USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=4 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+ -148:sc= -0.487 (180deg=-0.543) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00198 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 -11.575 18.616 -0.383 1.00 0.00 N ATOM 153 CA LYS A 8 -10.139 18.865 -0.411 1.00 0.00 C ATOM 154 C LYS A 8 -9.753 19.793 -1.565 1.00 0.00 C ATOM 155 O LYS A 8 -8.757 20.510 -1.488 1.00 0.00 O ATOM 156 CB LYS A 8 -9.374 17.544 -0.526 1.00 0.00 C ATOM 157 CG LYS A 8 -9.853 16.656 -1.663 1.00 0.00 C ATOM 158 CD LYS A 8 -10.625 15.452 -1.147 1.00 0.00 C ATOM 159 CE LYS A 8 -11.474 14.825 -2.240 1.00 0.00 C ATOM 160 NZ LYS A 8 -10.750 13.736 -2.952 1.00 0.00 N ATOM 0 HA LYS A 8 -9.870 19.358 0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.315 17.759 -0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.466 16.998 0.413 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.487 17.235 -2.335 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.997 16.317 -2.246 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.927 14.711 -0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.264 15.756 -0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.390 14.427 -1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.769 15.593 -2.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.061 13.703 -3.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.727 13.918 -2.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.956 12.825 -2.494 1.00 0.00 H new ATOM 174 N ARG A 9 -10.535 19.767 -2.641 1.00 0.00 N ATOM 175 CA ARG A 9 -10.251 20.600 -3.807 1.00 0.00 C ATOM 176 C ARG A 9 -10.193 22.084 -3.446 1.00 0.00 C ATOM 177 O ARG A 9 -9.625 22.886 -4.188 1.00 0.00 O ATOM 178 CB ARG A 9 -11.304 20.369 -4.892 1.00 0.00 C ATOM 179 CG ARG A 9 -12.733 20.549 -4.408 1.00 0.00 C ATOM 180 CD ARG A 9 -13.674 20.874 -5.558 1.00 0.00 C ATOM 181 NE ARG A 9 -15.076 20.815 -5.154 1.00 0.00 N ATOM 182 CZ ARG A 9 -15.711 21.806 -4.532 1.00 0.00 C ATOM 183 NH1 ARG A 9 -15.075 22.934 -4.240 1.00 0.00 N ATOM 184 NH2 ARG A 9 -16.988 21.668 -4.200 1.00 0.00 N ATOM 0 H ARG A 9 -11.366 19.182 -2.730 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.270 20.310 -4.184 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.120 21.058 -5.716 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.189 19.360 -5.288 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.067 19.639 -3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.770 21.349 -3.669 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.449 21.870 -5.940 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.503 20.173 -6.375 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.600 19.964 -5.361 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.093 23.046 -4.492 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.568 23.689 -3.763 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.482 20.803 -4.421 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.476 22.426 -3.723 1.00 0.00 H new ATOM 198 N THR A 10 -10.775 22.449 -2.307 1.00 0.00 N ATOM 199 CA THR A 10 -10.776 23.835 -1.858 1.00 0.00 C ATOM 200 C THR A 10 -9.539 24.119 -1.019 1.00 0.00 C ATOM 201 O THR A 10 -8.868 25.135 -1.199 1.00 0.00 O ATOM 202 CB THR A 10 -12.045 24.127 -1.049 1.00 0.00 C ATOM 203 OG1 THR A 10 -12.428 25.484 -1.189 1.00 0.00 O ATOM 204 CG2 THR A 10 -11.899 23.841 0.433 1.00 0.00 C ATOM 0 H THR A 10 -11.252 21.802 -1.679 1.00 0.00 H new ATOM 0 HA THR A 10 -10.760 24.486 -2.732 1.00 0.00 H new ATOM 0 HB THR A 10 -12.802 23.457 -1.455 1.00 0.00 H new ATOM 0 HG1 THR A 10 -13.241 25.650 -0.667 1.00 0.00 H new ATOM 0 HG21 THR A 10 -12.835 24.071 0.942 1.00 0.00 H new ATOM 0 HG22 THR A 10 -11.656 22.788 0.578 1.00 0.00 H new ATOM 0 HG23 THR A 10 -11.101 24.458 0.846 1.00 0.00 H new ATOM 212 N LEU A 11 -9.241 23.205 -0.099 1.00 0.00 N ATOM 213 CA LEU A 11 -8.083 23.350 0.767 1.00 0.00 C ATOM 214 C LEU A 11 -6.791 23.209 -0.029 1.00 0.00 C ATOM 215 O LEU A 11 -5.704 23.458 0.494 1.00 0.00 O ATOM 216 CB LEU A 11 -8.120 22.328 1.908 1.00 0.00 C ATOM 217 CG LEU A 11 -8.017 20.864 1.479 1.00 0.00 C ATOM 218 CD1 LEU A 11 -6.575 20.495 1.167 1.00 0.00 C ATOM 219 CD2 LEU A 11 -8.580 19.953 2.559 1.00 0.00 C ATOM 0 H LEU A 11 -9.787 22.359 0.063 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.114 24.349 1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.303 22.546 2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.048 22.462 2.464 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.607 20.730 0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.524 19.449 0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.205 21.125 0.359 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.961 20.646 2.055 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.499 18.915 2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.017 20.092 3.482 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.628 20.199 2.732 1.00 0.00 H new ATOM 231 N ARG A 12 -6.906 22.837 -1.307 1.00 0.00 N ATOM 232 CA ARG A 12 -5.732 22.709 -2.149 1.00 0.00 C ATOM 233 C ARG A 12 -5.088 24.078 -2.305 1.00 0.00 C ATOM 234 O ARG A 12 -3.873 24.204 -2.458 1.00 0.00 O ATOM 235 CB ARG A 12 -6.107 22.128 -3.517 1.00 0.00 C ATOM 236 CG ARG A 12 -5.325 20.876 -3.883 1.00 0.00 C ATOM 237 CD ARG A 12 -6.250 19.723 -4.243 1.00 0.00 C ATOM 238 NE ARG A 12 -5.742 18.944 -5.370 1.00 0.00 N ATOM 239 CZ ARG A 12 -5.842 19.327 -6.640 1.00 0.00 C ATOM 240 NH1 ARG A 12 -6.432 20.476 -6.951 1.00 0.00 N ATOM 241 NH2 ARG A 12 -5.352 18.559 -7.605 1.00 0.00 N ATOM 0 H ARG A 12 -7.790 22.624 -1.769 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.023 22.024 -1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.172 21.896 -3.524 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.941 22.886 -4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.666 21.091 -4.724 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.689 20.586 -3.046 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.371 19.072 -3.377 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.238 20.114 -4.488 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.284 18.055 -5.171 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.812 21.070 -6.214 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.505 20.764 -7.927 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.899 17.675 -7.373 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.429 18.853 -8.579 1.00 0.00 H new ATOM 255 N ARG A 13 -5.931 25.102 -2.254 1.00 0.00 N ATOM 256 CA ARG A 13 -5.486 26.477 -2.370 1.00 0.00 C ATOM 257 C ARG A 13 -4.579 26.843 -1.194 1.00 0.00 C ATOM 258 O ARG A 13 -3.670 27.663 -1.330 1.00 0.00 O ATOM 259 CB ARG A 13 -6.712 27.403 -2.442 1.00 0.00 C ATOM 260 CG ARG A 13 -7.062 28.102 -1.132 1.00 0.00 C ATOM 261 CD ARG A 13 -8.176 29.120 -1.323 1.00 0.00 C ATOM 262 NE ARG A 13 -9.208 29.004 -0.293 1.00 0.00 N ATOM 263 CZ ARG A 13 -10.421 28.493 -0.501 1.00 0.00 C ATOM 264 NH1 ARG A 13 -10.769 28.036 -1.699 1.00 0.00 N ATOM 265 NH2 ARG A 13 -11.292 28.435 0.498 1.00 0.00 N ATOM 0 H ARG A 13 -6.938 24.999 -2.131 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.904 26.599 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.534 28.160 -3.206 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.573 26.819 -2.767 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.368 27.361 -0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.177 28.600 -0.736 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.755 30.125 -1.303 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.628 28.983 -2.306 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.985 29.336 0.645 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.105 28.074 -2.472 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.700 27.647 -1.846 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.032 28.781 1.422 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.221 28.045 0.342 1.00 0.00 H new ATOM 279 N LEU A 14 -4.835 26.230 -0.038 1.00 0.00 N ATOM 280 CA LEU A 14 -4.047 26.492 1.162 1.00 0.00 C ATOM 281 C LEU A 14 -2.647 25.892 1.050 1.00 0.00 C ATOM 282 O LEU A 14 -1.653 26.574 1.299 1.00 0.00 O ATOM 283 CB LEU A 14 -4.757 25.926 2.394 1.00 0.00 C ATOM 284 CG LEU A 14 -5.745 26.880 3.067 1.00 0.00 C ATOM 285 CD1 LEU A 14 -5.066 28.194 3.419 1.00 0.00 C ATOM 286 CD2 LEU A 14 -6.949 27.122 2.167 1.00 0.00 C ATOM 0 H LEU A 14 -5.583 25.548 0.091 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.947 27.572 1.266 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.290 25.021 2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.004 25.632 3.125 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.094 26.418 3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.786 28.859 3.897 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.238 28.004 4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.687 28.662 2.511 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.642 27.803 2.661 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.618 27.561 1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.451 26.175 1.968 1.00 0.00 H new ATOM 298 N LEU A 15 -2.569 24.615 0.680 1.00 0.00 N ATOM 299 CA LEU A 15 -1.282 23.943 0.546 1.00 0.00 C ATOM 300 C LEU A 15 -0.474 24.532 -0.606 1.00 0.00 C ATOM 301 O LEU A 15 0.646 25.003 -0.409 1.00 0.00 O ATOM 302 CB LEU A 15 -1.469 22.434 0.347 1.00 0.00 C ATOM 303 CG LEU A 15 -2.534 22.028 -0.676 1.00 0.00 C ATOM 304 CD1 LEU A 15 -1.884 21.539 -1.961 1.00 0.00 C ATOM 305 CD2 LEU A 15 -3.446 20.955 -0.099 1.00 0.00 C ATOM 0 H LEU A 15 -3.377 24.030 0.469 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.728 24.103 1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.515 22.005 0.041 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.725 21.988 1.308 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.137 22.905 -0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.657 21.255 -2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.273 22.335 -2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.255 20.675 -1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.197 20.679 -0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.855 20.078 0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.941 21.339 0.793 1.00 0.00 H new ATOM 317 N GLN A 16 -1.044 24.506 -1.809 1.00 0.00 N ATOM 318 CA GLN A 16 -0.368 25.042 -2.987 1.00 0.00 C ATOM 319 C GLN A 16 0.086 26.479 -2.752 1.00 0.00 C ATOM 320 O GLN A 16 1.107 26.914 -3.286 1.00 0.00 O ATOM 321 CB GLN A 16 -1.295 24.981 -4.202 1.00 0.00 C ATOM 322 CG GLN A 16 -1.728 23.570 -4.568 1.00 0.00 C ATOM 323 CD GLN A 16 -2.497 23.516 -5.873 1.00 0.00 C ATOM 324 OE1 GLN A 16 -2.051 22.908 -6.846 1.00 0.00 O ATOM 325 NE2 GLN A 16 -3.661 24.155 -5.901 1.00 0.00 N ATOM 0 H GLN A 16 -1.970 24.120 -1.993 1.00 0.00 H new ATOM 0 HA GLN A 16 0.514 24.430 -3.177 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.181 25.584 -4.003 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.790 25.430 -5.057 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.848 22.932 -4.643 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.348 23.165 -3.768 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.993 24.647 -5.071 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.223 24.154 -6.752 1.00 0.00 H new ATOM 334 N GLU A 17 -0.681 27.213 -1.951 1.00 0.00 N ATOM 335 CA GLU A 17 -0.361 28.604 -1.645 1.00 0.00 C ATOM 336 C GLU A 17 1.087 28.742 -1.178 1.00 0.00 C ATOM 337 O GLU A 17 1.748 29.741 -1.461 1.00 0.00 O ATOM 338 CB GLU A 17 -1.311 29.142 -0.570 1.00 0.00 C ATOM 339 CG GLU A 17 -2.343 30.121 -1.108 1.00 0.00 C ATOM 340 CD GLU A 17 -3.382 30.499 -0.070 1.00 0.00 C ATOM 341 OE1 GLU A 17 -3.158 31.487 0.661 1.00 0.00 O ATOM 342 OE2 GLU A 17 -4.419 29.809 0.012 1.00 0.00 O ATOM 0 H GLU A 17 -1.529 26.868 -1.502 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.485 29.188 -2.557 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.827 28.305 -0.100 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.726 29.633 0.208 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.838 31.022 -1.456 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.841 29.681 -1.972 1.00 0.00 H new ATOM 349 N ARG A 18 1.571 27.731 -0.466 1.00 0.00 N ATOM 350 CA ARG A 18 2.941 27.736 0.036 1.00 0.00 C ATOM 351 C ARG A 18 3.945 27.649 -1.109 1.00 0.00 C ATOM 352 O ARG A 18 5.096 28.061 -0.969 1.00 0.00 O ATOM 353 CB ARG A 18 3.154 26.571 1.005 1.00 0.00 C ATOM 354 CG ARG A 18 2.075 26.458 2.069 1.00 0.00 C ATOM 355 CD ARG A 18 2.518 27.085 3.381 1.00 0.00 C ATOM 356 NE ARG A 18 1.610 26.758 4.478 1.00 0.00 N ATOM 357 CZ ARG A 18 0.441 27.362 4.680 1.00 0.00 C ATOM 358 NH1 ARG A 18 0.035 28.326 3.861 1.00 0.00 N ATOM 359 NH2 ARG A 18 -0.323 27.003 5.702 1.00 0.00 N ATOM 0 H ARG A 18 1.036 26.897 -0.223 1.00 0.00 H new ATOM 0 HA ARG A 18 3.103 28.676 0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.192 25.641 0.438 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.122 26.687 1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.166 26.947 1.720 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.830 25.408 2.231 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.522 26.740 3.627 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.572 28.168 3.265 1.00 0.00 H new ATOM 0 HE ARG A 18 1.888 26.023 5.128 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.620 28.606 3.074 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.861 28.786 4.020 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.015 26.264 6.334 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.219 27.466 5.857 1.00 0.00 H new ATOM 556 N ASN A 32 4.969 9.870 0.130 1.00 0.00 N ATOM 557 CA ASN A 32 4.538 11.098 -0.538 1.00 0.00 C ATOM 558 C ASN A 32 3.491 10.814 -1.612 1.00 0.00 C ATOM 559 O ASN A 32 2.329 11.196 -1.473 1.00 0.00 O ATOM 560 CB ASN A 32 5.739 11.809 -1.160 1.00 0.00 C ATOM 561 CG ASN A 32 6.739 12.273 -0.119 1.00 0.00 C ATOM 562 OD1 ASN A 32 6.556 13.312 0.515 1.00 0.00 O ATOM 563 ND2 ASN A 32 7.807 11.504 0.062 1.00 0.00 N ATOM 0 HA ASN A 32 4.084 11.743 0.215 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.234 11.136 -1.860 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.392 12.668 -1.735 1.00 0.00 H new ATOM 0 HD21 ASN A 32 8.514 11.767 0.748 1.00 0.00 H new ATOM 0 HD22 ASN A 32 7.920 10.651 -0.485 1.00 0.00 H new ATOM 570 N GLN A 33 3.904 10.139 -2.682 1.00 0.00 N ATOM 571 CA GLN A 33 2.986 9.808 -3.768 1.00 0.00 C ATOM 572 C GLN A 33 1.834 8.949 -3.263 1.00 0.00 C ATOM 573 O GLN A 33 0.784 8.871 -3.900 1.00 0.00 O ATOM 574 CB GLN A 33 3.714 9.087 -4.900 1.00 0.00 C ATOM 575 CG GLN A 33 5.105 9.630 -5.184 1.00 0.00 C ATOM 576 CD GLN A 33 5.644 9.178 -6.526 1.00 0.00 C ATOM 577 OE1 GLN A 33 6.100 8.044 -6.676 1.00 0.00 O ATOM 578 NE2 GLN A 33 5.595 10.065 -7.513 1.00 0.00 N ATOM 0 H GLN A 33 4.861 9.813 -2.820 1.00 0.00 H new ATOM 0 HA GLN A 33 2.582 10.744 -4.154 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.792 8.028 -4.652 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.115 9.159 -5.808 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.079 10.719 -5.155 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.785 9.307 -4.396 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.209 10.994 -7.345 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.943 9.817 -8.439 1.00 0.00 H new ATOM 587 N ALA A 34 2.022 8.324 -2.104 1.00 0.00 N ATOM 588 CA ALA A 34 0.980 7.502 -1.514 1.00 0.00 C ATOM 589 C ALA A 34 -0.163 8.392 -1.062 1.00 0.00 C ATOM 590 O ALA A 34 -1.298 8.243 -1.511 1.00 0.00 O ATOM 591 CB ALA A 34 1.528 6.693 -0.347 1.00 0.00 C ATOM 0 H ALA A 34 2.883 8.373 -1.560 1.00 0.00 H new ATOM 0 HA ALA A 34 0.612 6.798 -2.260 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.731 6.085 0.080 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.331 6.045 -0.699 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.916 7.370 0.415 1.00 0.00 H new ATOM 597 N LEU A 35 0.155 9.348 -0.195 1.00 0.00 N ATOM 598 CA LEU A 35 -0.842 10.292 0.291 1.00 0.00 C ATOM 599 C LEU A 35 -1.256 11.227 -0.838 1.00 0.00 C ATOM 600 O LEU A 35 -2.354 11.784 -0.830 1.00 0.00 O ATOM 601 CB LEU A 35 -0.310 11.117 1.468 1.00 0.00 C ATOM 602 CG LEU A 35 0.841 10.483 2.240 1.00 0.00 C ATOM 603 CD1 LEU A 35 2.159 11.095 1.799 1.00 0.00 C ATOM 604 CD2 LEU A 35 0.644 10.654 3.740 1.00 0.00 C ATOM 0 H LEU A 35 1.092 9.488 0.184 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.703 9.721 0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.017 12.087 1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.131 11.303 2.160 1.00 0.00 H new ATOM 0 HG LEU A 35 0.860 9.415 2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.977 10.637 2.355 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.303 10.920 0.733 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.145 12.168 1.992 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.477 10.194 4.271 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.601 11.716 3.983 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.287 10.175 4.042 1.00 0.00 H new ATOM 616 N LEU A 36 -0.362 11.391 -1.814 1.00 0.00 N ATOM 617 CA LEU A 36 -0.627 12.252 -2.953 1.00 0.00 C ATOM 618 C LEU A 36 -1.843 11.759 -3.727 1.00 0.00 C ATOM 619 O LEU A 36 -2.691 12.552 -4.120 1.00 0.00 O ATOM 620 CB LEU A 36 0.600 12.334 -3.865 1.00 0.00 C ATOM 621 CG LEU A 36 1.100 13.754 -4.147 1.00 0.00 C ATOM 622 CD1 LEU A 36 2.618 13.815 -4.057 1.00 0.00 C ATOM 623 CD2 LEU A 36 0.628 14.226 -5.514 1.00 0.00 C ATOM 0 H LEU A 36 0.551 10.936 -1.833 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.843 13.254 -2.582 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.410 11.762 -3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.362 11.853 -4.814 1.00 0.00 H new ATOM 0 HG LEU A 36 0.684 14.420 -3.391 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.954 14.832 -4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.935 13.521 -3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.054 13.136 -4.790 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.993 15.237 -5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.014 13.557 -6.283 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.462 14.223 -5.544 1.00 0.00 H new ATOM 635 N ARG A 37 -1.914 10.451 -3.968 1.00 0.00 N ATOM 636 CA ARG A 37 -3.027 9.873 -4.714 1.00 0.00 C ATOM 637 C ARG A 37 -4.002 9.128 -3.803 1.00 0.00 C ATOM 638 O ARG A 37 -5.092 8.756 -4.233 1.00 0.00 O ATOM 639 CB ARG A 37 -2.493 8.934 -5.800 1.00 0.00 C ATOM 640 CG ARG A 37 -1.810 7.693 -5.251 1.00 0.00 C ATOM 641 CD ARG A 37 -2.055 6.483 -6.138 1.00 0.00 C ATOM 642 NE ARG A 37 -3.160 5.661 -5.650 1.00 0.00 N ATOM 643 CZ ARG A 37 -3.362 4.397 -6.014 1.00 0.00 C ATOM 644 NH1 ARG A 37 -2.535 3.805 -6.868 1.00 0.00 N ATOM 645 NH2 ARG A 37 -4.391 3.721 -5.522 1.00 0.00 N ATOM 0 H ARG A 37 -1.216 9.775 -3.658 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.577 10.692 -5.177 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.319 8.629 -6.443 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.787 9.480 -6.425 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.738 7.873 -5.168 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.178 7.489 -4.246 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.271 6.816 -7.153 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.148 5.880 -6.187 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.816 6.081 -4.991 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.740 4.319 -7.248 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.694 2.836 -7.144 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.028 4.170 -4.864 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.545 2.752 -5.801 1.00 0.00 H new ATOM 659 N ILE A 38 -3.630 8.919 -2.545 1.00 0.00 N ATOM 660 CA ILE A 38 -4.513 8.230 -1.615 1.00 0.00 C ATOM 661 C ILE A 38 -5.661 9.144 -1.197 1.00 0.00 C ATOM 662 O ILE A 38 -6.826 8.759 -1.241 1.00 0.00 O ATOM 663 CB ILE A 38 -3.740 7.734 -0.366 1.00 0.00 C ATOM 664 CG1 ILE A 38 -3.041 6.412 -0.680 1.00 0.00 C ATOM 665 CG2 ILE A 38 -4.660 7.569 0.841 1.00 0.00 C ATOM 666 CD1 ILE A 38 -1.913 6.079 0.273 1.00 0.00 C ATOM 0 H ILE A 38 -2.736 9.212 -2.151 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.922 7.358 -2.126 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.996 8.489 -0.111 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.776 5.607 -0.654 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.647 6.452 -1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -4.080 7.220 1.695 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.120 8.527 1.082 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.438 6.841 0.609 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.465 5.127 -0.012 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.157 6.863 0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.304 6.006 1.288 1.00 0.00 H new ATOM 678 N LEU A 39 -5.329 10.355 -0.785 1.00 0.00 N ATOM 679 CA LEU A 39 -6.342 11.305 -0.356 1.00 0.00 C ATOM 680 C LEU A 39 -7.425 11.503 -1.421 1.00 0.00 C ATOM 681 O LEU A 39 -8.581 11.739 -1.085 1.00 0.00 O ATOM 682 CB LEU A 39 -5.697 12.648 -0.007 1.00 0.00 C ATOM 683 CG LEU A 39 -5.479 12.892 1.487 1.00 0.00 C ATOM 684 CD1 LEU A 39 -4.593 11.810 2.082 1.00 0.00 C ATOM 685 CD2 LEU A 39 -4.873 14.269 1.718 1.00 0.00 C ATOM 0 H LEU A 39 -4.371 10.703 -0.738 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.821 10.893 0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.735 12.715 -0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.322 13.448 -0.403 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.447 12.854 1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.450 12.001 3.145 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.067 10.838 1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.626 11.814 1.579 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.724 14.427 2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.914 14.335 1.205 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -5.546 15.033 1.329 1.00 0.00 H new ATOM 697 N LYS A 40 -7.053 11.426 -2.702 1.00 0.00 N ATOM 698 CA LYS A 40 -8.023 11.618 -3.784 1.00 0.00 C ATOM 699 C LYS A 40 -8.514 10.299 -4.382 1.00 0.00 C ATOM 700 O LYS A 40 -9.698 10.151 -4.687 1.00 0.00 O ATOM 701 CB LYS A 40 -7.420 12.492 -4.883 1.00 0.00 C ATOM 702 CG LYS A 40 -6.612 13.664 -4.352 1.00 0.00 C ATOM 703 CD LYS A 40 -5.156 13.284 -4.133 1.00 0.00 C ATOM 704 CE LYS A 40 -4.658 13.724 -2.764 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.915 15.013 -2.830 1.00 0.00 N ATOM 0 H LYS A 40 -6.100 11.235 -3.013 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.889 12.114 -3.346 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.780 11.877 -5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.223 12.871 -5.516 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.670 14.495 -5.054 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.044 14.009 -3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.043 12.204 -4.231 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.540 13.741 -4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.505 13.828 -2.086 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.010 12.952 -2.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.593 15.277 -1.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.092 14.908 -3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.541 15.756 -3.202 1.00 0.00 H new ATOM 719 N GLU A 41 -7.602 9.351 -4.563 1.00 0.00 N ATOM 720 CA GLU A 41 -7.959 8.054 -5.144 1.00 0.00 C ATOM 721 C GLU A 41 -8.336 7.051 -4.070 1.00 0.00 C ATOM 722 O GLU A 41 -8.766 5.936 -4.368 1.00 0.00 O ATOM 723 CB GLU A 41 -6.798 7.507 -5.968 1.00 0.00 C ATOM 724 CG GLU A 41 -6.082 8.570 -6.769 1.00 0.00 C ATOM 725 CD GLU A 41 -5.930 8.205 -8.233 1.00 0.00 C ATOM 726 OE1 GLU A 41 -5.922 6.995 -8.546 1.00 0.00 O ATOM 727 OE2 GLU A 41 -5.819 9.128 -9.067 1.00 0.00 O ATOM 0 H GLU A 41 -6.617 9.450 -4.319 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.824 8.208 -5.789 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.085 7.022 -5.301 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.172 6.741 -6.647 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.630 9.509 -6.689 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.095 8.739 -6.338 1.00 0.00 H new ATOM 734 N THR A 42 -8.174 7.452 -2.825 1.00 0.00 N ATOM 735 CA THR A 42 -8.495 6.598 -1.704 1.00 0.00 C ATOM 736 C THR A 42 -9.312 7.371 -0.669 1.00 0.00 C ATOM 737 O THR A 42 -9.519 6.907 0.452 1.00 0.00 O ATOM 738 CB THR A 42 -7.203 6.046 -1.102 1.00 0.00 C ATOM 739 OG1 THR A 42 -6.590 5.130 -1.992 1.00 0.00 O ATOM 740 CG2 THR A 42 -7.403 5.335 0.209 1.00 0.00 C ATOM 0 H THR A 42 -7.819 8.372 -2.565 1.00 0.00 H new ATOM 0 HA THR A 42 -9.103 5.759 -2.041 1.00 0.00 H new ATOM 0 HB THR A 42 -6.574 6.919 -0.928 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.764 4.788 -1.591 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.443 4.971 0.575 1.00 0.00 H new ATOM 0 HG22 THR A 42 -7.831 6.026 0.936 1.00 0.00 H new ATOM 0 HG23 THR A 42 -8.080 4.493 0.067 1.00 0.00 H new ATOM 748 N GLU A 43 -9.792 8.554 -1.061 1.00 0.00 N ATOM 749 CA GLU A 43 -10.599 9.386 -0.176 1.00 0.00 C ATOM 750 C GLU A 43 -11.696 8.564 0.479 1.00 0.00 C ATOM 751 O GLU A 43 -11.750 8.439 1.703 1.00 0.00 O ATOM 752 CB GLU A 43 -11.235 10.550 -0.946 1.00 0.00 C ATOM 753 CG GLU A 43 -11.638 10.203 -2.373 1.00 0.00 C ATOM 754 CD GLU A 43 -13.098 10.502 -2.657 1.00 0.00 C ATOM 755 OE1 GLU A 43 -13.913 10.429 -1.713 1.00 0.00 O ATOM 756 OE2 GLU A 43 -13.425 10.807 -3.822 1.00 0.00 O ATOM 0 H GLU A 43 -9.634 8.954 -1.986 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.938 9.786 0.593 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -12.116 10.892 -0.404 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.532 11.383 -0.970 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.014 10.764 -3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.446 9.145 -2.554 1.00 0.00 H new ATOM 763 N PHE A 44 -12.576 8.013 -0.347 1.00 0.00 N ATOM 764 CA PHE A 44 -13.685 7.210 0.143 1.00 0.00 C ATOM 765 C PHE A 44 -13.285 5.746 0.294 1.00 0.00 C ATOM 766 O PHE A 44 -13.927 4.993 1.026 1.00 0.00 O ATOM 767 CB PHE A 44 -14.881 7.325 -0.805 1.00 0.00 C ATOM 768 CG PHE A 44 -16.207 7.336 -0.100 1.00 0.00 C ATOM 769 CD1 PHE A 44 -16.665 8.485 0.526 1.00 0.00 C ATOM 770 CD2 PHE A 44 -16.997 6.198 -0.064 1.00 0.00 C ATOM 771 CE1 PHE A 44 -17.885 8.497 1.175 1.00 0.00 C ATOM 772 CE2 PHE A 44 -18.218 6.205 0.582 1.00 0.00 C ATOM 773 CZ PHE A 44 -18.662 7.356 1.203 1.00 0.00 C ATOM 0 H PHE A 44 -12.542 8.109 -1.362 1.00 0.00 H new ATOM 0 HA PHE A 44 -13.964 7.591 1.125 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -14.783 8.239 -1.391 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -14.859 6.492 -1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -16.062 9.381 0.506 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -16.654 5.295 -0.547 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -18.230 9.398 1.660 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -18.825 5.312 0.601 1.00 0.00 H new ATOM 0 HZ PHE A 44 -19.616 7.364 1.710 1.00 0.00 H new ATOM 783 N LYS A 45 -12.236 5.334 -0.408 1.00 0.00 N ATOM 784 CA LYS A 45 -11.788 3.950 -0.337 1.00 0.00 C ATOM 785 C LYS A 45 -11.376 3.572 1.087 1.00 0.00 C ATOM 786 O LYS A 45 -11.769 2.522 1.596 1.00 0.00 O ATOM 787 CB LYS A 45 -10.620 3.711 -1.299 1.00 0.00 C ATOM 788 CG LYS A 45 -10.832 4.300 -2.687 1.00 0.00 C ATOM 789 CD LYS A 45 -12.080 3.750 -3.352 1.00 0.00 C ATOM 790 CE LYS A 45 -12.264 4.334 -4.745 1.00 0.00 C ATOM 791 NZ LYS A 45 -13.507 3.838 -5.396 1.00 0.00 N ATOM 0 H LYS A 45 -11.686 5.931 -1.026 1.00 0.00 H new ATOM 0 HA LYS A 45 -12.625 3.317 -0.631 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.714 4.138 -0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.453 2.638 -1.392 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -10.909 5.385 -2.613 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.964 4.083 -3.309 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -12.013 2.664 -3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -12.952 3.980 -2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -12.297 5.422 -4.681 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.403 4.077 -5.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -13.595 4.259 -6.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -13.465 2.802 -5.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -14.331 4.105 -4.820 1.00 0.00 H new ATOM 805 N LYS A 46 -10.566 4.420 1.719 1.00 0.00 N ATOM 806 CA LYS A 46 -10.085 4.154 3.072 1.00 0.00 C ATOM 807 C LYS A 46 -11.196 4.256 4.118 1.00 0.00 C ATOM 808 O LYS A 46 -11.207 3.497 5.087 1.00 0.00 O ATOM 809 CB LYS A 46 -8.943 5.109 3.431 1.00 0.00 C ATOM 810 CG LYS A 46 -9.304 6.581 3.297 1.00 0.00 C ATOM 811 CD LYS A 46 -9.027 7.349 4.582 1.00 0.00 C ATOM 812 CE LYS A 46 -8.127 8.550 4.333 1.00 0.00 C ATOM 813 NZ LYS A 46 -8.576 9.749 5.094 1.00 0.00 N ATOM 0 H LYS A 46 -10.230 5.295 1.316 1.00 0.00 H new ATOM 0 HA LYS A 46 -9.720 3.127 3.082 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.629 4.914 4.456 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.088 4.895 2.789 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.734 7.022 2.479 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.358 6.675 3.037 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.969 7.683 5.017 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.558 6.686 5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.104 8.302 4.617 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.115 8.780 3.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.936 10.545 4.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.543 10.002 4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.563 9.539 6.112 1.00 0.00 H new ATOM 827 N ILE A 47 -12.119 5.199 3.940 1.00 0.00 N ATOM 828 CA ILE A 47 -13.201 5.375 4.906 1.00 0.00 C ATOM 829 C ILE A 47 -14.186 4.207 4.878 1.00 0.00 C ATOM 830 O ILE A 47 -14.470 3.616 5.919 1.00 0.00 O ATOM 831 CB ILE A 47 -13.957 6.707 4.710 1.00 0.00 C ATOM 832 CG1 ILE A 47 -14.550 6.804 3.307 1.00 0.00 C ATOM 833 CG2 ILE A 47 -13.026 7.877 4.974 1.00 0.00 C ATOM 834 CD1 ILE A 47 -15.981 6.318 3.216 1.00 0.00 C ATOM 0 H ILE A 47 -12.141 5.843 3.150 1.00 0.00 H new ATOM 0 HA ILE A 47 -12.723 5.402 5.885 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.781 6.740 5.423 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.506 7.841 2.975 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -13.934 6.223 2.621 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -13.568 8.812 4.833 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -12.655 7.823 5.998 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -12.186 7.837 4.281 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.334 6.417 2.190 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.030 5.271 3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -16.611 6.915 3.876 1.00 0.00 H new ATOM 846 N LYS A 48 -14.711 3.869 3.700 1.00 0.00 N ATOM 847 CA LYS A 48 -15.659 2.766 3.591 1.00 0.00 C ATOM 848 C LYS A 48 -15.091 1.499 4.228 1.00 0.00 C ATOM 849 O LYS A 48 -15.824 0.707 4.820 1.00 0.00 O ATOM 850 CB LYS A 48 -16.022 2.511 2.124 1.00 0.00 C ATOM 851 CG LYS A 48 -14.900 1.888 1.308 1.00 0.00 C ATOM 852 CD LYS A 48 -15.405 1.374 -0.032 1.00 0.00 C ATOM 853 CE LYS A 48 -14.559 1.890 -1.185 1.00 0.00 C ATOM 854 NZ LYS A 48 -15.081 1.437 -2.503 1.00 0.00 N ATOM 0 H LYS A 48 -14.498 4.338 2.820 1.00 0.00 H new ATOM 0 HA LYS A 48 -16.566 3.043 4.129 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -16.893 1.856 2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -16.312 3.455 1.663 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.115 2.626 1.143 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -14.453 1.067 1.869 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -15.394 0.284 -0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -16.441 1.682 -0.174 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -14.536 2.979 -1.159 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -13.532 1.546 -1.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.476 1.810 -3.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -15.080 0.398 -2.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -16.052 1.786 -2.630 1.00 0.00 H new ATOM 868 N VAL A 49 -13.780 1.316 4.099 1.00 0.00 N ATOM 869 CA VAL A 49 -13.111 0.145 4.660 1.00 0.00 C ATOM 870 C VAL A 49 -12.935 0.276 6.169 1.00 0.00 C ATOM 871 O VAL A 49 -12.948 -0.719 6.893 1.00 0.00 O ATOM 872 CB VAL A 49 -11.729 -0.077 4.012 1.00 0.00 C ATOM 873 CG1 VAL A 49 -11.104 -1.373 4.508 1.00 0.00 C ATOM 874 CG2 VAL A 49 -11.841 -0.080 2.496 1.00 0.00 C ATOM 0 H VAL A 49 -13.160 1.963 3.611 1.00 0.00 H new ATOM 0 HA VAL A 49 -13.749 -0.712 4.446 1.00 0.00 H new ATOM 0 HB VAL A 49 -11.079 0.748 4.304 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -10.130 -1.510 4.039 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.982 -1.327 5.590 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.752 -2.211 4.251 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -10.855 -0.238 2.059 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -12.510 -0.881 2.182 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.238 0.877 2.159 1.00 0.00 H new ATOM 884 N LEU A 50 -12.766 1.508 6.640 1.00 0.00 N ATOM 885 CA LEU A 50 -12.584 1.763 8.065 1.00 0.00 C ATOM 886 C LEU A 50 -13.926 1.846 8.785 1.00 0.00 C ATOM 887 O LEU A 50 -14.030 1.511 9.965 1.00 0.00 O ATOM 888 CB LEU A 50 -11.798 3.058 8.275 1.00 0.00 C ATOM 889 CG LEU A 50 -10.332 3.001 7.843 1.00 0.00 C ATOM 890 CD1 LEU A 50 -9.760 4.404 7.713 1.00 0.00 C ATOM 891 CD2 LEU A 50 -9.518 2.180 8.831 1.00 0.00 C ATOM 0 H LEU A 50 -12.751 2.344 6.056 1.00 0.00 H new ATOM 0 HA LEU A 50 -12.021 0.930 8.486 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -12.292 3.859 7.725 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -11.840 3.324 9.331 1.00 0.00 H new ATOM 0 HG LEU A 50 -10.278 2.517 6.868 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -8.716 4.344 7.405 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -10.327 4.961 6.967 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.826 4.914 8.674 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -8.477 2.150 8.508 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.578 2.636 9.819 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -9.914 1.165 8.874 1.00 0.00 H new ATOM 903 N GLY A 51 -14.950 2.294 8.069 1.00 0.00 N ATOM 904 CA GLY A 51 -16.271 2.413 8.657 1.00 0.00 C ATOM 905 C GLY A 51 -17.166 1.241 8.311 1.00 0.00 C ATOM 906 O GLY A 51 -18.387 1.383 8.238 1.00 0.00 O ATOM 0 H GLY A 51 -14.889 2.577 7.091 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -16.178 2.488 9.740 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -16.737 3.336 8.313 1.00 0.00 H new ATOM 910 N SER A 52 -16.557 0.079 8.097 1.00 0.00 N ATOM 911 CA SER A 52 -17.307 -1.124 7.756 1.00 0.00 C ATOM 912 C SER A 52 -18.338 -1.447 8.834 1.00 0.00 C ATOM 913 O SER A 52 -19.383 -2.036 8.550 1.00 0.00 O ATOM 914 CB SER A 52 -16.355 -2.309 7.574 1.00 0.00 C ATOM 915 OG SER A 52 -17.067 -3.492 7.254 1.00 0.00 O ATOM 0 H SER A 52 -15.547 -0.055 8.154 1.00 0.00 H new ATOM 0 HA SER A 52 -17.833 -0.941 6.819 1.00 0.00 H new ATOM 0 HB2 SER A 52 -15.640 -2.086 6.782 1.00 0.00 H new ATOM 0 HB3 SER A 52 -15.781 -2.462 8.488 1.00 0.00 H new ATOM 0 HG SER A 52 -16.436 -4.233 7.142 1.00 0.00 H new