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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.433 K(o=-0.43,f=-1.2) USER MOD Single : A 32 ASN : amide:sc= -0.795 K(o=-0.8,f=-1.4) USER MOD Single : A 33 GLN : amide:sc= -1.15 K(o=-1.1,f=-6.3!) USER MOD Single : A 40 LYS NZ :NH3+ 151:sc= -1.86 (180deg=-5.83!) USER MOD Single : A 42 THR OG1 : rot 64:sc= 0.0946 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 -170:sc= -1.06 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 3.229 -11.502 -2.584 1.00 0.00 N ATOM 153 CA LYS A 8 4.588 -11.758 -2.115 1.00 0.00 C ATOM 154 C LYS A 8 5.622 -11.326 -3.153 1.00 0.00 C ATOM 155 O LYS A 8 6.786 -11.096 -2.824 1.00 0.00 O ATOM 156 CB LYS A 8 4.765 -13.242 -1.791 1.00 0.00 C ATOM 157 CG LYS A 8 4.428 -14.164 -2.953 1.00 0.00 C ATOM 158 CD LYS A 8 3.112 -14.890 -2.727 1.00 0.00 C ATOM 159 CE LYS A 8 2.481 -15.321 -4.041 1.00 0.00 C ATOM 160 NZ LYS A 8 1.156 -15.970 -3.835 1.00 0.00 N ATOM 0 HA LYS A 8 4.746 -11.171 -1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.797 -13.418 -1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.133 -13.497 -0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.371 -13.584 -3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.228 -14.892 -3.084 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.281 -15.765 -2.099 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.424 -14.239 -2.188 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.363 -14.453 -4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.148 -16.013 -4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.759 -16.249 -4.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.272 -16.813 -3.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.511 -15.301 -3.368 1.00 0.00 H new ATOM 174 N ARG A 9 5.190 -11.207 -4.406 1.00 0.00 N ATOM 175 CA ARG A 9 6.080 -10.793 -5.483 1.00 0.00 C ATOM 176 C ARG A 9 6.609 -9.381 -5.236 1.00 0.00 C ATOM 177 O ARG A 9 7.635 -8.987 -5.790 1.00 0.00 O ATOM 178 CB ARG A 9 5.351 -10.849 -6.827 1.00 0.00 C ATOM 179 CG ARG A 9 6.261 -10.615 -8.022 1.00 0.00 C ATOM 180 CD ARG A 9 5.587 -9.754 -9.078 1.00 0.00 C ATOM 181 NE ARG A 9 6.337 -9.738 -10.332 1.00 0.00 N ATOM 182 CZ ARG A 9 6.344 -10.743 -11.204 1.00 0.00 C ATOM 183 NH1 ARG A 9 5.645 -11.845 -10.963 1.00 0.00 N ATOM 184 NH2 ARG A 9 7.052 -10.646 -12.321 1.00 0.00 N ATOM 0 H ARG A 9 4.230 -11.391 -4.698 1.00 0.00 H new ATOM 0 HA ARG A 9 6.925 -11.481 -5.508 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.872 -11.822 -6.931 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.558 -10.101 -6.832 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.181 -10.133 -7.691 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.543 -11.573 -8.459 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.580 -10.129 -9.263 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.485 -8.735 -8.704 1.00 0.00 H new ATOM 0 HE ARG A 9 6.887 -8.908 -10.552 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.098 -11.925 -10.106 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.654 -12.612 -11.635 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.591 -9.801 -12.511 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.058 -11.416 -12.990 1.00 0.00 H new ATOM 198 N THR A 10 5.900 -8.628 -4.401 1.00 0.00 N ATOM 199 CA THR A 10 6.291 -7.262 -4.077 1.00 0.00 C ATOM 200 C THR A 10 7.552 -7.247 -3.221 1.00 0.00 C ATOM 201 O THR A 10 8.493 -6.504 -3.497 1.00 0.00 O ATOM 202 CB THR A 10 5.147 -6.553 -3.349 1.00 0.00 C ATOM 203 OG1 THR A 10 5.182 -5.158 -3.595 1.00 0.00 O ATOM 204 CG2 THR A 10 5.161 -6.755 -1.846 1.00 0.00 C ATOM 0 H THR A 10 5.049 -8.943 -3.935 1.00 0.00 H new ATOM 0 HA THR A 10 6.506 -6.733 -5.006 1.00 0.00 H new ATOM 0 HB THR A 10 4.238 -7.004 -3.746 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.442 -4.724 -3.122 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.321 -6.223 -1.400 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.078 -7.818 -1.621 1.00 0.00 H new ATOM 0 HG23 THR A 10 6.094 -6.369 -1.436 1.00 0.00 H new ATOM 212 N LEU A 11 7.561 -8.077 -2.180 1.00 0.00 N ATOM 213 CA LEU A 11 8.705 -8.166 -1.280 1.00 0.00 C ATOM 214 C LEU A 11 9.997 -8.287 -2.076 1.00 0.00 C ATOM 215 O LEU A 11 11.063 -7.872 -1.624 1.00 0.00 O ATOM 216 CB LEU A 11 8.554 -9.363 -0.340 1.00 0.00 C ATOM 217 CG LEU A 11 7.668 -9.119 0.883 1.00 0.00 C ATOM 218 CD1 LEU A 11 6.225 -8.893 0.459 1.00 0.00 C ATOM 219 CD2 LEU A 11 7.765 -10.287 1.852 1.00 0.00 C ATOM 0 H LEU A 11 6.788 -8.697 -1.940 1.00 0.00 H new ATOM 0 HA LEU A 11 8.744 -7.255 -0.683 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.144 -10.200 -0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.544 -9.664 0.002 1.00 0.00 H new ATOM 0 HG LEU A 11 8.020 -8.221 1.391 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.609 -8.721 1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.170 -8.024 -0.197 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.860 -9.772 -0.072 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.128 -10.097 2.716 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.438 -11.200 1.355 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.798 -10.402 2.181 1.00 0.00 H new ATOM 231 N ARG A 12 9.885 -8.855 -3.272 1.00 0.00 N ATOM 232 CA ARG A 12 11.033 -9.027 -4.143 1.00 0.00 C ATOM 233 C ARG A 12 11.599 -7.675 -4.557 1.00 0.00 C ATOM 234 O ARG A 12 12.814 -7.505 -4.669 1.00 0.00 O ATOM 235 CB ARG A 12 10.635 -9.838 -5.378 1.00 0.00 C ATOM 236 CG ARG A 12 11.328 -11.187 -5.472 1.00 0.00 C ATOM 237 CD ARG A 12 12.839 -11.032 -5.555 1.00 0.00 C ATOM 238 NE ARG A 12 13.481 -12.220 -6.112 1.00 0.00 N ATOM 239 CZ ARG A 12 14.798 -12.417 -6.118 1.00 0.00 C ATOM 240 NH1 ARG A 12 15.614 -11.508 -5.599 1.00 0.00 N ATOM 241 NH2 ARG A 12 15.299 -13.527 -6.643 1.00 0.00 N ATOM 0 H ARG A 12 9.007 -9.203 -3.657 1.00 0.00 H new ATOM 0 HA ARG A 12 11.806 -9.569 -3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.556 -9.994 -5.367 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.865 -9.258 -6.272 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.070 -11.791 -4.602 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.967 -11.722 -6.350 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.081 -10.166 -6.171 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.239 -10.837 -4.560 1.00 0.00 H new ATOM 0 HE ARG A 12 12.886 -12.941 -6.520 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.233 -10.653 -5.193 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.622 -11.664 -5.606 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.676 -14.229 -7.042 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.308 -13.679 -6.648 1.00 0.00 H new ATOM 255 N ARG A 13 10.710 -6.711 -4.770 1.00 0.00 N ATOM 256 CA ARG A 13 11.115 -5.367 -5.159 1.00 0.00 C ATOM 257 C ARG A 13 11.731 -4.640 -3.969 1.00 0.00 C ATOM 258 O ARG A 13 12.697 -3.892 -4.113 1.00 0.00 O ATOM 259 CB ARG A 13 9.914 -4.583 -5.689 1.00 0.00 C ATOM 260 CG ARG A 13 9.147 -5.311 -6.781 1.00 0.00 C ATOM 261 CD ARG A 13 8.328 -4.347 -7.624 1.00 0.00 C ATOM 262 NE ARG A 13 9.135 -3.240 -8.131 1.00 0.00 N ATOM 263 CZ ARG A 13 10.024 -3.361 -9.114 1.00 0.00 C ATOM 264 NH1 ARG A 13 10.224 -4.537 -9.697 1.00 0.00 N ATOM 265 NH2 ARG A 13 10.716 -2.304 -9.516 1.00 0.00 N ATOM 0 H ARG A 13 9.702 -6.837 -4.679 1.00 0.00 H new ATOM 0 HA ARG A 13 11.860 -5.443 -5.951 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.237 -4.368 -4.862 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.259 -3.624 -6.076 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.846 -5.851 -7.420 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.488 -6.053 -6.331 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.884 -4.885 -8.462 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.506 -3.952 -7.027 1.00 0.00 H new ATOM 0 HE ARG A 13 9.010 -2.321 -7.707 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.695 -5.354 -9.392 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.907 -4.623 -10.450 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.567 -1.398 -9.072 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.397 -2.397 -10.269 1.00 0.00 H new ATOM 279 N LEU A 14 11.165 -4.879 -2.791 1.00 0.00 N ATOM 280 CA LEU A 14 11.656 -4.261 -1.565 1.00 0.00 C ATOM 281 C LEU A 14 13.052 -4.779 -1.232 1.00 0.00 C ATOM 282 O LEU A 14 13.977 -4.000 -1.003 1.00 0.00 O ATOM 283 CB LEU A 14 10.695 -4.543 -0.405 1.00 0.00 C ATOM 284 CG LEU A 14 10.003 -3.309 0.174 1.00 0.00 C ATOM 285 CD1 LEU A 14 9.079 -2.681 -0.858 1.00 0.00 C ATOM 286 CD2 LEU A 14 9.229 -3.675 1.433 1.00 0.00 C ATOM 0 H LEU A 14 10.365 -5.497 -2.659 1.00 0.00 H new ATOM 0 HA LEU A 14 11.712 -3.183 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.932 -5.242 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 14 11.248 -5.039 0.393 1.00 0.00 H new ATOM 0 HG LEU A 14 10.767 -2.578 0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.595 -1.804 -0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 14 9.658 -2.384 -1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.320 -3.405 -1.155 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.742 -2.785 1.833 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.475 -4.424 1.192 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.915 -4.078 2.178 1.00 0.00 H new ATOM 298 N LEU A 15 13.195 -6.101 -1.210 1.00 0.00 N ATOM 299 CA LEU A 15 14.477 -6.726 -0.910 1.00 0.00 C ATOM 300 C LEU A 15 15.537 -6.296 -1.917 1.00 0.00 C ATOM 301 O LEU A 15 16.706 -6.123 -1.569 1.00 0.00 O ATOM 302 CB LEU A 15 14.337 -8.250 -0.919 1.00 0.00 C ATOM 303 CG LEU A 15 13.239 -8.805 -0.012 1.00 0.00 C ATOM 304 CD1 LEU A 15 12.604 -10.038 -0.634 1.00 0.00 C ATOM 305 CD2 LEU A 15 13.800 -9.128 1.365 1.00 0.00 C ATOM 0 H LEU A 15 12.438 -6.759 -1.396 1.00 0.00 H new ATOM 0 HA LEU A 15 14.790 -6.402 0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.142 -8.575 -1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.289 -8.689 -0.621 1.00 0.00 H new ATOM 0 HG LEU A 15 12.467 -8.044 0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.825 -10.418 0.027 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.167 -9.775 -1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.364 -10.806 -0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.005 -9.522 1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.591 -9.872 1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.206 -8.222 1.814 1.00 0.00 H new ATOM 317 N GLN A 16 15.121 -6.127 -3.167 1.00 0.00 N ATOM 318 CA GLN A 16 16.031 -5.718 -4.231 1.00 0.00 C ATOM 319 C GLN A 16 16.164 -4.196 -4.297 1.00 0.00 C ATOM 320 O GLN A 16 17.056 -3.675 -4.966 1.00 0.00 O ATOM 321 CB GLN A 16 15.543 -6.255 -5.577 1.00 0.00 C ATOM 322 CG GLN A 16 16.068 -7.643 -5.904 1.00 0.00 C ATOM 323 CD GLN A 16 15.782 -8.052 -7.336 1.00 0.00 C ATOM 324 OE1 GLN A 16 15.254 -7.267 -8.125 1.00 0.00 O ATOM 325 NE2 GLN A 16 16.129 -9.287 -7.679 1.00 0.00 N ATOM 0 H GLN A 16 14.157 -6.267 -3.469 1.00 0.00 H new ATOM 0 HA GLN A 16 17.013 -6.135 -4.009 1.00 0.00 H new ATOM 0 HB2 GLN A 16 14.453 -6.279 -5.576 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.846 -5.566 -6.365 1.00 0.00 H new ATOM 0 HG2 GLN A 16 17.144 -7.671 -5.730 1.00 0.00 H new ATOM 0 HG3 GLN A 16 15.616 -8.367 -5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 16 16.564 -9.904 -6.993 1.00 0.00 H new ATOM 0 HE22 GLN A 16 15.961 -9.619 -8.629 1.00 0.00 H new ATOM 334 N GLU A 17 15.276 -3.487 -3.603 1.00 0.00 N ATOM 335 CA GLU A 17 15.307 -2.029 -3.592 1.00 0.00 C ATOM 336 C GLU A 17 16.180 -1.500 -2.455 1.00 0.00 C ATOM 337 O GLU A 17 16.123 -0.317 -2.118 1.00 0.00 O ATOM 338 CB GLU A 17 13.889 -1.469 -3.459 1.00 0.00 C ATOM 339 CG GLU A 17 13.179 -1.287 -4.791 1.00 0.00 C ATOM 340 CD GLU A 17 11.685 -1.092 -4.632 1.00 0.00 C ATOM 341 OE1 GLU A 17 11.271 -0.450 -3.644 1.00 0.00 O ATOM 342 OE2 GLU A 17 10.927 -1.581 -5.496 1.00 0.00 O ATOM 0 H GLU A 17 14.529 -3.898 -3.043 1.00 0.00 H new ATOM 0 HA GLU A 17 15.739 -1.699 -4.537 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.300 -2.138 -2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.933 -0.508 -2.946 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.601 -0.426 -5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.363 -2.159 -5.419 1.00 0.00 H new ATOM 349 N ARG A 18 16.989 -2.378 -1.865 1.00 0.00 N ATOM 350 CA ARG A 18 17.869 -1.988 -0.770 1.00 0.00 C ATOM 351 C ARG A 18 19.016 -1.119 -1.278 1.00 0.00 C ATOM 352 O ARG A 18 19.534 -0.272 -0.549 1.00 0.00 O ATOM 353 CB ARG A 18 18.424 -3.231 -0.071 1.00 0.00 C ATOM 354 CG ARG A 18 19.252 -4.123 -0.982 1.00 0.00 C ATOM 355 CD ARG A 18 20.729 -4.081 -0.616 1.00 0.00 C ATOM 356 NE ARG A 18 21.542 -4.873 -1.536 1.00 0.00 N ATOM 357 CZ ARG A 18 21.622 -6.202 -1.499 1.00 0.00 C ATOM 358 NH1 ARG A 18 20.940 -6.889 -0.592 1.00 0.00 N ATOM 359 NH2 ARG A 18 22.386 -6.844 -2.373 1.00 0.00 N ATOM 0 H ARG A 18 17.052 -3.362 -2.128 1.00 0.00 H new ATOM 0 HA ARG A 18 17.287 -1.406 -0.055 1.00 0.00 H new ATOM 0 HB2 ARG A 18 19.038 -2.919 0.774 1.00 0.00 H new ATOM 0 HB3 ARG A 18 17.595 -3.810 0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 18 18.889 -5.149 -0.916 1.00 0.00 H new ATOM 0 HG3 ARG A 18 19.124 -3.806 -2.017 1.00 0.00 H new ATOM 0 HD2 ARG A 18 21.075 -3.048 -0.623 1.00 0.00 H new ATOM 0 HD3 ARG A 18 20.862 -4.455 0.399 1.00 0.00 H new ATOM 0 HE ARG A 18 22.080 -4.379 -2.248 1.00 0.00 H new ATOM 0 HH11 ARG A 18 20.351 -6.400 0.081 1.00 0.00 H new ATOM 0 HH12 ARG A 18 21.005 -7.907 -0.568 1.00 0.00 H new ATOM 0 HH21 ARG A 18 22.912 -6.320 -3.073 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.448 -7.862 -2.345 1.00 0.00 H new ATOM 556 N ASN A 32 5.419 10.902 -0.428 1.00 0.00 N ATOM 557 CA ASN A 32 4.493 11.956 -0.839 1.00 0.00 C ATOM 558 C ASN A 32 3.475 11.452 -1.863 1.00 0.00 C ATOM 559 O ASN A 32 2.286 11.754 -1.766 1.00 0.00 O ATOM 560 CB ASN A 32 5.267 13.140 -1.420 1.00 0.00 C ATOM 561 CG ASN A 32 4.413 14.388 -1.538 1.00 0.00 C ATOM 562 OD1 ASN A 32 4.268 14.955 -2.621 1.00 0.00 O ATOM 563 ND2 ASN A 32 3.841 14.821 -0.420 1.00 0.00 N ATOM 0 HA ASN A 32 3.946 12.275 0.048 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.130 13.352 -0.788 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.651 12.872 -2.404 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.254 15.655 -0.437 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.989 14.319 0.456 1.00 0.00 H new ATOM 570 N GLN A 33 3.946 10.685 -2.843 1.00 0.00 N ATOM 571 CA GLN A 33 3.063 10.149 -3.875 1.00 0.00 C ATOM 572 C GLN A 33 1.994 9.254 -3.265 1.00 0.00 C ATOM 573 O GLN A 33 0.909 9.099 -3.826 1.00 0.00 O ATOM 574 CB GLN A 33 3.850 9.375 -4.926 1.00 0.00 C ATOM 575 CG GLN A 33 5.140 10.056 -5.354 1.00 0.00 C ATOM 576 CD GLN A 33 4.924 11.489 -5.797 1.00 0.00 C ATOM 577 OE1 GLN A 33 4.416 12.315 -5.039 1.00 0.00 O ATOM 578 NE2 GLN A 33 5.310 11.792 -7.031 1.00 0.00 N ATOM 0 H GLN A 33 4.926 10.422 -2.944 1.00 0.00 H new ATOM 0 HA GLN A 33 2.577 10.995 -4.360 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.086 8.386 -4.534 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.220 9.228 -5.803 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.848 10.039 -4.525 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.591 9.491 -6.170 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.727 11.075 -7.625 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.190 12.741 -7.384 1.00 0.00 H new ATOM 587 N ALA A 34 2.290 8.687 -2.099 1.00 0.00 N ATOM 588 CA ALA A 34 1.333 7.841 -1.412 1.00 0.00 C ATOM 589 C ALA A 34 0.153 8.690 -0.984 1.00 0.00 C ATOM 590 O ALA A 34 -0.981 8.452 -1.396 1.00 0.00 O ATOM 591 CB ALA A 34 1.977 7.166 -0.210 1.00 0.00 C ATOM 0 H ALA A 34 3.181 8.800 -1.616 1.00 0.00 H new ATOM 0 HA ALA A 34 0.991 7.055 -2.085 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.242 6.536 0.291 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.814 6.552 -0.543 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.337 7.925 0.484 1.00 0.00 H new ATOM 597 N LEU A 35 0.442 9.712 -0.184 1.00 0.00 N ATOM 598 CA LEU A 35 -0.579 10.638 0.273 1.00 0.00 C ATOM 599 C LEU A 35 -1.192 11.356 -0.923 1.00 0.00 C ATOM 600 O LEU A 35 -2.363 11.734 -0.908 1.00 0.00 O ATOM 601 CB LEU A 35 0.022 11.658 1.243 1.00 0.00 C ATOM 602 CG LEU A 35 0.779 11.055 2.428 1.00 0.00 C ATOM 603 CD1 LEU A 35 1.931 11.958 2.840 1.00 0.00 C ATOM 604 CD2 LEU A 35 -0.164 10.821 3.597 1.00 0.00 C ATOM 0 H LEU A 35 1.380 9.917 0.160 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.355 10.078 0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.701 12.307 0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.780 12.289 1.626 1.00 0.00 H new ATOM 0 HG LEU A 35 1.191 10.093 2.122 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.458 11.513 3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.619 12.074 2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.542 12.935 3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.391 10.392 4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.605 11.769 3.904 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.954 10.134 3.295 1.00 0.00 H new ATOM 616 N LEU A 36 -0.372 11.550 -1.954 1.00 0.00 N ATOM 617 CA LEU A 36 -0.801 12.234 -3.167 1.00 0.00 C ATOM 618 C LEU A 36 -1.981 11.529 -3.839 1.00 0.00 C ATOM 619 O LEU A 36 -2.948 12.179 -4.233 1.00 0.00 O ATOM 620 CB LEU A 36 0.371 12.370 -4.146 1.00 0.00 C ATOM 621 CG LEU A 36 0.790 13.809 -4.452 1.00 0.00 C ATOM 622 CD1 LEU A 36 -0.355 14.574 -5.096 1.00 0.00 C ATOM 623 CD2 LEU A 36 1.254 14.509 -3.182 1.00 0.00 C ATOM 0 H LEU A 36 0.600 11.240 -1.971 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.141 13.228 -2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.229 11.836 -3.739 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.103 11.878 -5.081 1.00 0.00 H new ATOM 0 HG LEU A 36 1.622 13.783 -5.155 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.038 15.595 -5.306 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.642 14.084 -6.027 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.208 14.592 -4.418 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.549 15.532 -3.417 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.441 14.523 -2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.105 13.974 -2.762 1.00 0.00 H new ATOM 635 N ARG A 37 -1.894 10.212 -4.017 1.00 0.00 N ATOM 636 CA ARG A 37 -2.964 9.476 -4.688 1.00 0.00 C ATOM 637 C ARG A 37 -3.822 8.643 -3.736 1.00 0.00 C ATOM 638 O ARG A 37 -4.861 8.135 -4.145 1.00 0.00 O ATOM 639 CB ARG A 37 -2.375 8.570 -5.771 1.00 0.00 C ATOM 640 CG ARG A 37 -3.228 8.493 -7.027 1.00 0.00 C ATOM 641 CD ARG A 37 -3.016 7.181 -7.764 1.00 0.00 C ATOM 642 NE ARG A 37 -1.953 7.278 -8.761 1.00 0.00 N ATOM 643 CZ ARG A 37 -1.801 6.423 -9.769 1.00 0.00 C ATOM 644 NH1 ARG A 37 -2.642 5.407 -9.920 1.00 0.00 N ATOM 645 NH2 ARG A 37 -0.807 6.585 -10.632 1.00 0.00 N ATOM 0 H ARG A 37 -1.107 9.640 -3.711 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.621 10.225 -5.130 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.382 8.933 -6.037 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.249 7.566 -5.365 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.280 8.596 -6.761 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.983 9.326 -7.686 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.770 6.398 -7.047 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.945 6.885 -8.252 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.288 8.047 -8.680 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.410 5.278 -9.261 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.520 4.755 -10.695 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.159 7.365 -10.523 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.691 5.929 -11.405 1.00 0.00 H new ATOM 659 N ILE A 38 -3.408 8.482 -2.482 1.00 0.00 N ATOM 660 CA ILE A 38 -4.194 7.679 -1.543 1.00 0.00 C ATOM 661 C ILE A 38 -5.445 8.407 -1.058 1.00 0.00 C ATOM 662 O ILE A 38 -6.540 7.853 -1.085 1.00 0.00 O ATOM 663 CB ILE A 38 -3.375 7.249 -0.310 1.00 0.00 C ATOM 664 CG1 ILE A 38 -4.222 6.358 0.599 1.00 0.00 C ATOM 665 CG2 ILE A 38 -2.891 8.463 0.458 1.00 0.00 C ATOM 666 CD1 ILE A 38 -4.063 4.879 0.320 1.00 0.00 C ATOM 0 H ILE A 38 -2.554 8.885 -2.097 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.489 6.794 -2.108 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.507 6.686 -0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.954 6.554 1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.271 6.630 0.484 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.315 8.139 1.325 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.262 9.075 -0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.748 9.049 0.790 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.694 4.310 1.003 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.359 4.669 -0.708 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.021 4.592 0.463 1.00 0.00 H new ATOM 678 N LEU A 39 -5.277 9.641 -0.613 1.00 0.00 N ATOM 679 CA LEU A 39 -6.397 10.427 -0.118 1.00 0.00 C ATOM 680 C LEU A 39 -7.169 11.051 -1.272 1.00 0.00 C ATOM 681 O LEU A 39 -8.235 11.632 -1.076 1.00 0.00 O ATOM 682 CB LEU A 39 -5.893 11.516 0.833 1.00 0.00 C ATOM 683 CG LEU A 39 -5.953 11.169 2.326 1.00 0.00 C ATOM 684 CD1 LEU A 39 -5.452 9.755 2.585 1.00 0.00 C ATOM 685 CD2 LEU A 39 -5.140 12.171 3.129 1.00 0.00 C ATOM 0 H LEU A 39 -4.377 10.121 -0.584 1.00 0.00 H new ATOM 0 HA LEU A 39 -7.071 9.765 0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.861 11.751 0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.478 12.420 0.664 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.995 11.219 2.643 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.507 9.539 3.652 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -6.071 9.044 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.418 9.668 2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.190 11.915 4.187 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.102 12.146 2.798 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -5.545 13.172 2.978 1.00 0.00 H new ATOM 697 N LYS A 40 -6.612 10.942 -2.474 1.00 0.00 N ATOM 698 CA LYS A 40 -7.230 11.508 -3.661 1.00 0.00 C ATOM 699 C LYS A 40 -8.019 10.451 -4.420 1.00 0.00 C ATOM 700 O LYS A 40 -9.089 10.730 -4.960 1.00 0.00 O ATOM 701 CB LYS A 40 -6.151 12.118 -4.556 1.00 0.00 C ATOM 702 CG LYS A 40 -5.699 13.511 -4.128 1.00 0.00 C ATOM 703 CD LYS A 40 -5.540 13.644 -2.613 1.00 0.00 C ATOM 704 CE LYS A 40 -4.097 13.457 -2.180 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.173 14.367 -2.911 1.00 0.00 N ATOM 0 H LYS A 40 -5.728 10.463 -2.649 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.928 12.288 -3.357 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.286 11.455 -4.567 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.527 12.168 -5.578 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.749 13.744 -4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.423 14.246 -4.479 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.891 14.626 -2.295 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.168 12.905 -2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.013 13.640 -1.109 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.798 12.423 -2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.352 14.584 -2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.850 13.905 -3.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.670 15.249 -3.149 1.00 0.00 H new ATOM 719 N GLU A 41 -7.495 9.232 -4.440 1.00 0.00 N ATOM 720 CA GLU A 41 -8.173 8.132 -5.115 1.00 0.00 C ATOM 721 C GLU A 41 -9.089 7.399 -4.145 1.00 0.00 C ATOM 722 O GLU A 41 -9.777 6.450 -4.515 1.00 0.00 O ATOM 723 CB GLU A 41 -7.153 7.172 -5.732 1.00 0.00 C ATOM 724 CG GLU A 41 -6.506 6.236 -4.725 1.00 0.00 C ATOM 725 CD GLU A 41 -7.158 4.867 -4.695 1.00 0.00 C ATOM 726 OE1 GLU A 41 -7.628 4.410 -5.758 1.00 0.00 O ATOM 727 OE2 GLU A 41 -7.196 4.251 -3.610 1.00 0.00 O ATOM 0 H GLU A 41 -6.610 8.981 -4.000 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.784 8.541 -5.920 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.646 6.578 -6.502 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.375 7.753 -6.227 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.449 6.125 -4.965 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.562 6.682 -3.732 1.00 0.00 H new ATOM 734 N THR A 42 -9.096 7.860 -2.902 1.00 0.00 N ATOM 735 CA THR A 42 -9.929 7.275 -1.870 1.00 0.00 C ATOM 736 C THR A 42 -10.608 8.370 -1.048 1.00 0.00 C ATOM 737 O THR A 42 -11.287 8.083 -0.063 1.00 0.00 O ATOM 738 CB THR A 42 -9.087 6.380 -0.965 1.00 0.00 C ATOM 739 OG1 THR A 42 -8.523 5.310 -1.702 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.871 5.785 0.181 1.00 0.00 C ATOM 0 H THR A 42 -8.527 8.645 -2.586 1.00 0.00 H new ATOM 0 HA THR A 42 -10.702 6.670 -2.345 1.00 0.00 H new ATOM 0 HB THR A 42 -8.312 7.029 -0.556 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.904 5.666 -2.373 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.214 5.160 0.785 1.00 0.00 H new ATOM 0 HG22 THR A 42 -10.278 6.586 0.798 1.00 0.00 H new ATOM 0 HG23 THR A 42 -10.687 5.179 -0.212 1.00 0.00 H new ATOM 748 N GLU A 43 -10.419 9.629 -1.462 1.00 0.00 N ATOM 749 CA GLU A 43 -11.009 10.773 -0.769 1.00 0.00 C ATOM 750 C GLU A 43 -12.405 10.453 -0.250 1.00 0.00 C ATOM 751 O GLU A 43 -12.645 10.458 0.957 1.00 0.00 O ATOM 752 CB GLU A 43 -11.068 11.994 -1.697 1.00 0.00 C ATOM 753 CG GLU A 43 -11.493 11.675 -3.123 1.00 0.00 C ATOM 754 CD GLU A 43 -10.880 12.620 -4.139 1.00 0.00 C ATOM 755 OE1 GLU A 43 -9.870 13.276 -3.805 1.00 0.00 O ATOM 756 OE2 GLU A 43 -11.409 12.705 -5.267 1.00 0.00 O ATOM 0 H GLU A 43 -9.859 9.878 -2.277 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.371 11.001 0.085 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.762 12.722 -1.277 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.086 12.467 -1.720 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.205 10.652 -3.364 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.579 11.725 -3.194 1.00 0.00 H new ATOM 763 N PHE A 44 -13.325 10.180 -1.166 1.00 0.00 N ATOM 764 CA PHE A 44 -14.695 9.863 -0.798 1.00 0.00 C ATOM 765 C PHE A 44 -14.919 8.357 -0.693 1.00 0.00 C ATOM 766 O PHE A 44 -15.883 7.909 -0.073 1.00 0.00 O ATOM 767 CB PHE A 44 -15.662 10.453 -1.820 1.00 0.00 C ATOM 768 CG PHE A 44 -15.350 10.064 -3.237 1.00 0.00 C ATOM 769 CD1 PHE A 44 -15.593 8.775 -3.683 1.00 0.00 C ATOM 770 CD2 PHE A 44 -14.814 10.986 -4.121 1.00 0.00 C ATOM 771 CE1 PHE A 44 -15.307 8.413 -4.986 1.00 0.00 C ATOM 772 CE2 PHE A 44 -14.525 10.629 -5.424 1.00 0.00 C ATOM 773 CZ PHE A 44 -14.773 9.341 -5.858 1.00 0.00 C ATOM 0 H PHE A 44 -13.145 10.172 -2.170 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.881 10.301 0.182 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -16.675 10.130 -1.578 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -15.645 11.540 -1.738 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -16.010 8.045 -3.005 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -14.620 11.995 -3.788 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -15.501 7.405 -5.322 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -14.105 11.356 -6.103 1.00 0.00 H new ATOM 0 HZ PHE A 44 -14.550 9.061 -6.877 1.00 0.00 H new ATOM 783 N LYS A 45 -14.047 7.578 -1.325 1.00 0.00 N ATOM 784 CA LYS A 45 -14.186 6.126 -1.317 1.00 0.00 C ATOM 785 C LYS A 45 -14.197 5.540 0.099 1.00 0.00 C ATOM 786 O LYS A 45 -15.144 4.852 0.477 1.00 0.00 O ATOM 787 CB LYS A 45 -13.071 5.496 -2.150 1.00 0.00 C ATOM 788 CG LYS A 45 -12.907 6.152 -3.512 1.00 0.00 C ATOM 789 CD LYS A 45 -12.307 5.198 -4.530 1.00 0.00 C ATOM 790 CE LYS A 45 -12.039 5.901 -5.852 1.00 0.00 C ATOM 791 NZ LYS A 45 -13.138 5.682 -6.831 1.00 0.00 N ATOM 0 H LYS A 45 -13.242 7.925 -1.846 1.00 0.00 H new ATOM 0 HA LYS A 45 -15.154 5.889 -1.759 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.131 5.567 -1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.281 4.435 -2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.877 6.499 -3.867 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.269 7.031 -3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.377 4.784 -4.140 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -12.986 4.361 -4.692 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.917 6.970 -5.676 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.101 5.538 -6.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -12.917 6.177 -7.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -13.238 4.664 -7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -14.029 6.051 -6.441 1.00 0.00 H new ATOM 805 N LYS A 46 -13.143 5.790 0.875 1.00 0.00 N ATOM 806 CA LYS A 46 -13.055 5.250 2.232 1.00 0.00 C ATOM 807 C LYS A 46 -14.157 5.787 3.147 1.00 0.00 C ATOM 808 O LYS A 46 -14.860 5.013 3.794 1.00 0.00 O ATOM 809 CB LYS A 46 -11.685 5.551 2.848 1.00 0.00 C ATOM 810 CG LYS A 46 -11.380 7.034 2.975 1.00 0.00 C ATOM 811 CD LYS A 46 -9.922 7.276 3.337 1.00 0.00 C ATOM 812 CE LYS A 46 -9.785 8.318 4.436 1.00 0.00 C ATOM 813 NZ LYS A 46 -8.674 9.270 4.164 1.00 0.00 N ATOM 0 H LYS A 46 -12.345 6.358 0.591 1.00 0.00 H new ATOM 0 HA LYS A 46 -13.189 4.172 2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -11.633 5.093 3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.912 5.082 2.239 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -11.610 7.535 2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -12.023 7.475 3.737 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.467 6.341 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.376 7.605 2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.720 8.870 4.532 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.610 7.819 5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.614 9.964 4.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.777 8.747 4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.853 9.765 3.267 1.00 0.00 H new ATOM 827 N ILE A 47 -14.297 7.109 3.211 1.00 0.00 N ATOM 828 CA ILE A 47 -15.303 7.731 4.071 1.00 0.00 C ATOM 829 C ILE A 47 -16.674 7.093 3.890 1.00 0.00 C ATOM 830 O ILE A 47 -17.264 6.596 4.849 1.00 0.00 O ATOM 831 CB ILE A 47 -15.410 9.252 3.837 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.439 9.572 2.344 1.00 0.00 C ATOM 833 CG2 ILE A 47 -14.256 9.972 4.517 1.00 0.00 C ATOM 834 CD1 ILE A 47 -16.809 9.966 1.836 1.00 0.00 C ATOM 0 H ILE A 47 -13.729 7.769 2.680 1.00 0.00 H new ATOM 0 HA ILE A 47 -14.967 7.562 5.094 1.00 0.00 H new ATOM 0 HB ILE A 47 -16.345 9.602 4.275 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.738 10.382 2.141 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.091 8.702 1.787 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -14.344 11.045 4.344 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -14.284 9.774 5.588 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -13.312 9.614 4.107 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.754 10.179 0.768 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.509 9.149 2.007 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -17.152 10.855 2.366 1.00 0.00 H new ATOM 846 N LYS A 48 -17.177 7.094 2.658 1.00 0.00 N ATOM 847 CA LYS A 48 -18.477 6.497 2.374 1.00 0.00 C ATOM 848 C LYS A 48 -18.545 5.093 2.964 1.00 0.00 C ATOM 849 O LYS A 48 -19.592 4.649 3.432 1.00 0.00 O ATOM 850 CB LYS A 48 -18.724 6.445 0.865 1.00 0.00 C ATOM 851 CG LYS A 48 -18.945 7.812 0.237 1.00 0.00 C ATOM 852 CD LYS A 48 -20.384 7.990 -0.221 1.00 0.00 C ATOM 853 CE LYS A 48 -21.324 8.186 0.958 1.00 0.00 C ATOM 854 NZ LYS A 48 -22.588 8.860 0.554 1.00 0.00 N ATOM 0 H LYS A 48 -16.708 7.498 1.847 1.00 0.00 H new ATOM 0 HA LYS A 48 -19.251 7.113 2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -17.872 5.966 0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -19.595 5.819 0.669 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -18.693 8.590 0.958 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -18.274 7.936 -0.613 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -20.451 8.850 -0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -20.695 7.117 -0.794 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -21.555 7.218 1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -20.826 8.779 1.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -23.201 8.975 1.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -22.370 9.794 0.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -23.077 8.282 -0.159 1.00 0.00 H new ATOM 868 N VAL A 49 -17.408 4.407 2.936 1.00 0.00 N ATOM 869 CA VAL A 49 -17.314 3.051 3.466 1.00 0.00 C ATOM 870 C VAL A 49 -17.363 3.045 4.992 1.00 0.00 C ATOM 871 O VAL A 49 -17.910 2.125 5.599 1.00 0.00 O ATOM 872 CB VAL A 49 -16.023 2.350 3.000 1.00 0.00 C ATOM 873 CG1 VAL A 49 -16.004 0.898 3.460 1.00 0.00 C ATOM 874 CG2 VAL A 49 -15.884 2.437 1.488 1.00 0.00 C ATOM 0 H VAL A 49 -16.536 4.769 2.551 1.00 0.00 H new ATOM 0 HA VAL A 49 -18.174 2.505 3.079 1.00 0.00 H new ATOM 0 HB VAL A 49 -15.173 2.861 3.452 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -15.085 0.421 3.121 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -16.052 0.860 4.548 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -16.862 0.372 3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.967 1.937 1.178 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -16.739 1.953 1.016 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -15.847 3.484 1.186 1.00 0.00 H new ATOM 884 N LEU A 50 -16.792 4.075 5.608 1.00 0.00 N ATOM 885 CA LEU A 50 -16.778 4.177 7.064 1.00 0.00 C ATOM 886 C LEU A 50 -18.199 4.158 7.616 1.00 0.00 C ATOM 887 O LEU A 50 -18.441 3.685 8.726 1.00 0.00 O ATOM 888 CB LEU A 50 -16.061 5.453 7.505 1.00 0.00 C ATOM 889 CG LEU A 50 -14.691 5.673 6.865 1.00 0.00 C ATOM 890 CD1 LEU A 50 -14.096 6.999 7.316 1.00 0.00 C ATOM 891 CD2 LEU A 50 -13.755 4.522 7.204 1.00 0.00 C ATOM 0 H LEU A 50 -16.335 4.848 5.125 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.238 3.317 7.460 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -16.696 6.308 7.273 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -15.941 5.429 8.588 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.817 5.706 5.783 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -13.121 7.137 6.850 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -14.758 7.814 7.022 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -13.983 6.997 8.400 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -12.784 4.694 6.740 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -13.635 4.457 8.285 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -14.175 3.589 6.829 1.00 0.00 H new ATOM 903 N GLY A 51 -19.137 4.666 6.824 1.00 0.00 N ATOM 904 CA GLY A 51 -20.525 4.689 7.237 1.00 0.00 C ATOM 905 C GLY A 51 -21.377 3.752 6.407 1.00 0.00 C ATOM 906 O GLY A 51 -22.585 3.952 6.272 1.00 0.00 O ATOM 0 H GLY A 51 -18.959 5.063 5.901 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -20.596 4.409 8.288 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -20.913 5.704 7.151 1.00 0.00 H new ATOM 910 N SER A 52 -20.743 2.727 5.846 1.00 0.00 N ATOM 911 CA SER A 52 -21.441 1.752 5.020 1.00 0.00 C ATOM 912 C SER A 52 -22.244 0.785 5.884 1.00 0.00 C ATOM 913 O SER A 52 -23.438 0.581 5.662 1.00 0.00 O ATOM 914 CB SER A 52 -20.446 0.974 4.157 1.00 0.00 C ATOM 915 OG SER A 52 -20.214 1.634 2.924 1.00 0.00 O ATOM 0 H SER A 52 -19.744 2.551 5.950 1.00 0.00 H new ATOM 0 HA SER A 52 -22.130 2.292 4.370 1.00 0.00 H new ATOM 0 HB2 SER A 52 -19.505 0.860 4.695 1.00 0.00 H new ATOM 0 HB3 SER A 52 -20.829 -0.029 3.970 1.00 0.00 H new ATOM 0 HG SER A 52 -19.703 1.046 2.329 1.00 0.00 H new