USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.031 X(o=-0.031,f=0) USER MOD Single : A 32 ASN :FLIP amide:sc= -1.15 F(o=-3.2!,f=-1.1) USER MOD Single : A 33 GLN : amide:sc= -0.259 K(o=-0.26,f=-2.4!) USER MOD Single : A 40 LYS NZ :NH3+ -142:sc= -0.0554 (180deg=-1.17) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.319 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -115:sc= -0.0247 (180deg=-0.51) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 -9.349 21.257 0.002 1.00 0.00 N ATOM 153 CA LYS A 8 -7.974 20.867 0.299 1.00 0.00 C ATOM 154 C LYS A 8 -7.012 21.398 -0.759 1.00 0.00 C ATOM 155 O LYS A 8 -5.845 21.659 -0.473 1.00 0.00 O ATOM 156 CB LYS A 8 -7.862 19.344 0.390 1.00 0.00 C ATOM 157 CG LYS A 8 -8.447 18.617 -0.811 1.00 0.00 C ATOM 158 CD LYS A 8 -9.507 17.609 -0.395 1.00 0.00 C ATOM 159 CE LYS A 8 -10.613 17.504 -1.431 1.00 0.00 C ATOM 160 NZ LYS A 8 -11.902 17.069 -0.827 1.00 0.00 N ATOM 0 HA LYS A 8 -7.701 21.303 1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.812 19.071 0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.370 19.004 1.293 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.883 19.342 -1.498 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.650 18.106 -1.351 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.046 16.632 -0.254 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.933 17.902 0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.748 18.470 -1.917 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.318 16.796 -2.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.630 17.010 -1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.781 16.135 -0.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.197 17.757 -0.106 1.00 0.00 H new ATOM 174 N ARG A 9 -7.506 21.556 -1.982 1.00 0.00 N ATOM 175 CA ARG A 9 -6.684 22.056 -3.079 1.00 0.00 C ATOM 176 C ARG A 9 -6.012 23.375 -2.712 1.00 0.00 C ATOM 177 O ARG A 9 -4.991 23.741 -3.294 1.00 0.00 O ATOM 178 CB ARG A 9 -7.529 22.234 -4.341 1.00 0.00 C ATOM 179 CG ARG A 9 -8.768 23.090 -4.126 1.00 0.00 C ATOM 180 CD ARG A 9 -8.956 24.093 -5.254 1.00 0.00 C ATOM 181 NE ARG A 9 -7.841 25.031 -5.341 1.00 0.00 N ATOM 182 CZ ARG A 9 -7.571 25.764 -6.418 1.00 0.00 C ATOM 183 NH1 ARG A 9 -8.332 25.671 -7.501 1.00 0.00 N ATOM 184 NH2 ARG A 9 -6.536 26.595 -6.412 1.00 0.00 N ATOM 0 H ARG A 9 -8.470 21.346 -2.239 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.905 21.319 -3.272 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.915 22.687 -5.119 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.834 21.253 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.647 22.449 -4.058 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.685 23.620 -3.177 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.057 23.561 -6.200 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.883 24.645 -5.098 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.233 25.130 -4.528 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.129 25.035 -7.511 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.120 26.236 -8.323 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.948 26.671 -5.582 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.329 27.157 -7.237 1.00 0.00 H new ATOM 198 N THR A 10 -6.583 24.082 -1.744 1.00 0.00 N ATOM 199 CA THR A 10 -6.024 25.353 -1.312 1.00 0.00 C ATOM 200 C THR A 10 -4.743 25.150 -0.511 1.00 0.00 C ATOM 201 O THR A 10 -3.910 26.051 -0.423 1.00 0.00 O ATOM 202 CB THR A 10 -7.032 26.125 -0.472 1.00 0.00 C ATOM 203 OG1 THR A 10 -8.225 26.357 -1.200 1.00 0.00 O ATOM 204 CG2 THR A 10 -6.501 27.459 -0.010 1.00 0.00 C ATOM 0 H THR A 10 -7.427 23.798 -1.247 1.00 0.00 H new ATOM 0 HA THR A 10 -5.787 25.927 -2.208 1.00 0.00 H new ATOM 0 HB THR A 10 -7.230 25.503 0.401 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.859 26.853 -0.640 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.260 27.967 0.584 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.608 27.305 0.596 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.250 28.071 -0.877 1.00 0.00 H new ATOM 212 N LEU A 11 -4.579 23.961 0.066 1.00 0.00 N ATOM 213 CA LEU A 11 -3.383 23.655 0.849 1.00 0.00 C ATOM 214 C LEU A 11 -2.119 23.993 0.060 1.00 0.00 C ATOM 215 O LEU A 11 -1.043 24.164 0.633 1.00 0.00 O ATOM 216 CB LEU A 11 -3.370 22.177 1.250 1.00 0.00 C ATOM 217 CG LEU A 11 -4.078 21.858 2.568 1.00 0.00 C ATOM 218 CD1 LEU A 11 -5.475 22.461 2.587 1.00 0.00 C ATOM 219 CD2 LEU A 11 -4.141 20.354 2.785 1.00 0.00 C ATOM 0 H LEU A 11 -5.254 23.198 0.007 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.403 24.266 1.752 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.837 21.596 0.454 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.334 21.845 1.322 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.505 22.301 3.383 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.961 22.223 3.533 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.406 23.543 2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.060 22.050 1.764 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.648 20.143 3.727 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.691 19.891 1.966 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.130 19.949 2.818 1.00 0.00 H new ATOM 231 N ARG A 12 -2.266 24.099 -1.258 1.00 0.00 N ATOM 232 CA ARG A 12 -1.152 24.429 -2.131 1.00 0.00 C ATOM 233 C ARG A 12 -0.717 25.881 -1.940 1.00 0.00 C ATOM 234 O ARG A 12 0.424 26.240 -2.230 1.00 0.00 O ATOM 235 CB ARG A 12 -1.542 24.184 -3.590 1.00 0.00 C ATOM 236 CG ARG A 12 -0.948 22.912 -4.172 1.00 0.00 C ATOM 237 CD ARG A 12 -1.471 22.640 -5.574 1.00 0.00 C ATOM 238 NE ARG A 12 -1.433 21.217 -5.905 1.00 0.00 N ATOM 239 CZ ARG A 12 -1.470 20.742 -7.148 1.00 0.00 C ATOM 240 NH1 ARG A 12 -1.548 21.571 -8.182 1.00 0.00 N ATOM 241 NH2 ARG A 12 -1.430 19.433 -7.359 1.00 0.00 N ATOM 0 H ARG A 12 -3.152 23.960 -1.743 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.311 23.786 -1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.628 24.135 -3.664 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.220 25.034 -4.191 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.138 22.996 -4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.187 22.069 -3.524 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.495 23.004 -5.656 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.876 23.197 -6.298 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.375 20.548 -5.138 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.580 22.579 -8.027 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.576 21.200 -9.132 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.371 18.791 -6.569 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.458 19.069 -8.311 1.00 0.00 H new ATOM 255 N ARG A 13 -1.633 26.710 -1.447 1.00 0.00 N ATOM 256 CA ARG A 13 -1.339 28.118 -1.214 1.00 0.00 C ATOM 257 C ARG A 13 -0.293 28.275 -0.117 1.00 0.00 C ATOM 258 O ARG A 13 0.654 29.050 -0.253 1.00 0.00 O ATOM 259 CB ARG A 13 -2.616 28.868 -0.830 1.00 0.00 C ATOM 260 CG ARG A 13 -3.452 29.298 -2.025 1.00 0.00 C ATOM 261 CD ARG A 13 -3.237 30.766 -2.357 1.00 0.00 C ATOM 262 NE ARG A 13 -1.831 31.070 -2.607 1.00 0.00 N ATOM 263 CZ ARG A 13 -1.202 30.789 -3.746 1.00 0.00 C ATOM 264 NH1 ARG A 13 -1.852 30.199 -4.742 1.00 0.00 N ATOM 265 NH2 ARG A 13 0.079 31.100 -3.889 1.00 0.00 N ATOM 0 H ARG A 13 -2.583 26.430 -1.202 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.941 28.542 -2.136 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.221 28.232 -0.184 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.348 29.750 -0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.194 28.687 -2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.507 29.122 -1.814 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.827 31.029 -3.235 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.600 31.381 -1.533 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.299 31.525 -1.865 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.838 29.959 -4.636 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.366 29.986 -5.613 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.582 31.554 -3.127 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.562 30.885 -4.761 1.00 0.00 H new ATOM 279 N LEU A 14 -0.470 27.532 0.972 1.00 0.00 N ATOM 280 CA LEU A 14 0.458 27.586 2.095 1.00 0.00 C ATOM 281 C LEU A 14 1.875 27.231 1.653 1.00 0.00 C ATOM 282 O LEU A 14 2.823 27.965 1.931 1.00 0.00 O ATOM 283 CB LEU A 14 0.003 26.635 3.204 1.00 0.00 C ATOM 284 CG LEU A 14 -0.900 27.264 4.266 1.00 0.00 C ATOM 285 CD1 LEU A 14 -2.273 27.566 3.688 1.00 0.00 C ATOM 286 CD2 LEU A 14 -1.018 26.346 5.473 1.00 0.00 C ATOM 0 H LEU A 14 -1.248 26.885 1.100 1.00 0.00 H new ATOM 0 HA LEU A 14 0.464 28.606 2.479 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.526 25.797 2.749 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.886 26.226 3.696 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.451 28.203 4.589 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.902 28.013 4.458 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.172 28.260 2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.731 26.641 3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.664 26.808 6.220 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.445 25.392 5.164 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.030 26.179 5.901 1.00 0.00 H new ATOM 298 N LEU A 15 2.014 26.099 0.967 1.00 0.00 N ATOM 299 CA LEU A 15 3.322 25.657 0.496 1.00 0.00 C ATOM 300 C LEU A 15 3.870 26.603 -0.569 1.00 0.00 C ATOM 301 O LEU A 15 4.963 27.144 -0.421 1.00 0.00 O ATOM 302 CB LEU A 15 3.251 24.227 -0.052 1.00 0.00 C ATOM 303 CG LEU A 15 2.087 23.939 -1.006 1.00 0.00 C ATOM 304 CD1 LEU A 15 2.564 23.954 -2.450 1.00 0.00 C ATOM 305 CD2 LEU A 15 1.443 22.601 -0.671 1.00 0.00 C ATOM 0 H LEU A 15 1.243 25.476 0.727 1.00 0.00 H new ATOM 0 HA LEU A 15 4.001 25.669 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.185 24.009 -0.571 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.186 23.538 0.790 1.00 0.00 H new ATOM 0 HG LEU A 15 1.339 24.722 -0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.724 23.748 -3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.980 24.934 -2.686 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.331 23.192 -2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.618 22.412 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.184 21.807 -0.766 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.065 22.625 0.351 1.00 0.00 H new ATOM 317 N GLN A 16 3.108 26.782 -1.647 1.00 0.00 N ATOM 318 CA GLN A 16 3.503 27.651 -2.760 1.00 0.00 C ATOM 319 C GLN A 16 4.347 28.844 -2.311 1.00 0.00 C ATOM 320 O GLN A 16 5.478 29.019 -2.767 1.00 0.00 O ATOM 321 CB GLN A 16 2.258 28.159 -3.483 1.00 0.00 C ATOM 322 CG GLN A 16 1.774 27.232 -4.586 1.00 0.00 C ATOM 323 CD GLN A 16 1.932 27.835 -5.968 1.00 0.00 C ATOM 324 OE1 GLN A 16 2.830 27.460 -6.722 1.00 0.00 O ATOM 325 NE2 GLN A 16 1.056 28.773 -6.307 1.00 0.00 N ATOM 0 H GLN A 16 2.202 26.331 -1.776 1.00 0.00 H new ATOM 0 HA GLN A 16 4.119 27.050 -3.429 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.457 28.295 -2.757 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.471 29.139 -3.911 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.329 26.295 -4.537 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.725 26.990 -4.417 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.328 29.052 -5.650 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.111 29.214 -7.225 1.00 0.00 H new ATOM 334 N GLU A 17 3.791 29.670 -1.428 1.00 0.00 N ATOM 335 CA GLU A 17 4.495 30.852 -0.935 1.00 0.00 C ATOM 336 C GLU A 17 5.898 30.505 -0.448 1.00 0.00 C ATOM 337 O GLU A 17 6.842 31.268 -0.651 1.00 0.00 O ATOM 338 CB GLU A 17 3.699 31.508 0.195 1.00 0.00 C ATOM 339 CG GLU A 17 2.739 32.586 -0.281 1.00 0.00 C ATOM 340 CD GLU A 17 1.882 33.141 0.839 1.00 0.00 C ATOM 341 OE1 GLU A 17 0.895 32.475 1.218 1.00 0.00 O ATOM 342 OE2 GLU A 17 2.198 34.242 1.338 1.00 0.00 O ATOM 0 H GLU A 17 2.856 29.543 -1.039 1.00 0.00 H new ATOM 0 HA GLU A 17 4.590 31.552 -1.765 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.135 30.740 0.724 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.395 31.944 0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.307 33.398 -0.735 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.094 32.175 -1.058 1.00 0.00 H new ATOM 349 N ARG A 18 6.027 29.357 0.209 1.00 0.00 N ATOM 350 CA ARG A 18 7.312 28.917 0.742 1.00 0.00 C ATOM 351 C ARG A 18 8.220 28.319 -0.342 1.00 0.00 C ATOM 352 O ARG A 18 9.172 27.605 -0.032 1.00 0.00 O ATOM 353 CB ARG A 18 7.084 27.917 1.886 1.00 0.00 C ATOM 354 CG ARG A 18 6.941 26.460 1.456 1.00 0.00 C ATOM 355 CD ARG A 18 7.543 25.516 2.485 1.00 0.00 C ATOM 356 NE ARG A 18 6.572 24.535 2.963 1.00 0.00 N ATOM 357 CZ ARG A 18 5.606 24.813 3.835 1.00 0.00 C ATOM 358 NH1 ARG A 18 5.478 26.039 4.326 1.00 0.00 N ATOM 359 NH2 ARG A 18 4.765 23.861 4.218 1.00 0.00 N ATOM 0 H ARG A 18 5.256 28.713 0.386 1.00 0.00 H new ATOM 0 HA ARG A 18 7.831 29.793 1.130 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.917 27.993 2.585 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.185 28.209 2.429 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.887 26.222 1.315 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.432 26.313 0.494 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.396 24.998 2.046 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.921 26.093 3.329 1.00 0.00 H new ATOM 0 HE ARG A 18 6.638 23.581 2.608 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.122 26.775 4.035 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.736 26.246 4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.859 22.917 3.844 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.024 24.073 4.886 1.00 0.00 H new ATOM 556 N ASN A 32 4.971 11.552 -0.606 1.00 0.00 N ATOM 557 CA ASN A 32 3.830 12.443 -0.815 1.00 0.00 C ATOM 558 C ASN A 32 2.789 11.818 -1.744 1.00 0.00 C ATOM 559 O ASN A 32 1.665 11.541 -1.331 1.00 0.00 O ATOM 560 CB ASN A 32 4.304 13.780 -1.388 1.00 0.00 C ATOM 561 CG ASN A 32 3.770 14.966 -0.609 1.00 0.00 C ATOM 562 OD1 ASN A 32 2.507 14.891 -0.208 1.00 0.00 O flip ATOM 563 ND2 ASN A 32 4.486 15.938 -0.369 1.00 0.00 N flip ATOM 0 HA ASN A 32 3.358 12.609 0.153 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.394 13.808 -1.384 1.00 0.00 H new ATOM 0 HB3 ASN A 32 3.987 13.859 -2.428 1.00 0.00 H new ATOM 0 HD21 ASN A 32 5.452 15.953 -0.697 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.114 16.728 0.158 1.00 0.00 H new ATOM 570 N GLN A 33 3.172 11.604 -3.000 1.00 0.00 N ATOM 571 CA GLN A 33 2.267 11.017 -3.988 1.00 0.00 C ATOM 572 C GLN A 33 1.637 9.725 -3.474 1.00 0.00 C ATOM 573 O GLN A 33 0.567 9.325 -3.930 1.00 0.00 O ATOM 574 CB GLN A 33 3.004 10.750 -5.296 1.00 0.00 C ATOM 575 CG GLN A 33 4.125 9.731 -5.172 1.00 0.00 C ATOM 576 CD GLN A 33 4.207 8.804 -6.369 1.00 0.00 C ATOM 577 OE1 GLN A 33 3.469 8.959 -7.341 1.00 0.00 O ATOM 578 NE2 GLN A 33 5.108 7.830 -6.302 1.00 0.00 N ATOM 0 H GLN A 33 4.100 11.827 -3.359 1.00 0.00 H new ATOM 0 HA GLN A 33 1.468 11.736 -4.167 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.289 10.400 -6.040 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.418 11.688 -5.667 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.075 10.254 -5.056 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.975 9.139 -4.269 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.700 7.738 -5.476 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.208 7.174 -7.076 1.00 0.00 H new ATOM 587 N ALA A 34 2.295 9.086 -2.513 1.00 0.00 N ATOM 588 CA ALA A 34 1.784 7.860 -1.928 1.00 0.00 C ATOM 589 C ALA A 34 0.527 8.179 -1.149 1.00 0.00 C ATOM 590 O ALA A 34 -0.534 7.624 -1.410 1.00 0.00 O ATOM 591 CB ALA A 34 2.829 7.212 -1.032 1.00 0.00 C ATOM 0 H ALA A 34 3.184 9.400 -2.125 1.00 0.00 H new ATOM 0 HA ALA A 34 1.549 7.149 -2.720 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.424 6.295 -0.605 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.717 6.977 -1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.096 7.899 -0.229 1.00 0.00 H new ATOM 597 N LEU A 35 0.649 9.114 -0.214 1.00 0.00 N ATOM 598 CA LEU A 35 -0.493 9.544 0.574 1.00 0.00 C ATOM 599 C LEU A 35 -1.441 10.324 -0.325 1.00 0.00 C ATOM 600 O LEU A 35 -2.660 10.262 -0.172 1.00 0.00 O ATOM 601 CB LEU A 35 -0.053 10.414 1.754 1.00 0.00 C ATOM 602 CG LEU A 35 1.341 10.109 2.307 1.00 0.00 C ATOM 603 CD1 LEU A 35 2.321 11.207 1.919 1.00 0.00 C ATOM 604 CD2 LEU A 35 1.293 9.942 3.819 1.00 0.00 C ATOM 0 H LEU A 35 1.524 9.585 0.014 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.997 8.666 0.979 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.083 11.459 1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.779 10.299 2.559 1.00 0.00 H new ATOM 0 HG LEU A 35 1.686 9.172 1.871 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.307 10.973 2.321 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.379 11.276 0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.980 12.159 2.325 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.294 9.726 4.193 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.926 10.861 4.275 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.625 9.119 4.073 1.00 0.00 H new ATOM 616 N LEU A 36 -0.857 11.059 -1.273 1.00 0.00 N ATOM 617 CA LEU A 36 -1.634 11.852 -2.209 1.00 0.00 C ATOM 618 C LEU A 36 -2.508 10.950 -3.076 1.00 0.00 C ATOM 619 O LEU A 36 -3.720 11.144 -3.152 1.00 0.00 O ATOM 620 CB LEU A 36 -0.715 12.730 -3.074 1.00 0.00 C ATOM 621 CG LEU A 36 -0.880 14.238 -2.856 1.00 0.00 C ATOM 622 CD1 LEU A 36 0.442 14.867 -2.437 1.00 0.00 C ATOM 623 CD2 LEU A 36 -1.418 14.911 -4.113 1.00 0.00 C ATOM 0 H LEU A 36 0.152 11.117 -1.408 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.288 12.513 -1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.321 12.458 -2.871 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.903 12.506 -4.124 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.602 14.388 -2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.304 15.938 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.783 14.411 -1.507 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.186 14.703 -3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.527 15.981 -3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.724 14.749 -4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.389 14.485 -4.367 1.00 0.00 H new ATOM 635 N ARG A 37 -1.911 9.931 -3.695 1.00 0.00 N ATOM 636 CA ARG A 37 -2.686 9.002 -4.511 1.00 0.00 C ATOM 637 C ARG A 37 -3.812 8.432 -3.678 1.00 0.00 C ATOM 638 O ARG A 37 -4.890 8.134 -4.186 1.00 0.00 O ATOM 639 CB ARG A 37 -1.802 7.884 -5.073 1.00 0.00 C ATOM 640 CG ARG A 37 -1.235 6.953 -4.012 1.00 0.00 C ATOM 641 CD ARG A 37 -1.242 5.504 -4.477 1.00 0.00 C ATOM 642 NE ARG A 37 -1.861 4.619 -3.493 1.00 0.00 N ATOM 643 CZ ARG A 37 -2.337 3.409 -3.779 1.00 0.00 C ATOM 644 NH1 ARG A 37 -2.265 2.935 -5.017 1.00 0.00 N ATOM 645 NH2 ARG A 37 -2.887 2.670 -2.825 1.00 0.00 N ATOM 0 H ARG A 37 -0.912 9.731 -3.648 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.102 9.540 -5.362 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.384 7.297 -5.784 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.977 8.331 -5.628 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.215 7.253 -3.771 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.819 7.045 -3.097 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.780 5.429 -5.422 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.219 5.178 -4.665 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.933 4.948 -2.530 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.843 3.499 -5.755 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.631 2.007 -5.230 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.945 3.029 -1.872 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.252 1.743 -3.044 1.00 0.00 H new ATOM 659 N ILE A 38 -3.570 8.327 -2.381 1.00 0.00 N ATOM 660 CA ILE A 38 -4.593 7.838 -1.477 1.00 0.00 C ATOM 661 C ILE A 38 -5.628 8.927 -1.252 1.00 0.00 C ATOM 662 O ILE A 38 -6.822 8.710 -1.415 1.00 0.00 O ATOM 663 CB ILE A 38 -3.999 7.404 -0.129 1.00 0.00 C ATOM 664 CG1 ILE A 38 -2.830 6.458 -0.374 1.00 0.00 C ATOM 665 CG2 ILE A 38 -5.061 6.742 0.737 1.00 0.00 C ATOM 666 CD1 ILE A 38 -1.882 6.342 0.800 1.00 0.00 C ATOM 0 H ILE A 38 -2.685 8.571 -1.937 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.058 6.964 -1.933 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.638 8.283 0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.219 5.469 -0.614 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.273 6.801 -1.246 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -4.620 6.442 1.688 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.872 7.446 0.920 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.452 5.863 0.225 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.076 5.652 0.550 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.463 7.322 1.027 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.423 5.969 1.669 1.00 0.00 H new ATOM 678 N LEU A 39 -5.155 10.112 -0.897 1.00 0.00 N ATOM 679 CA LEU A 39 -6.040 11.240 -0.669 1.00 0.00 C ATOM 680 C LEU A 39 -6.804 11.606 -1.941 1.00 0.00 C ATOM 681 O LEU A 39 -7.830 12.276 -1.876 1.00 0.00 O ATOM 682 CB LEU A 39 -5.245 12.447 -0.165 1.00 0.00 C ATOM 683 CG LEU A 39 -6.038 13.427 0.702 1.00 0.00 C ATOM 684 CD1 LEU A 39 -5.899 13.071 2.174 1.00 0.00 C ATOM 685 CD2 LEU A 39 -5.576 14.854 0.451 1.00 0.00 C ATOM 0 H LEU A 39 -4.165 10.316 -0.761 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.765 10.951 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.391 12.087 0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.847 12.986 -1.025 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.091 13.354 0.430 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.470 13.779 2.775 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -6.279 12.063 2.342 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.849 13.115 2.461 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.151 15.538 1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.517 14.942 0.695 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -5.728 15.107 -0.598 1.00 0.00 H new ATOM 697 N LYS A 40 -6.310 11.163 -3.100 1.00 0.00 N ATOM 698 CA LYS A 40 -6.973 11.451 -4.372 1.00 0.00 C ATOM 699 C LYS A 40 -7.827 10.273 -4.806 1.00 0.00 C ATOM 700 O LYS A 40 -8.939 10.443 -5.308 1.00 0.00 O ATOM 701 CB LYS A 40 -5.943 11.740 -5.467 1.00 0.00 C ATOM 702 CG LYS A 40 -5.445 13.171 -5.489 1.00 0.00 C ATOM 703 CD LYS A 40 -4.129 13.302 -4.748 1.00 0.00 C ATOM 704 CE LYS A 40 -4.359 13.693 -3.301 1.00 0.00 C ATOM 705 NZ LYS A 40 -4.571 15.159 -3.141 1.00 0.00 N ATOM 0 H LYS A 40 -5.459 10.607 -3.183 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.603 12.328 -4.225 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.091 11.073 -5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.384 11.506 -6.436 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.319 13.500 -6.521 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.189 13.825 -5.034 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.587 12.357 -4.792 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.505 14.051 -5.236 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.227 13.158 -2.915 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.502 13.384 -2.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.108 15.483 -2.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.163 15.660 -3.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.590 15.359 -3.087 1.00 0.00 H new ATOM 719 N GLU A 41 -7.291 9.078 -4.613 1.00 0.00 N ATOM 720 CA GLU A 41 -7.991 7.858 -4.984 1.00 0.00 C ATOM 721 C GLU A 41 -8.797 7.322 -3.821 1.00 0.00 C ATOM 722 O GLU A 41 -9.338 6.218 -3.881 1.00 0.00 O ATOM 723 CB GLU A 41 -6.981 6.807 -5.422 1.00 0.00 C ATOM 724 CG GLU A 41 -5.998 7.313 -6.449 1.00 0.00 C ATOM 725 CD GLU A 41 -6.267 6.772 -7.840 1.00 0.00 C ATOM 726 OE1 GLU A 41 -5.960 5.586 -8.086 1.00 0.00 O ATOM 727 OE2 GLU A 41 -6.784 7.533 -8.684 1.00 0.00 O ATOM 0 H GLU A 41 -6.371 8.927 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.672 8.087 -5.803 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.433 6.454 -4.548 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.515 5.949 -5.832 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.035 8.402 -6.475 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.988 7.036 -6.146 1.00 0.00 H new ATOM 734 N THR A 42 -8.853 8.094 -2.752 1.00 0.00 N ATOM 735 CA THR A 42 -9.566 7.677 -1.571 1.00 0.00 C ATOM 736 C THR A 42 -10.112 8.868 -0.782 1.00 0.00 C ATOM 737 O THR A 42 -10.569 8.713 0.349 1.00 0.00 O ATOM 738 CB THR A 42 -8.628 6.840 -0.711 1.00 0.00 C ATOM 739 OG1 THR A 42 -8.040 5.805 -1.478 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.308 6.202 0.465 1.00 0.00 C ATOM 0 H THR A 42 -8.412 9.011 -2.682 1.00 0.00 H new ATOM 0 HA THR A 42 -10.429 7.083 -1.870 1.00 0.00 H new ATOM 0 HB THR A 42 -7.877 7.537 -0.340 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.439 5.278 -0.911 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.582 5.621 1.034 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.734 6.976 1.103 1.00 0.00 H new ATOM 0 HG23 THR A 42 -10.103 5.545 0.113 1.00 0.00 H new ATOM 748 N GLU A 43 -10.077 10.057 -1.388 1.00 0.00 N ATOM 749 CA GLU A 43 -10.585 11.262 -0.734 1.00 0.00 C ATOM 750 C GLU A 43 -11.991 11.029 -0.203 1.00 0.00 C ATOM 751 O GLU A 43 -12.254 11.184 0.990 1.00 0.00 O ATOM 752 CB GLU A 43 -10.608 12.452 -1.706 1.00 0.00 C ATOM 753 CG GLU A 43 -10.797 12.059 -3.164 1.00 0.00 C ATOM 754 CD GLU A 43 -11.734 12.996 -3.904 1.00 0.00 C ATOM 755 OE1 GLU A 43 -11.569 14.227 -3.769 1.00 0.00 O ATOM 756 OE2 GLU A 43 -12.630 12.499 -4.617 1.00 0.00 O ATOM 0 H GLU A 43 -9.704 10.210 -2.325 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.914 11.492 0.094 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.412 13.129 -1.416 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.674 13.006 -1.608 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.828 12.051 -3.663 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.190 11.043 -3.215 1.00 0.00 H new ATOM 763 N PHE A 44 -12.890 10.661 -1.104 1.00 0.00 N ATOM 764 CA PHE A 44 -14.277 10.409 -0.744 1.00 0.00 C ATOM 765 C PHE A 44 -14.518 8.928 -0.460 1.00 0.00 C ATOM 766 O PHE A 44 -15.517 8.564 0.162 1.00 0.00 O ATOM 767 CB PHE A 44 -15.206 10.880 -1.864 1.00 0.00 C ATOM 768 CG PHE A 44 -16.658 10.881 -1.480 1.00 0.00 C ATOM 769 CD1 PHE A 44 -17.399 9.710 -1.515 1.00 0.00 C ATOM 770 CD2 PHE A 44 -17.283 12.053 -1.085 1.00 0.00 C ATOM 771 CE1 PHE A 44 -18.735 9.709 -1.163 1.00 0.00 C ATOM 772 CE2 PHE A 44 -18.619 12.057 -0.731 1.00 0.00 C ATOM 773 CZ PHE A 44 -19.346 10.883 -0.771 1.00 0.00 C ATOM 0 H PHE A 44 -12.682 10.530 -2.094 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.493 10.969 0.166 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -14.918 11.887 -2.165 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -15.069 10.237 -2.733 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -16.927 8.788 -1.821 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -16.720 12.974 -1.053 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -19.301 8.790 -1.195 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.094 12.977 -0.423 1.00 0.00 H new ATOM 0 HZ PHE A 44 -20.390 10.884 -0.496 1.00 0.00 H new ATOM 783 N LYS A 45 -13.617 8.073 -0.933 1.00 0.00 N ATOM 784 CA LYS A 45 -13.763 6.636 -0.734 1.00 0.00 C ATOM 785 C LYS A 45 -13.685 6.253 0.746 1.00 0.00 C ATOM 786 O LYS A 45 -14.511 5.486 1.237 1.00 0.00 O ATOM 787 CB LYS A 45 -12.691 5.877 -1.521 1.00 0.00 C ATOM 788 CG LYS A 45 -12.499 6.381 -2.943 1.00 0.00 C ATOM 789 CD LYS A 45 -13.812 6.415 -3.709 1.00 0.00 C ATOM 790 CE LYS A 45 -13.605 6.865 -5.147 1.00 0.00 C ATOM 791 NZ LYS A 45 -14.433 6.077 -6.102 1.00 0.00 N ATOM 0 H LYS A 45 -12.784 8.348 -1.453 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.751 6.358 -1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.743 5.951 -0.989 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.957 4.821 -1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.065 7.381 -2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.790 5.738 -3.464 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.267 5.424 -3.698 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.508 7.091 -3.211 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.856 7.922 -5.236 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.552 6.764 -5.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.262 6.415 -7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -14.176 5.071 -6.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.439 6.193 -5.867 1.00 0.00 H new ATOM 805 N LYS A 46 -12.676 6.766 1.447 1.00 0.00 N ATOM 806 CA LYS A 46 -12.489 6.442 2.861 1.00 0.00 C ATOM 807 C LYS A 46 -13.540 7.098 3.757 1.00 0.00 C ATOM 808 O LYS A 46 -13.993 6.491 4.728 1.00 0.00 O ATOM 809 CB LYS A 46 -11.082 6.835 3.323 1.00 0.00 C ATOM 810 CG LYS A 46 -10.790 8.327 3.232 1.00 0.00 C ATOM 811 CD LYS A 46 -10.289 8.885 4.557 1.00 0.00 C ATOM 812 CE LYS A 46 -11.092 10.101 4.992 1.00 0.00 C ATOM 813 NZ LYS A 46 -10.528 10.727 6.220 1.00 0.00 N ATOM 0 H LYS A 46 -11.979 7.404 1.063 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.612 5.363 2.955 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -10.947 6.512 4.355 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.350 6.295 2.722 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.045 8.505 2.457 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.694 8.857 2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.352 8.113 5.324 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.238 9.157 4.464 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.108 10.834 4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -12.125 9.807 5.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.103 11.552 6.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.536 10.036 6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.550 11.031 6.037 1.00 0.00 H new ATOM 827 N ILE A 47 -13.919 8.336 3.450 1.00 0.00 N ATOM 828 CA ILE A 47 -14.906 9.039 4.266 1.00 0.00 C ATOM 829 C ILE A 47 -16.267 8.350 4.219 1.00 0.00 C ATOM 830 O ILE A 47 -16.856 8.063 5.260 1.00 0.00 O ATOM 831 CB ILE A 47 -15.062 10.518 3.855 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.380 10.642 2.366 1.00 0.00 C ATOM 833 CG2 ILE A 47 -13.801 11.296 4.196 1.00 0.00 C ATOM 834 CD1 ILE A 47 -16.860 10.746 2.069 1.00 0.00 C ATOM 0 H ILE A 47 -13.564 8.867 2.655 1.00 0.00 H new ATOM 0 HA ILE A 47 -14.527 9.008 5.288 1.00 0.00 H new ATOM 0 HB ILE A 47 -15.897 10.941 4.414 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.875 11.522 1.967 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.973 9.777 1.843 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -13.925 12.338 3.901 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -13.620 11.242 5.269 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -12.953 10.866 3.663 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -17.010 10.831 0.993 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.368 9.855 2.437 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -17.269 11.627 2.563 1.00 0.00 H new ATOM 846 N LYS A 48 -16.767 8.085 3.016 1.00 0.00 N ATOM 847 CA LYS A 48 -18.062 7.430 2.860 1.00 0.00 C ATOM 848 C LYS A 48 -18.087 6.100 3.608 1.00 0.00 C ATOM 849 O LYS A 48 -19.125 5.683 4.123 1.00 0.00 O ATOM 850 CB LYS A 48 -18.375 7.208 1.377 1.00 0.00 C ATOM 851 CG LYS A 48 -17.491 6.165 0.713 1.00 0.00 C ATOM 852 CD LYS A 48 -17.917 5.908 -0.724 1.00 0.00 C ATOM 853 CE LYS A 48 -17.164 4.733 -1.326 1.00 0.00 C ATOM 854 NZ LYS A 48 -17.513 3.448 -0.659 1.00 0.00 N ATOM 0 H LYS A 48 -16.298 8.312 2.139 1.00 0.00 H new ATOM 0 HA LYS A 48 -18.826 8.081 3.285 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.417 6.905 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.266 8.154 0.847 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -16.454 6.500 0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -17.536 5.235 1.279 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -18.988 5.711 -0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -17.739 6.801 -1.323 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -17.391 4.663 -2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -16.091 4.907 -1.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -16.675 3.071 -0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -18.272 3.611 0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -17.836 2.763 -1.372 1.00 0.00 H new ATOM 868 N VAL A 49 -16.934 5.442 3.666 1.00 0.00 N ATOM 869 CA VAL A 49 -16.812 4.162 4.352 1.00 0.00 C ATOM 870 C VAL A 49 -16.697 4.358 5.862 1.00 0.00 C ATOM 871 O VAL A 49 -17.174 3.534 6.642 1.00 0.00 O ATOM 872 CB VAL A 49 -15.585 3.375 3.854 1.00 0.00 C ATOM 873 CG1 VAL A 49 -15.515 2.009 4.521 1.00 0.00 C ATOM 874 CG2 VAL A 49 -15.621 3.234 2.340 1.00 0.00 C ATOM 0 H VAL A 49 -16.068 5.776 3.244 1.00 0.00 H new ATOM 0 HA VAL A 49 -17.715 3.594 4.129 1.00 0.00 H new ATOM 0 HB VAL A 49 -14.687 3.931 4.125 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.641 1.470 4.155 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -15.438 2.135 5.601 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -16.416 1.442 4.285 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.747 2.675 2.006 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -16.526 2.702 2.046 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -15.616 4.223 1.882 1.00 0.00 H new ATOM 884 N LEU A 50 -16.058 5.452 6.265 1.00 0.00 N ATOM 885 CA LEU A 50 -15.879 5.754 7.682 1.00 0.00 C ATOM 886 C LEU A 50 -17.137 6.384 8.268 1.00 0.00 C ATOM 887 O LEU A 50 -17.430 6.219 9.452 1.00 0.00 O ATOM 888 CB LEU A 50 -14.687 6.693 7.876 1.00 0.00 C ATOM 889 CG LEU A 50 -13.328 6.097 7.506 1.00 0.00 C ATOM 890 CD1 LEU A 50 -12.377 7.189 7.040 1.00 0.00 C ATOM 891 CD2 LEU A 50 -12.738 5.343 8.688 1.00 0.00 C ATOM 0 H LEU A 50 -15.656 6.143 5.632 1.00 0.00 H new ATOM 0 HA LEU A 50 -15.686 4.818 8.206 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.849 7.590 7.278 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.657 7.007 8.919 1.00 0.00 H new ATOM 0 HG LEU A 50 -13.471 5.393 6.686 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -11.415 6.747 6.781 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -12.795 7.687 6.165 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -12.239 7.917 7.840 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -11.771 4.925 8.407 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -12.608 6.026 9.527 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.411 4.536 8.978 1.00 0.00 H new ATOM 903 N GLY A 51 -17.878 7.103 7.433 1.00 0.00 N ATOM 904 CA GLY A 51 -19.097 7.745 7.887 1.00 0.00 C ATOM 905 C GLY A 51 -20.335 6.944 7.539 1.00 0.00 C ATOM 906 O GLY A 51 -21.416 7.506 7.358 1.00 0.00 O ATOM 0 H GLY A 51 -17.656 7.253 6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -19.050 7.886 8.967 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -19.171 8.736 7.439 1.00 0.00 H new ATOM 910 N SER A 52 -20.176 5.629 7.443 1.00 0.00 N ATOM 911 CA SER A 52 -21.288 4.747 7.113 1.00 0.00 C ATOM 912 C SER A 52 -22.393 4.850 8.159 1.00 0.00 C ATOM 913 O SER A 52 -23.571 4.671 7.851 1.00 0.00 O ATOM 914 CB SER A 52 -20.805 3.300 7.007 1.00 0.00 C ATOM 915 OG SER A 52 -21.798 2.471 6.429 1.00 0.00 O ATOM 0 H SER A 52 -19.287 5.150 7.589 1.00 0.00 H new ATOM 0 HA SER A 52 -21.693 5.059 6.150 1.00 0.00 H new ATOM 0 HB2 SER A 52 -19.898 3.260 6.404 1.00 0.00 H new ATOM 0 HB3 SER A 52 -20.547 2.926 7.998 1.00 0.00 H new ATOM 0 HG SER A 52 -21.464 1.552 6.371 1.00 0.00 H new