USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 444 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 61 SER OG : rot 180:sc= -1.05 USER MOD Set 1.2: A 63 GLN : amide:sc= -2.67 K(o=-3.7,f=1.9) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 20 CYS SG : rot -133:sc= 0.374 USER MOD Single : A 22 THR OG1 : rot 174:sc= 2.84 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 8:sc= 0.267 USER MOD Single : A 26 HIS : no HD1:sc= -3.13! C(o=-3.1!,f=-4.2!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0228 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 HIS : no HD1:sc= -2.5! C(o=-2.5!,f=-13!) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 3.082 -8.769 -1.252 1.00 0.00 N ATOM 184 CA TRP A 14 3.388 -8.281 0.081 1.00 0.00 C ATOM 185 C TRP A 14 2.322 -8.818 1.038 1.00 0.00 C ATOM 186 O TRP A 14 1.274 -9.292 0.602 1.00 0.00 O ATOM 187 CB TRP A 14 3.490 -6.755 0.097 1.00 0.00 C ATOM 188 CG TRP A 14 4.627 -6.199 -0.764 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.915 -6.568 -0.769 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.524 -5.151 -1.751 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.647 -5.839 -1.683 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.774 -4.949 -2.299 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.412 -4.398 -2.167 1.00 0.00 C ATOM 194 CZ2 TRP A 14 6.031 -3.998 -3.294 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.685 -3.452 -3.162 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.938 -3.237 -3.724 1.00 0.00 C ATOM 0 HA TRP A 14 4.363 -8.641 0.408 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.546 -6.334 -0.250 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.630 -6.421 1.125 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.328 -7.340 -0.137 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.645 -5.935 -1.872 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.425 -4.538 -1.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 7.019 -3.859 -3.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.864 -2.847 -3.518 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.068 -2.486 -4.489 1.00 0.00 H new ATOM 207 N ALA A 15 2.626 -8.726 2.324 1.00 0.00 N ATOM 208 CA ALA A 15 1.706 -9.197 3.346 1.00 0.00 C ATOM 209 C ALA A 15 1.195 -8.004 4.155 1.00 0.00 C ATOM 210 O ALA A 15 1.691 -6.888 4.004 1.00 0.00 O ATOM 211 CB ALA A 15 2.406 -10.238 4.222 1.00 0.00 C ATOM 0 H ALA A 15 3.496 -8.332 2.682 1.00 0.00 H new ATOM 0 HA ALA A 15 0.842 -9.681 2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.716 -10.591 4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.724 -11.078 3.605 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.277 -9.787 4.698 1.00 0.00 H new ATOM 217 N PRO A 16 0.183 -8.286 5.019 1.00 0.00 N ATOM 218 CA PRO A 16 -0.402 -7.249 5.851 1.00 0.00 C ATOM 219 C PRO A 16 0.531 -6.884 7.009 1.00 0.00 C ATOM 220 O PRO A 16 0.919 -7.748 7.793 1.00 0.00 O ATOM 221 CB PRO A 16 -1.731 -7.820 6.317 1.00 0.00 C ATOM 222 CG PRO A 16 -1.633 -9.323 6.112 1.00 0.00 C ATOM 223 CD PRO A 16 -0.430 -9.595 5.224 1.00 0.00 C ATOM 0 HA PRO A 16 -0.553 -6.313 5.312 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.914 -7.580 7.364 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.559 -7.401 5.745 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.524 -9.832 7.069 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.543 -9.705 5.650 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.265 -10.287 5.699 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.730 -10.044 4.277 1.00 0.00 H new ATOM 231 N GLY A 17 0.863 -5.604 7.078 1.00 0.00 N ATOM 232 CA GLY A 17 1.742 -5.114 8.126 1.00 0.00 C ATOM 233 C GLY A 17 3.106 -4.718 7.557 1.00 0.00 C ATOM 234 O GLY A 17 4.007 -4.338 8.303 1.00 0.00 O ATOM 0 H GLY A 17 0.539 -4.891 6.425 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.285 -4.254 8.616 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.871 -5.884 8.887 1.00 0.00 H new ATOM 238 N THR A 18 3.214 -4.820 6.241 1.00 0.00 N ATOM 239 CA THR A 18 4.453 -4.476 5.563 1.00 0.00 C ATOM 240 C THR A 18 4.451 -2.999 5.165 1.00 0.00 C ATOM 241 O THR A 18 3.414 -2.456 4.786 1.00 0.00 O ATOM 242 CB THR A 18 4.620 -5.425 4.375 1.00 0.00 C ATOM 243 OG1 THR A 18 5.096 -6.634 4.960 1.00 0.00 O ATOM 244 CG2 THR A 18 5.750 -4.996 3.437 1.00 0.00 C ATOM 0 H THR A 18 2.464 -5.136 5.626 1.00 0.00 H new ATOM 0 HA THR A 18 5.312 -4.601 6.222 1.00 0.00 H new ATOM 0 HB THR A 18 3.685 -5.476 3.818 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.230 -7.306 4.259 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.826 -5.703 2.611 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.539 -4.001 3.045 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.691 -4.977 3.986 1.00 0.00 H new ATOM 252 N GLN A 19 5.624 -2.391 5.265 1.00 0.00 N ATOM 253 CA GLN A 19 5.771 -0.987 4.920 1.00 0.00 C ATOM 254 C GLN A 19 6.092 -0.837 3.432 1.00 0.00 C ATOM 255 O GLN A 19 7.126 -1.311 2.965 1.00 0.00 O ATOM 256 CB GLN A 19 6.844 -0.320 5.783 1.00 0.00 C ATOM 257 CG GLN A 19 6.388 -0.212 7.239 1.00 0.00 C ATOM 258 CD GLN A 19 7.372 0.623 8.061 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.524 0.803 7.703 1.00 0.00 O ATOM 260 NE2 GLN A 19 6.855 1.122 9.180 1.00 0.00 N ATOM 0 H GLN A 19 6.481 -2.845 5.580 1.00 0.00 H new ATOM 0 HA GLN A 19 4.826 -0.483 5.120 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.768 -0.895 5.729 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.064 0.674 5.392 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.397 0.241 7.281 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.301 -1.209 7.672 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.882 0.933 9.421 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.431 1.694 9.797 1.00 0.00 H new ATOM 269 N CYS A 20 5.185 -0.174 2.727 1.00 0.00 N ATOM 270 CA CYS A 20 5.359 0.044 1.302 1.00 0.00 C ATOM 271 C CYS A 20 5.623 1.534 1.073 1.00 0.00 C ATOM 272 O CYS A 20 5.312 2.362 1.927 1.00 0.00 O ATOM 273 CB CYS A 20 4.152 -0.451 0.502 1.00 0.00 C ATOM 274 SG CYS A 20 3.975 -2.262 0.694 1.00 0.00 S ATOM 0 H CYS A 20 4.328 0.219 3.117 1.00 0.00 H new ATOM 0 HA CYS A 20 6.211 -0.535 0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.247 0.050 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.275 -0.199 -0.551 1.00 0.00 H new ATOM 0 HG CYS A 20 3.780 -2.805 -0.471 1.00 0.00 H new ATOM 280 N ILE A 21 6.195 1.830 -0.085 1.00 0.00 N ATOM 281 CA ILE A 21 6.505 3.205 -0.438 1.00 0.00 C ATOM 282 C ILE A 21 5.830 3.551 -1.766 1.00 0.00 C ATOM 283 O ILE A 21 5.681 2.691 -2.633 1.00 0.00 O ATOM 284 CB ILE A 21 8.018 3.430 -0.439 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.686 2.677 0.713 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.350 4.923 -0.418 1.00 0.00 C ATOM 287 CD1 ILE A 21 8.033 3.033 2.051 1.00 0.00 C ATOM 0 H ILE A 21 6.452 1.140 -0.791 1.00 0.00 H new ATOM 0 HA ILE A 21 6.105 3.890 0.310 1.00 0.00 H new ATOM 0 HB ILE A 21 8.423 3.023 -1.366 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.612 1.603 0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.748 2.922 0.746 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.432 5.055 -0.419 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.925 5.403 -1.300 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.930 5.377 0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.526 2.485 2.854 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.130 4.104 2.230 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.977 2.764 2.023 1.00 0.00 H new ATOM 299 N THR A 22 5.439 4.811 -1.885 1.00 0.00 N ATOM 300 CA THR A 22 4.784 5.282 -3.093 1.00 0.00 C ATOM 301 C THR A 22 5.815 5.533 -4.196 1.00 0.00 C ATOM 302 O THR A 22 6.924 5.988 -3.921 1.00 0.00 O ATOM 303 CB THR A 22 3.963 6.522 -2.734 1.00 0.00 C ATOM 304 OG1 THR A 22 4.850 7.307 -1.941 1.00 0.00 O ATOM 305 CG2 THR A 22 2.802 6.203 -1.790 1.00 0.00 C ATOM 0 H THR A 22 5.564 5.521 -1.163 1.00 0.00 H new ATOM 0 HA THR A 22 4.104 4.530 -3.493 1.00 0.00 H new ATOM 0 HB THR A 22 3.575 6.977 -3.645 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.436 8.174 -1.749 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.252 7.118 -1.567 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.134 5.484 -2.265 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.192 5.779 -0.864 1.00 0.00 H new ATOM 313 N LYS A 23 5.411 5.227 -5.420 1.00 0.00 N ATOM 314 CA LYS A 23 6.286 5.414 -6.565 1.00 0.00 C ATOM 315 C LYS A 23 6.166 6.856 -7.062 1.00 0.00 C ATOM 316 O LYS A 23 7.117 7.406 -7.616 1.00 0.00 O ATOM 317 CB LYS A 23 5.992 4.366 -7.640 1.00 0.00 C ATOM 318 CG LYS A 23 6.764 3.072 -7.371 1.00 0.00 C ATOM 319 CD LYS A 23 6.727 2.148 -8.590 1.00 0.00 C ATOM 320 CE LYS A 23 6.103 0.797 -8.235 1.00 0.00 C ATOM 321 NZ LYS A 23 6.771 -0.294 -8.979 1.00 0.00 N ATOM 0 H LYS A 23 4.490 4.851 -5.644 1.00 0.00 H new ATOM 0 HA LYS A 23 7.327 5.260 -6.279 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.923 4.157 -7.666 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.264 4.759 -8.620 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.798 3.307 -7.120 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.335 2.561 -6.509 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.155 2.618 -9.390 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.738 1.998 -8.968 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.190 0.620 -7.163 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.039 0.808 -8.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.335 -1.204 -8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.666 -0.132 -10.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.781 -0.314 -8.733 1.00 0.00 H new ATOM 335 N CYS A 24 4.991 7.427 -6.846 1.00 0.00 N ATOM 336 CA CYS A 24 4.735 8.794 -7.265 1.00 0.00 C ATOM 337 C CYS A 24 3.915 9.486 -6.174 1.00 0.00 C ATOM 338 O CYS A 24 3.485 8.846 -5.216 1.00 0.00 O ATOM 339 CB CYS A 24 4.035 8.847 -8.625 1.00 0.00 C ATOM 340 SG CYS A 24 5.192 8.333 -9.946 1.00 0.00 S ATOM 0 H CYS A 24 4.205 6.968 -6.386 1.00 0.00 H new ATOM 0 HA CYS A 24 5.681 9.320 -7.396 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.163 8.193 -8.620 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.675 9.857 -8.819 1.00 0.00 H new ATOM 0 HG CYS A 24 6.291 7.890 -9.412 1.00 0.00 H new ATOM 346 N GLU A 25 3.724 10.785 -6.356 1.00 0.00 N ATOM 347 CA GLU A 25 2.964 11.570 -5.399 1.00 0.00 C ATOM 348 C GLU A 25 1.514 11.716 -5.864 1.00 0.00 C ATOM 349 O GLU A 25 1.253 11.859 -7.058 1.00 0.00 O ATOM 350 CB GLU A 25 3.609 12.939 -5.177 1.00 0.00 C ATOM 351 CG GLU A 25 3.367 13.860 -6.375 1.00 0.00 C ATOM 352 CD GLU A 25 4.642 14.620 -6.749 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.106 15.404 -5.894 1.00 0.00 O ATOM 354 OE2 GLU A 25 5.123 14.398 -7.882 1.00 0.00 O ATOM 0 H GLU A 25 4.083 11.313 -7.152 1.00 0.00 H new ATOM 0 HA GLU A 25 2.967 11.044 -4.444 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.201 13.395 -4.275 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.680 12.819 -5.017 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.027 13.272 -7.227 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.573 14.569 -6.139 1.00 0.00 H new ATOM 361 N HIS A 26 0.608 11.676 -4.898 1.00 0.00 N ATOM 362 CA HIS A 26 -0.809 11.802 -5.194 1.00 0.00 C ATOM 363 C HIS A 26 -1.429 12.870 -4.291 1.00 0.00 C ATOM 364 O HIS A 26 -1.622 12.643 -3.098 1.00 0.00 O ATOM 365 CB HIS A 26 -1.511 10.447 -5.079 1.00 0.00 C ATOM 366 CG HIS A 26 -2.577 10.217 -6.123 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.467 10.683 -7.421 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.773 9.566 -6.047 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.555 10.323 -8.088 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.363 9.631 -7.234 1.00 0.00 N ATOM 0 H HIS A 26 0.828 11.558 -3.909 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.941 12.127 -6.226 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.765 9.656 -5.155 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.962 10.366 -4.090 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.172 9.080 -5.169 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.765 10.540 -9.125 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.271 9.230 -7.469 1.00 0.00 H new ATOM 378 N THR A 27 -1.723 14.012 -4.896 1.00 0.00 N ATOM 379 CA THR A 27 -2.317 15.116 -4.161 1.00 0.00 C ATOM 380 C THR A 27 -3.842 15.067 -4.266 1.00 0.00 C ATOM 381 O THR A 27 -4.545 15.482 -3.346 1.00 0.00 O ATOM 382 CB THR A 27 -1.712 16.417 -4.692 1.00 0.00 C ATOM 383 OG1 THR A 27 -1.964 16.370 -6.094 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.186 16.439 -4.588 1.00 0.00 C ATOM 0 H THR A 27 -1.561 14.196 -5.886 1.00 0.00 H new ATOM 0 HA THR A 27 -2.094 15.048 -3.096 1.00 0.00 H new ATOM 0 HB THR A 27 -2.125 17.261 -4.140 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.606 17.178 -6.518 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.192 17.384 -4.978 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.109 16.334 -3.544 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.230 15.615 -5.167 1.00 0.00 H new ATOM 392 N ARG A 28 -4.309 14.557 -5.396 1.00 0.00 N ATOM 393 CA ARG A 28 -5.739 14.449 -5.634 1.00 0.00 C ATOM 394 C ARG A 28 -6.095 13.032 -6.088 1.00 0.00 C ATOM 395 O ARG A 28 -6.064 12.732 -7.281 1.00 0.00 O ATOM 396 CB ARG A 28 -6.198 15.448 -6.698 1.00 0.00 C ATOM 397 CG ARG A 28 -6.222 16.872 -6.138 1.00 0.00 C ATOM 398 CD ARG A 28 -7.564 17.550 -6.423 1.00 0.00 C ATOM 399 NE ARG A 28 -8.343 17.676 -5.171 1.00 0.00 N ATOM 400 CZ ARG A 28 -8.210 18.688 -4.302 1.00 0.00 C ATOM 401 NH1 ARG A 28 -7.327 19.666 -4.543 1.00 0.00 N ATOM 402 NH2 ARG A 28 -8.959 18.720 -3.191 1.00 0.00 N ATOM 0 H ARG A 28 -3.723 14.214 -6.157 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.249 14.674 -4.697 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.529 15.402 -7.557 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.192 15.176 -7.053 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.044 16.847 -5.063 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.415 17.455 -6.581 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.398 18.535 -6.858 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.126 16.969 -7.154 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.024 16.947 -4.956 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.756 19.641 -5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.226 20.436 -3.882 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.630 17.974 -3.007 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.858 19.490 -2.530 1.00 0.00 H new ATOM 416 N PRO A 29 -6.434 12.176 -5.087 1.00 0.00 N ATOM 417 CA PRO A 29 -6.796 10.798 -5.372 1.00 0.00 C ATOM 418 C PRO A 29 -8.203 10.712 -5.968 1.00 0.00 C ATOM 419 O PRO A 29 -8.892 11.724 -6.091 1.00 0.00 O ATOM 420 CB PRO A 29 -6.671 10.075 -4.041 1.00 0.00 C ATOM 421 CG PRO A 29 -6.696 11.158 -2.974 1.00 0.00 C ATOM 422 CD PRO A 29 -6.482 12.496 -3.664 1.00 0.00 C ATOM 0 HA PRO A 29 -6.150 10.341 -6.122 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.490 9.370 -3.901 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.745 9.501 -3.994 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.648 11.150 -2.444 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.917 10.982 -2.233 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.292 13.190 -3.441 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.557 12.969 -3.333 1.00 0.00 H new ATOM 430 N LYS A 30 -8.588 9.495 -6.323 1.00 0.00 N ATOM 431 CA LYS A 30 -9.899 9.264 -6.904 1.00 0.00 C ATOM 432 C LYS A 30 -10.976 9.603 -5.871 1.00 0.00 C ATOM 433 O LYS A 30 -10.664 9.925 -4.726 1.00 0.00 O ATOM 434 CB LYS A 30 -10.000 7.839 -7.452 1.00 0.00 C ATOM 435 CG LYS A 30 -10.184 7.848 -8.971 1.00 0.00 C ATOM 436 CD LYS A 30 -11.128 6.729 -9.415 1.00 0.00 C ATOM 437 CE LYS A 30 -12.238 7.273 -10.315 1.00 0.00 C ATOM 438 NZ LYS A 30 -11.741 7.458 -11.697 1.00 0.00 N ATOM 0 H LYS A 30 -8.014 8.658 -6.219 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.057 9.921 -7.759 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.099 7.282 -7.194 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.839 7.324 -6.983 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.583 8.812 -9.287 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.217 7.728 -9.459 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.565 5.964 -9.949 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.567 6.250 -8.540 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.084 6.585 -10.315 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.600 8.223 -9.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.507 7.828 -12.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.949 8.132 -11.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.417 6.545 -12.075 1.00 0.00 H new ATOM 452 N PRO A 31 -12.255 9.516 -6.324 1.00 0.00 N ATOM 453 CA PRO A 31 -13.380 9.810 -5.453 1.00 0.00 C ATOM 454 C PRO A 31 -13.618 8.669 -4.461 1.00 0.00 C ATOM 455 O PRO A 31 -14.322 7.709 -4.771 1.00 0.00 O ATOM 456 CB PRO A 31 -14.555 10.037 -6.390 1.00 0.00 C ATOM 457 CG PRO A 31 -14.158 9.410 -7.716 1.00 0.00 C ATOM 458 CD PRO A 31 -12.663 9.138 -7.674 1.00 0.00 C ATOM 0 HA PRO A 31 -13.211 10.687 -4.829 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.462 9.578 -5.997 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.761 11.101 -6.507 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.710 8.485 -7.881 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.401 10.078 -8.542 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.446 8.089 -7.874 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.133 9.722 -8.426 1.00 0.00 H new ATOM 466 N GLY A 32 -13.017 8.811 -3.289 1.00 0.00 N ATOM 467 CA GLY A 32 -13.155 7.804 -2.251 1.00 0.00 C ATOM 468 C GLY A 32 -11.823 7.096 -1.994 1.00 0.00 C ATOM 469 O GLY A 32 -11.799 5.979 -1.479 1.00 0.00 O ATOM 0 H GLY A 32 -12.433 9.608 -3.035 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.506 8.271 -1.331 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -13.908 7.074 -2.546 1.00 0.00 H new ATOM 473 N GLU A 33 -10.747 7.774 -2.366 1.00 0.00 N ATOM 474 CA GLU A 33 -9.415 7.223 -2.183 1.00 0.00 C ATOM 475 C GLU A 33 -8.607 8.097 -1.221 1.00 0.00 C ATOM 476 O GLU A 33 -9.077 9.149 -0.789 1.00 0.00 O ATOM 477 CB GLU A 33 -8.694 7.073 -3.524 1.00 0.00 C ATOM 478 CG GLU A 33 -9.116 5.784 -4.232 1.00 0.00 C ATOM 479 CD GLU A 33 -8.387 5.629 -5.568 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.210 6.046 -5.624 1.00 0.00 O ATOM 481 OE2 GLU A 33 -9.024 5.097 -6.503 1.00 0.00 O ATOM 0 H GLU A 33 -10.771 8.700 -2.793 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.511 6.229 -1.747 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.917 7.931 -4.159 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.616 7.067 -3.363 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.900 4.927 -3.594 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.193 5.793 -4.400 1.00 0.00 H new ATOM 488 N LEU A 34 -7.407 7.629 -0.913 1.00 0.00 N ATOM 489 CA LEU A 34 -6.529 8.354 -0.010 1.00 0.00 C ATOM 490 C LEU A 34 -5.450 9.073 -0.822 1.00 0.00 C ATOM 491 O LEU A 34 -5.132 8.664 -1.938 1.00 0.00 O ATOM 492 CB LEU A 34 -5.970 7.417 1.062 1.00 0.00 C ATOM 493 CG LEU A 34 -4.636 7.832 1.686 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.843 8.889 2.771 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.874 6.613 2.210 1.00 0.00 C ATOM 0 H LEU A 34 -7.021 6.756 -1.273 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.086 9.120 0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.709 7.327 1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.851 6.426 0.624 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.022 8.286 0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.879 9.166 3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.314 9.770 2.335 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.484 8.485 3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.930 6.935 2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.473 6.108 2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.676 5.926 1.387 1.00 0.00 H new ATOM 507 N ALA A 35 -4.917 10.132 -0.231 1.00 0.00 N ATOM 508 CA ALA A 35 -3.880 10.912 -0.886 1.00 0.00 C ATOM 509 C ALA A 35 -2.536 10.633 -0.211 1.00 0.00 C ATOM 510 O ALA A 35 -2.491 10.083 0.888 1.00 0.00 O ATOM 511 CB ALA A 35 -4.255 12.394 -0.848 1.00 0.00 C ATOM 0 H ALA A 35 -5.184 10.468 0.694 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.789 10.626 -1.934 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.477 12.979 -1.339 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.203 12.543 -1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.353 12.718 0.188 1.00 0.00 H new ATOM 517 N PHE A 36 -1.472 11.025 -0.898 1.00 0.00 N ATOM 518 CA PHE A 36 -0.130 10.824 -0.379 1.00 0.00 C ATOM 519 C PHE A 36 0.914 11.462 -1.297 1.00 0.00 C ATOM 520 O PHE A 36 0.596 11.878 -2.410 1.00 0.00 O ATOM 521 CB PHE A 36 0.108 9.313 -0.328 1.00 0.00 C ATOM 522 CG PHE A 36 -0.150 8.598 -1.655 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.818 8.566 -2.610 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.347 7.992 -1.880 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.578 7.902 -3.842 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.587 7.328 -3.112 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.619 7.297 -4.067 1.00 0.00 C ATOM 0 H PHE A 36 -1.513 11.481 -1.810 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.039 11.284 0.605 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.137 9.128 -0.021 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.536 8.880 0.438 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.769 9.046 -2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.115 8.016 -1.121 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.346 7.877 -4.601 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.538 6.848 -3.291 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.801 6.792 -5.004 1.00 0.00 H new ATOM 537 N ARG A 37 2.139 11.520 -0.796 1.00 0.00 N ATOM 538 CA ARG A 37 3.232 12.101 -1.558 1.00 0.00 C ATOM 539 C ARG A 37 4.185 11.005 -2.038 1.00 0.00 C ATOM 540 O ARG A 37 3.995 9.830 -1.725 1.00 0.00 O ATOM 541 CB ARG A 37 4.013 13.113 -0.716 1.00 0.00 C ATOM 542 CG ARG A 37 3.196 14.387 -0.494 1.00 0.00 C ATOM 543 CD ARG A 37 3.166 15.247 -1.760 1.00 0.00 C ATOM 544 NE ARG A 37 2.174 16.335 -1.609 1.00 0.00 N ATOM 545 CZ ARG A 37 2.396 17.464 -0.924 1.00 0.00 C ATOM 546 NH1 ARG A 37 3.577 17.662 -0.322 1.00 0.00 N ATOM 547 NH2 ARG A 37 1.438 18.397 -0.841 1.00 0.00 N ATOM 0 H ARG A 37 2.399 11.175 0.128 1.00 0.00 H new ATOM 0 HA ARG A 37 2.801 12.615 -2.417 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.271 12.670 0.246 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.950 13.360 -1.214 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.179 14.125 -0.204 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.625 14.959 0.329 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.154 15.668 -1.947 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.913 14.630 -2.623 1.00 0.00 H new ATOM 0 HE ARG A 37 1.264 16.217 -2.055 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.307 16.953 -0.386 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.746 18.522 0.200 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.539 18.247 -1.300 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.607 19.257 -0.319 1.00 0.00 H new ATOM 561 N LYS A 38 5.190 11.427 -2.792 1.00 0.00 N ATOM 562 CA LYS A 38 6.173 10.496 -3.319 1.00 0.00 C ATOM 563 C LYS A 38 7.163 10.125 -2.212 1.00 0.00 C ATOM 564 O LYS A 38 7.932 10.969 -1.754 1.00 0.00 O ATOM 565 CB LYS A 38 6.839 11.071 -4.571 1.00 0.00 C ATOM 566 CG LYS A 38 7.783 10.050 -5.208 1.00 0.00 C ATOM 567 CD LYS A 38 8.878 10.747 -6.018 1.00 0.00 C ATOM 568 CE LYS A 38 8.486 10.852 -7.493 1.00 0.00 C ATOM 569 NZ LYS A 38 9.686 11.057 -8.335 1.00 0.00 N ATOM 0 H LYS A 38 5.344 12.402 -3.050 1.00 0.00 H new ATOM 0 HA LYS A 38 5.690 9.573 -3.638 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.075 11.364 -5.291 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.394 11.972 -4.311 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.236 9.434 -4.431 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.217 9.380 -5.856 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.056 11.743 -5.614 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.812 10.193 -5.925 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.968 9.945 -7.803 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.791 11.680 -7.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.402 11.126 -9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.165 11.935 -8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.336 10.254 -8.215 1.00 0.00 H new ATOM 583 N GLY A 39 7.111 8.862 -1.815 1.00 0.00 N ATOM 584 CA GLY A 39 7.993 8.369 -0.771 1.00 0.00 C ATOM 585 C GLY A 39 7.296 8.392 0.591 1.00 0.00 C ATOM 586 O GLY A 39 7.851 8.892 1.568 1.00 0.00 O ATOM 0 H GLY A 39 6.472 8.165 -2.198 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.307 7.352 -1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.895 8.980 -0.733 1.00 0.00 H new ATOM 590 N ASP A 40 6.091 7.843 0.612 1.00 0.00 N ATOM 591 CA ASP A 40 5.312 7.793 1.838 1.00 0.00 C ATOM 592 C ASP A 40 5.289 6.357 2.365 1.00 0.00 C ATOM 593 O ASP A 40 5.175 5.409 1.589 1.00 0.00 O ATOM 594 CB ASP A 40 3.867 8.230 1.591 1.00 0.00 C ATOM 595 CG ASP A 40 3.659 9.741 1.475 1.00 0.00 C ATOM 596 OD1 ASP A 40 4.685 10.451 1.404 1.00 0.00 O ATOM 597 OD2 ASP A 40 2.479 10.152 1.459 1.00 0.00 O ATOM 0 H ASP A 40 5.634 7.429 -0.201 1.00 0.00 H new ATOM 0 HA ASP A 40 5.774 8.468 2.559 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.512 7.758 0.675 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.246 7.854 2.404 1.00 0.00 H new ATOM 602 N VAL A 41 5.398 6.241 3.680 1.00 0.00 N ATOM 603 CA VAL A 41 5.391 4.936 4.319 1.00 0.00 C ATOM 604 C VAL A 41 3.959 4.578 4.722 1.00 0.00 C ATOM 605 O VAL A 41 3.271 5.375 5.358 1.00 0.00 O ATOM 606 CB VAL A 41 6.364 4.926 5.500 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.200 3.655 6.336 1.00 0.00 C ATOM 608 CG2 VAL A 41 7.809 5.085 5.022 1.00 0.00 C ATOM 0 H VAL A 41 5.492 7.029 4.321 1.00 0.00 H new ATOM 0 HA VAL A 41 5.735 4.169 3.625 1.00 0.00 H new ATOM 0 HB VAL A 41 6.126 5.778 6.136 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.903 3.674 7.168 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.182 3.602 6.722 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.398 2.782 5.714 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.480 5.075 5.881 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.063 4.263 4.353 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.915 6.031 4.491 1.00 0.00 H new ATOM 618 N VAL A 42 3.552 3.378 4.335 1.00 0.00 N ATOM 619 CA VAL A 42 2.214 2.905 4.647 1.00 0.00 C ATOM 620 C VAL A 42 2.278 1.426 5.033 1.00 0.00 C ATOM 621 O VAL A 42 3.083 0.673 4.487 1.00 0.00 O ATOM 622 CB VAL A 42 1.275 3.176 3.470 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.073 4.678 3.264 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.791 2.511 2.192 1.00 0.00 C ATOM 0 H VAL A 42 4.125 2.719 3.808 1.00 0.00 H new ATOM 0 HA VAL A 42 1.807 3.447 5.501 1.00 0.00 H new ATOM 0 HB VAL A 42 0.306 2.738 3.707 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.402 4.843 2.421 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.639 5.114 4.164 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.034 5.150 3.060 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.105 2.719 1.371 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.778 2.906 1.949 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.858 1.434 2.344 1.00 0.00 H new ATOM 634 N THR A 43 1.418 1.054 5.970 1.00 0.00 N ATOM 635 CA THR A 43 1.367 -0.322 6.435 1.00 0.00 C ATOM 636 C THR A 43 0.215 -1.070 5.761 1.00 0.00 C ATOM 637 O THR A 43 -0.918 -0.591 5.749 1.00 0.00 O ATOM 638 CB THR A 43 1.268 -0.302 7.961 1.00 0.00 C ATOM 639 OG1 THR A 43 2.556 0.137 8.387 1.00 0.00 O ATOM 640 CG2 THR A 43 1.137 -1.705 8.558 1.00 0.00 C ATOM 0 H THR A 43 0.751 1.681 6.420 1.00 0.00 H new ATOM 0 HA THR A 43 2.271 -0.866 6.161 1.00 0.00 H new ATOM 0 HB THR A 43 0.411 0.302 8.261 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.580 0.180 9.366 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.070 -1.634 9.644 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.238 -2.183 8.170 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.010 -2.299 8.286 1.00 0.00 H new ATOM 648 N ILE A 44 0.545 -2.232 5.217 1.00 0.00 N ATOM 649 CA ILE A 44 -0.449 -3.051 4.543 1.00 0.00 C ATOM 650 C ILE A 44 -1.487 -3.527 5.561 1.00 0.00 C ATOM 651 O ILE A 44 -1.269 -4.516 6.259 1.00 0.00 O ATOM 652 CB ILE A 44 0.227 -4.189 3.775 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.192 -3.643 2.721 1.00 0.00 C ATOM 654 CG2 ILE A 44 -0.812 -5.133 3.167 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.449 -2.807 1.678 1.00 0.00 C ATOM 0 H ILE A 44 1.486 -2.626 5.229 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.982 -2.465 3.795 1.00 0.00 H new ATOM 0 HB ILE A 44 0.819 -4.773 4.481 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.956 -3.034 3.203 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.706 -4.470 2.231 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.305 -5.933 2.627 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.423 -5.562 3.961 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.450 -4.578 2.479 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.158 -2.431 0.941 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.298 -3.426 1.181 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.044 -1.968 2.168 1.00 0.00 H new ATOM 667 N LEU A 45 -2.594 -2.801 5.613 1.00 0.00 N ATOM 668 CA LEU A 45 -3.666 -3.137 6.534 1.00 0.00 C ATOM 669 C LEU A 45 -4.296 -4.467 6.114 1.00 0.00 C ATOM 670 O LEU A 45 -4.320 -5.419 6.891 1.00 0.00 O ATOM 671 CB LEU A 45 -4.669 -1.985 6.631 1.00 0.00 C ATOM 672 CG LEU A 45 -4.104 -0.641 7.093 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.116 0.485 6.872 1.00 0.00 C ATOM 674 CD2 LEU A 45 -3.636 -0.713 8.548 1.00 0.00 C ATOM 0 H LEU A 45 -2.772 -1.981 5.032 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.274 -3.274 7.542 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.129 -1.846 5.652 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.463 -2.278 7.318 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.229 -0.412 6.484 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.689 1.429 7.209 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.358 0.554 5.811 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.024 0.275 7.438 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.239 0.256 8.851 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.478 -0.976 9.188 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.857 -1.470 8.643 1.00 0.00 H new ATOM 686 N GLU A 46 -4.791 -4.489 4.885 1.00 0.00 N ATOM 687 CA GLU A 46 -5.418 -5.686 4.352 1.00 0.00 C ATOM 688 C GLU A 46 -5.192 -5.777 2.842 1.00 0.00 C ATOM 689 O GLU A 46 -5.554 -4.864 2.100 1.00 0.00 O ATOM 690 CB GLU A 46 -6.911 -5.717 4.686 1.00 0.00 C ATOM 691 CG GLU A 46 -7.489 -7.119 4.486 1.00 0.00 C ATOM 692 CD GLU A 46 -8.996 -7.134 4.750 1.00 0.00 C ATOM 693 OE1 GLU A 46 -9.739 -6.761 3.817 1.00 0.00 O ATOM 694 OE2 GLU A 46 -9.371 -7.519 5.879 1.00 0.00 O ATOM 0 H GLU A 46 -4.770 -3.697 4.243 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.956 -6.554 4.821 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.063 -5.401 5.718 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.444 -5.007 4.054 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.291 -7.456 3.468 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.992 -7.820 5.156 1.00 0.00 H new ATOM 784 N TRP A 53 -5.256 -2.780 -6.283 1.00 0.00 N ATOM 785 CA TRP A 53 -5.437 -1.823 -5.204 1.00 0.00 C ATOM 786 C TRP A 53 -5.045 -2.508 -3.893 1.00 0.00 C ATOM 787 O TRP A 53 -5.193 -3.721 -3.754 1.00 0.00 O ATOM 788 CB TRP A 53 -6.867 -1.278 -5.189 1.00 0.00 C ATOM 789 CG TRP A 53 -7.186 -0.337 -6.352 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.797 -0.631 -7.508 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.885 1.073 -6.425 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.911 0.481 -8.318 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.338 1.550 -7.638 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.249 1.916 -5.497 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.205 2.886 -8.035 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.124 3.249 -5.909 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.575 3.745 -7.126 1.00 0.00 C ATOM 0 HA TRP A 53 -4.795 -0.954 -5.348 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.564 -2.115 -5.211 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -7.033 -0.749 -4.251 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -8.155 -1.615 -7.773 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -8.337 0.513 -9.244 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -5.886 1.564 -4.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.568 3.235 -8.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -5.643 3.940 -5.233 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.440 4.788 -7.370 1.00 0.00 H new ATOM 808 N TYR A 54 -4.553 -1.701 -2.965 1.00 0.00 N ATOM 809 CA TYR A 54 -4.138 -2.214 -1.671 1.00 0.00 C ATOM 810 C TYR A 54 -4.552 -1.263 -0.546 1.00 0.00 C ATOM 811 O TYR A 54 -4.456 -0.045 -0.691 1.00 0.00 O ATOM 812 CB TYR A 54 -2.611 -2.294 -1.718 1.00 0.00 C ATOM 813 CG TYR A 54 -2.075 -3.597 -2.314 1.00 0.00 C ATOM 814 CD1 TYR A 54 -1.864 -3.698 -3.674 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.801 -4.671 -1.492 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.360 -4.925 -4.236 1.00 0.00 C ATOM 817 CE2 TYR A 54 -1.296 -5.897 -2.053 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.100 -5.964 -3.397 1.00 0.00 C ATOM 819 OH TYR A 54 -0.623 -7.122 -3.927 1.00 0.00 O ATOM 0 H TYR A 54 -4.432 -0.695 -3.084 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.601 -3.181 -1.476 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.231 -1.456 -2.302 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.220 -2.181 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.077 -2.857 -4.317 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.965 -4.592 -0.428 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.192 -5.018 -5.299 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.078 -6.745 -1.420 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.482 -7.776 -3.211 1.00 0.00 H new ATOM 829 N ARG A 55 -5.004 -1.855 0.550 1.00 0.00 N ATOM 830 CA ARG A 55 -5.433 -1.076 1.699 1.00 0.00 C ATOM 831 C ARG A 55 -4.274 -0.896 2.681 1.00 0.00 C ATOM 832 O ARG A 55 -3.836 -1.857 3.313 1.00 0.00 O ATOM 833 CB ARG A 55 -6.601 -1.753 2.418 1.00 0.00 C ATOM 834 CG ARG A 55 -7.279 -0.787 3.393 1.00 0.00 C ATOM 835 CD ARG A 55 -8.760 -1.130 3.563 1.00 0.00 C ATOM 836 NE ARG A 55 -9.597 0.009 3.123 1.00 0.00 N ATOM 837 CZ ARG A 55 -9.751 1.142 3.821 1.00 0.00 C ATOM 838 NH1 ARG A 55 -9.126 1.295 4.997 1.00 0.00 N ATOM 839 NH2 ARG A 55 -10.530 2.123 3.344 1.00 0.00 N ATOM 0 H ARG A 55 -5.082 -2.865 0.666 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.760 -0.102 1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.328 -2.106 1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.242 -2.629 2.959 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.779 -0.830 4.360 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.178 0.235 3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.005 -2.018 2.981 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.970 -1.365 4.607 1.00 0.00 H new ATOM 0 HE ARG A 55 -10.087 -0.074 2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.533 0.549 5.360 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.243 2.158 5.528 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.006 2.007 2.449 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.647 2.986 3.876 1.00 0.00 H new ATOM 853 N VAL A 56 -3.810 0.341 2.780 1.00 0.00 N ATOM 854 CA VAL A 56 -2.710 0.659 3.674 1.00 0.00 C ATOM 855 C VAL A 56 -3.122 1.811 4.593 1.00 0.00 C ATOM 856 O VAL A 56 -4.208 2.369 4.445 1.00 0.00 O ATOM 857 CB VAL A 56 -1.448 0.963 2.864 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.196 -0.121 1.814 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.532 2.346 2.216 1.00 0.00 C ATOM 0 H VAL A 56 -4.176 1.135 2.255 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.475 -0.195 4.309 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.602 0.967 3.551 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.293 0.119 1.252 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.070 -1.084 2.308 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.045 -0.171 1.132 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.622 2.537 1.646 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.393 2.383 1.548 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.641 3.105 2.991 1.00 0.00 H new ATOM 869 N LYS A 57 -2.233 2.133 5.521 1.00 0.00 N ATOM 870 CA LYS A 57 -2.491 3.208 6.464 1.00 0.00 C ATOM 871 C LYS A 57 -1.405 4.277 6.321 1.00 0.00 C ATOM 872 O LYS A 57 -0.218 3.983 6.453 1.00 0.00 O ATOM 873 CB LYS A 57 -2.625 2.655 7.884 1.00 0.00 C ATOM 874 CG LYS A 57 -2.897 3.778 8.886 1.00 0.00 C ATOM 875 CD LYS A 57 -1.918 3.714 10.060 1.00 0.00 C ATOM 876 CE LYS A 57 -2.190 4.837 11.063 1.00 0.00 C ATOM 877 NZ LYS A 57 -0.983 5.110 11.875 1.00 0.00 N ATOM 0 H LYS A 57 -1.333 1.668 5.640 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.444 3.688 6.242 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.435 1.927 7.920 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.711 2.129 8.161 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.810 4.744 8.388 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.919 3.701 9.256 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.004 2.748 10.558 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.896 3.792 9.690 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.491 5.741 10.533 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.018 4.558 11.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.185 5.875 12.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.713 4.251 12.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.202 5.397 11.251 1.00 0.00 H new ATOM 891 N HIS A 58 -1.851 5.495 6.053 1.00 0.00 N ATOM 892 CA HIS A 58 -0.933 6.609 5.890 1.00 0.00 C ATOM 893 C HIS A 58 -0.344 6.992 7.250 1.00 0.00 C ATOM 894 O HIS A 58 -1.081 7.303 8.184 1.00 0.00 O ATOM 895 CB HIS A 58 -1.621 7.783 5.191 1.00 0.00 C ATOM 896 CG HIS A 58 -0.681 8.670 4.410 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.166 9.582 5.016 1.00 0.00 N ATOM 898 CD2 HIS A 58 -0.462 8.774 3.068 1.00 0.00 C ATOM 899 CE1 HIS A 58 0.857 10.202 4.071 1.00 0.00 C ATOM 900 NE2 HIS A 58 0.467 9.700 2.865 1.00 0.00 N ATOM 0 H HIS A 58 -2.836 5.735 5.945 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.106 6.311 5.245 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.383 7.394 4.515 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.136 8.386 5.939 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.960 8.200 2.300 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.599 10.971 4.228 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.829 9.989 1.956 1.00 0.00 H new ATOM 908 N HIS A 59 0.978 6.956 7.317 1.00 0.00 N ATOM 909 CA HIS A 59 1.675 7.295 8.546 1.00 0.00 C ATOM 910 C HIS A 59 1.378 8.749 8.920 1.00 0.00 C ATOM 911 O HIS A 59 0.609 9.012 9.843 1.00 0.00 O ATOM 912 CB HIS A 59 3.172 7.009 8.419 1.00 0.00 C ATOM 913 CG HIS A 59 3.836 6.623 9.720 1.00 0.00 C ATOM 914 ND1 HIS A 59 3.966 7.498 10.784 1.00 0.00 N ATOM 915 CD2 HIS A 59 4.405 5.448 10.116 1.00 0.00 C ATOM 916 CE1 HIS A 59 4.587 6.868 11.770 1.00 0.00 C ATOM 917 NE2 HIS A 59 4.858 5.598 11.354 1.00 0.00 N ATOM 0 H HIS A 59 1.586 6.697 6.540 1.00 0.00 H new ATOM 0 HA HIS A 59 1.313 6.666 9.359 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.318 6.206 7.696 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.668 7.893 8.018 1.00 0.00 H new ATOM 0 HD2 HIS A 59 4.475 4.548 9.522 1.00 0.00 H new ATOM 0 HE1 HIS A 59 4.835 7.287 12.734 1.00 0.00 H new ATOM 0 HE2 HIS A 59 5.331 4.881 11.904 1.00 0.00 H new ATOM 925 N THR A 60 2.004 9.655 8.184 1.00 0.00 N ATOM 926 CA THR A 60 1.817 11.075 8.426 1.00 0.00 C ATOM 927 C THR A 60 0.334 11.391 8.627 1.00 0.00 C ATOM 928 O THR A 60 -0.072 11.824 9.705 1.00 0.00 O ATOM 929 CB THR A 60 2.449 11.841 7.262 1.00 0.00 C ATOM 930 OG1 THR A 60 3.850 11.656 7.444 1.00 0.00 O ATOM 931 CG2 THR A 60 2.254 13.354 7.381 1.00 0.00 C ATOM 0 H THR A 60 2.642 9.433 7.419 1.00 0.00 H new ATOM 0 HA THR A 60 2.311 11.387 9.346 1.00 0.00 H new ATOM 0 HB THR A 60 2.019 11.493 6.323 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.337 12.119 6.730 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.721 13.849 6.530 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.189 13.584 7.394 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.713 13.709 8.304 1.00 0.00 H new ATOM 939 N SER A 61 -0.435 11.163 7.573 1.00 0.00 N ATOM 940 CA SER A 61 -1.865 11.418 7.620 1.00 0.00 C ATOM 941 C SER A 61 -2.491 10.672 8.801 1.00 0.00 C ATOM 942 O SER A 61 -3.029 11.293 9.716 1.00 0.00 O ATOM 943 CB SER A 61 -2.542 11.003 6.312 1.00 0.00 C ATOM 944 OG SER A 61 -2.905 12.130 5.518 1.00 0.00 O ATOM 0 H SER A 61 -0.095 10.804 6.681 1.00 0.00 H new ATOM 0 HA SER A 61 -2.017 12.489 7.753 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.870 10.360 5.744 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.432 10.415 6.535 1.00 0.00 H new ATOM 0 HG SER A 61 -3.333 11.824 4.691 1.00 0.00 H new ATOM 950 N GLY A 62 -2.399 9.352 8.742 1.00 0.00 N ATOM 951 CA GLY A 62 -2.949 8.516 9.795 1.00 0.00 C ATOM 952 C GLY A 62 -4.334 7.990 9.410 1.00 0.00 C ATOM 953 O GLY A 62 -5.102 7.566 10.272 1.00 0.00 O ATOM 0 H GLY A 62 -1.952 8.841 7.981 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.278 7.678 9.987 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.018 9.088 10.720 1.00 0.00 H new ATOM 957 N GLN A 63 -4.610 8.036 8.115 1.00 0.00 N ATOM 958 CA GLN A 63 -5.889 7.569 7.606 1.00 0.00 C ATOM 959 C GLN A 63 -5.720 6.223 6.899 1.00 0.00 C ATOM 960 O GLN A 63 -4.616 5.683 6.841 1.00 0.00 O ATOM 961 CB GLN A 63 -6.517 8.604 6.671 1.00 0.00 C ATOM 962 CG GLN A 63 -6.494 9.998 7.301 1.00 0.00 C ATOM 963 CD GLN A 63 -6.418 11.085 6.227 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.253 11.178 5.342 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.374 11.899 6.352 1.00 0.00 N ATOM 0 H GLN A 63 -3.971 8.389 7.403 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.565 7.431 8.450 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.976 8.620 5.725 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.545 8.320 6.446 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -7.389 10.142 7.906 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.639 10.084 7.971 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.712 11.766 7.116 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.235 12.657 5.683 1.00 0.00 H new ATOM 974 N GLU A 64 -6.830 5.720 6.380 1.00 0.00 N ATOM 975 CA GLU A 64 -6.818 4.447 5.679 1.00 0.00 C ATOM 976 C GLU A 64 -7.621 4.549 4.381 1.00 0.00 C ATOM 977 O GLU A 64 -8.835 4.745 4.411 1.00 0.00 O ATOM 978 CB GLU A 64 -7.356 3.326 6.570 1.00 0.00 C ATOM 979 CG GLU A 64 -6.497 3.164 7.826 1.00 0.00 C ATOM 980 CD GLU A 64 -7.171 2.230 8.834 1.00 0.00 C ATOM 981 OE1 GLU A 64 -7.938 1.357 8.374 1.00 0.00 O ATOM 982 OE2 GLU A 64 -6.903 2.411 10.042 1.00 0.00 O ATOM 0 H GLU A 64 -7.744 6.171 6.431 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.786 4.202 5.427 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.385 3.545 6.855 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.372 2.389 6.013 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.519 2.766 7.554 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.328 4.139 8.284 1.00 0.00 H new ATOM 989 N GLY A 65 -6.911 4.410 3.271 1.00 0.00 N ATOM 990 CA GLY A 65 -7.542 4.483 1.964 1.00 0.00 C ATOM 991 C GLY A 65 -6.978 3.419 1.021 1.00 0.00 C ATOM 992 O GLY A 65 -6.080 2.666 1.396 1.00 0.00 O ATOM 0 H GLY A 65 -5.904 4.247 3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.619 4.347 2.068 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.385 5.473 1.536 1.00 0.00 H new ATOM 996 N LEU A 66 -7.527 3.390 -0.184 1.00 0.00 N ATOM 997 CA LEU A 66 -7.089 2.430 -1.183 1.00 0.00 C ATOM 998 C LEU A 66 -5.893 3.003 -1.945 1.00 0.00 C ATOM 999 O LEU A 66 -5.905 4.168 -2.342 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.257 2.026 -2.085 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.370 1.214 -1.419 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.606 1.138 -2.317 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.869 -0.174 -1.015 1.00 0.00 C ATOM 0 H LEU A 66 -8.271 4.016 -0.491 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.752 1.510 -0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.696 2.931 -2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.862 1.447 -2.920 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.667 1.728 -0.505 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.382 0.555 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.977 2.144 -2.512 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.342 0.660 -3.260 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.679 -0.730 -0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.528 -0.710 -1.901 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.042 -0.072 -0.312 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.888 2.159 -2.127 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.687 2.568 -2.835 1.00 0.00 C ATOM 1017 C LEU A 67 -3.527 1.714 -4.095 1.00 0.00 C ATOM 1018 O LEU A 67 -3.850 0.527 -4.090 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.474 2.521 -1.903 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.704 3.833 -1.738 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.764 3.770 -0.532 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.962 4.199 -3.025 1.00 0.00 C ATOM 0 H LEU A 67 -4.881 1.194 -1.797 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.771 3.605 -3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.809 2.193 -0.919 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.785 1.762 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.423 4.629 -1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.229 4.715 -0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.345 3.590 0.373 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.048 2.960 -0.671 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.423 5.135 -2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.255 3.408 -3.275 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.679 4.315 -3.838 1.00 0.00 H new ATOM 1034 N ALA A 68 -3.028 2.352 -5.143 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.822 1.666 -6.408 1.00 0.00 C ATOM 1036 C ALA A 68 -1.714 0.623 -6.242 1.00 0.00 C ATOM 1037 O ALA A 68 -0.608 0.950 -5.815 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.501 2.690 -7.498 1.00 0.00 C ATOM 0 H ALA A 68 -2.760 3.336 -5.143 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.727 1.140 -6.712 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.347 2.176 -8.446 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.331 3.390 -7.596 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.596 3.236 -7.230 1.00 0.00 H new ATOM 1044 N ALA A 69 -2.050 -0.610 -6.590 1.00 0.00 N ATOM 1045 CA ALA A 69 -1.098 -1.703 -6.486 1.00 0.00 C ATOM 1046 C ALA A 69 0.141 -1.376 -7.323 1.00 0.00 C ATOM 1047 O ALA A 69 1.258 -1.729 -6.949 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.768 -3.008 -6.921 1.00 0.00 C ATOM 0 H ALA A 69 -2.968 -0.877 -6.944 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.774 -1.832 -5.453 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.054 -3.827 -6.843 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.624 -3.210 -6.277 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.105 -2.917 -7.954 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.100 -0.705 -8.440 1.00 0.00 N ATOM 1055 CA GLY A 70 0.982 -0.326 -9.333 1.00 0.00 C ATOM 1056 C GLY A 70 1.522 1.062 -8.983 1.00 0.00 C ATOM 1057 O GLY A 70 1.853 1.845 -9.871 1.00 0.00 O ATOM 0 H GLY A 70 -1.028 -0.414 -8.747 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.786 -1.060 -9.268 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.627 -0.333 -10.363 1.00 0.00 H new ATOM 1061 N ALA A 71 1.593 1.325 -7.686 1.00 0.00 N ATOM 1062 CA ALA A 71 2.086 2.605 -7.208 1.00 0.00 C ATOM 1063 C ALA A 71 2.729 2.417 -5.832 1.00 0.00 C ATOM 1064 O ALA A 71 2.841 3.369 -5.060 1.00 0.00 O ATOM 1065 CB ALA A 71 0.940 3.617 -7.183 1.00 0.00 C ATOM 0 H ALA A 71 1.317 0.673 -6.952 1.00 0.00 H new ATOM 0 HA ALA A 71 2.851 2.996 -7.879 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.310 4.577 -6.824 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.538 3.736 -8.189 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.154 3.260 -6.518 1.00 0.00 H new ATOM 1071 N LEU A 72 3.133 1.184 -5.566 1.00 0.00 N ATOM 1072 CA LEU A 72 3.761 0.859 -4.297 1.00 0.00 C ATOM 1073 C LEU A 72 5.068 0.107 -4.556 1.00 0.00 C ATOM 1074 O LEU A 72 5.212 -0.558 -5.581 1.00 0.00 O ATOM 1075 CB LEU A 72 2.785 0.102 -3.394 1.00 0.00 C ATOM 1076 CG LEU A 72 1.459 0.808 -3.099 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.400 -0.191 -2.628 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.657 1.949 -2.099 1.00 0.00 C ATOM 0 H LEU A 72 3.038 0.397 -6.208 1.00 0.00 H new ATOM 0 HA LEU A 72 4.019 1.770 -3.756 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.566 -0.861 -3.855 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.283 -0.104 -2.446 1.00 0.00 H new ATOM 0 HG LEU A 72 1.093 1.252 -4.025 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.532 0.336 -2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.233 -0.938 -3.404 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.744 -0.684 -1.718 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.700 2.434 -1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.056 1.550 -1.166 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.356 2.677 -2.511 1.00 0.00 H new ATOM 1090 N ARG A 73 5.986 0.237 -3.611 1.00 0.00 N ATOM 1091 CA ARG A 73 7.276 -0.422 -3.725 1.00 0.00 C ATOM 1092 C ARG A 73 7.772 -0.861 -2.345 1.00 0.00 C ATOM 1093 O ARG A 73 7.179 -0.506 -1.327 1.00 0.00 O ATOM 1094 CB ARG A 73 8.314 0.505 -4.361 1.00 0.00 C ATOM 1095 CG ARG A 73 8.486 1.783 -3.537 1.00 0.00 C ATOM 1096 CD ARG A 73 9.857 1.817 -2.857 1.00 0.00 C ATOM 1097 NE ARG A 73 10.296 3.219 -2.675 1.00 0.00 N ATOM 1098 CZ ARG A 73 11.496 3.573 -2.196 1.00 0.00 C ATOM 1099 NH1 ARG A 73 12.383 2.632 -1.848 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.809 4.870 -2.065 1.00 0.00 N ATOM 0 H ARG A 73 5.863 0.789 -2.762 1.00 0.00 H new ATOM 0 HA ARG A 73 7.146 -1.296 -4.363 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.270 -0.013 -4.439 1.00 0.00 H new ATOM 0 HB3 ARG A 73 8.006 0.760 -5.375 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.375 2.654 -4.183 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.701 1.843 -2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.806 1.315 -1.891 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.585 1.274 -3.460 1.00 0.00 H new ATOM 0 HE ARG A 73 9.645 3.961 -2.930 1.00 0.00 H new ATOM 0 HH11 ARG A 73 12.145 1.645 -1.948 1.00 0.00 H new ATOM 0 HH12 ARG A 73 13.296 2.902 -1.483 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.134 5.587 -2.330 1.00 0.00 H new ATOM 0 HH22 ARG A 73 12.723 5.140 -1.700 1.00 0.00 H new ATOM 1114 N GLU A 74 8.853 -1.626 -2.356 1.00 0.00 N ATOM 1115 CA GLU A 74 9.435 -2.117 -1.118 1.00 0.00 C ATOM 1116 C GLU A 74 10.481 -1.130 -0.595 1.00 0.00 C ATOM 1117 O GLU A 74 11.563 -1.006 -1.166 1.00 0.00 O ATOM 1118 CB GLU A 74 10.042 -3.508 -1.312 1.00 0.00 C ATOM 1119 CG GLU A 74 9.907 -4.346 -0.039 1.00 0.00 C ATOM 1120 CD GLU A 74 11.081 -5.317 0.105 1.00 0.00 C ATOM 1121 OE1 GLU A 74 10.976 -6.423 -0.468 1.00 0.00 O ATOM 1122 OE2 GLU A 74 12.057 -4.931 0.784 1.00 0.00 O ATOM 0 H GLU A 74 9.342 -1.918 -3.202 1.00 0.00 H new ATOM 0 HA GLU A 74 8.642 -2.203 -0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.544 -4.014 -2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 74 11.094 -3.416 -1.581 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.865 -3.690 0.830 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.970 -4.903 -0.064 1.00 0.00 H new ATOM 1129 N ARG A 75 10.120 -0.452 0.485 1.00 0.00 N ATOM 1130 CA ARG A 75 11.014 0.520 1.091 1.00 0.00 C ATOM 1131 C ARG A 75 12.433 -0.044 1.176 1.00 0.00 C ATOM 1132 O ARG A 75 12.673 -1.027 1.876 1.00 0.00 O ATOM 1133 CB ARG A 75 10.540 0.904 2.495 1.00 0.00 C ATOM 1134 CG ARG A 75 11.351 2.078 3.046 1.00 0.00 C ATOM 1135 CD ARG A 75 11.001 2.347 4.511 1.00 0.00 C ATOM 1136 NE ARG A 75 11.945 3.332 5.084 1.00 0.00 N ATOM 1137 CZ ARG A 75 11.721 4.018 6.213 1.00 0.00 C ATOM 1138 NH1 ARG A 75 10.585 3.829 6.897 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.634 4.892 6.658 1.00 0.00 N ATOM 0 H ARG A 75 9.221 -0.557 0.956 1.00 0.00 H new ATOM 0 HA ARG A 75 11.011 1.410 0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.483 1.169 2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.635 0.047 3.162 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.416 1.863 2.956 1.00 0.00 H new ATOM 0 HG3 ARG A 75 11.155 2.971 2.452 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.980 2.722 4.587 1.00 0.00 H new ATOM 0 HD3 ARG A 75 11.042 1.418 5.080 1.00 0.00 H new ATOM 0 HE ARG A 75 12.821 3.499 4.589 1.00 0.00 H new ATOM 0 HH11 ARG A 75 9.891 3.163 6.558 1.00 0.00 H new ATOM 0 HH12 ARG A 75 10.414 4.351 7.756 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.499 5.035 6.137 1.00 0.00 H new ATOM 0 HH22 ARG A 75 12.464 5.414 7.517 1.00 0.00 H new