USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 325 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 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 15:sc= -1.4 USER MOD Single : A 28 HIS : no HD1:sc= -1.41 K(o=-1.4,f=0.095) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 30 GLN : amide:sc= -0.0987 K(o=-0.099,f=1.2) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0262 X(o=-0.026,f=-0.26) USER MOD Single : A 40 SER OG : rot -88:sc= 1.03 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 43 SER OG : rot 70:sc= -0.693 USER MOD Single : A 46 SER OG : rot 180:sc= 0.181 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0114 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.0099) USER MOD Single : A 49 GLN : amide:sc= -1.19 K(o=-1.2,f=-0.061) USER MOD Single : A 56 SER OG : rot 81:sc= 0.418 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -2.980 -4.266 -6.116 1.00 0.00 N ATOM 189 CA PRO A 16 -4.381 -4.287 -5.684 1.00 0.00 C ATOM 190 C PRO A 16 -5.233 -3.264 -6.425 1.00 0.00 C ATOM 191 O PRO A 16 -4.710 -2.319 -7.017 1.00 0.00 O ATOM 192 CB PRO A 16 -4.299 -3.938 -4.196 1.00 0.00 C ATOM 193 CG PRO A 16 -3.035 -3.161 -4.059 1.00 0.00 C ATOM 194 CD PRO A 16 -2.086 -3.731 -5.076 1.00 0.00 C ATOM 0 HA PRO A 16 -4.854 -5.248 -5.885 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.161 -3.351 -3.879 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.281 -4.836 -3.579 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.208 -2.100 -4.238 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.628 -3.252 -3.052 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.418 -2.967 -5.474 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.458 -4.511 -4.646 1.00 0.00 H new ATOM 202 N ASP A 17 -6.546 -3.456 -6.390 1.00 0.00 N ATOM 203 CA ASP A 17 -7.471 -2.549 -7.058 1.00 0.00 C ATOM 204 C ASP A 17 -8.198 -1.669 -6.043 1.00 0.00 C ATOM 205 O ASP A 17 -9.090 -2.134 -5.333 1.00 0.00 O ATOM 206 CB ASP A 17 -8.486 -3.337 -7.886 1.00 0.00 C ATOM 207 CG ASP A 17 -7.840 -4.455 -8.681 1.00 0.00 C ATOM 208 OD1 ASP A 17 -7.178 -4.154 -9.697 1.00 0.00 O ATOM 209 OD2 ASP A 17 -7.996 -5.629 -8.288 1.00 0.00 O ATOM 0 H ASP A 17 -6.995 -4.233 -5.905 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.893 -1.907 -7.723 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.244 -3.756 -7.224 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.999 -2.659 -8.568 1.00 0.00 H new ATOM 214 N ILE A 18 -7.810 -0.401 -5.981 1.00 0.00 N ATOM 215 CA ILE A 18 -8.423 0.541 -5.054 1.00 0.00 C ATOM 216 C ILE A 18 -9.635 1.221 -5.683 1.00 0.00 C ATOM 217 O ILE A 18 -10.497 1.748 -4.981 1.00 0.00 O ATOM 218 CB ILE A 18 -7.421 1.620 -4.601 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.057 0.990 -4.312 1.00 0.00 C ATOM 220 CG2 ILE A 18 -7.946 2.348 -3.373 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.018 0.200 -3.022 1.00 0.00 C ATOM 0 H ILE A 18 -7.073 -0.002 -6.562 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.742 -0.034 -4.185 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.302 2.346 -5.405 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.786 0.334 -5.139 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.304 1.777 -4.270 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.227 3.107 -3.065 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -8.897 2.824 -3.611 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.091 1.635 -2.561 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.021 -0.218 -2.881 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.257 0.857 -2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.747 -0.609 -3.068 1.00 0.00 H new ATOM 233 N GLN A 19 -9.693 1.203 -7.011 1.00 0.00 N ATOM 234 CA GLN A 19 -10.800 1.816 -7.735 1.00 0.00 C ATOM 235 C GLN A 19 -12.141 1.363 -7.166 1.00 0.00 C ATOM 236 O GLN A 19 -13.046 2.163 -6.932 1.00 0.00 O ATOM 237 CB GLN A 19 -10.721 1.469 -9.222 1.00 0.00 C ATOM 238 CG GLN A 19 -9.980 2.507 -10.051 1.00 0.00 C ATOM 239 CD GLN A 19 -10.161 2.301 -11.541 1.00 0.00 C ATOM 240 OE1 GLN A 19 -9.898 1.219 -12.067 1.00 0.00 O ATOM 241 NE2 GLN A 19 -10.611 3.342 -12.233 1.00 0.00 N ATOM 0 H GLN A 19 -8.987 0.771 -7.607 1.00 0.00 H new ATOM 0 HA GLN A 19 -10.722 2.897 -7.617 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.226 0.505 -9.336 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.732 1.357 -9.615 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.333 3.502 -9.780 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.918 2.469 -9.809 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.816 4.220 -11.757 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.751 3.263 -13.240 1.00 0.00 H new ATOM 250 N PRO A 20 -12.273 0.048 -6.939 1.00 0.00 N ATOM 251 CA PRO A 20 -13.500 -0.542 -6.395 1.00 0.00 C ATOM 252 C PRO A 20 -14.013 0.211 -5.173 1.00 0.00 C ATOM 253 O PRO A 20 -15.205 0.506 -5.068 1.00 0.00 O ATOM 254 CB PRO A 20 -13.070 -1.960 -6.008 1.00 0.00 C ATOM 255 CG PRO A 20 -11.920 -2.264 -6.904 1.00 0.00 C ATOM 256 CD PRO A 20 -11.235 -0.964 -7.195 1.00 0.00 C ATOM 0 HA PRO A 20 -14.320 -0.511 -7.112 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.779 -2.013 -4.959 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.882 -2.673 -6.150 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.233 -2.963 -6.426 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.263 -2.734 -7.826 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.367 -0.817 -6.552 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.880 -0.921 -8.225 1.00 0.00 H new ATOM 264 N LEU A 21 -13.108 0.521 -4.251 1.00 0.00 N ATOM 265 CA LEU A 21 -13.468 1.242 -3.035 1.00 0.00 C ATOM 266 C LEU A 21 -13.620 2.734 -3.311 1.00 0.00 C ATOM 267 O LEU A 21 -14.511 3.388 -2.770 1.00 0.00 O ATOM 268 CB LEU A 21 -12.412 1.016 -1.952 1.00 0.00 C ATOM 269 CG LEU A 21 -11.927 -0.423 -1.778 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.484 -0.445 -1.299 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.825 -1.175 -0.807 1.00 0.00 C ATOM 0 H LEU A 21 -12.118 0.284 -4.323 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.426 0.857 -2.685 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.550 1.644 -2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.817 1.359 -1.000 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.975 -0.922 -2.746 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.156 -1.478 -1.181 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.850 0.056 -2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.410 0.071 -0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.465 -2.198 -0.695 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.810 -0.677 0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.845 -1.190 -1.191 1.00 0.00 H new ATOM 283 N GLU A 22 -12.743 3.266 -4.158 1.00 0.00 N ATOM 284 CA GLU A 22 -12.781 4.682 -4.508 1.00 0.00 C ATOM 285 C GLU A 22 -14.163 5.079 -5.017 1.00 0.00 C ATOM 286 O GLU A 22 -14.740 6.071 -4.572 1.00 0.00 O ATOM 287 CB GLU A 22 -11.723 4.996 -5.566 1.00 0.00 C ATOM 288 CG GLU A 22 -10.298 4.887 -5.055 1.00 0.00 C ATOM 289 CD GLU A 22 -9.343 5.816 -5.780 1.00 0.00 C ATOM 290 OE1 GLU A 22 -8.965 5.499 -6.928 1.00 0.00 O ATOM 291 OE2 GLU A 22 -8.977 6.859 -5.201 1.00 0.00 O ATOM 0 H GLU A 22 -11.999 2.738 -4.614 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.566 5.260 -3.609 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.851 4.316 -6.408 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.888 6.005 -5.944 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.280 5.114 -3.989 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.954 3.859 -5.167 1.00 0.00 H new ATOM 298 N ARG A 23 -14.688 4.298 -5.956 1.00 0.00 N ATOM 299 CA ARG A 23 -16.001 4.569 -6.530 1.00 0.00 C ATOM 300 C ARG A 23 -17.106 4.286 -5.517 1.00 0.00 C ATOM 301 O ARG A 23 -18.007 5.102 -5.320 1.00 0.00 O ATOM 302 CB ARG A 23 -16.217 3.724 -7.786 1.00 0.00 C ATOM 303 CG ARG A 23 -15.527 4.280 -9.021 1.00 0.00 C ATOM 304 CD ARG A 23 -16.268 3.899 -10.293 1.00 0.00 C ATOM 305 NE ARG A 23 -15.414 3.990 -11.473 1.00 0.00 N ATOM 306 CZ ARG A 23 -15.877 4.000 -12.718 1.00 0.00 C ATOM 307 NH1 ARG A 23 -17.182 3.926 -12.943 1.00 0.00 N ATOM 308 NH2 ARG A 23 -15.036 4.086 -13.740 1.00 0.00 N ATOM 0 H ARG A 23 -14.224 3.473 -6.335 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.041 5.624 -6.800 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -15.853 2.714 -7.601 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.286 3.646 -7.982 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.465 5.366 -8.946 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -14.505 3.905 -9.068 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -16.649 2.882 -10.199 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -17.131 4.553 -10.419 1.00 0.00 H new ATOM 0 HE ARG A 23 -14.405 4.049 -11.334 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.832 3.861 -12.159 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -17.536 3.934 -13.900 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.032 4.145 -13.571 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.393 4.094 -14.695 1.00 0.00 H new ATOM 322 N TYR A 24 -17.030 3.125 -4.876 1.00 0.00 N ATOM 323 CA TYR A 24 -18.025 2.732 -3.886 1.00 0.00 C ATOM 324 C TYR A 24 -18.143 3.783 -2.785 1.00 0.00 C ATOM 325 O TYR A 24 -19.234 4.052 -2.284 1.00 0.00 O ATOM 326 CB TYR A 24 -17.661 1.377 -3.276 1.00 0.00 C ATOM 327 CG TYR A 24 -18.760 0.781 -2.426 1.00 0.00 C ATOM 328 CD1 TYR A 24 -19.722 -0.052 -2.983 1.00 0.00 C ATOM 329 CD2 TYR A 24 -18.835 1.049 -1.065 1.00 0.00 C ATOM 330 CE1 TYR A 24 -20.728 -0.599 -2.210 1.00 0.00 C ATOM 331 CE2 TYR A 24 -19.837 0.505 -0.283 1.00 0.00 C ATOM 332 CZ TYR A 24 -20.781 -0.317 -0.861 1.00 0.00 C ATOM 333 OH TYR A 24 -21.782 -0.861 -0.088 1.00 0.00 O ATOM 0 H TYR A 24 -16.289 2.440 -5.025 1.00 0.00 H new ATOM 0 HA TYR A 24 -18.988 2.649 -4.389 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.416 0.681 -4.078 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -16.764 1.491 -2.667 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -19.683 -0.276 -4.039 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -18.098 1.694 -0.610 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -21.469 -1.244 -2.660 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -19.880 0.723 0.774 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.214 -1.591 -0.579 1.00 0.00 H new ATOM 343 N TRP A 25 -17.011 4.372 -2.416 1.00 0.00 N ATOM 344 CA TRP A 25 -16.987 5.394 -1.376 1.00 0.00 C ATOM 345 C TRP A 25 -17.806 6.612 -1.790 1.00 0.00 C ATOM 346 O TRP A 25 -18.750 6.998 -1.102 1.00 0.00 O ATOM 347 CB TRP A 25 -15.545 5.811 -1.077 1.00 0.00 C ATOM 348 CG TRP A 25 -15.447 6.982 -0.145 1.00 0.00 C ATOM 349 CD1 TRP A 25 -14.892 8.199 -0.416 1.00 0.00 C ATOM 350 CD2 TRP A 25 -15.915 7.043 1.206 1.00 0.00 C ATOM 351 NE1 TRP A 25 -14.986 9.015 0.686 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.612 8.329 1.694 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.564 6.138 2.051 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.934 8.729 2.988 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.882 6.537 3.335 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.568 7.823 3.793 1.00 0.00 C ATOM 0 H TRP A 25 -16.099 4.160 -2.821 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.431 4.971 -0.475 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.012 4.965 -0.643 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.044 6.058 -2.013 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.445 8.480 -1.358 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.645 9.975 0.744 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.812 5.145 1.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.692 9.720 3.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.381 5.845 3.997 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.832 8.105 4.802 1.00 0.00 H new ATOM 367 N ALA A 26 -17.437 7.212 -2.917 1.00 0.00 N ATOM 368 CA ALA A 26 -18.140 8.385 -3.421 1.00 0.00 C ATOM 369 C ALA A 26 -19.497 8.003 -4.005 1.00 0.00 C ATOM 370 O ALA A 26 -20.276 8.867 -4.404 1.00 0.00 O ATOM 371 CB ALA A 26 -17.296 9.096 -4.468 1.00 0.00 C ATOM 0 H ALA A 26 -16.656 6.905 -3.497 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.311 9.063 -2.585 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.833 9.970 -4.836 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.352 9.411 -4.022 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.097 8.417 -5.297 1.00 0.00 H new ATOM 377 N ALA A 27 -19.771 6.703 -4.050 1.00 0.00 N ATOM 378 CA ALA A 27 -21.035 6.208 -4.582 1.00 0.00 C ATOM 379 C ALA A 27 -22.081 6.076 -3.481 1.00 0.00 C ATOM 380 O ALA A 27 -23.162 6.659 -3.565 1.00 0.00 O ATOM 381 CB ALA A 27 -20.826 4.871 -5.277 1.00 0.00 C ATOM 0 H ALA A 27 -19.135 5.975 -3.725 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.403 6.931 -5.310 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -21.777 4.512 -5.670 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.118 4.994 -6.097 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.432 4.147 -4.563 1.00 0.00 H new ATOM 387 N HIS A 28 -21.752 5.306 -2.448 1.00 0.00 N ATOM 388 CA HIS A 28 -22.665 5.097 -1.330 1.00 0.00 C ATOM 389 C HIS A 28 -22.224 5.903 -0.111 1.00 0.00 C ATOM 390 O HIS A 28 -23.053 6.350 0.682 1.00 0.00 O ATOM 391 CB HIS A 28 -22.737 3.611 -0.973 1.00 0.00 C ATOM 392 CG HIS A 28 -23.587 2.811 -1.913 1.00 0.00 C ATOM 393 ND1 HIS A 28 -24.790 3.265 -2.411 1.00 0.00 N ATOM 394 CD2 HIS A 28 -23.400 1.581 -2.445 1.00 0.00 C ATOM 395 CE1 HIS A 28 -25.307 2.348 -3.209 1.00 0.00 C ATOM 396 NE2 HIS A 28 -24.483 1.316 -3.247 1.00 0.00 N ATOM 0 H HIS A 28 -20.861 4.817 -2.362 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.655 5.439 -1.633 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.728 3.198 -0.967 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.131 3.507 0.038 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -22.557 0.929 -2.271 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -26.244 2.428 -3.740 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -24.628 0.461 -3.785 1.00 0.00 H new ATOM 405 N GLN A 29 -20.915 6.084 0.030 1.00 0.00 N ATOM 406 CA GLN A 29 -20.365 6.835 1.152 1.00 0.00 C ATOM 407 C GLN A 29 -20.728 6.175 2.479 1.00 0.00 C ATOM 408 O GLN A 29 -21.121 6.850 3.430 1.00 0.00 O ATOM 409 CB GLN A 29 -20.877 8.276 1.129 1.00 0.00 C ATOM 410 CG GLN A 29 -19.998 9.221 0.325 1.00 0.00 C ATOM 411 CD GLN A 29 -20.572 10.622 0.241 1.00 0.00 C ATOM 412 OE1 GLN A 29 -21.726 10.855 0.601 1.00 0.00 O ATOM 413 NE2 GLN A 29 -19.766 11.564 -0.237 1.00 0.00 N ATOM 0 H GLN A 29 -20.216 5.721 -0.618 1.00 0.00 H new ATOM 0 HA GLN A 29 -19.279 6.841 1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -21.885 8.288 0.713 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -20.950 8.643 2.153 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.008 9.265 0.779 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -19.870 8.824 -0.682 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.817 11.326 -0.524 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -20.097 12.526 -0.317 1.00 0.00 H new ATOM 422 N GLN A 30 -20.594 4.854 2.533 1.00 0.00 N ATOM 423 CA GLN A 30 -20.910 4.104 3.744 1.00 0.00 C ATOM 424 C GLN A 30 -20.480 2.648 3.609 1.00 0.00 C ATOM 425 O GLN A 30 -20.947 1.931 2.722 1.00 0.00 O ATOM 426 CB GLN A 30 -22.408 4.181 4.041 1.00 0.00 C ATOM 427 CG GLN A 30 -23.278 3.606 2.934 1.00 0.00 C ATOM 428 CD GLN A 30 -24.671 4.206 2.915 1.00 0.00 C ATOM 429 OE1 GLN A 30 -24.889 5.278 2.351 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.621 3.515 3.532 1.00 0.00 N ATOM 0 H GLN A 30 -20.269 4.281 1.754 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.360 4.551 4.572 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.614 3.647 4.968 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.684 5.223 4.205 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.798 3.782 1.971 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -23.353 2.526 3.060 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -25.395 2.630 3.987 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.578 3.868 3.552 1.00 0.00 H new ATOM 439 N LEU A 31 -19.587 2.215 4.493 1.00 0.00 N ATOM 440 CA LEU A 31 -19.094 0.842 4.472 1.00 0.00 C ATOM 441 C LEU A 31 -19.964 -0.063 5.339 1.00 0.00 C ATOM 442 O LEU A 31 -20.245 0.252 6.496 1.00 0.00 O ATOM 443 CB LEU A 31 -17.644 0.793 4.959 1.00 0.00 C ATOM 444 CG LEU A 31 -16.992 -0.589 4.982 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.865 -1.144 3.571 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.628 -0.524 5.655 1.00 0.00 C ATOM 0 H LEU A 31 -19.190 2.794 5.233 1.00 0.00 H new ATOM 0 HA LEU A 31 -19.139 0.482 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -17.045 1.445 4.323 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.605 1.208 5.966 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.629 -1.260 5.558 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.399 -2.128 3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.855 -1.228 3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -16.250 -0.474 2.970 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.178 -1.517 5.663 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.983 0.162 5.106 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -15.744 -0.171 6.680 1.00 0.00 H new ATOM 458 N ARG A 32 -20.387 -1.188 4.773 1.00 0.00 N ATOM 459 CA ARG A 32 -21.224 -2.139 5.494 1.00 0.00 C ATOM 460 C ARG A 32 -20.490 -3.461 5.702 1.00 0.00 C ATOM 461 O ARG A 32 -19.816 -3.955 4.800 1.00 0.00 O ATOM 462 CB ARG A 32 -22.529 -2.382 4.734 1.00 0.00 C ATOM 463 CG ARG A 32 -23.215 -1.105 4.278 1.00 0.00 C ATOM 464 CD ARG A 32 -22.708 -0.655 2.917 1.00 0.00 C ATOM 465 NE ARG A 32 -23.452 -1.273 1.824 1.00 0.00 N ATOM 466 CZ ARG A 32 -24.654 -0.866 1.430 1.00 0.00 C ATOM 467 NH1 ARG A 32 -25.243 0.155 2.037 1.00 0.00 N ATOM 468 NH2 ARG A 32 -25.269 -1.480 0.427 1.00 0.00 N ATOM 0 H ARG A 32 -20.164 -1.463 3.817 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.455 -1.714 6.471 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.322 -3.004 3.863 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.212 -2.943 5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -24.292 -1.266 4.231 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -23.042 -0.317 5.011 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.787 0.430 2.841 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -21.651 -0.905 2.823 1.00 0.00 H new ATOM 0 HE ARG A 32 -23.026 -2.061 1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -24.773 0.630 2.808 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -26.166 0.466 1.733 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -24.819 -2.266 -0.043 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -26.192 -1.166 0.126 1.00 0.00 H new ATOM 482 N GLU A 33 -20.627 -4.026 6.898 1.00 0.00 N ATOM 483 CA GLU A 33 -19.976 -5.290 7.224 1.00 0.00 C ATOM 484 C GLU A 33 -20.277 -6.346 6.164 1.00 0.00 C ATOM 485 O GLU A 33 -19.508 -7.288 5.973 1.00 0.00 O ATOM 486 CB GLU A 33 -20.432 -5.784 8.597 1.00 0.00 C ATOM 487 CG GLU A 33 -19.412 -6.669 9.295 1.00 0.00 C ATOM 488 CD GLU A 33 -19.896 -7.164 10.644 1.00 0.00 C ATOM 489 OE1 GLU A 33 -20.239 -6.320 11.498 1.00 0.00 O ATOM 490 OE2 GLU A 33 -19.930 -8.396 10.846 1.00 0.00 O ATOM 0 H GLU A 33 -21.182 -3.629 7.656 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.900 -5.120 7.247 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -20.648 -4.923 9.230 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -21.364 -6.338 8.484 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -19.183 -7.524 8.659 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -18.484 -6.113 9.428 1.00 0.00 H new ATOM 497 N THR A 34 -21.404 -6.183 5.478 1.00 0.00 N ATOM 498 CA THR A 34 -21.811 -7.123 4.440 1.00 0.00 C ATOM 499 C THR A 34 -21.087 -6.839 3.129 1.00 0.00 C ATOM 500 O THR A 34 -20.834 -7.749 2.339 1.00 0.00 O ATOM 501 CB THR A 34 -23.330 -7.068 4.196 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.708 -8.055 3.230 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.751 -5.688 3.711 1.00 0.00 C ATOM 0 H THR A 34 -22.052 -5.408 5.622 1.00 0.00 H new ATOM 0 HA THR A 34 -21.544 -8.119 4.793 1.00 0.00 H new ATOM 0 HB THR A 34 -23.835 -7.273 5.140 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.676 -8.014 3.082 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.828 -5.674 3.545 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.489 -4.943 4.462 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.237 -5.458 2.778 1.00 0.00 H new ATOM 511 N ASP A 35 -20.754 -5.572 2.904 1.00 0.00 N ATOM 512 CA ASP A 35 -20.056 -5.169 1.688 1.00 0.00 C ATOM 513 C ASP A 35 -18.550 -5.117 1.919 1.00 0.00 C ATOM 514 O ASP A 35 -17.769 -5.062 0.968 1.00 0.00 O ATOM 515 CB ASP A 35 -20.560 -3.805 1.213 1.00 0.00 C ATOM 516 CG ASP A 35 -20.480 -3.651 -0.293 1.00 0.00 C ATOM 517 OD1 ASP A 35 -21.208 -4.375 -1.003 1.00 0.00 O ATOM 518 OD2 ASP A 35 -19.688 -2.807 -0.761 1.00 0.00 O ATOM 0 H ASP A 35 -20.956 -4.807 3.547 1.00 0.00 H new ATOM 0 HA ASP A 35 -20.262 -5.911 0.917 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -21.593 -3.670 1.535 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.973 -3.019 1.687 1.00 0.00 H new ATOM 523 N ILE A 36 -18.149 -5.131 3.185 1.00 0.00 N ATOM 524 CA ILE A 36 -16.735 -5.086 3.540 1.00 0.00 C ATOM 525 C ILE A 36 -15.960 -6.205 2.856 1.00 0.00 C ATOM 526 O ILE A 36 -15.016 -5.970 2.102 1.00 0.00 O ATOM 527 CB ILE A 36 -16.533 -5.193 5.063 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.515 -3.800 5.696 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.245 -5.939 5.375 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.433 -3.824 7.206 1.00 0.00 C ATOM 0 H ILE A 36 -18.783 -5.173 3.983 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.355 -4.123 3.198 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.366 -5.753 5.487 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.665 -3.242 5.303 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.415 -3.262 5.398 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.116 -6.006 6.455 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.294 -6.942 4.952 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.400 -5.404 4.942 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.424 -2.802 7.586 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.296 -4.354 7.609 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.519 -4.333 7.513 1.00 0.00 H new ATOM 542 N PRO A 37 -16.367 -7.456 3.121 1.00 0.00 N ATOM 543 CA PRO A 37 -15.727 -8.638 2.538 1.00 0.00 C ATOM 544 C PRO A 37 -15.993 -8.764 1.042 1.00 0.00 C ATOM 545 O PRO A 37 -15.232 -9.407 0.321 1.00 0.00 O ATOM 546 CB PRO A 37 -16.371 -9.801 3.297 1.00 0.00 C ATOM 547 CG PRO A 37 -17.692 -9.276 3.743 1.00 0.00 C ATOM 548 CD PRO A 37 -17.487 -7.811 4.010 1.00 0.00 C ATOM 0 HA PRO A 37 -14.642 -8.601 2.630 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.488 -10.675 2.657 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.759 -10.107 4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.452 -9.430 2.977 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.034 -9.792 4.640 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.381 -7.232 3.781 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.245 -7.623 5.056 1.00 0.00 H new ATOM 556 N GLN A 38 -17.077 -8.146 0.585 1.00 0.00 N ATOM 557 CA GLN A 38 -17.443 -8.190 -0.826 1.00 0.00 C ATOM 558 C GLN A 38 -16.553 -7.264 -1.648 1.00 0.00 C ATOM 559 O GLN A 38 -16.116 -7.617 -2.744 1.00 0.00 O ATOM 560 CB GLN A 38 -18.911 -7.801 -1.007 1.00 0.00 C ATOM 561 CG GLN A 38 -19.337 -7.691 -2.462 1.00 0.00 C ATOM 562 CD GLN A 38 -19.194 -9.000 -3.212 1.00 0.00 C ATOM 563 OE1 GLN A 38 -19.517 -10.067 -2.689 1.00 0.00 O ATOM 564 NE2 GLN A 38 -18.709 -8.926 -4.446 1.00 0.00 N ATOM 0 H GLN A 38 -17.717 -7.609 1.171 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.300 -9.211 -1.181 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.538 -8.540 -0.509 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -19.089 -6.846 -0.512 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -20.375 -7.361 -2.509 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.737 -6.926 -2.956 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -18.454 -8.021 -4.840 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -18.591 -9.775 -5.000 1.00 0.00 H new ATOM 573 N LEU A 39 -16.290 -6.077 -1.113 1.00 0.00 N ATOM 574 CA LEU A 39 -15.452 -5.098 -1.798 1.00 0.00 C ATOM 575 C LEU A 39 -13.978 -5.476 -1.696 1.00 0.00 C ATOM 576 O LEU A 39 -13.242 -5.414 -2.681 1.00 0.00 O ATOM 577 CB LEU A 39 -15.675 -3.705 -1.206 1.00 0.00 C ATOM 578 CG LEU A 39 -16.971 -3.003 -1.612 1.00 0.00 C ATOM 579 CD1 LEU A 39 -17.273 -1.850 -0.666 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.883 -2.507 -3.047 1.00 0.00 C ATOM 0 H LEU A 39 -16.644 -5.769 -0.208 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.733 -5.089 -2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.654 -3.786 -0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.836 -3.071 -1.494 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.786 -3.723 -1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -18.199 -1.362 -0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -17.381 -2.231 0.349 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.456 -1.129 -0.698 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.815 -2.010 -3.318 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -16.056 -1.803 -3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.715 -3.352 -3.714 1.00 0.00 H new ATOM 592 N SER A 40 -13.554 -5.871 -0.499 1.00 0.00 N ATOM 593 CA SER A 40 -12.168 -6.258 -0.269 1.00 0.00 C ATOM 594 C SER A 40 -11.736 -7.342 -1.251 1.00 0.00 C ATOM 595 O SER A 40 -10.622 -7.312 -1.774 1.00 0.00 O ATOM 596 CB SER A 40 -11.987 -6.754 1.167 1.00 0.00 C ATOM 597 OG SER A 40 -10.629 -6.683 1.564 1.00 0.00 O ATOM 0 H SER A 40 -14.151 -5.931 0.326 1.00 0.00 H new ATOM 0 HA SER A 40 -11.541 -5.380 -0.425 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.598 -6.155 1.842 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.339 -7.782 1.247 1.00 0.00 H new ATOM 0 HG SER A 40 -10.171 -7.512 1.311 1.00 0.00 H new ATOM 603 N GLN A 41 -12.627 -8.298 -1.498 1.00 0.00 N ATOM 604 CA GLN A 41 -12.337 -9.392 -2.418 1.00 0.00 C ATOM 605 C GLN A 41 -12.081 -8.866 -3.826 1.00 0.00 C ATOM 606 O GLN A 41 -11.285 -9.432 -4.574 1.00 0.00 O ATOM 607 CB GLN A 41 -13.497 -10.390 -2.436 1.00 0.00 C ATOM 608 CG GLN A 41 -13.425 -11.427 -1.326 1.00 0.00 C ATOM 609 CD GLN A 41 -14.407 -12.564 -1.526 1.00 0.00 C ATOM 610 OE1 GLN A 41 -15.332 -12.466 -2.334 1.00 0.00 O ATOM 611 NE2 GLN A 41 -14.212 -13.651 -0.789 1.00 0.00 N ATOM 0 H GLN A 41 -13.554 -8.337 -1.074 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.436 -9.898 -2.070 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.437 -9.844 -2.351 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.511 -10.901 -3.399 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -12.414 -11.830 -1.275 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.624 -10.944 -0.369 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -13.433 -13.689 -0.132 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -14.842 -14.448 -0.880 1.00 0.00 H new ATOM 620 N ALA A 42 -12.761 -7.781 -4.180 1.00 0.00 N ATOM 621 CA ALA A 42 -12.606 -7.178 -5.498 1.00 0.00 C ATOM 622 C ALA A 42 -11.363 -6.295 -5.554 1.00 0.00 C ATOM 623 O ALA A 42 -10.680 -6.234 -6.577 1.00 0.00 O ATOM 624 CB ALA A 42 -13.845 -6.372 -5.859 1.00 0.00 C ATOM 0 H ALA A 42 -13.425 -7.301 -3.572 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.484 -7.980 -6.226 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.715 -5.927 -6.846 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.716 -7.028 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.993 -5.583 -5.122 1.00 0.00 H new ATOM 630 N SER A 43 -11.076 -5.614 -4.451 1.00 0.00 N ATOM 631 CA SER A 43 -9.917 -4.732 -4.376 1.00 0.00 C ATOM 632 C SER A 43 -8.638 -5.532 -4.157 1.00 0.00 C ATOM 633 O SER A 43 -7.539 -4.975 -4.138 1.00 0.00 O ATOM 634 CB SER A 43 -10.096 -3.714 -3.248 1.00 0.00 C ATOM 635 OG SER A 43 -11.346 -3.054 -3.349 1.00 0.00 O ATOM 0 H SER A 43 -11.630 -5.655 -3.596 1.00 0.00 H new ATOM 0 HA SER A 43 -9.834 -4.201 -5.324 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.025 -4.218 -2.284 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.290 -2.981 -3.285 1.00 0.00 H new ATOM 0 HG SER A 43 -12.066 -3.682 -3.129 1.00 0.00 H new ATOM 641 N ARG A 44 -8.788 -6.842 -3.989 1.00 0.00 N ATOM 642 CA ARG A 44 -7.645 -7.720 -3.769 1.00 0.00 C ATOM 643 C ARG A 44 -6.938 -7.375 -2.462 1.00 0.00 C ATOM 644 O ARG A 44 -5.732 -7.580 -2.322 1.00 0.00 O ATOM 645 CB ARG A 44 -6.661 -7.615 -4.936 1.00 0.00 C ATOM 646 CG ARG A 44 -7.249 -8.050 -6.268 1.00 0.00 C ATOM 647 CD ARG A 44 -7.172 -9.558 -6.445 1.00 0.00 C ATOM 648 NE ARG A 44 -7.398 -9.959 -7.831 1.00 0.00 N ATOM 649 CZ ARG A 44 -7.033 -11.137 -8.325 1.00 0.00 C ATOM 650 NH1 ARG A 44 -6.426 -12.025 -7.549 1.00 0.00 N ATOM 651 NH2 ARG A 44 -7.274 -11.428 -9.597 1.00 0.00 N ATOM 0 H ARG A 44 -9.690 -7.319 -4.001 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.013 -8.744 -3.704 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.318 -6.584 -5.019 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.785 -8.226 -4.718 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -8.288 -7.728 -6.331 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.714 -7.559 -7.081 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.193 -9.911 -6.120 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.912 -10.036 -5.804 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.862 -9.298 -8.454 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.239 -11.804 -6.571 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.147 -12.929 -7.930 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.740 -10.747 -10.197 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.993 -12.333 -9.975 1.00 0.00 H new ATOM 665 N LEU A 45 -7.697 -6.851 -1.505 1.00 0.00 N ATOM 666 CA LEU A 45 -7.144 -6.476 -0.208 1.00 0.00 C ATOM 667 C LEU A 45 -7.767 -7.306 0.909 1.00 0.00 C ATOM 668 O LEU A 45 -8.730 -8.042 0.687 1.00 0.00 O ATOM 669 CB LEU A 45 -7.375 -4.988 0.057 1.00 0.00 C ATOM 670 CG LEU A 45 -6.848 -4.027 -1.009 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.510 -2.664 -0.874 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.335 -3.900 -0.912 1.00 0.00 C ATOM 0 H LEU A 45 -8.697 -6.676 -1.603 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.072 -6.672 -0.227 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.446 -4.822 0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.911 -4.733 1.009 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.096 -4.432 -1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.122 -1.994 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.588 -2.769 -0.995 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.295 -2.251 0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.978 -3.212 -1.678 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.064 -3.519 0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.878 -4.878 -1.061 1.00 0.00 H new ATOM 684 N SER A 46 -7.214 -7.181 2.111 1.00 0.00 N ATOM 685 CA SER A 46 -7.716 -7.921 3.264 1.00 0.00 C ATOM 686 C SER A 46 -8.881 -7.185 3.917 1.00 0.00 C ATOM 687 O SER A 46 -9.015 -5.968 3.785 1.00 0.00 O ATOM 688 CB SER A 46 -6.596 -8.135 4.285 1.00 0.00 C ATOM 689 OG SER A 46 -6.603 -7.117 5.270 1.00 0.00 O ATOM 0 H SER A 46 -6.419 -6.575 2.312 1.00 0.00 H new ATOM 0 HA SER A 46 -8.072 -8.891 2.916 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.715 -9.108 4.762 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.632 -8.146 3.776 1.00 0.00 H new ATOM 0 HG SER A 46 -5.879 -7.277 5.911 1.00 0.00 H new ATOM 695 N THR A 47 -9.723 -7.932 4.624 1.00 0.00 N ATOM 696 CA THR A 47 -10.878 -7.352 5.298 1.00 0.00 C ATOM 697 C THR A 47 -10.468 -6.181 6.183 1.00 0.00 C ATOM 698 O THR A 47 -11.284 -5.314 6.497 1.00 0.00 O ATOM 699 CB THR A 47 -11.611 -8.399 6.159 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.729 -9.630 5.437 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.993 -7.902 6.554 1.00 0.00 C ATOM 0 H THR A 47 -9.627 -8.940 4.745 1.00 0.00 H new ATOM 0 HA THR A 47 -11.552 -6.996 4.519 1.00 0.00 H new ATOM 0 HB THR A 47 -11.029 -8.564 7.066 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.194 -10.291 5.991 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.492 -8.658 7.161 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.898 -6.980 7.128 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.581 -7.712 5.656 1.00 0.00 H new ATOM 709 N GLN A 48 -9.200 -6.162 6.582 1.00 0.00 N ATOM 710 CA GLN A 48 -8.683 -5.096 7.431 1.00 0.00 C ATOM 711 C GLN A 48 -8.241 -3.899 6.594 1.00 0.00 C ATOM 712 O GLN A 48 -8.336 -2.753 7.034 1.00 0.00 O ATOM 713 CB GLN A 48 -7.512 -5.606 8.271 1.00 0.00 C ATOM 714 CG GLN A 48 -6.921 -4.554 9.195 1.00 0.00 C ATOM 715 CD GLN A 48 -7.727 -4.376 10.466 1.00 0.00 C ATOM 716 OE1 GLN A 48 -7.834 -5.293 11.281 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.300 -3.192 10.644 1.00 0.00 N ATOM 0 H GLN A 48 -8.513 -6.872 6.331 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.485 -4.775 8.096 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.846 -6.455 8.868 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.731 -5.973 7.605 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.900 -4.835 9.453 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.866 -3.602 8.667 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.186 -2.460 9.943 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.855 -3.015 11.481 1.00 0.00 H new ATOM 726 N GLN A 49 -7.757 -4.174 5.387 1.00 0.00 N ATOM 727 CA GLN A 49 -7.299 -3.120 4.491 1.00 0.00 C ATOM 728 C GLN A 49 -8.432 -2.151 4.166 1.00 0.00 C ATOM 729 O GLN A 49 -8.287 -0.937 4.314 1.00 0.00 O ATOM 730 CB GLN A 49 -6.744 -3.724 3.200 1.00 0.00 C ATOM 731 CG GLN A 49 -5.294 -4.167 3.310 1.00 0.00 C ATOM 732 CD GLN A 49 -4.335 -3.000 3.437 1.00 0.00 C ATOM 733 OE1 GLN A 49 -3.783 -2.747 4.508 1.00 0.00 O ATOM 734 NE2 GLN A 49 -4.130 -2.280 2.340 1.00 0.00 N ATOM 0 H GLN A 49 -7.672 -5.117 5.008 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.506 -2.568 4.996 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.356 -4.580 2.917 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.831 -2.990 2.399 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.182 -4.820 4.176 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.030 -4.755 2.431 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.608 -2.524 1.473 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.494 -1.483 2.365 1.00 0.00 H new ATOM 743 N VAL A 50 -9.561 -2.695 3.723 1.00 0.00 N ATOM 744 CA VAL A 50 -10.719 -1.880 3.378 1.00 0.00 C ATOM 745 C VAL A 50 -11.202 -1.075 4.579 1.00 0.00 C ATOM 746 O VAL A 50 -11.608 0.080 4.444 1.00 0.00 O ATOM 747 CB VAL A 50 -11.880 -2.746 2.855 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.127 -1.900 2.649 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.482 -3.447 1.564 1.00 0.00 C ATOM 0 H VAL A 50 -9.698 -3.698 3.595 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.401 -1.197 2.590 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.106 -3.508 3.601 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.937 -2.529 2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.422 -1.449 3.597 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.918 -1.114 1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.314 -4.055 1.208 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.228 -2.703 0.809 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.619 -4.086 1.748 1.00 0.00 H new ATOM 759 N LEU A 51 -11.153 -1.690 5.755 1.00 0.00 N ATOM 760 CA LEU A 51 -11.585 -1.031 6.983 1.00 0.00 C ATOM 761 C LEU A 51 -10.761 0.225 7.244 1.00 0.00 C ATOM 762 O LEU A 51 -11.292 1.251 7.669 1.00 0.00 O ATOM 763 CB LEU A 51 -11.466 -1.989 8.169 1.00 0.00 C ATOM 764 CG LEU A 51 -12.700 -2.841 8.470 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.325 -4.040 9.325 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.770 -2.006 9.158 1.00 0.00 C ATOM 0 H LEU A 51 -10.818 -2.645 5.885 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.629 -0.741 6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.624 -2.657 7.988 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.226 -1.406 9.058 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.104 -3.207 7.526 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.216 -4.634 9.529 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.595 -4.651 8.795 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.895 -3.696 10.266 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.641 -2.629 9.364 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.377 -1.610 10.094 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.060 -1.180 8.509 1.00 0.00 H new ATOM 778 N ASP A 52 -9.460 0.138 6.987 1.00 0.00 N ATOM 779 CA ASP A 52 -8.562 1.268 7.192 1.00 0.00 C ATOM 780 C ASP A 52 -8.694 2.279 6.057 1.00 0.00 C ATOM 781 O ASP A 52 -8.587 3.487 6.273 1.00 0.00 O ATOM 782 CB ASP A 52 -7.115 0.785 7.296 1.00 0.00 C ATOM 783 CG ASP A 52 -6.245 1.730 8.101 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.777 2.391 9.016 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.031 1.809 7.814 1.00 0.00 O ATOM 0 H ASP A 52 -9.004 -0.704 6.636 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.841 1.758 8.125 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.097 -0.202 7.757 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.698 0.677 6.295 1.00 0.00 H new ATOM 790 N TRP A 53 -8.924 1.779 4.849 1.00 0.00 N ATOM 791 CA TRP A 53 -9.069 2.639 3.680 1.00 0.00 C ATOM 792 C TRP A 53 -10.165 3.676 3.901 1.00 0.00 C ATOM 793 O TRP A 53 -9.942 4.874 3.726 1.00 0.00 O ATOM 794 CB TRP A 53 -9.385 1.799 2.441 1.00 0.00 C ATOM 795 CG TRP A 53 -8.971 2.456 1.158 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.781 2.302 0.506 1.00 0.00 C ATOM 797 CD2 TRP A 53 -9.744 3.371 0.375 1.00 0.00 C ATOM 798 NE1 TRP A 53 -7.768 3.066 -0.636 1.00 0.00 N ATOM 799 CE2 TRP A 53 -8.961 3.730 -0.740 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.023 3.919 0.504 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.416 4.613 -1.715 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.472 4.797 -0.464 1.00 0.00 C ATOM 803 CH2 TRP A 53 -10.671 5.137 -1.562 1.00 0.00 C ATOM 0 H TRP A 53 -9.014 0.782 4.653 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.126 3.163 3.524 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.883 0.835 2.526 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.456 1.599 2.410 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -6.969 1.672 0.839 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -6.995 3.128 -1.299 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.649 3.661 1.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -8.800 4.875 -2.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.458 5.229 -0.373 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.051 5.826 -2.302 1.00 0.00 H new ATOM 814 N PHE A 54 -11.348 3.208 4.285 1.00 0.00 N ATOM 815 CA PHE A 54 -12.478 4.097 4.528 1.00 0.00 C ATOM 816 C PHE A 54 -12.220 4.987 5.740 1.00 0.00 C ATOM 817 O PHE A 54 -12.382 6.205 5.676 1.00 0.00 O ATOM 818 CB PHE A 54 -13.756 3.284 4.740 1.00 0.00 C ATOM 819 CG PHE A 54 -14.397 2.829 3.460 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.719 1.988 2.592 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.677 3.242 3.125 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.306 1.567 1.413 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.268 2.823 1.949 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.582 1.986 1.090 1.00 0.00 C ATOM 0 H PHE A 54 -11.549 2.219 4.434 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.602 4.734 3.652 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.525 2.412 5.351 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.471 3.886 5.301 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.721 1.658 2.839 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.218 3.898 3.791 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.767 0.911 0.745 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -17.267 3.150 1.701 1.00 0.00 H new ATOM 0 HZ PHE A 54 -16.042 1.660 0.169 1.00 0.00 H new ATOM 834 N ASP A 55 -11.818 4.368 6.845 1.00 0.00 N ATOM 835 CA ASP A 55 -11.537 5.101 8.073 1.00 0.00 C ATOM 836 C ASP A 55 -10.611 6.283 7.800 1.00 0.00 C ATOM 837 O ASP A 55 -10.808 7.375 8.333 1.00 0.00 O ATOM 838 CB ASP A 55 -10.907 4.174 9.113 1.00 0.00 C ATOM 839 CG ASP A 55 -10.944 4.763 10.511 1.00 0.00 C ATOM 840 OD1 ASP A 55 -10.166 5.701 10.780 1.00 0.00 O ATOM 841 OD2 ASP A 55 -11.751 4.284 11.334 1.00 0.00 O ATOM 0 H ASP A 55 -11.680 3.360 6.915 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.480 5.483 8.463 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.432 3.219 9.110 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.873 3.970 8.835 1.00 0.00 H new ATOM 846 N SER A 56 -9.599 6.057 6.968 1.00 0.00 N ATOM 847 CA SER A 56 -8.640 7.100 6.628 1.00 0.00 C ATOM 848 C SER A 56 -9.317 8.229 5.856 1.00 0.00 C ATOM 849 O SER A 56 -8.980 9.401 6.027 1.00 0.00 O ATOM 850 CB SER A 56 -7.492 6.518 5.802 1.00 0.00 C ATOM 851 OG SER A 56 -6.662 5.687 6.595 1.00 0.00 O ATOM 0 H SER A 56 -9.423 5.159 6.517 1.00 0.00 H new ATOM 0 HA SER A 56 -8.239 7.507 7.556 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.895 5.944 4.967 1.00 0.00 H new ATOM 0 HB3 SER A 56 -6.900 7.328 5.376 1.00 0.00 H new ATOM 0 HG SER A 56 -7.073 4.801 6.681 1.00 0.00 H new