USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 420 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 44 LYS NZ :NH3+ 151:sc= -0.699 (180deg=0) USER MOD Set 1.2: A 48 MET CE :methyl -130:sc= -0.85 (180deg=-2.68!) USER MOD Set 2.1: A 41 GLN : amide:sc= -0.453 K(o=-0.45,f=-1.8) USER MOD Set 2.2: A 75 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -13.9! C(o=-14!,f=-13!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot -42:sc= 0.853 USER MOD Single : A 46 THR OG1 : rot 160:sc= -1.86! USER MOD Single : A 52 MET CE :methyl -161:sc= -0.0535 (180deg=-0.452) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.0399 X(o=-0.04,f=-0.49) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ -105:sc= -1.29 (180deg=-3.79!) USER MOD ----------------------------------------------------------------- ATOM 215 N PRO A 18 12.300 -4.938 -1.842 1.00 0.00 N ATOM 216 CA PRO A 18 11.622 -4.335 -2.993 1.00 0.00 C ATOM 217 C PRO A 18 10.215 -3.850 -2.651 1.00 0.00 C ATOM 218 O PRO A 18 9.580 -4.366 -1.731 1.00 0.00 O ATOM 219 CB PRO A 18 11.566 -5.484 -3.997 1.00 0.00 C ATOM 220 CG PRO A 18 12.774 -6.303 -3.693 1.00 0.00 C ATOM 221 CD PRO A 18 13.004 -6.184 -2.208 1.00 0.00 C ATOM 0 HA PRO A 18 12.140 -3.450 -3.361 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.652 -6.067 -3.883 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.583 -5.116 -5.023 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.621 -7.343 -3.980 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.638 -5.942 -4.250 1.00 0.00 H new ATOM 0 HD2 PRO A 18 12.602 -7.043 -1.671 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.066 -6.128 -1.971 1.00 0.00 H new ATOM 229 N PRO A 19 9.709 -2.844 -3.384 1.00 0.00 N ATOM 230 CA PRO A 19 8.372 -2.291 -3.143 1.00 0.00 C ATOM 231 C PRO A 19 7.272 -3.332 -3.320 1.00 0.00 C ATOM 232 O PRO A 19 6.297 -3.348 -2.570 1.00 0.00 O ATOM 233 CB PRO A 19 8.237 -1.185 -4.198 1.00 0.00 C ATOM 234 CG PRO A 19 9.267 -1.501 -5.230 1.00 0.00 C ATOM 235 CD PRO A 19 10.395 -2.166 -4.496 1.00 0.00 C ATOM 0 HA PRO A 19 8.264 -1.933 -2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.237 -1.174 -4.631 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.406 -0.201 -3.761 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.861 -2.158 -5.999 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.608 -0.595 -5.732 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.930 -2.872 -5.131 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.127 -1.442 -4.138 1.00 0.00 H new ATOM 243 N GLU A 20 7.437 -4.205 -4.308 1.00 0.00 N ATOM 244 CA GLU A 20 6.457 -5.254 -4.573 1.00 0.00 C ATOM 245 C GLU A 20 6.461 -6.287 -3.451 1.00 0.00 C ATOM 246 O GLU A 20 5.405 -6.756 -3.006 1.00 0.00 O ATOM 247 CB GLU A 20 6.754 -5.934 -5.910 1.00 0.00 C ATOM 248 CG GLU A 20 8.131 -6.574 -5.975 1.00 0.00 C ATOM 249 CD GLU A 20 8.402 -7.240 -7.310 1.00 0.00 C ATOM 250 OE1 GLU A 20 7.740 -6.873 -8.302 1.00 0.00 O ATOM 251 OE2 GLU A 20 9.277 -8.130 -7.362 1.00 0.00 O ATOM 0 H GLU A 20 8.239 -4.208 -4.938 1.00 0.00 H new ATOM 0 HA GLU A 20 5.470 -4.795 -4.622 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.999 -6.698 -6.095 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.666 -5.198 -6.710 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.890 -5.813 -5.792 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.222 -7.313 -5.179 1.00 0.00 H new ATOM 258 N THR A 21 7.661 -6.634 -2.995 1.00 0.00 N ATOM 259 CA THR A 21 7.813 -7.610 -1.926 1.00 0.00 C ATOM 260 C THR A 21 7.174 -7.088 -0.656 1.00 0.00 C ATOM 261 O THR A 21 6.389 -7.782 -0.010 1.00 0.00 O ATOM 262 CB THR A 21 9.293 -7.918 -1.689 1.00 0.00 C ATOM 263 OG1 THR A 21 9.861 -8.551 -2.821 1.00 0.00 O ATOM 264 CG2 THR A 21 9.538 -8.813 -0.493 1.00 0.00 C ATOM 0 H THR A 21 8.539 -6.254 -3.349 1.00 0.00 H new ATOM 0 HA THR A 21 7.313 -8.533 -2.220 1.00 0.00 H new ATOM 0 HB THR A 21 9.760 -6.951 -1.499 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.808 -8.738 -2.650 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.608 -8.990 -0.384 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.157 -8.330 0.407 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.026 -9.764 -0.639 1.00 0.00 H new ATOM 272 N GLN A 22 7.479 -5.847 -0.327 1.00 0.00 N ATOM 273 CA GLN A 22 6.890 -5.222 0.842 1.00 0.00 C ATOM 274 C GLN A 22 5.420 -5.000 0.589 1.00 0.00 C ATOM 275 O GLN A 22 4.586 -5.247 1.454 1.00 0.00 O ATOM 276 CB GLN A 22 7.535 -3.874 1.170 1.00 0.00 C ATOM 277 CG GLN A 22 6.719 -3.051 2.168 1.00 0.00 C ATOM 278 CD GLN A 22 5.602 -2.240 1.511 1.00 0.00 C ATOM 279 OE1 GLN A 22 5.867 -1.227 0.865 1.00 0.00 O ATOM 280 NE2 GLN A 22 4.341 -2.676 1.669 1.00 0.00 N ATOM 0 H GLN A 22 8.126 -5.255 -0.848 1.00 0.00 H new ATOM 0 HA GLN A 22 7.054 -5.888 1.689 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.532 -4.043 1.576 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.658 -3.302 0.250 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.284 -3.720 2.911 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.386 -2.373 2.701 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.157 -3.520 2.211 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.567 -2.163 1.247 1.00 0.00 H new ATOM 289 N ARG A 23 5.123 -4.498 -0.610 1.00 0.00 N ATOM 290 CA ARG A 23 3.765 -4.195 -1.012 1.00 0.00 C ATOM 291 C ARG A 23 2.764 -4.994 -0.197 1.00 0.00 C ATOM 292 O ARG A 23 2.274 -4.530 0.827 1.00 0.00 O ATOM 293 CB ARG A 23 3.572 -4.460 -2.507 1.00 0.00 C ATOM 294 CG ARG A 23 2.134 -4.307 -2.959 1.00 0.00 C ATOM 295 CD ARG A 23 1.583 -5.610 -3.514 1.00 0.00 C ATOM 296 NE ARG A 23 0.700 -5.391 -4.657 1.00 0.00 N ATOM 297 CZ ARG A 23 -0.164 -6.298 -5.110 1.00 0.00 C ATOM 298 NH1 ARG A 23 -0.266 -7.482 -4.518 1.00 0.00 N ATOM 299 NH2 ARG A 23 -0.928 -6.020 -6.157 1.00 0.00 N ATOM 0 H ARG A 23 5.822 -4.293 -1.324 1.00 0.00 H new ATOM 0 HA ARG A 23 3.588 -3.136 -0.823 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.200 -3.774 -3.075 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.913 -5.469 -2.738 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.521 -3.980 -2.120 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.072 -3.530 -3.721 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.410 -6.254 -3.813 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.037 -6.135 -2.730 1.00 0.00 H new ATOM 0 HE ARG A 23 0.748 -4.492 -5.136 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.319 -7.701 -3.712 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.929 -8.172 -4.869 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.854 -5.112 -6.615 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.590 -6.714 -6.504 1.00 0.00 H new ATOM 313 N MET A 24 2.482 -6.200 -0.637 1.00 0.00 N ATOM 314 CA MET A 24 1.544 -7.045 0.076 1.00 0.00 C ATOM 315 C MET A 24 2.015 -7.318 1.504 1.00 0.00 C ATOM 316 O MET A 24 1.197 -7.442 2.412 1.00 0.00 O ATOM 317 CB MET A 24 1.328 -8.361 -0.672 1.00 0.00 C ATOM 318 CG MET A 24 0.219 -9.219 -0.082 1.00 0.00 C ATOM 319 SD MET A 24 0.833 -10.753 0.641 1.00 0.00 S ATOM 320 CE MET A 24 1.057 -11.754 -0.827 1.00 0.00 C ATOM 0 H MET A 24 2.883 -6.617 -1.477 1.00 0.00 H new ATOM 0 HA MET A 24 0.595 -6.512 0.130 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.093 -8.143 -1.714 1.00 0.00 H new ATOM 0 HB3 MET A 24 2.258 -8.929 -0.667 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.309 -8.648 0.682 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.506 -9.454 -0.861 1.00 0.00 H new ATOM 0 HE1 MET A 24 1.434 -12.737 -0.543 1.00 0.00 H new ATOM 0 HE2 MET A 24 0.102 -11.866 -1.340 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.772 -11.269 -1.492 1.00 0.00 H new ATOM 330 N MET A 25 3.327 -7.445 1.700 1.00 0.00 N ATOM 331 CA MET A 25 3.862 -7.740 3.029 1.00 0.00 C ATOM 332 C MET A 25 3.450 -6.689 4.067 1.00 0.00 C ATOM 333 O MET A 25 2.898 -7.043 5.110 1.00 0.00 O ATOM 334 CB MET A 25 5.387 -7.839 2.969 1.00 0.00 C ATOM 335 CG MET A 25 5.902 -9.268 2.919 1.00 0.00 C ATOM 336 SD MET A 25 5.886 -10.069 4.534 1.00 0.00 S ATOM 337 CE MET A 25 7.469 -10.907 4.511 1.00 0.00 C ATOM 0 H MET A 25 4.030 -7.350 0.967 1.00 0.00 H new ATOM 0 HA MET A 25 3.441 -8.695 3.344 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.743 -7.302 2.090 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.810 -7.339 3.841 1.00 0.00 H new ATOM 0 HG2 MET A 25 5.292 -9.846 2.225 1.00 0.00 H new ATOM 0 HG3 MET A 25 6.919 -9.270 2.527 1.00 0.00 H new ATOM 0 HE1 MET A 25 7.607 -11.450 5.446 1.00 0.00 H new ATOM 0 HE2 MET A 25 7.497 -11.608 3.677 1.00 0.00 H new ATOM 0 HE3 MET A 25 8.267 -10.174 4.396 1.00 0.00 H new ATOM 347 N LEU A 26 3.678 -5.401 3.787 1.00 0.00 N ATOM 348 CA LEU A 26 3.266 -4.365 4.733 1.00 0.00 C ATOM 349 C LEU A 26 1.748 -4.288 4.751 1.00 0.00 C ATOM 350 O LEU A 26 1.135 -4.332 5.813 1.00 0.00 O ATOM 351 CB LEU A 26 3.891 -3.005 4.408 1.00 0.00 C ATOM 352 CG LEU A 26 4.423 -2.225 5.613 1.00 0.00 C ATOM 353 CD1 LEU A 26 3.360 -2.093 6.691 1.00 0.00 C ATOM 354 CD2 LEU A 26 5.668 -2.897 6.172 1.00 0.00 C ATOM 0 H LEU A 26 4.132 -5.060 2.939 1.00 0.00 H new ATOM 0 HA LEU A 26 3.628 -4.634 5.725 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.710 -3.159 3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.146 -2.393 3.900 1.00 0.00 H new ATOM 0 HG LEU A 26 4.688 -1.223 5.277 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.765 -1.535 7.535 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.496 -1.565 6.287 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.055 -3.085 7.025 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.034 -2.330 7.028 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.424 -3.912 6.486 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.440 -2.931 5.403 1.00 0.00 H new ATOM 366 N GLY A 27 1.133 -4.224 3.561 1.00 0.00 N ATOM 367 CA GLY A 27 -0.293 -4.202 3.477 1.00 0.00 C ATOM 368 C GLY A 27 -0.871 -5.397 4.191 1.00 0.00 C ATOM 369 O GLY A 27 -1.960 -5.336 4.726 1.00 0.00 O ATOM 0 H GLY A 27 1.616 -4.188 2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.677 -3.283 3.920 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.604 -4.207 2.432 1.00 0.00 H new ATOM 373 N GLU A 28 -0.129 -6.483 4.254 1.00 0.00 N ATOM 374 CA GLU A 28 -0.614 -7.646 4.965 1.00 0.00 C ATOM 375 C GLU A 28 -0.953 -7.244 6.398 1.00 0.00 C ATOM 376 O GLU A 28 -2.019 -7.577 6.918 1.00 0.00 O ATOM 377 CB GLU A 28 0.434 -8.762 4.958 1.00 0.00 C ATOM 378 CG GLU A 28 -0.062 -10.057 4.335 1.00 0.00 C ATOM 379 CD GLU A 28 -0.556 -11.049 5.369 1.00 0.00 C ATOM 380 OE1 GLU A 28 -1.124 -10.609 6.391 1.00 0.00 O ATOM 381 OE2 GLU A 28 -0.377 -12.267 5.157 1.00 0.00 O ATOM 0 H GLU A 28 0.794 -6.585 3.831 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.508 -8.025 4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.314 -8.420 4.413 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.750 -8.959 5.982 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.868 -9.834 3.636 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.744 -10.510 3.758 1.00 0.00 H new ATOM 388 N ASN A 29 -0.041 -6.500 7.021 1.00 0.00 N ATOM 389 CA ASN A 29 -0.242 -6.046 8.397 1.00 0.00 C ATOM 390 C ASN A 29 -0.865 -4.652 8.459 1.00 0.00 C ATOM 391 O ASN A 29 -1.860 -4.431 9.156 1.00 0.00 O ATOM 392 CB ASN A 29 1.089 -6.049 9.150 1.00 0.00 C ATOM 393 CG ASN A 29 0.935 -6.483 10.595 1.00 0.00 C ATOM 394 OD1 ASN A 29 1.306 -7.597 10.964 1.00 0.00 O ATOM 395 ND2 ASN A 29 0.385 -5.601 11.422 1.00 0.00 N ATOM 0 H ASN A 29 0.838 -6.200 6.599 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.937 -6.741 8.869 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.787 -6.717 8.645 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.524 -5.050 9.118 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.256 -5.836 12.406 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.092 -4.689 11.073 1.00 0.00 H new ATOM 402 N LEU A 30 -0.277 -3.708 7.740 1.00 0.00 N ATOM 403 CA LEU A 30 -0.779 -2.345 7.741 1.00 0.00 C ATOM 404 C LEU A 30 -2.028 -2.184 6.868 1.00 0.00 C ATOM 405 O LEU A 30 -2.918 -1.425 7.228 1.00 0.00 O ATOM 406 CB LEU A 30 0.317 -1.368 7.320 1.00 0.00 C ATOM 407 CG LEU A 30 1.154 -0.805 8.470 1.00 0.00 C ATOM 408 CD1 LEU A 30 0.313 0.114 9.342 1.00 0.00 C ATOM 409 CD2 LEU A 30 1.747 -1.934 9.299 1.00 0.00 C ATOM 0 H LEU A 30 0.543 -3.860 7.152 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.079 -2.111 8.763 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.982 -1.871 6.618 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.143 -0.538 6.784 1.00 0.00 H new ATOM 0 HG LEU A 30 1.972 -0.222 8.048 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.925 0.505 10.155 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -0.064 0.942 8.741 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.526 -0.445 9.756 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.339 -1.516 10.113 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.943 -2.543 9.712 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.384 -2.553 8.668 1.00 0.00 H new ATOM 421 N TYR A 31 -2.124 -2.901 5.737 1.00 0.00 N ATOM 422 CA TYR A 31 -3.316 -2.788 4.892 1.00 0.00 C ATOM 423 C TYR A 31 -4.542 -3.067 5.738 1.00 0.00 C ATOM 424 O TYR A 31 -5.476 -2.290 5.721 1.00 0.00 O ATOM 425 CB TYR A 31 -3.279 -3.704 3.655 1.00 0.00 C ATOM 426 CG TYR A 31 -4.634 -4.213 3.209 1.00 0.00 C ATOM 427 CD1 TYR A 31 -5.407 -3.504 2.299 1.00 0.00 C ATOM 428 CD2 TYR A 31 -5.137 -5.410 3.704 1.00 0.00 C ATOM 429 CE1 TYR A 31 -6.644 -3.974 1.899 1.00 0.00 C ATOM 430 CE2 TYR A 31 -6.370 -5.885 3.307 1.00 0.00 C ATOM 431 CZ TYR A 31 -7.119 -5.164 2.406 1.00 0.00 C ATOM 432 OH TYR A 31 -8.350 -5.635 2.010 1.00 0.00 O ATOM 0 H TYR A 31 -1.411 -3.546 5.396 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.350 -1.772 4.499 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.820 -3.160 2.830 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.637 -4.558 3.870 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.037 -2.572 1.898 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.552 -5.979 4.412 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.236 -3.411 1.192 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.745 -6.818 3.701 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.988 -4.892 1.973 1.00 0.00 H new ATOM 442 N PRO A 32 -4.564 -4.139 6.544 1.00 0.00 N ATOM 443 CA PRO A 32 -5.713 -4.380 7.391 1.00 0.00 C ATOM 444 C PRO A 32 -5.974 -3.144 8.236 1.00 0.00 C ATOM 445 O PRO A 32 -7.121 -2.817 8.540 1.00 0.00 O ATOM 446 CB PRO A 32 -5.296 -5.551 8.283 1.00 0.00 C ATOM 447 CG PRO A 32 -4.150 -6.194 7.586 1.00 0.00 C ATOM 448 CD PRO A 32 -3.512 -5.142 6.717 1.00 0.00 C ATOM 0 HA PRO A 32 -6.621 -4.598 6.829 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.007 -5.205 9.275 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -6.118 -6.254 8.417 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.432 -6.586 8.306 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -4.489 -7.037 6.984 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -2.628 -4.715 7.191 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -3.193 -5.555 5.760 1.00 0.00 H new ATOM 456 N LEU A 33 -4.896 -2.427 8.578 1.00 0.00 N ATOM 457 CA LEU A 33 -5.037 -1.201 9.341 1.00 0.00 C ATOM 458 C LEU A 33 -5.498 -0.088 8.419 1.00 0.00 C ATOM 459 O LEU A 33 -6.440 0.645 8.719 1.00 0.00 O ATOM 460 CB LEU A 33 -3.711 -0.825 10.008 1.00 0.00 C ATOM 461 CG LEU A 33 -3.576 -1.259 11.469 1.00 0.00 C ATOM 462 CD1 LEU A 33 -4.746 -0.740 12.291 1.00 0.00 C ATOM 463 CD2 LEU A 33 -3.483 -2.774 11.567 1.00 0.00 C ATOM 0 H LEU A 33 -3.936 -2.677 8.339 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.778 -1.352 10.126 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.896 -1.268 9.436 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.588 0.257 9.953 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.658 -0.831 11.872 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.632 -1.059 13.327 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.767 0.349 12.247 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.678 -1.138 11.889 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.387 -3.066 12.613 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.383 -3.222 11.146 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.612 -3.122 11.012 1.00 0.00 H new ATOM 475 N VAL A 34 -4.827 0.005 7.271 1.00 0.00 N ATOM 476 CA VAL A 34 -5.162 0.994 6.273 1.00 0.00 C ATOM 477 C VAL A 34 -6.403 0.589 5.526 1.00 0.00 C ATOM 478 O VAL A 34 -7.345 1.370 5.415 1.00 0.00 O ATOM 479 CB VAL A 34 -3.986 1.233 5.345 1.00 0.00 C ATOM 480 CG1 VAL A 34 -4.381 2.173 4.219 1.00 0.00 C ATOM 481 CG2 VAL A 34 -2.843 1.797 6.178 1.00 0.00 C ATOM 0 H VAL A 34 -4.046 -0.600 7.018 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.378 1.940 6.769 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.667 0.301 4.877 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.526 2.334 3.562 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.199 1.734 3.648 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.702 3.127 4.637 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.981 1.980 5.536 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.157 2.733 6.640 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.572 1.082 6.955 1.00 0.00 H new ATOM 491 N ASP A 35 -6.407 -0.657 5.060 1.00 0.00 N ATOM 492 CA ASP A 35 -7.565 -1.222 4.358 1.00 0.00 C ATOM 493 C ASP A 35 -8.871 -0.572 4.833 1.00 0.00 C ATOM 494 O ASP A 35 -9.549 -1.098 5.716 1.00 0.00 O ATOM 495 CB ASP A 35 -7.649 -2.732 4.598 1.00 0.00 C ATOM 496 CG ASP A 35 -8.885 -3.360 3.979 1.00 0.00 C ATOM 497 OD1 ASP A 35 -9.089 -3.193 2.759 1.00 0.00 O ATOM 498 OD2 ASP A 35 -9.649 -4.017 4.717 1.00 0.00 O ATOM 0 H ASP A 35 -5.621 -1.300 5.154 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.433 -1.022 3.295 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.760 -3.210 4.187 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -7.648 -2.925 5.671 1.00 0.00 H new ATOM 571 N ASP A 40 -12.010 -5.854 -1.804 1.00 0.00 N ATOM 572 CA ASP A 40 -12.525 -5.635 -3.158 1.00 0.00 C ATOM 573 C ASP A 40 -11.844 -4.438 -3.816 1.00 0.00 C ATOM 574 O ASP A 40 -11.000 -4.599 -4.698 1.00 0.00 O ATOM 575 CB ASP A 40 -14.041 -5.425 -3.123 1.00 0.00 C ATOM 576 CG ASP A 40 -14.634 -5.250 -4.508 1.00 0.00 C ATOM 577 OD1 ASP A 40 -14.562 -6.205 -5.309 1.00 0.00 O ATOM 578 OD2 ASP A 40 -15.169 -4.157 -4.791 1.00 0.00 O ATOM 0 HA ASP A 40 -12.304 -6.522 -3.751 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.512 -6.278 -2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -14.269 -4.546 -2.520 1.00 0.00 H new ATOM 583 N GLN A 41 -12.195 -3.242 -3.365 1.00 0.00 N ATOM 584 CA GLN A 41 -11.596 -2.023 -3.890 1.00 0.00 C ATOM 585 C GLN A 41 -10.586 -1.468 -2.891 1.00 0.00 C ATOM 586 O GLN A 41 -9.673 -0.728 -3.256 1.00 0.00 O ATOM 587 CB GLN A 41 -12.671 -0.976 -4.183 1.00 0.00 C ATOM 588 CG GLN A 41 -13.449 -0.538 -2.952 1.00 0.00 C ATOM 589 CD GLN A 41 -14.892 -0.196 -3.266 1.00 0.00 C ATOM 590 OE1 GLN A 41 -15.322 0.945 -3.100 1.00 0.00 O ATOM 591 NE2 GLN A 41 -15.649 -1.187 -3.723 1.00 0.00 N ATOM 0 H GLN A 41 -12.892 -3.090 -2.636 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.084 -2.262 -4.822 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -12.201 -0.102 -4.635 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.368 -1.379 -4.918 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -13.422 -1.334 -2.207 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -12.962 0.330 -2.509 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -15.251 -2.118 -3.845 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -16.628 -1.017 -3.952 1.00 0.00 H new ATOM 600 N ALA A 42 -10.762 -1.842 -1.626 1.00 0.00 N ATOM 601 CA ALA A 42 -9.875 -1.397 -0.560 1.00 0.00 C ATOM 602 C ALA A 42 -8.461 -1.924 -0.763 1.00 0.00 C ATOM 603 O ALA A 42 -7.484 -1.193 -0.600 1.00 0.00 O ATOM 604 CB ALA A 42 -10.418 -1.844 0.783 1.00 0.00 C ATOM 0 H ALA A 42 -11.516 -2.455 -1.315 1.00 0.00 H new ATOM 0 HA ALA A 42 -9.831 -0.308 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -9.750 -1.508 1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.408 -1.414 0.936 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.487 -2.932 0.804 1.00 0.00 H new ATOM 610 N ALA A 43 -8.362 -3.198 -1.124 1.00 0.00 N ATOM 611 CA ALA A 43 -7.070 -3.828 -1.354 1.00 0.00 C ATOM 612 C ALA A 43 -6.342 -3.165 -2.507 1.00 0.00 C ATOM 613 O ALA A 43 -5.113 -3.103 -2.525 1.00 0.00 O ATOM 614 CB ALA A 43 -7.243 -5.314 -1.628 1.00 0.00 C ATOM 0 H ALA A 43 -9.163 -3.814 -1.264 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.470 -3.705 -0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.267 -5.769 -1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.721 -5.789 -0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.866 -5.451 -2.512 1.00 0.00 H new ATOM 620 N LYS A 44 -7.102 -2.683 -3.480 1.00 0.00 N ATOM 621 CA LYS A 44 -6.510 -2.045 -4.640 1.00 0.00 C ATOM 622 C LYS A 44 -5.894 -0.692 -4.295 1.00 0.00 C ATOM 623 O LYS A 44 -4.762 -0.422 -4.657 1.00 0.00 O ATOM 624 CB LYS A 44 -7.561 -1.868 -5.738 1.00 0.00 C ATOM 625 CG LYS A 44 -8.017 -3.177 -6.361 1.00 0.00 C ATOM 626 CD LYS A 44 -7.357 -3.413 -7.710 1.00 0.00 C ATOM 627 CE LYS A 44 -7.690 -4.790 -8.259 1.00 0.00 C ATOM 628 NZ LYS A 44 -6.660 -5.800 -7.888 1.00 0.00 N ATOM 0 H LYS A 44 -8.121 -2.722 -3.487 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.711 -2.695 -4.996 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.426 -1.353 -5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.154 -1.226 -6.519 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.780 -4.002 -5.690 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.100 -3.165 -6.482 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.685 -2.650 -8.415 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.276 -3.311 -7.610 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.662 -5.107 -7.880 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.773 -4.738 -9.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.102 -6.739 -7.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.914 -5.817 -8.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.244 -5.550 -6.968 1.00 0.00 H new ATOM 642 N VAL A 45 -6.634 0.175 -3.620 1.00 0.00 N ATOM 643 CA VAL A 45 -6.101 1.490 -3.290 1.00 0.00 C ATOM 644 C VAL A 45 -5.020 1.470 -2.199 1.00 0.00 C ATOM 645 O VAL A 45 -3.960 2.074 -2.364 1.00 0.00 O ATOM 646 CB VAL A 45 -7.236 2.453 -2.861 1.00 0.00 C ATOM 647 CG1 VAL A 45 -8.411 2.338 -3.813 1.00 0.00 C ATOM 648 CG2 VAL A 45 -7.693 2.183 -1.433 1.00 0.00 C ATOM 0 H VAL A 45 -7.585 -0.001 -3.296 1.00 0.00 H new ATOM 0 HA VAL A 45 -5.626 1.844 -4.205 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.839 3.468 -2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -9.201 3.020 -3.500 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -8.088 2.595 -4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -8.789 1.316 -3.803 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -8.490 2.878 -1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -8.063 1.161 -1.357 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -6.853 2.317 -0.751 1.00 0.00 H new ATOM 658 N THR A 46 -5.306 0.825 -1.068 1.00 0.00 N ATOM 659 CA THR A 46 -4.362 0.806 0.050 1.00 0.00 C ATOM 660 C THR A 46 -3.115 -0.039 -0.184 1.00 0.00 C ATOM 661 O THR A 46 -1.992 0.432 -0.005 1.00 0.00 O ATOM 662 CB THR A 46 -5.097 0.280 1.290 1.00 0.00 C ATOM 663 OG1 THR A 46 -6.010 1.247 1.774 1.00 0.00 O ATOM 664 CG2 THR A 46 -4.185 -0.102 2.440 1.00 0.00 C ATOM 0 H THR A 46 -6.173 0.314 -0.902 1.00 0.00 H new ATOM 0 HA THR A 46 -4.008 1.829 0.177 1.00 0.00 H new ATOM 0 HB THR A 46 -5.604 -0.623 0.949 1.00 0.00 H new ATOM 0 HG1 THR A 46 -6.682 0.809 2.337 1.00 0.00 H new ATOM 0 HG21 THR A 46 -4.785 -0.463 3.275 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.502 -0.888 2.117 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.612 0.770 2.755 1.00 0.00 H new ATOM 672 N GLY A 47 -3.319 -1.294 -0.542 1.00 0.00 N ATOM 673 CA GLY A 47 -2.201 -2.191 -0.743 1.00 0.00 C ATOM 674 C GLY A 47 -1.448 -2.031 -2.065 1.00 0.00 C ATOM 675 O GLY A 47 -0.258 -2.333 -2.131 1.00 0.00 O ATOM 0 H GLY A 47 -4.238 -1.709 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.495 -2.050 0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.565 -3.216 -0.676 1.00 0.00 H new ATOM 679 N MET A 48 -2.126 -1.589 -3.129 1.00 0.00 N ATOM 680 CA MET A 48 -1.468 -1.440 -4.435 1.00 0.00 C ATOM 681 C MET A 48 -0.400 -0.360 -4.399 1.00 0.00 C ATOM 682 O MET A 48 0.723 -0.566 -4.858 1.00 0.00 O ATOM 683 CB MET A 48 -2.478 -1.113 -5.533 1.00 0.00 C ATOM 684 CG MET A 48 -3.366 -2.289 -5.914 1.00 0.00 C ATOM 685 SD MET A 48 -2.669 -3.280 -7.249 1.00 0.00 S ATOM 686 CE MET A 48 -3.822 -4.650 -7.292 1.00 0.00 C ATOM 0 H MET A 48 -3.113 -1.332 -3.116 1.00 0.00 H new ATOM 0 HA MET A 48 -0.996 -2.397 -4.659 1.00 0.00 H new ATOM 0 HB2 MET A 48 -3.106 -0.286 -5.202 1.00 0.00 H new ATOM 0 HB3 MET A 48 -1.942 -0.772 -6.418 1.00 0.00 H new ATOM 0 HG2 MET A 48 -3.520 -2.921 -5.040 1.00 0.00 H new ATOM 0 HG3 MET A 48 -4.345 -1.917 -6.215 1.00 0.00 H new ATOM 0 HE1 MET A 48 -3.271 -5.590 -7.275 1.00 0.00 H new ATOM 0 HE2 MET A 48 -4.480 -4.599 -6.424 1.00 0.00 H new ATOM 0 HE3 MET A 48 -4.418 -4.595 -8.203 1.00 0.00 H new ATOM 696 N LEU A 49 -0.754 0.791 -3.845 1.00 0.00 N ATOM 697 CA LEU A 49 0.178 1.904 -3.742 1.00 0.00 C ATOM 698 C LEU A 49 1.423 1.502 -2.965 1.00 0.00 C ATOM 699 O LEU A 49 2.442 2.192 -3.005 1.00 0.00 O ATOM 700 CB LEU A 49 -0.487 3.115 -3.085 1.00 0.00 C ATOM 701 CG LEU A 49 -1.236 4.051 -4.041 1.00 0.00 C ATOM 702 CD1 LEU A 49 -0.484 4.214 -5.355 1.00 0.00 C ATOM 703 CD2 LEU A 49 -2.643 3.534 -4.292 1.00 0.00 C ATOM 0 H LEU A 49 -1.680 0.978 -3.460 1.00 0.00 H new ATOM 0 HA LEU A 49 0.477 2.180 -4.753 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.187 2.759 -2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.278 3.691 -2.564 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.302 5.032 -3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.040 4.883 -6.012 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.503 4.634 -5.160 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.376 3.242 -5.835 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.163 4.209 -4.972 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -2.592 2.540 -4.736 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -3.185 3.482 -3.348 1.00 0.00 H new ATOM 715 N LEU A 50 1.327 0.395 -2.241 1.00 0.00 N ATOM 716 CA LEU A 50 2.432 -0.086 -1.438 1.00 0.00 C ATOM 717 C LEU A 50 3.701 -0.274 -2.274 1.00 0.00 C ATOM 718 O LEU A 50 4.810 -0.269 -1.741 1.00 0.00 O ATOM 719 CB LEU A 50 2.044 -1.397 -0.776 1.00 0.00 C ATOM 720 CG LEU A 50 0.857 -1.286 0.170 1.00 0.00 C ATOM 721 CD1 LEU A 50 0.622 -2.597 0.905 1.00 0.00 C ATOM 722 CD2 LEU A 50 1.087 -0.153 1.154 1.00 0.00 C ATOM 0 H LEU A 50 0.490 -0.186 -2.197 1.00 0.00 H new ATOM 0 HA LEU A 50 2.649 0.663 -0.676 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.811 -2.128 -1.550 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.901 -1.781 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.036 -1.069 -0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.232 -2.491 1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.420 -3.388 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.509 -2.853 1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.234 -0.078 1.829 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.990 -0.350 1.731 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.202 0.784 0.609 1.00 0.00 H new ATOM 734 N GLU A 51 3.540 -0.422 -3.587 1.00 0.00 N ATOM 735 CA GLU A 51 4.690 -0.588 -4.475 1.00 0.00 C ATOM 736 C GLU A 51 4.685 0.452 -5.595 1.00 0.00 C ATOM 737 O GLU A 51 5.716 0.702 -6.219 1.00 0.00 O ATOM 738 CB GLU A 51 4.738 -1.999 -5.072 1.00 0.00 C ATOM 739 CG GLU A 51 3.391 -2.535 -5.523 1.00 0.00 C ATOM 740 CD GLU A 51 3.103 -2.237 -6.981 1.00 0.00 C ATOM 741 OE1 GLU A 51 3.135 -1.048 -7.362 1.00 0.00 O ATOM 742 OE2 GLU A 51 2.845 -3.193 -7.742 1.00 0.00 O ATOM 0 H GLU A 51 2.635 -0.431 -4.057 1.00 0.00 H new ATOM 0 HA GLU A 51 5.583 -0.439 -3.868 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.418 -1.997 -5.924 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.157 -2.680 -4.331 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.361 -3.613 -5.364 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.606 -2.100 -4.905 1.00 0.00 H new ATOM 749 N MET A 52 3.529 1.062 -5.845 1.00 0.00 N ATOM 750 CA MET A 52 3.417 2.076 -6.887 1.00 0.00 C ATOM 751 C MET A 52 4.354 3.243 -6.598 1.00 0.00 C ATOM 752 O MET A 52 5.346 3.442 -7.299 1.00 0.00 O ATOM 753 CB MET A 52 1.975 2.574 -6.996 1.00 0.00 C ATOM 754 CG MET A 52 0.981 1.482 -7.358 1.00 0.00 C ATOM 755 SD MET A 52 1.095 0.984 -9.087 1.00 0.00 S ATOM 756 CE MET A 52 0.428 2.433 -9.902 1.00 0.00 C ATOM 0 H MET A 52 2.662 0.872 -5.343 1.00 0.00 H new ATOM 0 HA MET A 52 3.704 1.625 -7.837 1.00 0.00 H new ATOM 0 HB2 MET A 52 1.681 3.021 -6.047 1.00 0.00 H new ATOM 0 HB3 MET A 52 1.927 3.362 -7.748 1.00 0.00 H new ATOM 0 HG2 MET A 52 1.153 0.614 -6.722 1.00 0.00 H new ATOM 0 HG3 MET A 52 -0.030 1.833 -7.151 1.00 0.00 H new ATOM 0 HE1 MET A 52 0.118 2.171 -10.914 1.00 0.00 H new ATOM 0 HE2 MET A 52 -0.432 2.802 -9.343 1.00 0.00 H new ATOM 0 HE3 MET A 52 1.192 3.209 -9.946 1.00 0.00 H new ATOM 766 N ASP A 53 4.038 4.011 -5.558 1.00 0.00 N ATOM 767 CA ASP A 53 4.865 5.153 -5.178 1.00 0.00 C ATOM 768 C ASP A 53 5.375 5.004 -3.748 1.00 0.00 C ATOM 769 O ASP A 53 4.620 4.648 -2.845 1.00 0.00 O ATOM 770 CB ASP A 53 4.075 6.454 -5.318 1.00 0.00 C ATOM 771 CG ASP A 53 4.262 7.102 -6.676 1.00 0.00 C ATOM 772 OD1 ASP A 53 3.726 6.566 -7.668 1.00 0.00 O ATOM 773 OD2 ASP A 53 4.944 8.146 -6.746 1.00 0.00 O ATOM 0 H ASP A 53 3.220 3.865 -4.966 1.00 0.00 H new ATOM 0 HA ASP A 53 5.723 5.186 -5.849 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.016 6.252 -5.158 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.387 7.151 -4.540 1.00 0.00 H new ATOM 778 N GLN A 54 6.662 5.280 -3.553 1.00 0.00 N ATOM 779 CA GLN A 54 7.280 5.177 -2.233 1.00 0.00 C ATOM 780 C GLN A 54 6.581 6.094 -1.234 1.00 0.00 C ATOM 781 O GLN A 54 6.369 5.728 -0.078 1.00 0.00 O ATOM 782 CB GLN A 54 8.767 5.528 -2.314 1.00 0.00 C ATOM 783 CG GLN A 54 9.643 4.678 -1.408 1.00 0.00 C ATOM 784 CD GLN A 54 11.104 5.078 -1.468 1.00 0.00 C ATOM 785 OE1 GLN A 54 11.443 6.256 -1.348 1.00 0.00 O ATOM 786 NE2 GLN A 54 11.979 4.097 -1.657 1.00 0.00 N ATOM 0 H GLN A 54 7.298 5.577 -4.293 1.00 0.00 H new ATOM 0 HA GLN A 54 7.176 4.148 -1.889 1.00 0.00 H new ATOM 0 HB2 GLN A 54 9.104 5.412 -3.344 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.899 6.578 -2.052 1.00 0.00 H new ATOM 0 HG2 GLN A 54 9.288 4.764 -0.381 1.00 0.00 H new ATOM 0 HG3 GLN A 54 9.545 3.630 -1.692 1.00 0.00 H new ATOM 0 HE21 GLN A 54 11.654 3.135 -1.751 1.00 0.00 H new ATOM 0 HE22 GLN A 54 12.976 4.306 -1.708 1.00 0.00 H new ATOM 795 N THR A 55 6.216 7.283 -1.691 1.00 0.00 N ATOM 796 CA THR A 55 5.527 8.245 -0.847 1.00 0.00 C ATOM 797 C THR A 55 4.112 7.762 -0.554 1.00 0.00 C ATOM 798 O THR A 55 3.598 7.945 0.549 1.00 0.00 O ATOM 799 CB THR A 55 5.493 9.622 -1.516 1.00 0.00 C ATOM 800 OG1 THR A 55 4.568 10.473 -0.864 1.00 0.00 O ATOM 801 CG2 THR A 55 5.116 9.574 -2.982 1.00 0.00 C ATOM 0 H THR A 55 6.387 7.604 -2.644 1.00 0.00 H new ATOM 0 HA THR A 55 6.070 8.336 0.093 1.00 0.00 H new ATOM 0 HB THR A 55 6.511 10.004 -1.434 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.562 11.348 -1.305 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.112 10.585 -3.390 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.841 8.967 -3.524 1.00 0.00 H new ATOM 0 HG23 THR A 55 4.124 9.136 -3.088 1.00 0.00 H new ATOM 809 N GLU A 56 3.489 7.140 -1.553 1.00 0.00 N ATOM 810 CA GLU A 56 2.134 6.627 -1.402 1.00 0.00 C ATOM 811 C GLU A 56 2.112 5.395 -0.502 1.00 0.00 C ATOM 812 O GLU A 56 1.258 5.282 0.368 1.00 0.00 O ATOM 813 CB GLU A 56 1.521 6.297 -2.764 1.00 0.00 C ATOM 814 CG GLU A 56 0.901 7.499 -3.456 1.00 0.00 C ATOM 815 CD GLU A 56 1.935 8.510 -3.911 1.00 0.00 C ATOM 816 OE1 GLU A 56 2.399 9.305 -3.066 1.00 0.00 O ATOM 817 OE2 GLU A 56 2.279 8.509 -5.111 1.00 0.00 O ATOM 0 H GLU A 56 3.902 6.981 -2.472 1.00 0.00 H new ATOM 0 HA GLU A 56 1.535 7.407 -0.932 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.292 5.875 -3.408 1.00 0.00 H new ATOM 0 HB3 GLU A 56 0.758 5.529 -2.634 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.326 7.160 -4.318 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.200 7.983 -2.776 1.00 0.00 H new ATOM 824 N VAL A 57 3.057 4.475 -0.697 1.00 0.00 N ATOM 825 CA VAL A 57 3.109 3.272 0.134 1.00 0.00 C ATOM 826 C VAL A 57 3.227 3.662 1.600 1.00 0.00 C ATOM 827 O VAL A 57 2.516 3.138 2.457 1.00 0.00 O ATOM 828 CB VAL A 57 4.300 2.352 -0.236 1.00 0.00 C ATOM 829 CG1 VAL A 57 5.594 3.143 -0.296 1.00 0.00 C ATOM 830 CG2 VAL A 57 4.428 1.197 0.756 1.00 0.00 C ATOM 0 H VAL A 57 3.784 4.537 -1.409 1.00 0.00 H new ATOM 0 HA VAL A 57 2.186 2.720 -0.044 1.00 0.00 H new ATOM 0 HB VAL A 57 4.105 1.934 -1.224 1.00 0.00 H new ATOM 0 HG11 VAL A 57 6.416 2.477 -0.557 1.00 0.00 H new ATOM 0 HG12 VAL A 57 5.507 3.925 -1.050 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.789 3.596 0.676 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.271 0.567 0.474 1.00 0.00 H new ATOM 0 HG22 VAL A 57 4.591 1.594 1.758 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.513 0.605 0.745 1.00 0.00 H new ATOM 840 N LEU A 58 4.125 4.594 1.870 1.00 0.00 N ATOM 841 CA LEU A 58 4.343 5.076 3.220 1.00 0.00 C ATOM 842 C LEU A 58 3.097 5.790 3.740 1.00 0.00 C ATOM 843 O LEU A 58 2.663 5.567 4.868 1.00 0.00 O ATOM 844 CB LEU A 58 5.554 6.020 3.234 1.00 0.00 C ATOM 845 CG LEU A 58 5.588 7.041 4.376 1.00 0.00 C ATOM 846 CD1 LEU A 58 5.672 6.335 5.720 1.00 0.00 C ATOM 847 CD2 LEU A 58 6.758 7.997 4.199 1.00 0.00 C ATOM 0 H LEU A 58 4.718 5.033 1.166 1.00 0.00 H new ATOM 0 HA LEU A 58 4.543 4.229 3.877 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.461 5.417 3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.581 6.560 2.288 1.00 0.00 H new ATOM 0 HG LEU A 58 4.664 7.619 4.350 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.695 7.076 6.519 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.802 5.691 5.848 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.579 5.732 5.758 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.768 8.716 5.018 1.00 0.00 H new ATOM 0 HD22 LEU A 58 7.691 7.434 4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.654 8.527 3.252 1.00 0.00 H new ATOM 859 N HIS A 59 2.545 6.662 2.905 1.00 0.00 N ATOM 860 CA HIS A 59 1.362 7.441 3.257 1.00 0.00 C ATOM 861 C HIS A 59 0.079 6.607 3.324 1.00 0.00 C ATOM 862 O HIS A 59 -0.706 6.746 4.262 1.00 0.00 O ATOM 863 CB HIS A 59 1.176 8.580 2.252 1.00 0.00 C ATOM 864 CG HIS A 59 1.946 9.816 2.598 1.00 0.00 C ATOM 865 ND1 HIS A 59 2.932 9.844 3.560 1.00 0.00 N ATOM 866 CD2 HIS A 59 1.873 11.074 2.102 1.00 0.00 C ATOM 867 CE1 HIS A 59 3.432 11.064 3.644 1.00 0.00 C ATOM 868 NE2 HIS A 59 2.807 11.829 2.769 1.00 0.00 N ATOM 0 H HIS A 59 2.902 6.849 1.968 1.00 0.00 H new ATOM 0 HA HIS A 59 1.536 7.833 4.259 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.483 8.236 1.264 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.116 8.828 2.188 1.00 0.00 H new ATOM 0 HD2 HIS A 59 1.205 11.419 1.327 1.00 0.00 H new ATOM 0 HE1 HIS A 59 4.218 11.381 4.314 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.988 12.821 2.613 1.00 0.00 H new ATOM 876 N LEU A 60 -0.166 5.792 2.299 1.00 0.00 N ATOM 877 CA LEU A 60 -1.400 5.007 2.232 1.00 0.00 C ATOM 878 C LEU A 60 -1.501 3.935 3.312 1.00 0.00 C ATOM 879 O LEU A 60 -2.547 3.796 3.926 1.00 0.00 O ATOM 880 CB LEU A 60 -1.530 4.341 0.857 1.00 0.00 C ATOM 881 CG LEU A 60 -2.309 5.141 -0.189 1.00 0.00 C ATOM 882 CD1 LEU A 60 -3.765 5.294 0.228 1.00 0.00 C ATOM 883 CD2 LEU A 60 -1.665 6.503 -0.413 1.00 0.00 C ATOM 0 H LEU A 60 0.466 5.658 1.510 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.213 5.713 2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.530 4.147 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -2.015 3.374 0.985 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.281 4.593 -1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.302 5.866 -0.529 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.220 4.309 0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.817 5.817 1.183 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.234 7.056 -1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.658 7.061 0.524 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.641 6.368 -0.763 1.00 0.00 H new ATOM 895 N LEU A 61 -0.429 3.188 3.554 1.00 0.00 N ATOM 896 CA LEU A 61 -0.458 2.134 4.571 1.00 0.00 C ATOM 897 C LEU A 61 0.011 2.659 5.926 1.00 0.00 C ATOM 898 O LEU A 61 0.673 1.948 6.681 1.00 0.00 O ATOM 899 CB LEU A 61 0.397 0.948 4.134 1.00 0.00 C ATOM 900 CG LEU A 61 -0.267 -0.427 4.317 1.00 0.00 C ATOM 901 CD1 LEU A 61 -1.371 -0.660 3.285 1.00 0.00 C ATOM 902 CD2 LEU A 61 0.778 -1.524 4.259 1.00 0.00 C ATOM 0 H LEU A 61 0.462 3.288 3.068 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.490 1.801 4.679 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.657 1.073 3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 61 1.330 0.963 4.697 1.00 0.00 H new ATOM 0 HG LEU A 61 -0.738 -0.448 5.300 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -1.817 -1.641 3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.137 0.109 3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.947 -0.614 2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 61 0.296 -2.493 4.390 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.281 -1.496 3.292 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.509 -1.372 5.053 1.00 0.00 H new ATOM 914 N GLU A 62 -0.340 3.910 6.230 1.00 0.00 N ATOM 915 CA GLU A 62 0.045 4.525 7.498 1.00 0.00 C ATOM 916 C GLU A 62 -0.912 5.652 7.885 1.00 0.00 C ATOM 917 O GLU A 62 -1.316 5.759 9.043 1.00 0.00 O ATOM 918 CB GLU A 62 1.471 5.076 7.421 1.00 0.00 C ATOM 919 CG GLU A 62 2.527 4.022 7.129 1.00 0.00 C ATOM 920 CD GLU A 62 2.644 2.991 8.235 1.00 0.00 C ATOM 921 OE1 GLU A 62 2.455 3.361 9.413 1.00 0.00 O ATOM 922 OE2 GLU A 62 2.926 1.815 7.923 1.00 0.00 O ATOM 0 H GLU A 62 -0.888 4.514 5.617 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.003 3.748 8.261 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.512 5.841 6.646 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.712 5.565 8.365 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.284 3.519 6.193 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.492 4.509 6.988 1.00 0.00 H new ATOM 929 N SER A 63 -1.260 6.504 6.920 1.00 0.00 N ATOM 930 CA SER A 63 -2.153 7.628 7.186 1.00 0.00 C ATOM 931 C SER A 63 -3.508 7.448 6.505 1.00 0.00 C ATOM 932 O SER A 63 -3.606 6.820 5.451 1.00 0.00 O ATOM 933 CB SER A 63 -1.510 8.932 6.713 1.00 0.00 C ATOM 934 OG SER A 63 -0.128 8.963 7.026 1.00 0.00 O ATOM 0 H SER A 63 -0.939 6.437 5.954 1.00 0.00 H new ATOM 0 HA SER A 63 -2.319 7.668 8.262 1.00 0.00 H new ATOM 0 HB2 SER A 63 -1.645 9.038 5.637 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.011 9.779 7.182 1.00 0.00 H new ATOM 0 HG SER A 63 0.260 9.806 6.711 1.00 0.00 H new ATOM 940 N PRO A 64 -4.574 8.014 7.100 1.00 0.00 N ATOM 941 CA PRO A 64 -5.926 7.930 6.547 1.00 0.00 C ATOM 942 C PRO A 64 -6.122 8.890 5.379 1.00 0.00 C ATOM 943 O PRO A 64 -6.669 8.518 4.341 1.00 0.00 O ATOM 944 CB PRO A 64 -6.810 8.329 7.727 1.00 0.00 C ATOM 945 CG PRO A 64 -5.964 9.251 8.536 1.00 0.00 C ATOM 946 CD PRO A 64 -4.539 8.791 8.356 1.00 0.00 C ATOM 0 HA PRO A 64 -6.152 6.942 6.146 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -7.722 8.821 7.390 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -7.113 7.458 8.307 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -6.084 10.282 8.202 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -6.252 9.221 9.587 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -3.852 9.635 8.285 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -4.207 8.180 9.195 1.00 0.00 H new ATOM 954 N ASP A 65 -5.659 10.126 5.553 1.00 0.00 N ATOM 955 CA ASP A 65 -5.768 11.142 4.510 1.00 0.00 C ATOM 956 C ASP A 65 -5.141 10.640 3.213 1.00 0.00 C ATOM 957 O ASP A 65 -5.525 11.048 2.116 1.00 0.00 O ATOM 958 CB ASP A 65 -5.086 12.436 4.965 1.00 0.00 C ATOM 959 CG ASP A 65 -3.575 12.393 4.819 1.00 0.00 C ATOM 960 OD1 ASP A 65 -2.963 11.404 5.275 1.00 0.00 O ATOM 961 OD2 ASP A 65 -3.007 13.347 4.249 1.00 0.00 O ATOM 0 H ASP A 65 -5.204 10.448 6.408 1.00 0.00 H new ATOM 0 HA ASP A 65 -6.823 11.346 4.327 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -5.478 13.271 4.384 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -5.340 12.627 6.008 1.00 0.00 H new ATOM 966 N ALA A 66 -4.176 9.742 3.360 1.00 0.00 N ATOM 967 CA ALA A 66 -3.482 9.160 2.222 1.00 0.00 C ATOM 968 C ALA A 66 -4.448 8.357 1.357 1.00 0.00 C ATOM 969 O ALA A 66 -4.319 8.312 0.134 1.00 0.00 O ATOM 970 CB ALA A 66 -2.344 8.275 2.706 1.00 0.00 C ATOM 0 H ALA A 66 -3.855 9.399 4.265 1.00 0.00 H new ATOM 0 HA ALA A 66 -3.070 9.966 1.615 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.829 7.843 1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.642 8.871 3.288 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.745 7.476 3.329 1.00 0.00 H new ATOM 976 N LEU A 67 -5.412 7.718 2.012 1.00 0.00 N ATOM 977 CA LEU A 67 -6.406 6.901 1.328 1.00 0.00 C ATOM 978 C LEU A 67 -7.265 7.720 0.370 1.00 0.00 C ATOM 979 O LEU A 67 -7.507 7.307 -0.762 1.00 0.00 O ATOM 980 CB LEU A 67 -7.300 6.220 2.363 1.00 0.00 C ATOM 981 CG LEU A 67 -6.561 5.359 3.389 1.00 0.00 C ATOM 982 CD1 LEU A 67 -7.548 4.688 4.334 1.00 0.00 C ATOM 983 CD2 LEU A 67 -5.693 4.323 2.689 1.00 0.00 C ATOM 0 H LEU A 67 -5.525 7.752 3.025 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.874 6.157 0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.865 6.986 2.894 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -8.024 5.595 1.840 1.00 0.00 H new ATOM 0 HG LEU A 67 -5.911 6.006 3.979 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -7.004 4.080 5.057 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -8.123 5.450 4.861 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -8.225 4.053 3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -5.175 3.719 3.434 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -6.321 3.679 2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.961 4.828 2.058 1.00 0.00 H new ATOM 995 N LYS A 68 -7.729 8.874 0.827 1.00 0.00 N ATOM 996 CA LYS A 68 -8.578 9.736 0.010 1.00 0.00 C ATOM 997 C LYS A 68 -7.925 10.064 -1.329 1.00 0.00 C ATOM 998 O LYS A 68 -8.604 10.201 -2.346 1.00 0.00 O ATOM 999 CB LYS A 68 -8.892 11.025 0.761 1.00 0.00 C ATOM 1000 CG LYS A 68 -9.527 10.799 2.124 1.00 0.00 C ATOM 1001 CD LYS A 68 -10.156 12.073 2.664 1.00 0.00 C ATOM 1002 CE LYS A 68 -10.044 12.151 4.178 1.00 0.00 C ATOM 1003 NZ LYS A 68 -10.526 13.458 4.704 1.00 0.00 N ATOM 0 H LYS A 68 -7.533 9.237 1.760 1.00 0.00 H new ATOM 0 HA LYS A 68 -9.503 9.195 -0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -7.971 11.594 0.889 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -9.562 11.635 0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -10.287 10.021 2.048 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -8.772 10.440 2.823 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -9.668 12.939 2.217 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -11.206 12.113 2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -10.622 11.344 4.627 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -9.005 12.002 4.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -10.433 13.471 5.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -9.958 14.227 4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -11.524 13.590 4.444 1.00 0.00 H new ATOM 1017 N ALA A 69 -6.610 10.212 -1.314 1.00 0.00 N ATOM 1018 CA ALA A 69 -5.856 10.554 -2.514 1.00 0.00 C ATOM 1019 C ALA A 69 -5.878 9.458 -3.576 1.00 0.00 C ATOM 1020 O ALA A 69 -6.189 9.712 -4.741 1.00 0.00 O ATOM 1021 CB ALA A 69 -4.421 10.776 -2.117 1.00 0.00 C ATOM 0 H ALA A 69 -6.037 10.100 -0.478 1.00 0.00 H new ATOM 0 HA ALA A 69 -6.321 11.441 -2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -3.835 11.034 -2.999 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -4.365 11.590 -1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -4.022 9.865 -1.670 1.00 0.00 H new ATOM 1027 N LYS A 70 -5.516 8.247 -3.172 1.00 0.00 N ATOM 1028 CA LYS A 70 -5.457 7.118 -4.092 1.00 0.00 C ATOM 1029 C LYS A 70 -6.829 6.532 -4.355 1.00 0.00 C ATOM 1030 O LYS A 70 -7.127 6.100 -5.466 1.00 0.00 O ATOM 1031 CB LYS A 70 -4.536 6.031 -3.542 1.00 0.00 C ATOM 1032 CG LYS A 70 -3.244 6.566 -2.946 1.00 0.00 C ATOM 1033 CD LYS A 70 -2.544 7.536 -3.890 1.00 0.00 C ATOM 1034 CE LYS A 70 -2.300 6.916 -5.258 1.00 0.00 C ATOM 1035 NZ LYS A 70 -3.094 7.587 -6.324 1.00 0.00 N ATOM 0 H LYS A 70 -5.258 8.021 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 70 -5.061 7.492 -5.036 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -5.071 5.466 -2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.294 5.333 -4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -3.459 7.068 -2.003 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -2.577 5.734 -2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.149 8.436 -4.001 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -1.593 7.844 -3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.239 6.980 -5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -2.556 5.857 -5.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.892 6.979 -6.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.456 8.495 -5.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -2.489 7.757 -7.153 1.00 0.00 H new ATOM 1049 N VAL A 71 -7.652 6.496 -3.323 1.00 0.00 N ATOM 1050 CA VAL A 71 -8.990 5.926 -3.455 1.00 0.00 C ATOM 1051 C VAL A 71 -9.791 6.624 -4.549 1.00 0.00 C ATOM 1052 O VAL A 71 -10.408 5.970 -5.387 1.00 0.00 O ATOM 1053 CB VAL A 71 -9.784 5.972 -2.134 1.00 0.00 C ATOM 1054 CG1 VAL A 71 -9.057 5.203 -1.043 1.00 0.00 C ATOM 1055 CG2 VAL A 71 -10.049 7.408 -1.709 1.00 0.00 C ATOM 0 H VAL A 71 -7.426 6.849 -2.393 1.00 0.00 H new ATOM 0 HA VAL A 71 -8.842 4.881 -3.728 1.00 0.00 H new ATOM 0 HB VAL A 71 -10.748 5.491 -2.299 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -9.634 5.248 -0.120 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.940 4.163 -1.347 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -8.075 5.646 -0.879 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.610 7.413 -0.775 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -9.101 7.926 -1.565 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -10.626 7.916 -2.482 1.00 0.00 H new ATOM 1065 N ALA A 72 -9.779 7.952 -4.543 1.00 0.00 N ATOM 1066 CA ALA A 72 -10.511 8.720 -5.543 1.00 0.00 C ATOM 1067 C ALA A 72 -10.041 8.379 -6.954 1.00 0.00 C ATOM 1068 O ALA A 72 -10.853 8.167 -7.855 1.00 0.00 O ATOM 1069 CB ALA A 72 -10.357 10.210 -5.278 1.00 0.00 C ATOM 0 H ALA A 72 -9.273 8.517 -3.861 1.00 0.00 H new ATOM 0 HA ALA A 72 -11.566 8.455 -5.468 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -10.908 10.772 -6.032 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -10.750 10.446 -4.289 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -9.302 10.480 -5.323 1.00 0.00 H new ATOM 1075 N GLU A 73 -8.726 8.333 -7.139 1.00 0.00 N ATOM 1076 CA GLU A 73 -8.145 8.024 -8.441 1.00 0.00 C ATOM 1077 C GLU A 73 -8.304 6.545 -8.793 1.00 0.00 C ATOM 1078 O GLU A 73 -8.748 6.202 -9.889 1.00 0.00 O ATOM 1079 CB GLU A 73 -6.664 8.406 -8.462 1.00 0.00 C ATOM 1080 CG GLU A 73 -6.395 9.821 -7.977 1.00 0.00 C ATOM 1081 CD GLU A 73 -6.746 10.869 -9.015 1.00 0.00 C ATOM 1082 OE1 GLU A 73 -7.947 11.025 -9.320 1.00 0.00 O ATOM 1083 OE2 GLU A 73 -5.819 11.534 -9.524 1.00 0.00 O ATOM 0 H GLU A 73 -8.041 8.506 -6.403 1.00 0.00 H new ATOM 0 HA GLU A 73 -8.682 8.607 -9.189 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -6.108 7.705 -7.840 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -6.284 8.301 -9.478 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -6.971 10.006 -7.070 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -5.342 9.916 -7.711 1.00 0.00 H new ATOM 1090 N ALA A 74 -7.923 5.673 -7.863 1.00 0.00 N ATOM 1091 CA ALA A 74 -8.006 4.232 -8.082 1.00 0.00 C ATOM 1092 C ALA A 74 -9.450 3.758 -8.229 1.00 0.00 C ATOM 1093 O ALA A 74 -9.787 3.072 -9.192 1.00 0.00 O ATOM 1094 CB ALA A 74 -7.314 3.482 -6.951 1.00 0.00 C ATOM 0 H ALA A 74 -7.554 5.939 -6.950 1.00 0.00 H new ATOM 0 HA ALA A 74 -7.494 4.015 -9.020 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -7.385 2.409 -7.129 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -6.265 3.774 -6.909 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -7.797 3.725 -6.004 1.00 0.00 H new ATOM 1100 N MET A 75 -10.299 4.119 -7.272 1.00 0.00 N ATOM 1101 CA MET A 75 -11.697 3.715 -7.306 1.00 0.00 C ATOM 1102 C MET A 75 -12.384 4.199 -8.581 1.00 0.00 C ATOM 1103 O MET A 75 -13.413 3.659 -8.984 1.00 0.00 O ATOM 1104 CB MET A 75 -12.430 4.258 -6.081 1.00 0.00 C ATOM 1105 CG MET A 75 -11.861 3.762 -4.761 1.00 0.00 C ATOM 1106 SD MET A 75 -12.977 2.637 -3.899 1.00 0.00 S ATOM 1107 CE MET A 75 -13.404 3.618 -2.462 1.00 0.00 C ATOM 0 H MET A 75 -10.043 4.689 -6.466 1.00 0.00 H new ATOM 0 HA MET A 75 -11.732 2.626 -7.295 1.00 0.00 H new ATOM 0 HB2 MET A 75 -12.390 5.347 -6.098 1.00 0.00 H new ATOM 0 HB3 MET A 75 -13.481 3.976 -6.143 1.00 0.00 H new ATOM 0 HG2 MET A 75 -10.914 3.256 -4.946 1.00 0.00 H new ATOM 0 HG3 MET A 75 -11.646 4.616 -4.119 1.00 0.00 H new ATOM 0 HE1 MET A 75 -14.091 3.056 -1.829 1.00 0.00 H new ATOM 0 HE2 MET A 75 -12.500 3.851 -1.899 1.00 0.00 H new ATOM 0 HE3 MET A 75 -13.881 4.544 -2.782 1.00 0.00 H new