USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 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 Single : A 16 THR OG1 : rot 36:sc=0.000483 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 X(o=0,f=-0.066) USER MOD Single : A 25 LYS NZ :NH3+ -145:sc= -0.163 (180deg=-1.59!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 90:sc= 0.153 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.51) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-1.2) 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= -2.88! USER MOD Single : A 53 ASN : amide:sc= 0.82 K(o=0.82,f=-4!) 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 -23.885 -3.647 -6.367 1.00 0.00 N ATOM 212 CA THR A 16 -22.846 -3.034 -5.492 1.00 0.00 C ATOM 213 C THR A 16 -21.832 -4.097 -5.054 1.00 0.00 C ATOM 214 O THR A 16 -20.681 -3.800 -4.801 1.00 0.00 O ATOM 215 CB THR A 16 -23.613 -2.480 -4.287 1.00 0.00 C ATOM 216 OG1 THR A 16 -24.246 -1.262 -4.653 1.00 0.00 O ATOM 217 CG2 THR A 16 -22.643 -2.224 -3.132 1.00 0.00 C ATOM 0 HA THR A 16 -22.282 -2.253 -6.002 1.00 0.00 H new ATOM 0 HB THR A 16 -24.365 -3.203 -3.972 1.00 0.00 H new ATOM 0 HG1 THR A 16 -24.556 -1.320 -5.581 1.00 0.00 H new ATOM 0 HG21 THR A 16 -23.192 -1.830 -2.277 1.00 0.00 H new ATOM 0 HG22 THR A 16 -22.156 -3.158 -2.852 1.00 0.00 H new ATOM 0 HG23 THR A 16 -21.889 -1.501 -3.444 1.00 0.00 H new ATOM 225 N GLU A 17 -22.246 -5.333 -4.965 1.00 0.00 N ATOM 226 CA GLU A 17 -21.303 -6.402 -4.548 1.00 0.00 C ATOM 227 C GLU A 17 -20.225 -6.584 -5.619 1.00 0.00 C ATOM 228 O GLU A 17 -19.055 -6.717 -5.321 1.00 0.00 O ATOM 229 CB GLU A 17 -22.159 -7.674 -4.420 1.00 0.00 C ATOM 230 CG GLU A 17 -21.896 -8.394 -3.083 1.00 0.00 C ATOM 231 CD GLU A 17 -20.434 -8.222 -2.658 1.00 0.00 C ATOM 232 OE1 GLU A 17 -19.577 -8.799 -3.307 1.00 0.00 O ATOM 233 OE2 GLU A 17 -20.198 -7.516 -1.691 1.00 0.00 O ATOM 0 H GLU A 17 -23.197 -5.645 -5.164 1.00 0.00 H new ATOM 0 HA GLU A 17 -20.795 -6.166 -3.613 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -23.215 -7.413 -4.493 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -21.939 -8.348 -5.248 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -22.554 -7.993 -2.312 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -22.130 -9.454 -3.182 1.00 0.00 H new ATOM 240 N ARG A 18 -20.612 -6.583 -6.866 1.00 0.00 N ATOM 241 CA ARG A 18 -19.609 -6.747 -7.955 1.00 0.00 C ATOM 242 C ARG A 18 -18.735 -5.495 -8.045 1.00 0.00 C ATOM 243 O ARG A 18 -17.532 -5.573 -8.195 1.00 0.00 O ATOM 244 CB ARG A 18 -20.432 -6.924 -9.232 1.00 0.00 C ATOM 245 CG ARG A 18 -19.534 -6.713 -10.452 1.00 0.00 C ATOM 246 CD ARG A 18 -18.491 -7.831 -10.518 1.00 0.00 C ATOM 247 NE ARG A 18 -17.683 -7.531 -11.732 1.00 0.00 N ATOM 248 CZ ARG A 18 -18.164 -7.789 -12.917 1.00 0.00 C ATOM 249 NH1 ARG A 18 -18.668 -8.965 -13.175 1.00 0.00 N ATOM 250 NH2 ARG A 18 -18.143 -6.871 -13.845 1.00 0.00 N ATOM 0 H ARG A 18 -21.578 -6.476 -7.177 1.00 0.00 H new ATOM 0 HA ARG A 18 -18.943 -7.593 -7.786 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -20.871 -7.921 -9.259 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -21.257 -6.212 -9.247 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -20.134 -6.707 -11.362 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -19.040 -5.743 -10.390 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -17.869 -7.844 -9.623 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -18.965 -8.810 -10.591 1.00 0.00 H new ATOM 0 HE ARG A 18 -16.753 -7.123 -11.637 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -18.686 -9.682 -12.450 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -19.044 -9.167 -14.101 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -17.750 -5.951 -13.644 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -18.519 -7.073 -14.771 1.00 0.00 H new ATOM 264 N MET A 19 -19.333 -4.338 -7.947 1.00 0.00 N ATOM 265 CA MET A 19 -18.536 -3.081 -8.019 1.00 0.00 C ATOM 266 C MET A 19 -17.541 -3.039 -6.862 1.00 0.00 C ATOM 267 O MET A 19 -16.363 -2.807 -7.048 1.00 0.00 O ATOM 268 CB MET A 19 -19.565 -1.955 -7.878 1.00 0.00 C ATOM 269 CG MET A 19 -19.046 -0.672 -8.540 1.00 0.00 C ATOM 270 SD MET A 19 -20.428 0.468 -8.800 1.00 0.00 S ATOM 271 CE MET A 19 -19.451 1.885 -9.360 1.00 0.00 C ATOM 0 H MET A 19 -20.337 -4.210 -7.820 1.00 0.00 H new ATOM 0 HA MET A 19 -17.965 -2.998 -8.944 1.00 0.00 H new ATOM 0 HB2 MET A 19 -20.507 -2.254 -8.338 1.00 0.00 H new ATOM 0 HB3 MET A 19 -19.770 -1.771 -6.823 1.00 0.00 H new ATOM 0 HG2 MET A 19 -18.288 -0.205 -7.911 1.00 0.00 H new ATOM 0 HG3 MET A 19 -18.570 -0.907 -9.492 1.00 0.00 H new ATOM 0 HE1 MET A 19 -20.115 2.720 -9.581 1.00 0.00 H new ATOM 0 HE2 MET A 19 -18.750 2.176 -8.577 1.00 0.00 H new ATOM 0 HE3 MET A 19 -18.898 1.613 -10.259 1.00 0.00 H new ATOM 281 N MET A 20 -18.007 -3.272 -5.668 1.00 0.00 N ATOM 282 CA MET A 20 -17.087 -3.257 -4.497 1.00 0.00 C ATOM 283 C MET A 20 -15.968 -4.272 -4.722 1.00 0.00 C ATOM 284 O MET A 20 -14.820 -4.030 -4.405 1.00 0.00 O ATOM 285 CB MET A 20 -17.951 -3.662 -3.302 1.00 0.00 C ATOM 286 CG MET A 20 -17.628 -2.760 -2.109 1.00 0.00 C ATOM 287 SD MET A 20 -18.137 -3.579 -0.578 1.00 0.00 S ATOM 288 CE MET A 20 -16.523 -4.272 -0.143 1.00 0.00 C ATOM 0 H MET A 20 -18.984 -3.472 -5.452 1.00 0.00 H new ATOM 0 HA MET A 20 -16.621 -2.284 -4.339 1.00 0.00 H new ATOM 0 HB2 MET A 20 -19.007 -3.579 -3.559 1.00 0.00 H new ATOM 0 HB3 MET A 20 -17.767 -4.705 -3.043 1.00 0.00 H new ATOM 0 HG2 MET A 20 -16.560 -2.545 -2.081 1.00 0.00 H new ATOM 0 HG3 MET A 20 -18.143 -1.805 -2.212 1.00 0.00 H new ATOM 0 HE1 MET A 20 -16.606 -4.830 0.790 1.00 0.00 H new ATOM 0 HE2 MET A 20 -16.188 -4.939 -0.937 1.00 0.00 H new ATOM 0 HE3 MET A 20 -15.802 -3.464 -0.019 1.00 0.00 H new ATOM 298 N ARG A 21 -16.297 -5.407 -5.273 1.00 0.00 N ATOM 299 CA ARG A 21 -15.263 -6.442 -5.529 1.00 0.00 C ATOM 300 C ARG A 21 -14.144 -5.863 -6.400 1.00 0.00 C ATOM 301 O ARG A 21 -12.974 -6.034 -6.119 1.00 0.00 O ATOM 302 CB ARG A 21 -15.995 -7.563 -6.268 1.00 0.00 C ATOM 303 CG ARG A 21 -14.975 -8.534 -6.864 1.00 0.00 C ATOM 304 CD ARG A 21 -14.014 -9.003 -5.769 1.00 0.00 C ATOM 305 NE ARG A 21 -14.801 -9.973 -4.957 1.00 0.00 N ATOM 306 CZ ARG A 21 -14.287 -10.485 -3.873 1.00 0.00 C ATOM 307 NH1 ARG A 21 -13.381 -11.421 -3.959 1.00 0.00 N ATOM 308 NH2 ARG A 21 -14.677 -10.061 -2.702 1.00 0.00 N ATOM 0 H ARG A 21 -17.243 -5.661 -5.558 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.799 -6.799 -4.610 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -16.658 -8.091 -5.583 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -16.619 -7.145 -7.058 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.486 -9.390 -7.304 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.420 -8.047 -7.666 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -13.128 -9.473 -6.196 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.670 -8.167 -5.161 1.00 0.00 H new ATOM 0 HE ARG A 21 -15.742 -10.237 -5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.075 -11.752 -4.874 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.979 -11.821 -3.111 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.384 -9.329 -2.634 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.275 -10.462 -1.855 1.00 0.00 H new ATOM 322 N ILE A 22 -14.495 -5.176 -7.455 1.00 0.00 N ATOM 323 CA ILE A 22 -13.448 -4.586 -8.339 1.00 0.00 C ATOM 324 C ILE A 22 -12.726 -3.453 -7.603 1.00 0.00 C ATOM 325 O ILE A 22 -11.513 -3.414 -7.539 1.00 0.00 O ATOM 326 CB ILE A 22 -14.214 -4.047 -9.556 1.00 0.00 C ATOM 327 CG1 ILE A 22 -14.543 -5.191 -10.530 1.00 0.00 C ATOM 328 CG2 ILE A 22 -13.358 -3.005 -10.282 1.00 0.00 C ATOM 329 CD1 ILE A 22 -14.919 -6.457 -9.753 1.00 0.00 C ATOM 0 H ILE A 22 -15.458 -4.999 -7.742 1.00 0.00 H new ATOM 0 HA ILE A 22 -12.688 -5.310 -8.631 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.142 -3.591 -9.210 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -15.366 -4.898 -11.182 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -13.684 -5.391 -11.171 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -13.903 -2.624 -11.145 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -13.132 -2.183 -9.603 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -12.428 -3.466 -10.615 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -15.150 -7.259 -10.454 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -14.084 -6.757 -9.120 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -15.792 -6.257 -9.131 1.00 0.00 H new ATOM 341 N ASN A 23 -13.462 -2.532 -7.044 1.00 0.00 N ATOM 342 CA ASN A 23 -12.817 -1.405 -6.311 1.00 0.00 C ATOM 343 C ASN A 23 -11.903 -1.950 -5.210 1.00 0.00 C ATOM 344 O ASN A 23 -10.942 -1.317 -4.817 1.00 0.00 O ATOM 345 CB ASN A 23 -13.975 -0.612 -5.704 1.00 0.00 C ATOM 346 CG ASN A 23 -14.364 0.526 -6.649 1.00 0.00 C ATOM 347 OD1 ASN A 23 -13.578 1.418 -6.900 1.00 0.00 O ATOM 348 ND2 ASN A 23 -15.553 0.534 -7.187 1.00 0.00 N ATOM 0 H ASN A 23 -14.482 -2.511 -7.063 1.00 0.00 H new ATOM 0 HA ASN A 23 -12.199 -0.787 -6.962 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -14.830 -1.267 -5.535 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -13.685 -0.210 -4.733 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -15.822 1.289 -7.818 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -16.213 -0.215 -6.977 1.00 0.00 H new ATOM 355 N TRP A 24 -12.193 -3.121 -4.711 1.00 0.00 N ATOM 356 CA TRP A 24 -11.341 -3.707 -3.638 1.00 0.00 C ATOM 357 C TRP A 24 -10.036 -4.238 -4.236 1.00 0.00 C ATOM 358 O TRP A 24 -8.963 -4.003 -3.719 1.00 0.00 O ATOM 359 CB TRP A 24 -12.169 -4.852 -3.055 1.00 0.00 C ATOM 360 CG TRP A 24 -12.442 -4.585 -1.610 1.00 0.00 C ATOM 361 CD1 TRP A 24 -12.872 -3.406 -1.106 1.00 0.00 C ATOM 362 CD2 TRP A 24 -12.314 -5.493 -0.477 1.00 0.00 C ATOM 363 NE1 TRP A 24 -13.015 -3.531 0.265 1.00 0.00 N ATOM 364 CE2 TRP A 24 -12.683 -4.799 0.700 1.00 0.00 C ATOM 365 CE3 TRP A 24 -11.917 -6.837 -0.358 1.00 0.00 C ATOM 366 CZ2 TRP A 24 -12.660 -5.417 1.951 1.00 0.00 C ATOM 367 CZ3 TRP A 24 -11.892 -7.462 0.900 1.00 0.00 C ATOM 368 CH2 TRP A 24 -12.263 -6.753 2.052 1.00 0.00 C ATOM 0 H TRP A 24 -12.983 -3.697 -5.000 1.00 0.00 H new ATOM 0 HA TRP A 24 -11.069 -2.975 -2.878 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -13.107 -4.951 -3.601 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.634 -5.795 -3.167 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.071 -2.513 -1.680 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.327 -2.779 0.879 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -11.630 -7.392 -1.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.947 -4.867 2.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -11.585 -8.494 0.981 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -12.242 -7.239 3.016 1.00 0.00 H new ATOM 379 N LYS A 25 -10.121 -4.953 -5.325 1.00 0.00 N ATOM 380 CA LYS A 25 -8.885 -5.497 -5.957 1.00 0.00 C ATOM 381 C LYS A 25 -7.924 -4.357 -6.303 1.00 0.00 C ATOM 382 O LYS A 25 -6.726 -4.468 -6.133 1.00 0.00 O ATOM 383 CB LYS A 25 -9.366 -6.199 -7.227 1.00 0.00 C ATOM 384 CG LYS A 25 -8.170 -6.477 -8.141 1.00 0.00 C ATOM 385 CD LYS A 25 -8.536 -7.575 -9.141 1.00 0.00 C ATOM 386 CE LYS A 25 -8.477 -8.938 -8.448 1.00 0.00 C ATOM 387 NZ LYS A 25 -7.041 -9.132 -8.104 1.00 0.00 N ATOM 0 H LYS A 25 -10.992 -5.184 -5.804 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.346 -6.176 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.867 -7.133 -6.972 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.096 -5.577 -7.745 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.885 -5.568 -8.671 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.309 -6.783 -7.547 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.536 -7.401 -9.539 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.849 -7.555 -9.987 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.103 -8.955 -7.556 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.837 -9.731 -9.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.795 -10.139 -8.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.450 -8.572 -8.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.873 -8.821 -7.126 1.00 0.00 H new ATOM 401 N LYS A 26 -8.440 -3.260 -6.787 1.00 0.00 N ATOM 402 CA LYS A 26 -7.555 -2.114 -7.144 1.00 0.00 C ATOM 403 C LYS A 26 -7.023 -1.441 -5.875 1.00 0.00 C ATOM 404 O LYS A 26 -5.837 -1.441 -5.612 1.00 0.00 O ATOM 405 CB LYS A 26 -8.450 -1.152 -7.926 1.00 0.00 C ATOM 406 CG LYS A 26 -8.862 -1.799 -9.249 1.00 0.00 C ATOM 407 CD LYS A 26 -8.003 -1.237 -10.383 1.00 0.00 C ATOM 408 CE LYS A 26 -8.883 -0.966 -11.605 1.00 0.00 C ATOM 409 NZ LYS A 26 -8.075 -0.056 -12.465 1.00 0.00 N ATOM 0 H LYS A 26 -9.435 -3.108 -6.951 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.687 -2.427 -7.725 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.335 -0.904 -7.340 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.920 -0.218 -8.115 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.742 -2.881 -9.190 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.916 -1.606 -9.447 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.515 -0.317 -10.062 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.214 -1.943 -10.640 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.128 -1.890 -12.128 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.827 -0.503 -11.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.612 0.176 -13.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.863 0.818 -11.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.186 -0.526 -12.729 1.00 0.00 H new ATOM 423 N TRP A 27 -7.891 -0.863 -5.089 1.00 0.00 N ATOM 424 CA TRP A 27 -7.435 -0.189 -3.842 1.00 0.00 C ATOM 425 C TRP A 27 -6.378 -1.039 -3.132 1.00 0.00 C ATOM 426 O TRP A 27 -5.332 -0.552 -2.748 1.00 0.00 O ATOM 427 CB TRP A 27 -8.691 -0.062 -2.979 1.00 0.00 C ATOM 428 CG TRP A 27 -8.866 1.361 -2.558 1.00 0.00 C ATOM 429 CD1 TRP A 27 -10.054 1.957 -2.307 1.00 0.00 C ATOM 430 CD2 TRP A 27 -7.844 2.376 -2.335 1.00 0.00 C ATOM 431 NE1 TRP A 27 -9.827 3.272 -1.945 1.00 0.00 N ATOM 432 CE2 TRP A 27 -8.481 3.579 -1.947 1.00 0.00 C ATOM 433 CE3 TRP A 27 -6.441 2.370 -2.431 1.00 0.00 C ATOM 434 CZ2 TRP A 27 -7.752 4.734 -1.664 1.00 0.00 C ATOM 435 CZ3 TRP A 27 -5.704 3.532 -2.147 1.00 0.00 C ATOM 436 CH2 TRP A 27 -6.358 4.711 -1.764 1.00 0.00 C ATOM 0 H TRP A 27 -8.896 -0.829 -5.258 1.00 0.00 H new ATOM 0 HA TRP A 27 -6.977 0.780 -4.042 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -9.565 -0.397 -3.538 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -8.609 -0.704 -2.102 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -11.022 1.483 -2.378 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -10.564 3.935 -1.706 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.927 1.467 -2.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -8.261 5.640 -1.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -4.627 3.517 -2.224 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -5.786 5.601 -1.546 1.00 0.00 H new ATOM 447 N TRP A 28 -6.640 -2.305 -2.954 1.00 0.00 N ATOM 448 CA TRP A 28 -5.646 -3.181 -2.267 1.00 0.00 C ATOM 449 C TRP A 28 -4.356 -3.259 -3.086 1.00 0.00 C ATOM 450 O TRP A 28 -3.267 -3.229 -2.549 1.00 0.00 O ATOM 451 CB TRP A 28 -6.311 -4.555 -2.182 1.00 0.00 C ATOM 452 CG TRP A 28 -6.205 -5.074 -0.784 1.00 0.00 C ATOM 453 CD1 TRP A 28 -7.215 -5.095 0.116 1.00 0.00 C ATOM 454 CD2 TRP A 28 -5.045 -5.644 -0.111 1.00 0.00 C ATOM 455 NE1 TRP A 28 -6.749 -5.642 1.298 1.00 0.00 N ATOM 456 CE2 TRP A 28 -5.417 -5.996 1.208 1.00 0.00 C ATOM 457 CE3 TRP A 28 -3.719 -5.887 -0.512 1.00 0.00 C ATOM 458 CZ2 TRP A 28 -4.507 -6.569 2.097 1.00 0.00 C ATOM 459 CZ3 TRP A 28 -2.800 -6.464 0.380 1.00 0.00 C ATOM 460 CH2 TRP A 28 -3.193 -6.804 1.682 1.00 0.00 C ATOM 0 H TRP A 28 -7.497 -2.771 -3.253 1.00 0.00 H new ATOM 0 HA TRP A 28 -5.376 -2.801 -1.282 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -7.358 -4.483 -2.476 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.832 -5.246 -2.875 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -8.221 -4.742 -0.060 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -7.319 -5.768 2.134 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.405 -5.628 -1.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.816 -6.829 3.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.785 -6.647 0.061 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.482 -7.247 2.363 1.00 0.00 H new ATOM 471 N GLN A 29 -4.466 -3.355 -4.384 1.00 0.00 N ATOM 472 CA GLN A 29 -3.240 -3.431 -5.229 1.00 0.00 C ATOM 473 C GLN A 29 -2.313 -2.257 -4.905 1.00 0.00 C ATOM 474 O GLN A 29 -1.182 -2.439 -4.499 1.00 0.00 O ATOM 475 CB GLN A 29 -3.742 -3.339 -6.671 1.00 0.00 C ATOM 476 CG GLN A 29 -3.873 -4.746 -7.257 1.00 0.00 C ATOM 477 CD GLN A 29 -2.956 -4.880 -8.474 1.00 0.00 C ATOM 478 OE1 GLN A 29 -3.350 -4.574 -9.582 1.00 0.00 O ATOM 479 NE2 GLN A 29 -1.740 -5.326 -8.314 1.00 0.00 N ATOM 0 H GLN A 29 -5.349 -3.384 -4.894 1.00 0.00 H new ATOM 0 HA GLN A 29 -2.672 -4.346 -5.058 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.706 -2.830 -6.700 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.051 -2.747 -7.271 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.609 -5.490 -6.506 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.907 -4.937 -7.545 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.409 -5.583 -7.384 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -1.120 -5.418 -9.119 1.00 0.00 H new ATOM 488 N VAL A 30 -2.787 -1.053 -5.076 1.00 0.00 N ATOM 489 CA VAL A 30 -1.935 0.131 -4.770 1.00 0.00 C ATOM 490 C VAL A 30 -1.520 0.104 -3.297 1.00 0.00 C ATOM 491 O VAL A 30 -0.482 0.613 -2.924 1.00 0.00 O ATOM 492 CB VAL A 30 -2.822 1.343 -5.057 1.00 0.00 C ATOM 493 CG1 VAL A 30 -1.977 2.617 -5.006 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.444 1.201 -6.448 1.00 0.00 C ATOM 0 H VAL A 30 -3.725 -0.838 -5.414 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.020 0.151 -5.362 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.612 1.400 -4.308 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.609 3.481 -5.211 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.532 2.719 -4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.187 2.560 -5.755 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.077 2.065 -6.654 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.653 1.144 -7.196 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.046 0.293 -6.486 1.00 0.00 H new ATOM 504 N PHE A 31 -2.325 -0.490 -2.460 1.00 0.00 N ATOM 505 CA PHE A 31 -1.982 -0.558 -1.011 1.00 0.00 C ATOM 506 C PHE A 31 -0.773 -1.475 -0.802 1.00 0.00 C ATOM 507 O PHE A 31 0.195 -1.106 -0.168 1.00 0.00 O ATOM 508 CB PHE A 31 -3.227 -1.151 -0.338 1.00 0.00 C ATOM 509 CG PHE A 31 -2.978 -1.296 1.144 1.00 0.00 C ATOM 510 CD1 PHE A 31 -2.258 -0.313 1.834 1.00 0.00 C ATOM 511 CD2 PHE A 31 -3.466 -2.416 1.828 1.00 0.00 C ATOM 512 CE1 PHE A 31 -2.025 -0.451 3.208 1.00 0.00 C ATOM 513 CE2 PHE A 31 -3.235 -2.553 3.201 1.00 0.00 C ATOM 514 CZ PHE A 31 -2.514 -1.571 3.891 1.00 0.00 C ATOM 0 H PHE A 31 -3.207 -0.932 -2.717 1.00 0.00 H new ATOM 0 HA PHE A 31 -1.720 0.417 -0.599 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.089 -0.507 -0.511 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.462 -2.122 -0.775 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.882 0.551 1.307 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.021 -3.174 1.296 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.468 0.306 3.740 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.613 -3.416 3.729 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.335 -1.678 4.951 1.00 0.00 H new ATOM 524 N TYR A 32 -0.821 -2.666 -1.332 1.00 0.00 N ATOM 525 CA TYR A 32 0.326 -3.604 -1.164 1.00 0.00 C ATOM 526 C TYR A 32 1.610 -2.966 -1.700 1.00 0.00 C ATOM 527 O TYR A 32 2.659 -3.055 -1.094 1.00 0.00 O ATOM 528 CB TYR A 32 -0.046 -4.836 -1.989 1.00 0.00 C ATOM 529 CG TYR A 32 0.843 -5.991 -1.597 1.00 0.00 C ATOM 530 CD1 TYR A 32 1.004 -6.325 -0.247 1.00 0.00 C ATOM 531 CD2 TYR A 32 1.508 -6.729 -2.585 1.00 0.00 C ATOM 532 CE1 TYR A 32 1.829 -7.397 0.115 1.00 0.00 C ATOM 533 CE2 TYR A 32 2.333 -7.800 -2.222 1.00 0.00 C ATOM 534 CZ TYR A 32 2.493 -8.134 -0.872 1.00 0.00 C ATOM 535 OH TYR A 32 3.307 -9.190 -0.514 1.00 0.00 O ATOM 0 H TYR A 32 -1.604 -3.031 -1.874 1.00 0.00 H new ATOM 0 HA TYR A 32 0.507 -3.854 -0.119 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.092 -5.096 -1.824 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.065 -4.622 -3.052 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.492 -5.756 0.515 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.384 -6.472 -3.627 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.953 -7.655 1.156 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.846 -8.369 -2.983 1.00 0.00 H new ATOM 0 HH TYR A 32 3.691 -9.595 -1.320 1.00 0.00 H new ATOM 545 N THR A 33 1.535 -2.323 -2.833 1.00 0.00 N ATOM 546 CA THR A 33 2.753 -1.680 -3.405 1.00 0.00 C ATOM 547 C THR A 33 3.161 -0.472 -2.558 1.00 0.00 C ATOM 548 O THR A 33 4.322 -0.277 -2.257 1.00 0.00 O ATOM 549 CB THR A 33 2.344 -1.237 -4.811 1.00 0.00 C ATOM 550 OG1 THR A 33 1.795 -2.343 -5.514 1.00 0.00 O ATOM 551 CG2 THR A 33 3.570 -0.712 -5.559 1.00 0.00 C ATOM 0 H THR A 33 0.685 -2.215 -3.387 1.00 0.00 H new ATOM 0 HA THR A 33 3.607 -2.357 -3.424 1.00 0.00 H new ATOM 0 HB THR A 33 1.598 -0.445 -4.740 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.828 -2.381 -5.360 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.278 -0.397 -6.561 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.990 0.137 -5.019 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.318 -1.502 -5.631 1.00 0.00 H new ATOM 559 N VAL A 34 2.215 0.339 -2.170 1.00 0.00 N ATOM 560 CA VAL A 34 2.551 1.532 -1.342 1.00 0.00 C ATOM 561 C VAL A 34 3.165 1.093 -0.010 1.00 0.00 C ATOM 562 O VAL A 34 4.220 1.553 0.380 1.00 0.00 O ATOM 563 CB VAL A 34 1.217 2.240 -1.111 1.00 0.00 C ATOM 564 CG1 VAL A 34 1.398 3.342 -0.068 1.00 0.00 C ATOM 565 CG2 VAL A 34 0.735 2.857 -2.426 1.00 0.00 C ATOM 0 H VAL A 34 1.225 0.227 -2.390 1.00 0.00 H new ATOM 0 HA VAL A 34 3.278 2.182 -1.828 1.00 0.00 H new ATOM 0 HB VAL A 34 0.480 1.520 -0.754 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.446 3.847 0.097 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.743 2.904 0.868 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.134 4.063 -0.424 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.217 3.363 -2.263 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.472 3.577 -2.782 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.606 2.072 -3.171 1.00 0.00 H new ATOM 575 N VAL A 35 2.514 0.205 0.691 1.00 0.00 N ATOM 576 CA VAL A 35 3.065 -0.262 1.995 1.00 0.00 C ATOM 577 C VAL A 35 4.470 -0.835 1.794 1.00 0.00 C ATOM 578 O VAL A 35 5.358 -0.619 2.594 1.00 0.00 O ATOM 579 CB VAL A 35 2.101 -1.349 2.470 1.00 0.00 C ATOM 580 CG1 VAL A 35 2.442 -1.741 3.908 1.00 0.00 C ATOM 581 CG2 VAL A 35 0.668 -0.817 2.417 1.00 0.00 C ATOM 0 H VAL A 35 1.626 -0.217 0.418 1.00 0.00 H new ATOM 0 HA VAL A 35 3.151 0.545 2.722 1.00 0.00 H new ATOM 0 HB VAL A 35 2.191 -2.222 1.823 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.754 -2.516 4.247 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.464 -2.119 3.950 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.351 -0.868 4.554 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.020 -1.591 2.756 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.580 0.055 3.064 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.422 -0.535 1.393 1.00 0.00 H new ATOM 591 N ASP A 36 4.679 -1.561 0.729 1.00 0.00 N ATOM 592 CA ASP A 36 6.030 -2.140 0.481 1.00 0.00 C ATOM 593 C ASP A 36 7.066 -1.018 0.391 1.00 0.00 C ATOM 594 O ASP A 36 8.109 -1.070 1.015 1.00 0.00 O ATOM 595 CB ASP A 36 5.911 -2.872 -0.857 1.00 0.00 C ATOM 596 CG ASP A 36 5.378 -4.285 -0.620 1.00 0.00 C ATOM 597 OD1 ASP A 36 5.117 -4.615 0.525 1.00 0.00 O ATOM 598 OD2 ASP A 36 5.239 -5.015 -1.588 1.00 0.00 O ATOM 0 H ASP A 36 3.976 -1.777 0.023 1.00 0.00 H new ATOM 0 HA ASP A 36 6.349 -2.810 1.279 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.243 -2.327 -1.524 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.884 -2.916 -1.347 1.00 0.00 H new ATOM 603 N TYR A 37 6.785 0.001 -0.374 1.00 0.00 N ATOM 604 CA TYR A 37 7.753 1.128 -0.494 1.00 0.00 C ATOM 605 C TYR A 37 8.076 1.681 0.895 1.00 0.00 C ATOM 606 O TYR A 37 9.220 1.927 1.226 1.00 0.00 O ATOM 607 CB TYR A 37 7.035 2.180 -1.341 1.00 0.00 C ATOM 608 CG TYR A 37 7.755 3.502 -1.220 1.00 0.00 C ATOM 609 CD1 TYR A 37 9.114 3.591 -1.544 1.00 0.00 C ATOM 610 CD2 TYR A 37 7.063 4.639 -0.785 1.00 0.00 C ATOM 611 CE1 TYR A 37 9.782 4.817 -1.432 1.00 0.00 C ATOM 612 CE2 TYR A 37 7.731 5.864 -0.674 1.00 0.00 C ATOM 613 CZ TYR A 37 9.090 5.953 -0.997 1.00 0.00 C ATOM 614 OH TYR A 37 9.748 7.162 -0.887 1.00 0.00 O ATOM 0 H TYR A 37 5.929 0.102 -0.920 1.00 0.00 H new ATOM 0 HA TYR A 37 8.697 0.823 -0.946 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.005 1.864 -2.384 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.002 2.285 -1.010 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.647 2.714 -1.880 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.014 4.571 -0.535 1.00 0.00 H new ATOM 0 HE1 TYR A 37 10.831 4.886 -1.681 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.197 6.741 -0.339 1.00 0.00 H new ATOM 0 HH TYR A 37 9.122 7.848 -0.573 1.00 0.00 H new ATOM 624 N VAL A 38 7.077 1.874 1.713 1.00 0.00 N ATOM 625 CA VAL A 38 7.330 2.405 3.082 1.00 0.00 C ATOM 626 C VAL A 38 8.332 1.509 3.812 1.00 0.00 C ATOM 627 O VAL A 38 9.267 1.982 4.429 1.00 0.00 O ATOM 628 CB VAL A 38 5.970 2.371 3.779 1.00 0.00 C ATOM 629 CG1 VAL A 38 6.149 2.687 5.265 1.00 0.00 C ATOM 630 CG2 VAL A 38 5.046 3.413 3.145 1.00 0.00 C ATOM 0 H VAL A 38 6.099 1.687 1.493 1.00 0.00 H new ATOM 0 HA VAL A 38 7.752 3.410 3.067 1.00 0.00 H new ATOM 0 HB VAL A 38 5.531 1.379 3.669 1.00 0.00 H new ATOM 0 HG11 VAL A 38 5.179 2.663 5.762 1.00 0.00 H new ATOM 0 HG12 VAL A 38 6.807 1.946 5.718 1.00 0.00 H new ATOM 0 HG13 VAL A 38 6.589 3.678 5.376 1.00 0.00 H new ATOM 0 HG21 VAL A 38 4.076 3.389 3.642 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.486 4.404 3.255 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.917 3.189 2.086 1.00 0.00 H new ATOM 640 N ASN A 39 8.150 0.218 3.743 1.00 0.00 N ATOM 641 CA ASN A 39 9.100 -0.703 4.429 1.00 0.00 C ATOM 642 C ASN A 39 10.520 -0.449 3.925 1.00 0.00 C ATOM 643 O ASN A 39 11.469 -0.422 4.686 1.00 0.00 O ATOM 644 CB ASN A 39 8.636 -2.109 4.048 1.00 0.00 C ATOM 645 CG ASN A 39 8.880 -3.063 5.220 1.00 0.00 C ATOM 646 OD1 ASN A 39 7.947 -3.552 5.825 1.00 0.00 O ATOM 647 ND2 ASN A 39 10.105 -3.349 5.567 1.00 0.00 N ATOM 0 H ASN A 39 7.387 -0.237 3.243 1.00 0.00 H new ATOM 0 HA ASN A 39 9.112 -0.562 5.510 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.577 -2.096 3.790 1.00 0.00 H new ATOM 0 HB3 ASN A 39 9.175 -2.455 3.166 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.279 -3.983 6.346 1.00 0.00 H new ATOM 0 HD22 ASN A 39 10.888 -2.938 5.059 1.00 0.00 H new ATOM 654 N GLN A 40 10.669 -0.255 2.645 1.00 0.00 N ATOM 655 CA GLN A 40 12.023 0.006 2.082 1.00 0.00 C ATOM 656 C GLN A 40 12.611 1.273 2.707 1.00 0.00 C ATOM 657 O GLN A 40 13.790 1.346 2.993 1.00 0.00 O ATOM 658 CB GLN A 40 11.798 0.202 0.582 1.00 0.00 C ATOM 659 CG GLN A 40 11.490 -1.149 -0.068 1.00 0.00 C ATOM 660 CD GLN A 40 12.742 -2.027 -0.041 1.00 0.00 C ATOM 661 OE1 GLN A 40 13.814 -1.588 -0.409 1.00 0.00 O ATOM 662 NE2 GLN A 40 12.652 -3.258 0.383 1.00 0.00 N ATOM 0 H GLN A 40 9.911 -0.266 1.963 1.00 0.00 H new ATOM 0 HA GLN A 40 12.722 -0.806 2.284 1.00 0.00 H new ATOM 0 HB2 GLN A 40 10.973 0.895 0.415 1.00 0.00 H new ATOM 0 HB3 GLN A 40 12.683 0.644 0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 40 10.676 -1.642 0.463 1.00 0.00 H new ATOM 0 HG3 GLN A 40 11.158 -1.003 -1.096 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.752 -3.627 0.692 1.00 0.00 H new ATOM 0 HE22 GLN A 40 13.481 -3.852 0.406 1.00 0.00 H new ATOM 671 N ILE A 41 11.797 2.269 2.928 1.00 0.00 N ATOM 672 CA ILE A 41 12.311 3.527 3.542 1.00 0.00 C ATOM 673 C ILE A 41 12.849 3.235 4.943 1.00 0.00 C ATOM 674 O ILE A 41 13.989 3.517 5.253 1.00 0.00 O ATOM 675 CB ILE A 41 11.102 4.462 3.617 1.00 0.00 C ATOM 676 CG1 ILE A 41 10.511 4.653 2.217 1.00 0.00 C ATOM 677 CG2 ILE A 41 11.540 5.818 4.172 1.00 0.00 C ATOM 678 CD1 ILE A 41 11.634 4.944 1.219 1.00 0.00 C ATOM 0 H ILE A 41 10.800 2.267 2.711 1.00 0.00 H new ATOM 0 HA ILE A 41 13.125 3.967 2.966 1.00 0.00 H new ATOM 0 HB ILE A 41 10.348 4.025 4.272 1.00 0.00 H new ATOM 0 HG12 ILE A 41 9.967 3.758 1.916 1.00 0.00 H new ATOM 0 HG13 ILE A 41 9.795 5.475 2.223 1.00 0.00 H new ATOM 0 HG21 ILE A 41 10.679 6.484 4.226 1.00 0.00 H new ATOM 0 HG22 ILE A 41 11.959 5.685 5.170 1.00 0.00 H new ATOM 0 HG23 ILE A 41 12.295 6.253 3.517 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.210 5.079 0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 41 12.159 5.852 1.516 1.00 0.00 H new ATOM 0 HD13 ILE A 41 12.334 4.108 1.205 1.00 0.00 H new ATOM 690 N ILE A 42 12.039 2.661 5.789 1.00 0.00 N ATOM 691 CA ILE A 42 12.510 2.340 7.166 1.00 0.00 C ATOM 692 C ILE A 42 13.854 1.619 7.090 1.00 0.00 C ATOM 693 O ILE A 42 14.872 2.127 7.518 1.00 0.00 O ATOM 694 CB ILE A 42 11.438 1.415 7.747 1.00 0.00 C ATOM 695 CG1 ILE A 42 10.222 2.243 8.167 1.00 0.00 C ATOM 696 CG2 ILE A 42 11.999 0.683 8.968 1.00 0.00 C ATOM 697 CD1 ILE A 42 9.279 1.379 9.007 1.00 0.00 C ATOM 0 H ILE A 42 11.074 2.401 5.587 1.00 0.00 H new ATOM 0 HA ILE A 42 12.651 3.230 7.780 1.00 0.00 H new ATOM 0 HB ILE A 42 11.141 0.688 6.992 1.00 0.00 H new ATOM 0 HG12 ILE A 42 10.542 3.113 8.740 1.00 0.00 H new ATOM 0 HG13 ILE A 42 9.701 2.616 7.285 1.00 0.00 H new ATOM 0 HG21 ILE A 42 11.234 0.025 9.381 1.00 0.00 H new ATOM 0 HG22 ILE A 42 12.865 0.092 8.671 1.00 0.00 H new ATOM 0 HG23 ILE A 42 12.297 1.410 9.723 1.00 0.00 H new ATOM 0 HD11 ILE A 42 8.413 1.970 9.306 1.00 0.00 H new ATOM 0 HD12 ILE A 42 8.949 0.523 8.419 1.00 0.00 H new ATOM 0 HD13 ILE A 42 9.803 1.028 9.896 1.00 0.00 H new ATOM 709 N GLN A 43 13.861 0.438 6.541 1.00 0.00 N ATOM 710 CA GLN A 43 15.138 -0.322 6.426 1.00 0.00 C ATOM 711 C GLN A 43 16.246 0.589 5.891 1.00 0.00 C ATOM 712 O GLN A 43 17.402 0.442 6.233 1.00 0.00 O ATOM 713 CB GLN A 43 14.841 -1.447 5.434 1.00 0.00 C ATOM 714 CG GLN A 43 15.782 -2.624 5.700 1.00 0.00 C ATOM 715 CD GLN A 43 15.489 -3.748 4.704 1.00 0.00 C ATOM 716 OE1 GLN A 43 14.398 -3.840 4.178 1.00 0.00 O ATOM 717 NE2 GLN A 43 16.425 -4.612 4.421 1.00 0.00 N ATOM 0 H GLN A 43 13.039 -0.035 6.167 1.00 0.00 H new ATOM 0 HA GLN A 43 15.479 -0.707 7.387 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.804 -1.768 5.531 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.969 -1.089 4.413 1.00 0.00 H new ATOM 0 HG2 GLN A 43 16.819 -2.302 5.606 1.00 0.00 H new ATOM 0 HG3 GLN A 43 15.651 -2.985 6.720 1.00 0.00 H new ATOM 0 HE21 GLN A 43 17.341 -4.535 4.863 1.00 0.00 H new ATOM 0 HE22 GLN A 43 16.241 -5.365 3.758 1.00 0.00 H new ATOM 726 N LEU A 44 15.902 1.533 5.055 1.00 0.00 N ATOM 727 CA LEU A 44 16.938 2.452 4.503 1.00 0.00 C ATOM 728 C LEU A 44 17.371 3.460 5.570 1.00 0.00 C ATOM 729 O LEU A 44 18.490 3.932 5.575 1.00 0.00 O ATOM 730 CB LEU A 44 16.253 3.167 3.338 1.00 0.00 C ATOM 731 CG LEU A 44 16.959 2.805 2.030 1.00 0.00 C ATOM 732 CD1 LEU A 44 16.394 3.657 0.892 1.00 0.00 C ATOM 733 CD2 LEU A 44 18.459 3.074 2.171 1.00 0.00 C ATOM 0 H LEU A 44 14.950 1.706 4.732 1.00 0.00 H new ATOM 0 HA LEU A 44 17.835 1.920 4.184 1.00 0.00 H new ATOM 0 HB2 LEU A 44 15.203 2.880 3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 44 16.281 4.246 3.492 1.00 0.00 H new ATOM 0 HG LEU A 44 16.797 1.750 1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 44 16.897 3.399 -0.040 1.00 0.00 H new ATOM 0 HD12 LEU A 44 15.325 3.468 0.792 1.00 0.00 H new ATOM 0 HD13 LEU A 44 16.557 4.712 1.112 1.00 0.00 H new ATOM 0 HD21 LEU A 44 18.964 2.817 1.240 1.00 0.00 H new ATOM 0 HD22 LEU A 44 18.620 4.129 2.392 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.863 2.468 2.982 1.00 0.00 H new ATOM 745 N MET A 45 16.493 3.791 6.476 1.00 0.00 N ATOM 746 CA MET A 45 16.854 4.767 7.544 1.00 0.00 C ATOM 747 C MET A 45 17.881 4.149 8.495 1.00 0.00 C ATOM 748 O MET A 45 18.886 4.751 8.817 1.00 0.00 O ATOM 749 CB MET A 45 15.543 5.048 8.279 1.00 0.00 C ATOM 750 CG MET A 45 15.430 6.546 8.572 1.00 0.00 C ATOM 751 SD MET A 45 15.483 7.471 7.017 1.00 0.00 S ATOM 752 CE MET A 45 16.105 9.027 7.701 1.00 0.00 C ATOM 0 H MET A 45 15.541 3.428 6.524 1.00 0.00 H new ATOM 0 HA MET A 45 17.300 5.677 7.142 1.00 0.00 H new ATOM 0 HB2 MET A 45 14.698 4.721 7.674 1.00 0.00 H new ATOM 0 HB3 MET A 45 15.507 4.481 9.209 1.00 0.00 H new ATOM 0 HG2 MET A 45 14.500 6.755 9.100 1.00 0.00 H new ATOM 0 HG3 MET A 45 16.244 6.862 9.224 1.00 0.00 H new ATOM 0 HE1 MET A 45 16.216 9.758 6.900 1.00 0.00 H new ATOM 0 HE2 MET A 45 15.402 9.405 8.443 1.00 0.00 H new ATOM 0 HE3 MET A 45 17.073 8.856 8.173 1.00 0.00 H new ATOM 762 N SER A 46 17.634 2.951 8.949 1.00 0.00 N ATOM 763 CA SER A 46 18.595 2.293 9.881 1.00 0.00 C ATOM 764 C SER A 46 19.832 1.811 9.117 1.00 0.00 C ATOM 765 O SER A 46 20.947 1.938 9.582 1.00 0.00 O ATOM 766 CB SER A 46 17.829 1.105 10.462 1.00 0.00 C ATOM 767 OG SER A 46 16.857 1.580 11.385 1.00 0.00 O ATOM 0 H SER A 46 16.809 2.399 8.715 1.00 0.00 H new ATOM 0 HA SER A 46 18.948 2.972 10.657 1.00 0.00 H new ATOM 0 HB2 SER A 46 17.345 0.543 9.663 1.00 0.00 H new ATOM 0 HB3 SER A 46 18.517 0.422 10.960 1.00 0.00 H new ATOM 0 HG SER A 46 16.362 0.821 11.759 1.00 0.00 H new ATOM 854 N SER A 51 26.417 3.658 0.166 1.00 0.00 N ATOM 855 CA SER A 51 27.530 4.561 0.577 1.00 0.00 C ATOM 856 C SER A 51 28.632 3.760 1.276 1.00 0.00 C ATOM 857 O SER A 51 29.637 3.418 0.682 1.00 0.00 O ATOM 858 CB SER A 51 26.894 5.556 1.548 1.00 0.00 C ATOM 859 OG SER A 51 27.787 5.794 2.628 1.00 0.00 O ATOM 0 HA SER A 51 27.992 5.060 -0.275 1.00 0.00 H new ATOM 0 HB2 SER A 51 26.669 6.491 1.034 1.00 0.00 H new ATOM 0 HB3 SER A 51 25.949 5.163 1.922 1.00 0.00 H new ATOM 0 HG SER A 51 27.383 6.433 3.252 1.00 0.00 H new ATOM 865 N LEU A 52 28.452 3.455 2.532 1.00 0.00 N ATOM 866 CA LEU A 52 29.491 2.674 3.262 1.00 0.00 C ATOM 867 C LEU A 52 29.957 1.497 2.404 1.00 0.00 C ATOM 868 O LEU A 52 31.081 1.047 2.506 1.00 0.00 O ATOM 869 CB LEU A 52 28.798 2.173 4.529 1.00 0.00 C ATOM 870 CG LEU A 52 28.832 3.258 5.610 1.00 0.00 C ATOM 871 CD1 LEU A 52 28.459 4.611 4.999 1.00 0.00 C ATOM 872 CD2 LEU A 52 27.831 2.907 6.712 1.00 0.00 C ATOM 0 H LEU A 52 27.633 3.712 3.083 1.00 0.00 H new ATOM 0 HA LEU A 52 30.373 3.272 3.493 1.00 0.00 H new ATOM 0 HB2 LEU A 52 27.766 1.903 4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 52 29.292 1.272 4.891 1.00 0.00 H new ATOM 0 HG LEU A 52 29.836 3.317 6.029 1.00 0.00 H new ATOM 0 HD11 LEU A 52 28.485 5.379 5.772 1.00 0.00 H new ATOM 0 HD12 LEU A 52 29.170 4.864 4.213 1.00 0.00 H new ATOM 0 HD13 LEU A 52 27.456 4.555 4.576 1.00 0.00 H new ATOM 0 HD21 LEU A 52 27.853 3.678 7.483 1.00 0.00 H new ATOM 0 HD22 LEU A 52 26.829 2.847 6.288 1.00 0.00 H new ATOM 0 HD23 LEU A 52 28.097 1.946 7.152 1.00 0.00 H new ATOM 884 N ASN A 53 29.102 0.999 1.553 1.00 0.00 N ATOM 885 CA ASN A 53 29.496 -0.144 0.683 1.00 0.00 C ATOM 886 C ASN A 53 30.709 0.243 -0.165 1.00 0.00 C ATOM 887 O ASN A 53 31.788 -0.292 -0.004 1.00 0.00 O ATOM 888 CB ASN A 53 28.280 -0.402 -0.206 1.00 0.00 C ATOM 889 CG ASN A 53 27.019 -0.459 0.659 1.00 0.00 C ATOM 890 OD1 ASN A 53 26.554 0.553 1.143 1.00 0.00 O ATOM 891 ND2 ASN A 53 26.442 -1.610 0.875 1.00 0.00 N ATOM 0 H ASN A 53 28.148 1.335 1.423 1.00 0.00 H new ATOM 0 HA ASN A 53 29.774 -1.028 1.256 1.00 0.00 H new ATOM 0 HB2 ASN A 53 28.187 0.388 -0.952 1.00 0.00 H new ATOM 0 HB3 ASN A 53 28.405 -1.339 -0.748 1.00 0.00 H new ATOM 0 HD21 ASN A 53 25.601 -1.659 1.450 1.00 0.00 H new ATOM 0 HD22 ASN A 53 26.832 -2.460 0.469 1.00 0.00 H new ATOM 898 N SER A 54 30.541 1.174 -1.062 1.00 0.00 N ATOM 899 CA SER A 54 31.686 1.600 -1.913 1.00 0.00 C ATOM 900 C SER A 54 32.890 1.939 -1.032 1.00 0.00 C ATOM 901 O SER A 54 34.021 1.643 -1.366 1.00 0.00 O ATOM 902 CB SER A 54 31.193 2.844 -2.650 1.00 0.00 C ATOM 903 OG SER A 54 31.785 2.891 -3.942 1.00 0.00 O ATOM 0 H SER A 54 29.661 1.658 -1.242 1.00 0.00 H new ATOM 0 HA SER A 54 32.003 0.820 -2.605 1.00 0.00 H new ATOM 0 HB2 SER A 54 30.107 2.823 -2.736 1.00 0.00 H new ATOM 0 HB3 SER A 54 31.451 3.741 -2.086 1.00 0.00 H new ATOM 0 HG SER A 54 31.469 3.687 -4.418 1.00 0.00 H new ATOM 909 N ALA A 55 32.655 2.553 0.096 1.00 0.00 N ATOM 910 CA ALA A 55 33.786 2.905 1.000 1.00 0.00 C ATOM 911 C ALA A 55 34.493 1.632 1.473 1.00 0.00 C ATOM 912 O ALA A 55 35.704 1.579 1.562 1.00 0.00 O ATOM 913 CB ALA A 55 33.140 3.631 2.180 1.00 0.00 C ATOM 0 H ALA A 55 31.730 2.825 0.430 1.00 0.00 H new ATOM 0 HA ALA A 55 34.536 3.523 0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 55 33.911 3.924 2.893 1.00 0.00 H new ATOM 0 HB2 ALA A 55 32.621 4.520 1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 55 32.427 2.968 2.669 1.00 0.00 H new ATOM 919 N ALA A 56 33.746 0.606 1.775 1.00 0.00 N ATOM 920 CA ALA A 56 34.375 -0.664 2.240 1.00 0.00 C ATOM 921 C ALA A 56 34.950 -1.433 1.048 1.00 0.00 C ATOM 922 O ALA A 56 35.822 -2.266 1.197 1.00 0.00 O ATOM 923 CB ALA A 56 33.240 -1.454 2.891 1.00 0.00 C ATOM 0 H ALA A 56 32.728 0.591 1.720 1.00 0.00 H new ATOM 0 HA ALA A 56 35.198 -0.489 2.933 1.00 0.00 H new ATOM 0 HB1 ALA A 56 33.624 -2.405 3.260 1.00 0.00 H new ATOM 0 HB2 ALA A 56 32.829 -0.882 3.722 1.00 0.00 H new ATOM 0 HB3 ALA A 56 32.457 -1.639 2.156 1.00 0.00 H new ATOM 929 N PHE A 57 34.468 -1.163 -0.133 1.00 0.00 N ATOM 930 CA PHE A 57 34.988 -1.882 -1.332 1.00 0.00 C ATOM 931 C PHE A 57 36.117 -1.079 -1.988 1.00 0.00 C ATOM 932 O PHE A 57 36.766 -1.541 -2.905 1.00 0.00 O ATOM 933 CB PHE A 57 33.791 -1.992 -2.277 1.00 0.00 C ATOM 934 CG PHE A 57 33.519 -3.447 -2.577 1.00 0.00 C ATOM 935 CD1 PHE A 57 33.066 -4.299 -1.562 1.00 0.00 C ATOM 936 CD2 PHE A 57 33.719 -3.944 -3.871 1.00 0.00 C ATOM 937 CE1 PHE A 57 32.813 -5.647 -1.841 1.00 0.00 C ATOM 938 CE2 PHE A 57 33.466 -5.292 -4.149 1.00 0.00 C ATOM 939 CZ PHE A 57 33.013 -6.144 -3.135 1.00 0.00 C ATOM 0 H PHE A 57 33.737 -0.477 -0.321 1.00 0.00 H new ATOM 0 HA PHE A 57 35.401 -2.858 -1.079 1.00 0.00 H new ATOM 0 HB2 PHE A 57 32.913 -1.533 -1.824 1.00 0.00 H new ATOM 0 HB3 PHE A 57 33.993 -1.451 -3.201 1.00 0.00 H new ATOM 0 HD1 PHE A 57 32.912 -3.916 -0.564 1.00 0.00 H new ATOM 0 HD2 PHE A 57 34.068 -3.287 -4.654 1.00 0.00 H new ATOM 0 HE1 PHE A 57 32.463 -6.304 -1.058 1.00 0.00 H new ATOM 0 HE2 PHE A 57 33.620 -5.675 -5.147 1.00 0.00 H new ATOM 0 HZ PHE A 57 32.818 -7.184 -3.350 1.00 0.00 H new ATOM 949 N TYR A 58 36.354 0.121 -1.529 1.00 0.00 N ATOM 950 CA TYR A 58 37.438 0.948 -2.134 1.00 0.00 C ATOM 951 C TYR A 58 38.556 1.198 -1.117 1.00 0.00 C ATOM 952 O TYR A 58 39.660 1.558 -1.474 1.00 0.00 O ATOM 953 CB TYR A 58 36.762 2.264 -2.520 1.00 0.00 C ATOM 954 CG TYR A 58 37.643 3.018 -3.487 1.00 0.00 C ATOM 955 CD1 TYR A 58 37.691 2.637 -4.833 1.00 0.00 C ATOM 956 CD2 TYR A 58 38.412 4.098 -3.037 1.00 0.00 C ATOM 957 CE1 TYR A 58 38.507 3.337 -5.730 1.00 0.00 C ATOM 958 CE2 TYR A 58 39.229 4.797 -3.933 1.00 0.00 C ATOM 959 CZ TYR A 58 39.277 4.417 -5.280 1.00 0.00 C ATOM 960 OH TYR A 58 40.082 5.106 -6.163 1.00 0.00 O ATOM 0 H TYR A 58 35.845 0.563 -0.763 1.00 0.00 H new ATOM 0 HA TYR A 58 37.898 0.456 -2.991 1.00 0.00 H new ATOM 0 HB2 TYR A 58 35.791 2.067 -2.974 1.00 0.00 H new ATOM 0 HB3 TYR A 58 36.581 2.867 -1.630 1.00 0.00 H new ATOM 0 HD1 TYR A 58 37.099 1.803 -5.180 1.00 0.00 H new ATOM 0 HD2 TYR A 58 38.375 4.392 -1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 58 38.543 3.044 -6.769 1.00 0.00 H new ATOM 0 HE2 TYR A 58 39.823 5.630 -3.585 1.00 0.00 H new ATOM 0 HH TYR A 58 40.547 5.826 -5.688 1.00 0.00 H new