H new ATOM 225 N GLU A 17 -22.318 2.353 0.663 1.00 0.00 N ATOM 226 CA GLU A 17 -21.549 1.340 1.428 1.00 0.00 C ATOM 227 C GLU A 17 -20.718 0.481 0.472 1.00 0.00 C ATOM 228 O GLU A 17 -19.545 0.248 0.689 1.00 0.00 O ATOM 229 CB GLU A 17 -22.604 0.489 2.136 1.00 0.00 C ATOM 230 CG GLU A 17 -22.391 0.566 3.649 1.00 0.00 C ATOM 231 CD GLU A 17 -22.261 2.030 4.074 1.00 0.00 C ATOM 232 OE1 GLU A 17 -22.637 2.888 3.293 1.00 0.00 O ATOM 233 OE2 GLU A 17 -21.788 2.268 5.173 1.00 0.00 O ATOM 0 H GLU A 17 -23.332 2.289 0.756 1.00 0.00 H new ATOM 0 HA GLU A 17 -20.855 1.794 2.135 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -23.603 0.842 1.880 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -22.536 -0.546 1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -23.227 0.099 4.169 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -21.494 0.014 3.929 1.00 0.00 H new ATOM 240 N ARG A 18 -21.319 0.012 -0.587 1.00 0.00 N ATOM 241 CA ARG A 18 -20.566 -0.828 -1.561 1.00 0.00 C ATOM 242 C ARG A 18 -19.532 0.027 -2.299 1.00 0.00 C ATOM 243 O ARG A 18 -18.402 -0.378 -2.492 1.00 0.00 O ATOM 244 CB ARG A 18 -21.623 -1.354 -2.533 1.00 0.00 C ATOM 245 CG ARG A 18 -20.938 -1.896 -3.789 1.00 0.00 C ATOM 246 CD ARG A 18 -22.000 -2.308 -4.813 1.00 0.00 C ATOM 247 NE ARG A 18 -22.881 -3.265 -4.088 1.00 0.00 N ATOM 248 CZ ARG A 18 -22.490 -4.495 -3.897 1.00 0.00 C ATOM 249 NH1 ARG A 18 -22.148 -5.237 -4.915 1.00 0.00 N ATOM 250 NH2 ARG A 18 -22.441 -4.984 -2.688 1.00 0.00 N ATOM 0 H ARG A 18 -22.299 0.174 -0.820 1.00 0.00 H new ATOM 0 HA ARG A 18 -20.022 -1.639 -1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -22.210 -2.140 -2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -22.316 -0.556 -2.800 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -20.282 -1.137 -4.215 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -20.312 -2.751 -3.534 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -22.562 -1.444 -5.168 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -21.546 -2.774 -5.687 1.00 0.00 H new ATOM 0 HE ARG A 18 -23.790 -2.959 -3.741 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -22.186 -4.855 -5.860 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -21.842 -6.199 -4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -22.708 -4.405 -1.892 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -22.135 -5.946 -2.539 1.00 0.00 H new ATOM 264 N MET A 19 -19.907 1.208 -2.709 1.00 0.00 N ATOM 265 CA MET A 19 -18.941 2.085 -3.428 1.00 0.00 C ATOM 266 C MET A 19 -17.738 2.380 -2.532 1.00 0.00 C ATOM 267 O MET A 19 -16.604 2.337 -2.966 1.00 0.00 O ATOM 268 CB MET A 19 -19.716 3.368 -3.732 1.00 0.00 C ATOM 269 CG MET A 19 -19.925 3.494 -5.242 1.00 0.00 C ATOM 270 SD MET A 19 -20.716 1.991 -5.868 1.00 0.00 S ATOM 271 CE MET A 19 -22.023 2.802 -6.821 1.00 0.00 C ATOM 0 H MET A 19 -20.838 1.602 -2.577 1.00 0.00 H new ATOM 0 HA MET A 19 -18.556 1.622 -4.337 1.00 0.00 H new ATOM 0 HB2 MET A 19 -20.679 3.353 -3.221 1.00 0.00 H new ATOM 0 HB3 MET A 19 -19.169 4.233 -3.357 1.00 0.00 H new ATOM 0 HG2 MET A 19 -20.545 4.363 -5.463 1.00 0.00 H new ATOM 0 HG3 MET A 19 -18.968 3.649 -5.741 1.00 0.00 H new ATOM 0 HE1 MET A 19 -22.644 2.047 -7.302 1.00 0.00 H new ATOM 0 HE2 MET A 19 -22.638 3.407 -6.154 1.00 0.00 H new ATOM 0 HE3 MET A 19 -21.575 3.442 -7.581 1.00 0.00 H new ATOM 281 N MET A 20 -17.973 2.669 -1.282 1.00 0.00 N ATOM 282 CA MET A 20 -16.836 2.953 -0.363 1.00 0.00 C ATOM 283 C MET A 20 -15.937 1.721 -0.276 1.00 0.00 C ATOM 284 O MET A 20 -14.727 1.814 -0.334 1.00 0.00 O ATOM 285 CB MET A 20 -17.478 3.249 0.994 1.00 0.00 C ATOM 286 CG MET A 20 -17.427 4.754 1.266 1.00 0.00 C ATOM 287 SD MET A 20 -18.134 5.097 2.896 1.00 0.00 S ATOM 288 CE MET A 20 -16.925 6.340 3.411 1.00 0.00 C ATOM 0 H MET A 20 -18.900 2.721 -0.859 1.00 0.00 H new ATOM 0 HA MET A 20 -16.220 3.786 -0.702 1.00 0.00 H new ATOM 0 HB2 MET A 20 -18.511 2.902 1.003 1.00 0.00 H new ATOM 0 HB3 MET A 20 -16.954 2.708 1.782 1.00 0.00 H new ATOM 0 HG2 MET A 20 -16.397 5.107 1.223 1.00 0.00 H new ATOM 0 HG3 MET A 20 -17.981 5.292 0.497 1.00 0.00 H new ATOM 0 HE1 MET A 20 -17.173 6.697 4.410 1.00 0.00 H new ATOM 0 HE2 MET A 20 -15.929 5.897 3.421 1.00 0.00 H new ATOM 0 HE3 MET A 20 -16.943 7.176 2.712 1.00 0.00 H new ATOM 298 N ARG A 21 -16.525 0.563 -0.145 1.00 0.00 N ATOM 299 CA ARG A 21 -15.714 -0.679 -0.062 1.00 0.00 C ATOM 300 C ARG A 21 -14.770 -0.768 -1.264 1.00 0.00 C ATOM 301 O ARG A 21 -13.609 -1.100 -1.130 1.00 0.00 O ATOM 302 CB ARG A 21 -16.731 -1.820 -0.092 1.00 0.00 C ATOM 303 CG ARG A 21 -15.996 -3.158 -0.183 1.00 0.00 C ATOM 304 CD ARG A 21 -16.717 -4.071 -1.176 1.00 0.00 C ATOM 305 NE ARG A 21 -16.358 -5.455 -0.758 1.00 0.00 N ATOM 306 CZ ARG A 21 -17.180 -6.147 -0.018 1.00 0.00 C ATOM 307 NH1 ARG A 21 -17.953 -5.541 0.841 1.00 0.00 N ATOM 308 NH2 ARG A 21 -17.230 -7.446 -0.138 1.00 0.00 N ATOM 0 H ARG A 21 -17.534 0.426 -0.092 1.00 0.00 H new ATOM 0 HA ARG A 21 -15.095 -0.712 0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -17.350 -1.793 0.805 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -17.400 -1.702 -0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -14.966 -2.998 -0.502 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.956 -3.630 0.799 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -17.795 -3.916 -1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -16.397 -3.872 -2.199 1.00 0.00 H new ATOM 0 HE ARG A 21 -15.469 -5.862 -1.050 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.915 -4.526 0.934 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.596 -6.082 1.419 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -16.626 -7.920 -0.810 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -17.873 -7.987 0.440 1.00 0.00 H new ATOM 322 N ILE A 22 -15.259 -0.469 -2.438 1.00 0.00 N ATOM 323 CA ILE A 22 -14.387 -0.534 -3.646 1.00 0.00 C ATOM 324 C ILE A 22 -13.281 0.520 -3.553 1.00 0.00 C ATOM 325 O ILE A 22 -12.164 0.301 -3.979 1.00 0.00 O ATOM 326 CB ILE A 22 -15.316 -0.233 -4.822 1.00 0.00 C ATOM 327 CG1 ILE A 22 -16.365 -1.342 -4.938 1.00 0.00 C ATOM 328 CG2 ILE A 22 -14.501 -0.168 -6.114 1.00 0.00 C ATOM 329 CD1 ILE A 22 -15.668 -2.684 -5.168 1.00 0.00 C ATOM 0 H ILE A 22 -16.223 -0.183 -2.612 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.897 -1.502 -3.752 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.812 0.724 -4.657 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -16.967 -1.384 -4.030 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.046 -1.128 -5.762 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -15.164 0.047 -6.952 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -13.752 0.620 -6.033 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -14.005 -1.124 -6.280 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -16.416 -3.473 -5.250 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -15.086 -2.638 -6.088 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -15.005 -2.898 -4.329 1.00 0.00 H new ATOM 341 N ASN A 23 -13.582 1.661 -2.996 1.00 0.00 N ATOM 342 CA ASN A 23 -12.546 2.727 -2.873 1.00 0.00 C ATOM 343 C ASN A 23 -11.399 2.247 -1.982 1.00 0.00 C ATOM 344 O ASN A 23 -10.239 2.460 -2.278 1.00 0.00 O ATOM 345 CB ASN A 23 -13.269 3.910 -2.228 1.00 0.00 C ATOM 346 CG ASN A 23 -14.051 4.676 -3.297 1.00 0.00 C ATOM 347 OD1 ASN A 23 -14.361 4.138 -4.341 1.00 0.00 O ATOM 348 ND2 ASN A 23 -14.385 5.918 -3.078 1.00 0.00 N ATOM 0 H ASN A 23 -14.499 1.902 -2.621 1.00 0.00 H new ATOM 0 HA ASN A 23 -12.110 2.993 -3.836 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -13.946 3.556 -1.451 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -12.549 4.571 -1.746 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.907 6.438 -3.784 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -14.124 6.369 -2.201 1.00 0.00 H new ATOM 355 N TRP A 24 -11.711 1.595 -0.895 1.00 0.00 N ATOM 356 CA TRP A 24 -10.636 1.098 0.009 1.00 0.00 C ATOM 357 C TRP A 24 -9.854 -0.020 -0.683 1.00 0.00 C ATOM 358 O TRP A 24 -8.658 -0.151 -0.519 1.00 0.00 O ATOM 359 CB TRP A 24 -11.368 0.560 1.239 1.00 0.00 C ATOM 360 CG TRP A 24 -10.463 0.628 2.427 1.00 0.00 C ATOM 361 CD1 TRP A 24 -10.014 1.769 2.997 1.00 0.00 C ATOM 362 CD2 TRP A 24 -9.890 -0.468 3.198 1.00 0.00 C ATOM 363 NE1 TRP A 24 -9.202 1.444 4.069 1.00 0.00 N ATOM 364 CE2 TRP A 24 -9.095 0.077 4.233 1.00 0.00 C ATOM 365 CE3 TRP A 24 -9.983 -1.869 3.100 1.00 0.00 C ATOM 366 CZ2 TRP A 24 -8.415 -0.738 5.139 1.00 0.00 C ATOM 367 CZ3 TRP A 24 -9.300 -2.692 4.010 1.00 0.00 C ATOM 368 CH2 TRP A 24 -8.518 -2.127 5.028 1.00 0.00 C ATOM 0 H TRP A 24 -12.663 1.385 -0.594 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.920 1.876 0.274 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -12.271 1.143 1.422 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.683 -0.469 1.067 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -10.251 2.770 2.669 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -8.739 2.130 4.665 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.583 -2.314 2.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.813 -0.298 5.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -9.377 -3.766 3.926 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -7.996 -2.765 5.726 1.00 0.00 H new ATOM 379 N LYS A 25 -10.525 -0.825 -1.460 1.00 0.00 N ATOM 380 CA LYS A 25 -9.825 -1.934 -2.170 1.00 0.00 C ATOM 381 C LYS A 25 -8.731 -1.369 -3.080 1.00 0.00 C ATOM 382 O LYS A 25 -7.583 -1.759 -3.003 1.00 0.00 O ATOM 383 CB LYS A 25 -10.911 -2.622 -3.000 1.00 0.00 C ATOM 384 CG LYS A 25 -12.108 -2.948 -2.105 1.00 0.00 C ATOM 385 CD LYS A 25 -12.182 -4.460 -1.882 1.00 0.00 C ATOM 386 CE LYS A 25 -12.572 -4.744 -0.430 1.00 0.00 C ATOM 387 NZ LYS A 25 -11.383 -5.419 0.162 1.00 0.00 N ATOM 0 H LYS A 25 -11.528 -0.763 -1.634 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.340 -2.626 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.222 -1.974 -3.820 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.518 -3.535 -3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -12.012 -2.433 -1.149 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -13.029 -2.592 -2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.913 -4.903 -2.559 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.219 -4.919 -2.107 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.809 -3.823 0.103 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.455 -5.380 -0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.573 -5.646 1.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.185 -6.296 -0.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.559 -4.787 0.102 1.00 0.00 H new ATOM 401 N LYS A 26 -9.078 -0.449 -3.939 1.00 0.00 N ATOM 402 CA LYS A 26 -8.056 0.142 -4.850 1.00 0.00 C ATOM 403 C LYS A 26 -7.019 0.923 -4.039 1.00 0.00 C ATOM 404 O LYS A 26 -5.837 0.644 -4.093 1.00 0.00 O ATOM 405 CB LYS A 26 -8.839 1.082 -5.767 1.00 0.00 C ATOM 406 CG LYS A 26 -9.922 0.291 -6.504 1.00 0.00 C ATOM 407 CD LYS A 26 -9.536 0.147 -7.978 1.00 0.00 C ATOM 408 CE LYS A 26 -10.668 -0.549 -8.737 1.00 0.00 C ATOM 409 NZ LYS A 26 -11.429 0.553 -9.386 1.00 0.00 N ATOM 0 H LYS A 26 -10.023 -0.082 -4.049 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.514 -0.617 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.293 1.883 -5.183 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.166 1.552 -6.484 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.041 -0.693 -6.050 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.882 0.800 -6.417 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.343 1.128 -8.412 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.615 -0.429 -8.069 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.277 -1.248 -9.477 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.302 -1.123 -8.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.223 0.155 -9.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.795 1.198 -8.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.801 1.077 -10.028 1.00 0.00 H new ATOM 423 N TRP A 27 -7.452 1.900 -3.290 1.00 0.00 N ATOM 424 CA TRP A 27 -6.494 2.699 -2.476 1.00 0.00 C ATOM 425 C TRP A 27 -5.463 1.779 -1.817 1.00 0.00 C ATOM 426 O TRP A 27 -4.295 2.100 -1.731 1.00 0.00 O ATOM 427 CB TRP A 27 -7.353 3.389 -1.417 1.00 0.00 C ATOM 428 CG TRP A 27 -6.748 4.711 -1.067 1.00 0.00 C ATOM 429 CD1 TRP A 27 -6.297 5.058 0.160 1.00 0.00 C ATOM 430 CD2 TRP A 27 -6.520 5.863 -1.929 1.00 0.00 C ATOM 431 NE1 TRP A 27 -5.807 6.351 0.106 1.00 0.00 N ATOM 432 CE2 TRP A 27 -5.922 6.889 -1.161 1.00 0.00 C ATOM 433 CE3 TRP A 27 -6.772 6.115 -3.290 1.00 0.00 C ATOM 434 CZ2 TRP A 27 -5.586 8.122 -1.722 1.00 0.00 C ATOM 435 CZ3 TRP A 27 -6.434 7.354 -3.858 1.00 0.00 C ATOM 436 CH2 TRP A 27 -5.843 8.356 -3.075 1.00 0.00 C ATOM 0 H TRP A 27 -8.429 2.179 -3.207 1.00 0.00 H new ATOM 0 HA TRP A 27 -5.938 3.416 -3.079 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -8.367 3.529 -1.791 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -7.425 2.763 -0.527 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -6.316 4.429 1.038 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -5.409 6.846 0.904 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.228 5.351 -3.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -5.130 8.890 -1.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.630 7.536 -4.904 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -5.587 9.307 -3.517 1.00 0.00 H new ATOM 447 N TRP A 28 -5.887 0.635 -1.352 1.00 0.00 N ATOM 448 CA TRP A 28 -4.928 -0.305 -0.701 1.00 0.00 C ATOM 449 C TRP A 28 -3.973 -0.888 -1.746 1.00 0.00 C ATOM 450 O TRP A 28 -2.782 -0.982 -1.527 1.00 0.00 O ATOM 451 CB TRP A 28 -5.794 -1.407 -0.090 1.00 0.00 C ATOM 452 CG TRP A 28 -5.496 -1.523 1.370 1.00 0.00 C ATOM 453 CD1 TRP A 28 -5.035 -2.637 1.982 1.00 0.00 C ATOM 454 CD2 TRP A 28 -5.629 -0.510 2.409 1.00 0.00 C ATOM 455 NE1 TRP A 28 -4.876 -2.373 3.331 1.00 0.00 N ATOM 456 CE2 TRP A 28 -5.229 -1.075 3.643 1.00 0.00 C ATOM 457 CE3 TRP A 28 -6.053 0.831 2.401 1.00 0.00 C ATOM 458 CZ2 TRP A 28 -5.249 -0.337 4.827 1.00 0.00 C ATOM 459 CZ3 TRP A 28 -6.075 1.578 3.590 1.00 0.00 C ATOM 460 CH2 TRP A 28 -5.674 0.995 4.801 1.00 0.00 C ATOM 0 H TRP A 28 -6.853 0.311 -1.394 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.315 0.189 0.053 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -6.850 -1.180 -0.240 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.598 -2.356 -0.589 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.825 -3.579 1.497 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.539 -3.054 4.012 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.364 1.290 1.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.939 -0.791 5.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.402 2.607 3.572 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.693 1.574 5.712 1.00 0.00 H new ATOM 471 N GLN A 29 -4.485 -1.277 -2.882 1.00 0.00 N ATOM 472 CA GLN A 29 -3.601 -1.849 -3.937 1.00 0.00 C ATOM 473 C GLN A 29 -2.484 -0.858 -4.270 1.00 0.00 C ATOM 474 O GLN A 29 -1.315 -1.138 -4.086 1.00 0.00 O ATOM 475 CB GLN A 29 -4.512 -2.059 -5.148 1.00 0.00 C ATOM 476 CG GLN A 29 -3.728 -2.758 -6.261 1.00 0.00 C ATOM 477 CD GLN A 29 -3.500 -1.781 -7.416 1.00 0.00 C ATOM 478 OE1 GLN A 29 -4.379 -1.565 -8.227 1.00 0.00 O ATOM 479 NE2 GLN A 29 -2.349 -1.177 -7.526 1.00 0.00 N ATOM 0 H GLN A 29 -5.474 -1.224 -3.125 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.125 -2.778 -3.624 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.377 -2.659 -4.866 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.891 -1.100 -5.502 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.772 -3.114 -5.878 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.276 -3.632 -6.613 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.611 -1.358 -6.846 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.187 -0.524 -8.292 1.00 0.00 H new ATOM 488 N VAL A 30 -2.835 0.304 -4.750 1.00 0.00 N ATOM 489 CA VAL A 30 -1.793 1.315 -5.085 1.00 0.00 C ATOM 490 C VAL A 30 -0.975 1.646 -3.835 1.00 0.00 C ATOM 491 O VAL A 30 0.180 2.014 -3.914 1.00 0.00 O ATOM 492 CB VAL A 30 -2.569 2.543 -5.561 1.00 0.00 C ATOM 493 CG1 VAL A 30 -1.587 3.655 -5.933 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.405 2.172 -6.788 1.00 0.00 C ATOM 0 H VAL A 30 -3.797 0.596 -4.924 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.095 0.961 -5.843 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.225 2.890 -4.763 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.140 4.531 -6.272 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.989 3.919 -5.061 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.931 3.309 -6.731 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.959 3.047 -7.129 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.747 1.826 -7.585 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.105 1.379 -6.525 1.00 0.00 H new ATOM 504 N PHE A 31 -1.568 1.512 -2.680 1.00 0.00 N ATOM 505 CA PHE A 31 -0.830 1.811 -1.420 1.00 0.00 C ATOM 506 C PHE A 31 0.282 0.779 -1.212 1.00 0.00 C ATOM 507 O PHE A 31 1.429 1.123 -1.007 1.00 0.00 O ATOM 508 CB PHE A 31 -1.882 1.699 -0.309 1.00 0.00 C ATOM 509 CG PHE A 31 -1.222 1.914 1.032 1.00 0.00 C ATOM 510 CD1 PHE A 31 -0.152 2.809 1.150 1.00 0.00 C ATOM 511 CD2 PHE A 31 -1.679 1.216 2.155 1.00 0.00 C ATOM 512 CE1 PHE A 31 0.463 3.004 2.393 1.00 0.00 C ATOM 513 CE2 PHE A 31 -1.065 1.412 3.398 1.00 0.00 C ATOM 514 CZ PHE A 31 0.005 2.306 3.517 1.00 0.00 C ATOM 0 H PHE A 31 -2.533 1.208 -2.555 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.358 2.794 -1.435 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -2.668 2.438 -0.462 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.356 0.718 -0.340 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.199 3.349 0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.505 0.526 2.063 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.290 3.692 2.485 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.417 0.873 4.265 1.00 0.00 H new ATOM 0 HZ PHE A 31 0.478 2.458 4.476 1.00 0.00 H new ATOM 524 N TYR A 32 -0.047 -0.483 -1.265 1.00 0.00 N ATOM 525 CA TYR A 32 0.994 -1.532 -1.073 1.00 0.00 C ATOM 526 C TYR A 32 2.124 -1.340 -2.086 1.00 0.00 C ATOM 527 O TYR A 32 3.290 -1.438 -1.757 1.00 0.00 O ATOM 528 CB TYR A 32 0.271 -2.857 -1.319 1.00 0.00 C ATOM 529 CG TYR A 32 0.995 -3.968 -0.596 1.00 0.00 C ATOM 530 CD1 TYR A 32 2.160 -4.516 -1.144 1.00 0.00 C ATOM 531 CD2 TYR A 32 0.500 -4.449 0.622 1.00 0.00 C ATOM 532 CE1 TYR A 32 2.832 -5.546 -0.474 1.00 0.00 C ATOM 533 CE2 TYR A 32 1.172 -5.479 1.292 1.00 0.00 C ATOM 534 CZ TYR A 32 2.337 -6.027 0.744 1.00 0.00 C ATOM 535 OH TYR A 32 2.999 -7.042 1.404 1.00 0.00 O ATOM 0 H TYR A 32 -0.990 -0.832 -1.433 1.00 0.00 H new ATOM 0 HA TYR A 32 1.445 -1.493 -0.081 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.759 -2.792 -0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.232 -3.069 -2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.541 -4.145 -2.084 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.399 -4.026 1.045 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.731 -5.969 -0.897 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.791 -5.850 2.232 1.00 0.00 H new ATOM 0 HH TYR A 32 2.524 -7.257 2.234 1.00 0.00 H new ATOM 545 N THR A 33 1.789 -1.066 -3.317 1.00 0.00 N ATOM 546 CA THR A 33 2.846 -0.865 -4.349 1.00 0.00 C ATOM 547 C THR A 33 3.615 0.428 -4.071 1.00 0.00 C ATOM 548 O THR A 33 4.826 0.474 -4.163 1.00 0.00 O ATOM 549 CB THR A 33 2.092 -0.767 -5.676 1.00 0.00 C ATOM 550 OG1 THR A 33 0.867 -1.480 -5.576 1.00 0.00 O ATOM 551 CG2 THR A 33 2.943 -1.367 -6.796 1.00 0.00 C ATOM 0 H THR A 33 0.830 -0.973 -3.653 1.00 0.00 H new ATOM 0 HA THR A 33 3.577 -1.674 -4.356 1.00 0.00 H new ATOM 0 HB THR A 33 1.887 0.280 -5.901 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.170 -0.885 -5.230 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.404 -1.296 -7.741 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.882 -0.819 -6.872 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.150 -2.414 -6.574 1.00 0.00 H new ATOM 559 N VAL A 34 2.922 1.480 -3.730 1.00 0.00 N ATOM 560 CA VAL A 34 3.613 2.769 -3.445 1.00 0.00 C ATOM 561 C VAL A 34 4.549 2.610 -2.243 1.00 0.00 C ATOM 562 O VAL A 34 5.689 3.030 -2.272 1.00 0.00 O ATOM 563 CB VAL A 34 2.492 3.756 -3.126 1.00 0.00 C ATOM 564 CG1 VAL A 34 3.093 5.052 -2.581 1.00 0.00 C ATOM 565 CG2 VAL A 34 1.702 4.058 -4.401 1.00 0.00 C ATOM 0 H VAL A 34 1.907 1.502 -3.636 1.00 0.00 H new ATOM 0 HA VAL A 34 4.225 3.106 -4.282 1.00 0.00 H new ATOM 0 HB VAL A 34 1.827 3.322 -2.379 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.293 5.756 -2.353 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.657 4.838 -1.673 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.758 5.487 -3.327 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.902 4.762 -4.175 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.367 4.492 -5.147 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.273 3.135 -4.791 1.00 0.00 H new ATOM 575 N VAL A 35 4.077 2.006 -1.187 1.00 0.00 N ATOM 576 CA VAL A 35 4.943 1.821 0.012 1.00 0.00 C ATOM 577 C VAL A 35 6.191 1.021 -0.365 1.00 0.00 C ATOM 578 O VAL A 35 7.293 1.349 0.030 1.00 0.00 O ATOM 579 CB VAL A 35 4.085 1.043 1.010 1.00 0.00 C ATOM 580 CG1 VAL A 35 4.785 1.013 2.370 1.00 0.00 C ATOM 581 CG2 VAL A 35 2.725 1.728 1.156 1.00 0.00 C ATOM 0 H VAL A 35 3.131 1.633 -1.102 1.00 0.00 H new ATOM 0 HA VAL A 35 5.284 2.769 0.428 1.00 0.00 H new ATOM 0 HB VAL A 35 3.944 0.024 0.649 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.174 0.458 3.082 1.00 0.00 H new ATOM 0 HG12 VAL A 35 5.755 0.527 2.269 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.926 2.032 2.729 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.113 1.174 1.867 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.868 2.747 1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.224 1.752 0.188 1.00 0.00 H new ATOM 591 N ASP A 36 6.030 -0.023 -1.132 1.00 0.00 N ATOM 592 CA ASP A 36 7.212 -0.835 -1.537 1.00 0.00 C ATOM 593 C ASP A 36 8.240 0.058 -2.234 1.00 0.00 C ATOM 594 O ASP A 36 9.416 0.025 -1.928 1.00 0.00 O ATOM 595 CB ASP A 36 6.663 -1.883 -2.506 1.00 0.00 C ATOM 596 CG ASP A 36 6.153 -3.090 -1.717 1.00 0.00 C ATOM 597 OD1 ASP A 36 6.838 -3.504 -0.797 1.00 0.00 O ATOM 598 OD2 ASP A 36 5.085 -3.580 -2.047 1.00 0.00 O ATOM 0 H ASP A 36 5.134 -0.348 -1.495 1.00 0.00 H new ATOM 0 HA ASP A 36 7.712 -1.297 -0.686 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.855 -1.456 -3.101 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.442 -2.193 -3.202 1.00 0.00 H new ATOM 603 N TYR A 37 7.805 0.862 -3.165 1.00 0.00 N ATOM 604 CA TYR A 37 8.757 1.762 -3.873 1.00 0.00 C ATOM 605 C TYR A 37 9.523 2.609 -2.855 1.00 0.00 C ATOM 606 O TYR A 37 10.730 2.738 -2.920 1.00 0.00 O ATOM 607 CB TYR A 37 7.882 2.648 -4.761 1.00 0.00 C ATOM 608 CG TYR A 37 8.688 3.829 -5.246 1.00 0.00 C ATOM 609 CD1 TYR A 37 9.855 3.623 -5.992 1.00 0.00 C ATOM 610 CD2 TYR A 37 8.269 5.132 -4.950 1.00 0.00 C ATOM 611 CE1 TYR A 37 10.602 4.718 -6.441 1.00 0.00 C ATOM 612 CE2 TYR A 37 9.016 6.227 -5.399 1.00 0.00 C ATOM 613 CZ TYR A 37 10.182 6.020 -6.145 1.00 0.00 C ATOM 614 OH TYR A 37 10.918 7.100 -6.588 1.00 0.00 O ATOM 0 H TYR A 37 6.833 0.934 -3.465 1.00 0.00 H new ATOM 0 HA TYR A 37 9.496 1.212 -4.456 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.510 2.075 -5.610 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.011 2.993 -4.203 1.00 0.00 H new ATOM 0 HD1 TYR A 37 10.179 2.618 -6.221 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.369 5.292 -4.375 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.502 4.558 -7.016 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.693 7.232 -5.170 1.00 0.00 H new ATOM 0 HH TYR A 37 10.487 7.931 -6.297 1.00 0.00 H new ATOM 624 N VAL A 38 8.830 3.183 -1.908 1.00 0.00 N ATOM 625 CA VAL A 38 9.519 4.015 -0.883 1.00 0.00 C ATOM 626 C VAL A 38 10.614 3.195 -0.196 1.00 0.00 C ATOM 627 O VAL A 38 11.730 3.647 -0.032 1.00 0.00 O ATOM 628 CB VAL A 38 8.428 4.400 0.116 1.00 0.00 C ATOM 629 CG1 VAL A 38 9.062 5.093 1.323 1.00 0.00 C ATOM 630 CG2 VAL A 38 7.436 5.352 -0.555 1.00 0.00 C ATOM 0 H VAL A 38 7.818 3.111 -1.801 1.00 0.00 H new ATOM 0 HA VAL A 38 10.000 4.893 -1.314 1.00 0.00 H new ATOM 0 HB VAL A 38 7.905 3.502 0.446 1.00 0.00 H new ATOM 0 HG11 VAL A 38 8.284 5.367 2.035 1.00 0.00 H new ATOM 0 HG12 VAL A 38 9.769 4.416 1.801 1.00 0.00 H new ATOM 0 HG13 VAL A 38 9.585 5.991 0.994 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.658 5.627 0.157 1.00 0.00 H new ATOM 0 HG22 VAL A 38 7.959 6.249 -0.885 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.983 4.859 -1.415 1.00 0.00 H new ATOM 640 N ASN A 39 10.306 1.989 0.200 1.00 0.00 N ATOM 641 CA ASN A 39 11.335 1.143 0.868 1.00 0.00 C ATOM 642 C ASN A 39 12.579 1.052 -0.016 1.00 0.00 C ATOM 643 O ASN A 39 13.697 1.172 0.448 1.00 0.00 O ATOM 644 CB ASN A 39 10.683 -0.231 1.024 1.00 0.00 C ATOM 645 CG ASN A 39 11.357 -0.989 2.169 1.00 0.00 C ATOM 646 OD1 ASN A 39 12.099 -0.414 2.940 1.00 0.00 O ATOM 647 ND2 ASN A 39 11.129 -2.266 2.313 1.00 0.00 N ATOM 0 H ASN A 39 9.390 1.555 0.090 1.00 0.00 H new ATOM 0 HA ASN A 39 11.650 1.549 1.829 1.00 0.00 H new ATOM 0 HB2 ASN A 39 9.618 -0.119 1.225 1.00 0.00 H new ATOM 0 HB3 ASN A 39 10.774 -0.796 0.096 1.00 0.00 H new ATOM 0 HD21 ASN A 39 11.574 -2.781 3.073 1.00 0.00 H new ATOM 0 HD22 ASN A 39 10.506 -2.749 1.666 1.00 0.00 H new ATOM 654 N GLN A 40 12.388 0.850 -1.288 1.00 0.00 N ATOM 655 CA GLN A 40 13.553 0.759 -2.213 1.00 0.00 C ATOM 656 C GLN A 40 14.365 2.054 -2.152 1.00 0.00 C ATOM 657 O GLN A 40 15.580 2.038 -2.168 1.00 0.00 O ATOM 658 CB GLN A 40 12.943 0.572 -3.603 1.00 0.00 C ATOM 659 CG GLN A 40 14.052 0.608 -4.657 1.00 0.00 C ATOM 660 CD GLN A 40 13.530 1.289 -5.924 1.00 0.00 C ATOM 661 OE1 GLN A 40 12.494 0.923 -6.441 1.00 0.00 O ATOM 662 NE2 GLN A 40 14.210 2.271 -6.449 1.00 0.00 N ATOM 0 H GLN A 40 11.475 0.744 -1.729 1.00 0.00 H new ATOM 0 HA GLN A 40 14.228 -0.057 -1.955 1.00 0.00 H new ATOM 0 HB2 GLN A 40 12.410 -0.378 -3.653 1.00 0.00 H new ATOM 0 HB3 GLN A 40 12.214 1.358 -3.800 1.00 0.00 H new ATOM 0 HG2 GLN A 40 14.917 1.147 -4.272 1.00 0.00 H new ATOM 0 HG3 GLN A 40 14.384 -0.405 -4.886 1.00 0.00 H new ATOM 0 HE21 GLN A 40 15.080 2.578 -6.015 1.00 0.00 H new ATOM 0 HE22 GLN A 40 13.871 2.731 -7.294 1.00 0.00 H new ATOM 671 N ILE A 41 13.703 3.176 -2.073 1.00 0.00 N ATOM 672 CA ILE A 41 14.439 4.470 -2.002 1.00 0.00 C ATOM 673 C ILE A 41 15.268 4.521 -0.718 1.00 0.00 C ATOM 674 O ILE A 41 16.470 4.699 -0.750 1.00 0.00 O ATOM 675 CB ILE A 41 13.357 5.552 -1.985 1.00 0.00 C ATOM 676 CG1 ILE A 41 12.445 5.393 -3.206 1.00 0.00 C ATOM 677 CG2 ILE A 41 14.015 6.932 -2.021 1.00 0.00 C ATOM 678 CD1 ILE A 41 13.294 5.171 -4.459 1.00 0.00 C ATOM 0 H ILE A 41 12.686 3.253 -2.055 1.00 0.00 H new ATOM 0 HA ILE A 41 15.125 4.603 -2.838 1.00 0.00 H new ATOM 0 HB ILE A 41 12.764 5.452 -1.076 1.00 0.00 H new ATOM 0 HG12 ILE A 41 11.769 4.551 -3.059 1.00 0.00 H new ATOM 0 HG13 ILE A 41 11.826 6.282 -3.327 1.00 0.00 H new ATOM 0 HG21 ILE A 41 13.244 7.703 -2.009 1.00 0.00 H new ATOM 0 HG22 ILE A 41 14.660 7.050 -1.151 1.00 0.00 H new ATOM 0 HG23 ILE A 41 14.610 7.028 -2.929 1.00 0.00 H new ATOM 0 HD11 ILE A 41 12.642 5.058 -5.325 1.00 0.00 H new ATOM 0 HD12 ILE A 41 13.952 6.027 -4.609 1.00 0.00 H new ATOM 0 HD13 ILE A 41 13.894 4.269 -4.337 1.00 0.00 H new ATOM 690 N ILE A 42 14.637 4.356 0.411 1.00 0.00 N ATOM 691 CA ILE A 42 15.393 4.384 1.695 1.00 0.00 C ATOM 692 C ILE A 42 16.648 3.523 1.564 1.00 0.00 C ATOM 693 O ILE A 42 17.759 4.016 1.572 1.00 0.00 O ATOM 694 CB ILE A 42 14.437 3.788 2.732 1.00 0.00 C ATOM 695 CG1 ILE A 42 13.416 4.848 3.149 1.00 0.00 C ATOM 696 CG2 ILE A 42 15.228 3.335 3.963 1.00 0.00 C ATOM 697 CD1 ILE A 42 12.589 4.333 4.329 1.00 0.00 C ATOM 0 H ILE A 42 13.632 4.203 0.501 1.00 0.00 H new ATOM 0 HA ILE A 42 15.713 5.388 1.974 1.00 0.00 H new ATOM 0 HB ILE A 42 13.922 2.932 2.297 1.00 0.00 H new ATOM 0 HG12 ILE A 42 13.927 5.770 3.426 1.00 0.00 H new ATOM 0 HG13 ILE A 42 12.762 5.086 2.310 1.00 0.00 H new ATOM 0 HG21 ILE A 42 14.545 2.911 4.699 1.00 0.00 H new ATOM 0 HG22 ILE A 42 15.958 2.581 3.669 1.00 0.00 H new ATOM 0 HG23 ILE A 42 15.745 4.190 4.398 1.00 0.00 H new ATOM 0 HD11 ILE A 42 11.863 5.091 4.623 1.00 0.00 H new ATOM 0 HD12 ILE A 42 12.065 3.423 4.037 1.00 0.00 H new ATOM 0 HD13 ILE A 42 13.249 4.118 5.169 1.00 0.00 H new ATOM 709 N GLN A 43 16.476 2.238 1.435 1.00 0.00 N ATOM 710 CA GLN A 43 17.656 1.340 1.295 1.00 0.00 C ATOM 711 C GLN A 43 18.658 1.950 0.311 1.00 0.00 C ATOM 712 O GLN A 43 19.855 1.860 0.494 1.00 0.00 O ATOM 713 CB GLN A 43 17.094 0.030 0.744 1.00 0.00 C ATOM 714 CG GLN A 43 17.955 -1.139 1.228 1.00 0.00 C ATOM 715 CD GLN A 43 17.497 -2.428 0.545 1.00 0.00 C ATOM 716 OE1 GLN A 43 18.308 -3.212 0.093 1.00 0.00 O ATOM 717 NE2 GLN A 43 16.221 -2.684 0.449 1.00 0.00 N ATOM 0 H GLN A 43 15.570 1.770 1.420 1.00 0.00 H new ATOM 0 HA GLN A 43 18.181 1.190 2.239 1.00 0.00 H new ATOM 0 HB2 GLN A 43 16.063 -0.103 1.073 1.00 0.00 H new ATOM 0 HB3 GLN A 43 17.079 0.058 -0.346 1.00 0.00 H new ATOM 0 HG2 GLN A 43 19.004 -0.949 1.003 1.00 0.00 H new ATOM 0 HG3 GLN A 43 17.874 -1.240 2.310 1.00 0.00 H new ATOM 0 HE21 GLN A 43 15.539 -2.027 0.828 1.00 0.00 H new ATOM 0 HE22 GLN A 43 15.906 -3.541 -0.005 1.00 0.00 H new ATOM 726 N LEU A 44 18.175 2.574 -0.729 1.00 0.00 N ATOM 727 CA LEU A 44 19.098 3.193 -1.723 1.00 0.00 C ATOM 728 C LEU A 44 19.817 4.390 -1.096 1.00 0.00 C ATOM 729 O LEU A 44 20.932 4.715 -1.451 1.00 0.00 O ATOM 730 CB LEU A 44 18.196 3.650 -2.869 1.00 0.00 C ATOM 731 CG LEU A 44 18.524 2.849 -4.130 1.00 0.00 C ATOM 732 CD1 LEU A 44 17.540 3.220 -5.241 1.00 0.00 C ATOM 733 CD2 LEU A 44 19.949 3.175 -4.583 1.00 0.00 C ATOM 0 H LEU A 44 17.182 2.682 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 44 19.868 2.500 -2.063 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.149 3.510 -2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 44 18.338 4.715 -3.055 1.00 0.00 H new ATOM 0 HG LEU A 44 18.444 1.783 -3.915 1.00 0.00 H new ATOM 0 HD11 LEU A 44 17.774 2.649 -6.140 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.524 2.990 -4.919 1.00 0.00 H new ATOM 0 HD13 LEU A 44 17.620 4.285 -5.457 1.00 0.00 H new ATOM 0 HD21 LEU A 44 20.184 2.605 -5.482 1.00 0.00 H new ATOM 0 HD22 LEU A 44 20.028 4.241 -4.798 1.00 0.00 H new ATOM 0 HD23 LEU A 44 20.651 2.912 -3.792 1.00 0.00 H new ATOM 745 N MET A 45 19.183 5.048 -0.165 1.00 0.00 N ATOM 746 CA MET A 45 19.823 6.225 0.487 1.00 0.00 C ATOM 747 C MET A 45 20.741 5.766 1.623 1.00 0.00 C ATOM 748 O MET A 45 21.761 6.369 1.893 1.00 0.00 O ATOM 749 CB MET A 45 18.658 7.047 1.040 1.00 0.00 C ATOM 750 CG MET A 45 18.716 8.465 0.470 1.00 0.00 C ATOM 751 SD MET A 45 17.649 9.552 1.448 1.00 0.00 S ATOM 752 CE MET A 45 16.640 10.170 0.079 1.00 0.00 C ATOM 0 H MET A 45 18.248 4.821 0.173 1.00 0.00 H new ATOM 0 HA MET A 45 20.438 6.799 -0.206 1.00 0.00 H new ATOM 0 HB2 MET A 45 17.710 6.577 0.777 1.00 0.00 H new ATOM 0 HB3 MET A 45 18.707 7.079 2.128 1.00 0.00 H new ATOM 0 HG2 MET A 45 19.742 8.833 0.487 1.00 0.00 H new ATOM 0 HG3 MET A 45 18.395 8.463 -0.572 1.00 0.00 H new ATOM 0 HE1 MET A 45 15.899 10.872 0.461 1.00 0.00 H new ATOM 0 HE2 MET A 45 17.279 10.676 -0.645 1.00 0.00 H new ATOM 0 HE3 MET A 45 16.133 9.335 -0.405 1.00 0.00 H new ATOM 762 N SER A 46 20.383 4.706 2.293 1.00 0.00 N ATOM 763 CA SER A 46 21.232 4.210 3.415 1.00 0.00 C ATOM 764 C SER A 46 22.300 3.244 2.892 1.00 0.00 C ATOM 765 O SER A 46 23.206 2.863 3.606 1.00 0.00 O ATOM 766 CB SER A 46 20.266 3.483 4.348 1.00 0.00 C ATOM 767 OG SER A 46 20.918 3.213 5.582 1.00 0.00 O ATOM 0 H SER A 46 19.540 4.161 2.113 1.00 0.00 H new ATOM 0 HA SER A 46 21.760 5.019 3.920 1.00 0.00 H new ATOM 0 HB2 SER A 46 19.379 4.093 4.518 1.00 0.00 H new ATOM 0 HB3 SER A 46 19.930 2.553 3.890 1.00 0.00 H new ATOM 0 HG SER A 46 20.300 2.748 6.184 1.00 0.00 H new ATOM 854 N SER A 51 29.926 1.421 1.718 1.00 0.00 N ATOM 855 CA SER A 51 30.233 1.094 0.295 1.00 0.00 C ATOM 856 C SER A 51 31.748 1.045 0.079 1.00 0.00 C ATOM 857 O SER A 51 32.289 0.055 -0.372 1.00 0.00 O ATOM 858 CB SER A 51 29.613 2.231 -0.515 1.00 0.00 C ATOM 859 OG SER A 51 30.353 3.425 -0.292 1.00 0.00 O ATOM 0 HA SER A 51 29.839 0.122 0.000 1.00 0.00 H new ATOM 0 HB2 SER A 51 29.616 1.981 -1.576 1.00 0.00 H new ATOM 0 HB3 SER A 51 28.572 2.375 -0.224 1.00 0.00 H new ATOM 0 HG SER A 51 29.958 4.156 -0.812 1.00 0.00 H new ATOM 865 N LEU A 52 32.437 2.107 0.396 1.00 0.00 N ATOM 866 CA LEU A 52 33.916 2.119 0.208 1.00 0.00 C ATOM 867 C LEU A 52 34.552 0.938 0.946 1.00 0.00 C ATOM 868 O LEU A 52 35.584 0.432 0.552 1.00 0.00 O ATOM 869 CB LEU A 52 34.384 3.444 0.810 1.00 0.00 C ATOM 870 CG LEU A 52 35.884 3.615 0.567 1.00 0.00 C ATOM 871 CD1 LEU A 52 36.138 3.839 -0.924 1.00 0.00 C ATOM 872 CD2 LEU A 52 36.393 4.822 1.357 1.00 0.00 C ATOM 0 H LEU A 52 32.040 2.966 0.777 1.00 0.00 H new ATOM 0 HA LEU A 52 34.199 2.028 -0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 52 33.836 4.273 0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 52 34.174 3.464 1.879 1.00 0.00 H new ATOM 0 HG LEU A 52 36.409 2.718 0.894 1.00 0.00 H new ATOM 0 HD11 LEU A 52 37.207 3.961 -1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 52 35.775 2.980 -1.488 1.00 0.00 H new ATOM 0 HD13 LEU A 52 35.613 4.736 -1.252 1.00 0.00 H new ATOM 0 HD21 LEU A 52 37.462 4.945 1.185 1.00 0.00 H new ATOM 0 HD22 LEU A 52 35.867 5.719 1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 52 36.213 4.663 2.420 1.00 0.00 H new ATOM 884 N ASN A 53 33.941 0.491 2.008 1.00 0.00 N ATOM 885 CA ASN A 53 34.514 -0.664 2.760 1.00 0.00 C ATOM 886 C ASN A 53 34.192 -1.966 2.024 1.00 0.00 C ATOM 887 O ASN A 53 34.898 -2.948 2.140 1.00 0.00 O ATOM 888 CB ASN A 53 33.837 -0.640 4.138 1.00 0.00 C ATOM 889 CG ASN A 53 34.497 -1.679 5.045 1.00 0.00 C ATOM 890 OD1 ASN A 53 34.155 -2.845 5.002 1.00 0.00 O ATOM 891 ND2 ASN A 53 35.435 -1.305 5.872 1.00 0.00 N ATOM 0 H ASN A 53 33.074 0.872 2.387 1.00 0.00 H new ATOM 0 HA ASN A 53 35.598 -0.599 2.852 1.00 0.00 H new ATOM 0 HB2 ASN A 53 33.923 0.352 4.581 1.00 0.00 H new ATOM 0 HB3 ASN A 53 32.773 -0.853 4.037 1.00 0.00 H new ATOM 0 HD21 ASN A 53 35.881 -1.991 6.482 1.00 0.00 H new ATOM 0 HD22 ASN A 53 35.722 -0.327 5.909 1.00 0.00 H new ATOM 898 N SER A 54 33.134 -1.977 1.259 1.00 0.00 N ATOM 899 CA SER A 54 32.772 -3.211 0.508 1.00 0.00 C ATOM 900 C SER A 54 33.711 -3.382 -0.688 1.00 0.00 C ATOM 901 O SER A 54 34.074 -4.482 -1.054 1.00 0.00 O ATOM 902 CB SER A 54 31.337 -2.982 0.036 1.00 0.00 C ATOM 903 OG SER A 54 30.778 -4.220 -0.384 1.00 0.00 O ATOM 0 H SER A 54 32.506 -1.185 1.122 1.00 0.00 H new ATOM 0 HA SER A 54 32.858 -4.111 1.117 1.00 0.00 H new ATOM 0 HB2 SER A 54 30.740 -2.555 0.842 1.00 0.00 H new ATOM 0 HB3 SER A 54 31.322 -2.266 -0.785 1.00 0.00 H new ATOM 0 HG SER A 54 29.857 -4.077 -0.686 1.00 0.00 H new ATOM 909 N ALA A 55 34.112 -2.298 -1.295 1.00 0.00 N ATOM 910 CA ALA A 55 35.033 -2.396 -2.463 1.00 0.00 C ATOM 911 C ALA A 55 36.460 -2.668 -1.982 1.00 0.00 C ATOM 912 O ALA A 55 37.182 -3.454 -2.562 1.00 0.00 O ATOM 913 CB ALA A 55 34.948 -1.033 -3.151 1.00 0.00 C ATOM 0 H ALA A 55 33.842 -1.350 -1.033 1.00 0.00 H new ATOM 0 HA ALA A 55 34.763 -3.208 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 55 35.601 -1.025 -4.024 1.00 0.00 H new ATOM 0 HB2 ALA A 55 33.921 -0.847 -3.464 1.00 0.00 H new ATOM 0 HB3 ALA A 55 35.262 -0.254 -2.456 1.00 0.00 H new ATOM 919 N ALA A 56 36.871 -2.024 -0.923 1.00 0.00 N ATOM 920 CA ALA A 56 38.250 -2.248 -0.403 1.00 0.00 C ATOM 921 C ALA A 56 38.391 -3.682 0.113 1.00 0.00 C ATOM 922 O ALA A 56 39.413 -4.316 -0.058 1.00 0.00 O ATOM 923 CB ALA A 56 38.410 -1.247 0.741 1.00 0.00 C ATOM 0 H ALA A 56 36.312 -1.353 -0.396 1.00 0.00 H new ATOM 0 HA ALA A 56 39.010 -2.110 -1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 56 39.403 -1.349 1.178 1.00 0.00 H new ATOM 0 HB2 ALA A 56 38.284 -0.234 0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 56 37.656 -1.443 1.504 1.00 0.00 H new ATOM 929 N PHE A 57 37.372 -4.198 0.745 1.00 0.00 N ATOM 930 CA PHE A 57 37.449 -5.592 1.271 1.00 0.00 C ATOM 931 C PHE A 57 37.099 -6.593 0.167 1.00 0.00 C ATOM 932 O PHE A 57 37.442 -7.757 0.240 1.00 0.00 O ATOM 933 CB PHE A 57 36.414 -5.649 2.395 1.00 0.00 C ATOM 934 CG PHE A 57 37.087 -5.357 3.715 1.00 0.00 C ATOM 935 CD1 PHE A 57 37.401 -4.038 4.063 1.00 0.00 C ATOM 936 CD2 PHE A 57 37.395 -6.404 4.590 1.00 0.00 C ATOM 937 CE1 PHE A 57 38.025 -3.766 5.287 1.00 0.00 C ATOM 938 CE2 PHE A 57 38.019 -6.133 5.814 1.00 0.00 C ATOM 939 CZ PHE A 57 38.334 -4.814 6.162 1.00 0.00 C ATOM 0 H PHE A 57 36.490 -3.716 0.920 1.00 0.00 H new ATOM 0 HA PHE A 57 38.448 -5.846 1.625 1.00 0.00 H new ATOM 0 HB2 PHE A 57 35.621 -4.924 2.211 1.00 0.00 H new ATOM 0 HB3 PHE A 57 35.946 -6.633 2.423 1.00 0.00 H new ATOM 0 HD1 PHE A 57 37.162 -3.230 3.387 1.00 0.00 H new ATOM 0 HD2 PHE A 57 37.152 -7.421 4.322 1.00 0.00 H new ATOM 0 HE1 PHE A 57 38.268 -2.748 5.556 1.00 0.00 H new ATOM 0 HE2 PHE A 57 38.257 -6.941 6.489 1.00 0.00 H new ATOM 0 HZ PHE A 57 38.816 -4.605 7.106 1.00 0.00 H new ATOM 949 N TYR A 58 36.418 -6.152 -0.855 1.00 0.00 N ATOM 950 CA TYR A 58 36.046 -7.081 -1.961 1.00 0.00 C ATOM 951 C TYR A 58 37.085 -7.012 -3.085 1.00 0.00 C ATOM 952 O TYR A 58 37.052 -7.787 -4.020 1.00 0.00 O ATOM 953 CB TYR A 58 34.687 -6.584 -2.455 1.00 0.00 C ATOM 954 CG TYR A 58 34.134 -7.557 -3.469 1.00 0.00 C ATOM 955 CD1 TYR A 58 34.488 -7.439 -4.818 1.00 0.00 C ATOM 956 CD2 TYR A 58 33.267 -8.576 -3.059 1.00 0.00 C ATOM 957 CE1 TYR A 58 33.975 -8.340 -5.758 1.00 0.00 C ATOM 958 CE2 TYR A 58 32.753 -9.478 -3.999 1.00 0.00 C ATOM 959 CZ TYR A 58 33.107 -9.360 -5.349 1.00 0.00 C ATOM 960 OH TYR A 58 32.602 -10.249 -6.275 1.00 0.00 O ATOM 0 H TYR A 58 36.103 -5.189 -0.973 1.00 0.00 H new ATOM 0 HA TYR A 58 36.006 -8.119 -1.631 1.00 0.00 H new ATOM 0 HB2 TYR A 58 33.997 -6.485 -1.617 1.00 0.00 H new ATOM 0 HB3 TYR A 58 34.790 -5.595 -2.902 1.00 0.00 H new ATOM 0 HD1 TYR A 58 35.157 -6.652 -5.134 1.00 0.00 H new ATOM 0 HD2 TYR A 58 32.994 -8.667 -2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 58 34.249 -8.249 -6.799 1.00 0.00 H new ATOM 0 HE2 TYR A 58 32.084 -10.264 -3.683 1.00 0.00 H new ATOM 0 HH TYR A 58 32.017 -10.894 -5.825 1.00 0.00 H new