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 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=-0.0022) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 58:sc= 0.269 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -105:sc= -0.788 (180deg=-3.15!) 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 19.884 16.166 19.910 1.00 0.00 N ATOM 153 CA LYS A 8 19.127 17.348 19.517 1.00 0.00 C ATOM 154 C LYS A 8 19.892 18.166 18.484 1.00 0.00 C ATOM 155 O LYS A 8 19.352 18.517 17.443 1.00 0.00 O ATOM 156 CB LYS A 8 18.812 18.209 20.742 1.00 0.00 C ATOM 157 CG LYS A 8 17.350 18.614 20.841 1.00 0.00 C ATOM 158 CD LYS A 8 17.157 19.776 21.803 1.00 0.00 C ATOM 159 CE LYS A 8 17.090 21.105 21.068 1.00 0.00 C ATOM 160 NZ LYS A 8 15.966 21.953 21.553 1.00 0.00 N ATOM 0 HA LYS A 8 18.191 17.017 19.067 1.00 0.00 H new ATOM 0 HB2 LYS A 8 19.090 17.661 21.642 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.428 19.108 20.712 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.981 18.892 19.854 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.757 17.762 21.174 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.240 19.628 22.374 1.00 0.00 H new ATOM 0 HD3 LYS A 8 17.978 19.797 22.519 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.031 21.640 21.199 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.973 20.923 20.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.955 22.850 21.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.066 21.454 21.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.091 22.148 22.567 1.00 0.00 H new ATOM 174 N ARG A 9 21.155 18.453 18.773 1.00 0.00 N ATOM 175 CA ARG A 9 22.000 19.226 17.865 1.00 0.00 C ATOM 176 C ARG A 9 21.953 18.682 16.439 1.00 0.00 C ATOM 177 O ARG A 9 22.372 19.357 15.498 1.00 0.00 O ATOM 178 CB ARG A 9 23.445 19.238 18.369 1.00 0.00 C ATOM 179 CG ARG A 9 24.086 17.860 18.405 1.00 0.00 C ATOM 180 CD ARG A 9 24.215 17.336 19.827 1.00 0.00 C ATOM 181 NE ARG A 9 25.154 18.127 20.622 1.00 0.00 N ATOM 182 CZ ARG A 9 24.792 19.074 21.487 1.00 0.00 C ATOM 183 NH1 ARG A 9 23.511 19.367 21.673 1.00 0.00 N ATOM 184 NH2 ARG A 9 25.719 19.734 22.167 1.00 0.00 N ATOM 0 H ARG A 9 21.620 18.162 19.633 1.00 0.00 H new ATOM 0 HA ARG A 9 21.611 20.244 17.846 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.039 19.890 17.729 1.00 0.00 H new ATOM 0 HB3 ARG A 9 23.469 19.667 19.371 1.00 0.00 H new ATOM 0 HG2 ARG A 9 23.489 17.165 17.814 1.00 0.00 H new ATOM 0 HG3 ARG A 9 25.072 17.905 17.943 1.00 0.00 H new ATOM 0 HD2 ARG A 9 23.236 17.346 20.307 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.547 16.298 19.802 1.00 0.00 H new ATOM 0 HE ARG A 9 26.150 17.942 20.507 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.792 18.865 21.151 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.245 20.094 22.338 1.00 0.00 H new ATOM 0 HH21 ARG A 9 26.706 19.516 22.027 1.00 0.00 H new ATOM 0 HH22 ARG A 9 25.446 20.459 22.830 1.00 0.00 H new ATOM 198 N THR A 10 21.444 17.467 16.279 1.00 0.00 N ATOM 199 CA THR A 10 21.349 16.853 14.968 1.00 0.00 C ATOM 200 C THR A 10 20.141 17.371 14.192 1.00 0.00 C ATOM 201 O THR A 10 20.119 17.304 12.964 1.00 0.00 O ATOM 202 CB THR A 10 21.264 15.338 15.097 1.00 0.00 C ATOM 203 OG1 THR A 10 22.437 14.814 15.694 1.00 0.00 O ATOM 204 CG2 THR A 10 21.072 14.650 13.768 1.00 0.00 C ATOM 0 H THR A 10 21.092 16.890 17.043 1.00 0.00 H new ATOM 0 HA THR A 10 22.249 17.121 14.415 1.00 0.00 H new ATOM 0 HB THR A 10 20.393 15.144 15.723 1.00 0.00 H new ATOM 0 HG1 THR A 10 22.359 13.840 15.768 1.00 0.00 H new ATOM 0 HG21 THR A 10 21.018 13.572 13.921 1.00 0.00 H new ATOM 0 HG22 THR A 10 20.147 14.998 13.308 1.00 0.00 H new ATOM 0 HG23 THR A 10 21.912 14.882 13.113 1.00 0.00 H new ATOM 212 N LEU A 11 19.132 17.886 14.900 1.00 0.00 N ATOM 213 CA LEU A 11 17.937 18.406 14.233 1.00 0.00 C ATOM 214 C LEU A 11 18.328 19.330 13.086 1.00 0.00 C ATOM 215 O LEU A 11 17.592 19.481 12.111 1.00 0.00 O ATOM 216 CB LEU A 11 17.023 19.149 15.218 1.00 0.00 C ATOM 217 CG LEU A 11 17.705 20.196 16.105 1.00 0.00 C ATOM 218 CD1 LEU A 11 18.228 21.359 15.280 1.00 0.00 C ATOM 219 CD2 LEU A 11 16.742 20.687 17.174 1.00 0.00 C ATOM 0 H LEU A 11 19.118 17.953 15.918 1.00 0.00 H new ATOM 0 HA LEU A 11 17.384 17.555 13.834 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.233 19.641 14.650 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.541 18.413 15.862 1.00 0.00 H new ATOM 0 HG LEU A 11 18.559 19.725 16.592 1.00 0.00 H new ATOM 0 HD11 LEU A 11 18.706 22.085 15.937 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.954 20.993 14.554 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.399 21.835 14.756 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.239 21.430 17.797 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.870 21.136 16.699 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.426 19.847 17.793 1.00 0.00 H new ATOM 231 N ARG A 12 19.501 19.940 13.214 1.00 0.00 N ATOM 232 CA ARG A 12 20.010 20.846 12.197 1.00 0.00 C ATOM 233 C ARG A 12 20.177 20.138 10.855 1.00 0.00 C ATOM 234 O ARG A 12 20.214 20.780 9.807 1.00 0.00 O ATOM 235 CB ARG A 12 21.348 21.435 12.649 1.00 0.00 C ATOM 236 CG ARG A 12 21.405 22.951 12.567 1.00 0.00 C ATOM 237 CD ARG A 12 22.788 23.476 12.914 1.00 0.00 C ATOM 238 NE ARG A 12 23.130 24.669 12.142 1.00 0.00 N ATOM 239 CZ ARG A 12 24.369 25.142 12.019 1.00 0.00 C ATOM 240 NH1 ARG A 12 25.383 24.528 12.614 1.00 0.00 N ATOM 241 NH2 ARG A 12 24.592 26.233 11.299 1.00 0.00 N ATOM 0 H ARG A 12 20.118 19.821 14.017 1.00 0.00 H new ATOM 0 HA ARG A 12 19.285 21.649 12.065 1.00 0.00 H new ATOM 0 HB2 ARG A 12 21.542 21.128 13.677 1.00 0.00 H new ATOM 0 HB3 ARG A 12 22.145 21.016 12.035 1.00 0.00 H new ATOM 0 HG2 ARG A 12 21.135 23.272 11.561 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.670 23.381 13.248 1.00 0.00 H new ATOM 0 HD2 ARG A 12 22.831 23.708 13.978 1.00 0.00 H new ATOM 0 HD3 ARG A 12 23.529 22.698 12.727 1.00 0.00 H new ATOM 0 HE ARG A 12 22.376 25.168 11.670 1.00 0.00 H new ATOM 0 HH11 ARG A 12 25.216 23.689 13.169 1.00 0.00 H new ATOM 0 HH12 ARG A 12 26.330 24.895 12.516 1.00 0.00 H new ATOM 0 HH21 ARG A 12 23.815 26.709 10.840 1.00 0.00 H new ATOM 0 HH22 ARG A 12 25.540 26.596 11.204 1.00 0.00 H new ATOM 255 N ARG A 13 20.273 18.813 10.893 1.00 0.00 N ATOM 256 CA ARG A 13 20.429 18.026 9.676 1.00 0.00 C ATOM 257 C ARG A 13 19.077 17.797 9.008 1.00 0.00 C ATOM 258 O ARG A 13 18.936 17.954 7.795 1.00 0.00 O ATOM 259 CB ARG A 13 21.093 16.684 9.990 1.00 0.00 C ATOM 260 CG ARG A 13 22.606 16.704 9.830 1.00 0.00 C ATOM 261 CD ARG A 13 23.229 15.372 10.220 1.00 0.00 C ATOM 262 NE ARG A 13 23.976 14.774 9.115 1.00 0.00 N ATOM 263 CZ ARG A 13 23.417 14.061 8.139 1.00 0.00 C ATOM 264 NH1 ARG A 13 22.106 13.850 8.127 1.00 0.00 N ATOM 265 NH2 ARG A 13 24.171 13.556 7.173 1.00 0.00 N ATOM 0 H ARG A 13 20.246 18.263 11.752 1.00 0.00 H new ATOM 0 HA ARG A 13 21.067 18.582 8.989 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.847 16.396 11.012 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.676 15.919 9.335 1.00 0.00 H new ATOM 0 HG2 ARG A 13 22.860 16.936 8.796 1.00 0.00 H new ATOM 0 HG3 ARG A 13 23.027 17.498 10.447 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.895 15.518 11.071 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.446 14.686 10.542 1.00 0.00 H new ATOM 0 HE ARG A 13 24.986 14.911 9.090 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.521 14.235 8.868 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.684 13.303 7.376 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.179 13.714 7.177 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.744 13.010 6.425 1.00 0.00 H new ATOM 279 N LEU A 14 18.086 17.429 9.813 1.00 0.00 N ATOM 280 CA LEU A 14 16.742 17.182 9.305 1.00 0.00 C ATOM 281 C LEU A 14 16.112 18.474 8.793 1.00 0.00 C ATOM 282 O LEU A 14 15.589 18.523 7.679 1.00 0.00 O ATOM 283 CB LEU A 14 15.864 16.571 10.399 1.00 0.00 C ATOM 284 CG LEU A 14 16.347 15.223 10.937 1.00 0.00 C ATOM 285 CD1 LEU A 14 15.969 15.065 12.402 1.00 0.00 C ATOM 286 CD2 LEU A 14 15.771 14.083 10.110 1.00 0.00 C ATOM 0 H LEU A 14 18.188 17.295 10.819 1.00 0.00 H new ATOM 0 HA LEU A 14 16.816 16.479 8.475 1.00 0.00 H new ATOM 0 HB2 LEU A 14 15.801 17.275 11.229 1.00 0.00 H new ATOM 0 HB3 LEU A 14 14.854 16.448 10.007 1.00 0.00 H new ATOM 0 HG LEU A 14 17.434 15.191 10.859 1.00 0.00 H new ATOM 0 HD11 LEU A 14 16.321 14.100 12.767 1.00 0.00 H new ATOM 0 HD12 LEU A 14 16.429 15.863 12.985 1.00 0.00 H new ATOM 0 HD13 LEU A 14 14.885 15.119 12.506 1.00 0.00 H new ATOM 0 HD21 LEU A 14 16.125 13.131 10.506 1.00 0.00 H new ATOM 0 HD22 LEU A 14 14.682 14.114 10.157 1.00 0.00 H new ATOM 0 HD23 LEU A 14 16.093 14.187 9.074 1.00 0.00 H new ATOM 298 N LEU A 15 16.167 19.518 9.614 1.00 0.00 N ATOM 299 CA LEU A 15 15.603 20.814 9.249 1.00 0.00 C ATOM 300 C LEU A 15 16.205 21.329 7.945 1.00 0.00 C ATOM 301 O LEU A 15 15.495 21.855 7.088 1.00 0.00 O ATOM 302 CB LEU A 15 15.839 21.828 10.369 1.00 0.00 C ATOM 303 CG LEU A 15 15.300 21.416 11.739 1.00 0.00 C ATOM 304 CD1 LEU A 15 15.934 22.254 12.837 1.00 0.00 C ATOM 305 CD2 LEU A 15 13.784 21.543 11.774 1.00 0.00 C ATOM 0 H LEU A 15 16.597 19.492 10.538 1.00 0.00 H new ATOM 0 HA LEU A 15 14.531 20.685 9.102 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.911 22.007 10.456 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.379 22.774 10.084 1.00 0.00 H new ATOM 0 HG LEU A 15 15.561 20.372 11.913 1.00 0.00 H new ATOM 0 HD11 LEU A 15 15.538 21.946 13.805 1.00 0.00 H new ATOM 0 HD12 LEU A 15 17.015 22.112 12.825 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.705 23.306 12.670 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.417 21.246 12.756 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.501 22.577 11.578 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.347 20.897 11.013 1.00 0.00 H new ATOM 317 N GLN A 16 17.518 21.181 7.804 1.00 0.00 N ATOM 318 CA GLN A 16 18.215 21.636 6.606 1.00 0.00 C ATOM 319 C GLN A 16 18.191 20.575 5.507 1.00 0.00 C ATOM 320 O GLN A 16 18.539 20.854 4.359 1.00 0.00 O ATOM 321 CB GLN A 16 19.661 22.001 6.942 1.00 0.00 C ATOM 322 CG GLN A 16 19.813 23.384 7.554 1.00 0.00 C ATOM 323 CD GLN A 16 21.089 24.078 7.117 1.00 0.00 C ATOM 324 OE1 GLN A 16 22.158 23.849 7.683 1.00 0.00 O ATOM 325 NE2 GLN A 16 20.981 24.930 6.105 1.00 0.00 N ATOM 0 H GLN A 16 18.121 20.750 8.504 1.00 0.00 H new ATOM 0 HA GLN A 16 17.694 22.519 6.236 1.00 0.00 H new ATOM 0 HB2 GLN A 16 20.062 21.261 7.634 1.00 0.00 H new ATOM 0 HB3 GLN A 16 20.261 21.947 6.034 1.00 0.00 H new ATOM 0 HG2 GLN A 16 18.956 23.997 7.274 1.00 0.00 H new ATOM 0 HG3 GLN A 16 19.804 23.299 8.641 1.00 0.00 H new ATOM 0 HE21 GLN A 16 20.074 25.088 5.666 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.805 25.426 5.766 1.00 0.00 H new ATOM 334 N GLU A 17 17.779 19.359 5.857 1.00 0.00 N ATOM 335 CA GLU A 17 17.714 18.268 4.891 1.00 0.00 C ATOM 336 C GLU A 17 16.751 18.602 3.753 1.00 0.00 C ATOM 337 O GLU A 17 16.832 18.023 2.670 1.00 0.00 O ATOM 338 CB GLU A 17 17.279 16.972 5.582 1.00 0.00 C ATOM 339 CG GLU A 17 18.240 15.815 5.363 1.00 0.00 C ATOM 340 CD GLU A 17 18.434 15.487 3.896 1.00 0.00 C ATOM 341 OE1 GLU A 17 19.283 16.137 3.250 1.00 0.00 O ATOM 342 OE2 GLU A 17 17.737 14.581 3.393 1.00 0.00 O ATOM 0 H GLU A 17 17.486 19.106 6.801 1.00 0.00 H new ATOM 0 HA GLU A 17 18.710 18.130 4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 17 17.182 17.155 6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 17 16.292 16.688 5.216 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.205 16.060 5.807 1.00 0.00 H new ATOM 0 HG3 GLU A 17 17.865 14.933 5.882 1.00 0.00 H new ATOM 349 N ARG A 18 15.839 19.536 4.006 1.00 0.00 N ATOM 350 CA ARG A 18 14.861 19.944 3.006 1.00 0.00 C ATOM 351 C ARG A 18 15.546 20.503 1.762 1.00 0.00 C ATOM 352 O ARG A 18 15.010 20.417 0.657 1.00 0.00 O ATOM 353 CB ARG A 18 13.908 20.988 3.592 1.00 0.00 C ATOM 354 CG ARG A 18 14.594 22.288 3.983 1.00 0.00 C ATOM 355 CD ARG A 18 13.818 23.499 3.492 1.00 0.00 C ATOM 356 NE ARG A 18 12.582 23.700 4.246 1.00 0.00 N ATOM 357 CZ ARG A 18 11.901 24.843 4.264 1.00 0.00 C ATOM 358 NH1 ARG A 18 12.332 25.891 3.570 1.00 0.00 N ATOM 359 NH2 ARG A 18 10.786 24.941 4.975 1.00 0.00 N ATOM 0 H ARG A 18 15.758 20.025 4.898 1.00 0.00 H new ATOM 0 HA ARG A 18 14.290 19.062 2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 18 13.127 21.204 2.863 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.417 20.568 4.470 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.695 22.335 5.067 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.602 22.308 3.568 1.00 0.00 H new ATOM 0 HD2 ARG A 18 14.443 24.388 3.576 1.00 0.00 H new ATOM 0 HD3 ARG A 18 13.582 23.374 2.435 1.00 0.00 H new ATOM 0 HE ARG A 18 12.220 22.917 4.791 1.00 0.00 H new ATOM 0 HH11 ARG A 18 13.188 25.821 3.020 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.806 26.765 3.587 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.450 24.140 5.509 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.265 25.818 4.988 1.00 0.00 H new ATOM 556 N ASN A 32 5.195 10.402 -0.062 1.00 0.00 N ATOM 557 CA ASN A 32 4.536 11.564 -0.658 1.00 0.00 C ATOM 558 C ASN A 32 3.494 11.151 -1.696 1.00 0.00 C ATOM 559 O ASN A 32 2.318 11.494 -1.576 1.00 0.00 O ATOM 560 CB ASN A 32 5.574 12.483 -1.303 1.00 0.00 C ATOM 561 CG ASN A 32 5.924 13.666 -0.422 1.00 0.00 C ATOM 562 OD1 ASN A 32 5.542 14.801 -0.706 1.00 0.00 O ATOM 563 ND2 ASN A 32 6.656 13.405 0.655 1.00 0.00 N ATOM 0 HA ASN A 32 4.021 12.098 0.141 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.478 11.912 -1.517 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.192 12.845 -2.258 1.00 0.00 H new ATOM 0 HD21 ASN A 32 6.923 14.161 1.285 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.951 12.449 0.852 1.00 0.00 H new ATOM 570 N GLN A 33 3.930 10.416 -2.713 1.00 0.00 N ATOM 571 CA GLN A 33 3.026 9.963 -3.766 1.00 0.00 C ATOM 572 C GLN A 33 1.909 9.100 -3.191 1.00 0.00 C ATOM 573 O GLN A 33 0.829 8.999 -3.772 1.00 0.00 O ATOM 574 CB GLN A 33 3.780 9.184 -4.840 1.00 0.00 C ATOM 575 CG GLN A 33 5.150 9.756 -5.171 1.00 0.00 C ATOM 576 CD GLN A 33 5.334 10.011 -6.654 1.00 0.00 C ATOM 577 OE1 GLN A 33 5.186 9.105 -7.474 1.00 0.00 O ATOM 578 NE2 GLN A 33 5.659 11.250 -7.006 1.00 0.00 N ATOM 0 H GLN A 33 4.899 10.122 -2.831 1.00 0.00 H new ATOM 0 HA GLN A 33 2.586 10.850 -4.223 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.898 8.152 -4.510 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.178 9.161 -5.748 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.291 10.689 -4.626 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.920 9.066 -4.827 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.771 11.970 -6.292 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.796 11.481 -7.990 1.00 0.00 H new ATOM 587 N ALA A 34 2.164 8.496 -2.034 1.00 0.00 N ATOM 588 CA ALA A 34 1.167 7.667 -1.377 1.00 0.00 C ATOM 589 C ALA A 34 -0.002 8.534 -0.949 1.00 0.00 C ATOM 590 O ALA A 34 -1.144 8.292 -1.334 1.00 0.00 O ATOM 591 CB ALA A 34 1.772 6.949 -0.181 1.00 0.00 C ATOM 0 H ALA A 34 3.051 8.567 -1.536 1.00 0.00 H new ATOM 0 HA ALA A 34 0.812 6.909 -2.075 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.010 6.334 0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.594 6.315 -0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.147 7.683 0.533 1.00 0.00 H new ATOM 597 N LEU A 35 0.303 9.571 -0.173 1.00 0.00 N ATOM 598 CA LEU A 35 -0.715 10.506 0.284 1.00 0.00 C ATOM 599 C LEU A 35 -1.224 11.328 -0.892 1.00 0.00 C ATOM 600 O LEU A 35 -2.359 11.804 -0.893 1.00 0.00 O ATOM 601 CB LEU A 35 -0.161 11.442 1.363 1.00 0.00 C ATOM 602 CG LEU A 35 0.980 10.869 2.204 1.00 0.00 C ATOM 603 CD1 LEU A 35 2.303 11.487 1.786 1.00 0.00 C ATOM 604 CD2 LEU A 35 0.723 11.102 3.687 1.00 0.00 C ATOM 0 H LEU A 35 1.247 9.783 0.151 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.535 9.932 0.715 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.188 12.356 0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.976 11.723 2.030 1.00 0.00 H new ATOM 0 HG LEU A 35 1.031 9.794 2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.107 11.070 2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.491 11.268 0.735 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.262 12.567 1.930 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.546 10.687 4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.646 12.172 3.879 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.208 10.614 3.976 1.00 0.00 H new ATOM 616 N LEU A 36 -0.360 11.498 -1.891 1.00 0.00 N ATOM 617 CA LEU A 36 -0.697 12.270 -3.076 1.00 0.00 C ATOM 618 C LEU A 36 -1.894 11.679 -3.818 1.00 0.00 C ATOM 619 O LEU A 36 -2.795 12.408 -4.217 1.00 0.00 O ATOM 620 CB LEU A 36 0.513 12.384 -4.008 1.00 0.00 C ATOM 621 CG LEU A 36 0.915 13.818 -4.369 1.00 0.00 C ATOM 622 CD1 LEU A 36 2.311 14.133 -3.853 1.00 0.00 C ATOM 623 CD2 LEU A 36 0.842 14.033 -5.875 1.00 0.00 C ATOM 0 H LEU A 36 0.582 11.108 -1.899 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.979 13.269 -2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.364 11.891 -3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.298 11.840 -4.928 1.00 0.00 H new ATOM 0 HG LEU A 36 0.211 14.499 -3.889 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.576 15.156 -4.121 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.331 14.025 -2.769 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.028 13.444 -4.300 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.131 15.057 -6.111 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.519 13.341 -6.375 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.177 13.855 -6.219 1.00 0.00 H new ATOM 635 N ARG A 37 -1.897 10.366 -4.045 1.00 0.00 N ATOM 636 CA ARG A 37 -2.993 9.744 -4.782 1.00 0.00 C ATOM 637 C ARG A 37 -3.945 8.958 -3.893 1.00 0.00 C ATOM 638 O ARG A 37 -5.049 8.643 -4.325 1.00 0.00 O ATOM 639 CB ARG A 37 -2.436 8.830 -5.875 1.00 0.00 C ATOM 640 CG ARG A 37 -1.504 7.748 -5.349 1.00 0.00 C ATOM 641 CD ARG A 37 -2.097 6.359 -5.530 1.00 0.00 C ATOM 642 NE ARG A 37 -1.966 5.547 -4.322 1.00 0.00 N ATOM 643 CZ ARG A 37 -0.836 4.954 -3.945 1.00 0.00 C ATOM 644 NH1 ARG A 37 0.264 5.078 -4.679 1.00 0.00 N ATOM 645 NH2 ARG A 37 -0.803 4.236 -2.831 1.00 0.00 N ATOM 0 H ARG A 37 -1.167 9.724 -3.736 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.570 10.556 -5.224 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.266 8.358 -6.400 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.900 9.436 -6.605 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.548 7.806 -5.869 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.303 7.923 -4.292 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.150 6.446 -5.796 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.599 5.857 -6.360 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.790 5.428 -3.733 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.245 5.630 -5.537 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.127 4.621 -4.385 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.644 4.138 -2.262 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.063 3.782 -2.543 1.00 0.00 H new ATOM 659 N ILE A 38 -3.557 8.645 -2.661 1.00 0.00 N ATOM 660 CA ILE A 38 -4.456 7.897 -1.787 1.00 0.00 C ATOM 661 C ILE A 38 -5.590 8.776 -1.274 1.00 0.00 C ATOM 662 O ILE A 38 -6.758 8.408 -1.358 1.00 0.00 O ATOM 663 CB ILE A 38 -3.727 7.256 -0.588 1.00 0.00 C ATOM 664 CG1 ILE A 38 -4.670 6.306 0.150 1.00 0.00 C ATOM 665 CG2 ILE A 38 -3.202 8.321 0.358 1.00 0.00 C ATOM 666 CD1 ILE A 38 -4.066 4.947 0.424 1.00 0.00 C ATOM 0 H ILE A 38 -2.654 8.888 -2.253 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.866 7.095 -2.401 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.876 6.689 -0.964 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.964 6.761 1.096 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.578 6.179 -0.439 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.692 7.845 1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.503 8.967 -0.173 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.034 8.918 0.732 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.791 4.326 0.950 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.797 4.471 -0.519 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.174 5.063 1.039 1.00 0.00 H new ATOM 678 N LEU A 39 -5.248 9.945 -0.754 1.00 0.00 N ATOM 679 CA LEU A 39 -6.252 10.865 -0.241 1.00 0.00 C ATOM 680 C LEU A 39 -7.206 11.295 -1.348 1.00 0.00 C ATOM 681 O LEU A 39 -8.317 11.741 -1.079 1.00 0.00 O ATOM 682 CB LEU A 39 -5.581 12.092 0.379 1.00 0.00 C ATOM 683 CG LEU A 39 -5.288 11.983 1.876 1.00 0.00 C ATOM 684 CD1 LEU A 39 -4.673 13.274 2.394 1.00 0.00 C ATOM 685 CD2 LEU A 39 -6.558 11.649 2.643 1.00 0.00 C ATOM 0 H LEU A 39 -4.287 10.278 -0.676 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.826 10.349 0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.644 12.279 -0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.219 12.960 0.212 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.571 11.176 2.030 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.471 13.178 3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.741 13.471 1.865 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.366 14.099 2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.332 11.575 3.707 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.297 12.434 2.483 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.957 10.698 2.290 1.00 0.00 H new ATOM 697 N LYS A 40 -6.756 11.175 -2.594 1.00 0.00 N ATOM 698 CA LYS A 40 -7.563 11.568 -3.742 1.00 0.00 C ATOM 699 C LYS A 40 -8.248 10.370 -4.385 1.00 0.00 C ATOM 700 O LYS A 40 -9.408 10.448 -4.788 1.00 0.00 O ATOM 701 CB LYS A 40 -6.690 12.280 -4.773 1.00 0.00 C ATOM 702 CG LYS A 40 -6.373 13.720 -4.409 1.00 0.00 C ATOM 703 CD LYS A 40 -5.725 13.831 -3.034 1.00 0.00 C ATOM 704 CE LYS A 40 -4.272 14.257 -3.132 1.00 0.00 C ATOM 705 NZ LYS A 40 -4.059 15.635 -2.610 1.00 0.00 N ATOM 0 H LYS A 40 -5.835 10.808 -2.833 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.339 12.246 -3.386 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.757 11.729 -4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.194 12.261 -5.739 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.707 14.146 -5.159 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.290 14.309 -4.426 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.276 14.551 -2.429 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.789 12.871 -2.523 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.650 13.557 -2.573 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.949 14.209 -4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.054 15.887 -2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.632 16.307 -3.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.342 15.675 -1.610 1.00 0.00 H new ATOM 719 N GLU A 41 -7.525 9.262 -4.478 1.00 0.00 N ATOM 720 CA GLU A 41 -8.076 8.051 -5.077 1.00 0.00 C ATOM 721 C GLU A 41 -8.725 7.164 -4.021 1.00 0.00 C ATOM 722 O GLU A 41 -9.226 6.081 -4.325 1.00 0.00 O ATOM 723 CB GLU A 41 -6.979 7.294 -5.830 1.00 0.00 C ATOM 724 CG GLU A 41 -6.087 6.451 -4.933 1.00 0.00 C ATOM 725 CD GLU A 41 -6.412 4.972 -5.006 1.00 0.00 C ATOM 726 OE1 GLU A 41 -5.940 4.305 -5.951 1.00 0.00 O ATOM 727 OE2 GLU A 41 -7.139 4.479 -4.118 1.00 0.00 O ATOM 0 H GLU A 41 -6.563 9.175 -4.150 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.852 8.337 -5.787 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.443 6.648 -6.575 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.361 8.011 -6.370 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.046 6.604 -5.216 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.190 6.791 -3.902 1.00 0.00 H new ATOM 734 N THR A 42 -8.722 7.638 -2.784 1.00 0.00 N ATOM 735 CA THR A 42 -9.317 6.906 -1.680 1.00 0.00 C ATOM 736 C THR A 42 -10.052 7.861 -0.735 1.00 0.00 C ATOM 737 O THR A 42 -10.491 7.463 0.343 1.00 0.00 O ATOM 738 CB THR A 42 -8.234 6.124 -0.933 1.00 0.00 C ATOM 739 OG1 THR A 42 -7.667 5.134 -1.773 1.00 0.00 O ATOM 740 CG2 THR A 42 -8.738 5.429 0.312 1.00 0.00 C ATOM 0 H THR A 42 -8.310 8.533 -2.520 1.00 0.00 H new ATOM 0 HA THR A 42 -10.047 6.200 -2.075 1.00 0.00 H new ATOM 0 HB THR A 42 -7.496 6.869 -0.636 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.295 5.559 -2.574 1.00 0.00 H new ATOM 0 HG21 THR A 42 -7.916 4.895 0.789 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.140 6.169 1.004 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.522 4.721 0.042 1.00 0.00 H new ATOM 748 N GLU A 43 -10.191 9.126 -1.151 1.00 0.00 N ATOM 749 CA GLU A 43 -10.881 10.131 -0.344 1.00 0.00 C ATOM 750 C GLU A 43 -12.183 9.581 0.219 1.00 0.00 C ATOM 751 O GLU A 43 -12.367 9.514 1.435 1.00 0.00 O ATOM 752 CB GLU A 43 -11.175 11.391 -1.169 1.00 0.00 C ATOM 753 CG GLU A 43 -11.671 11.112 -2.581 1.00 0.00 C ATOM 754 CD GLU A 43 -11.185 12.140 -3.585 1.00 0.00 C ATOM 755 OE1 GLU A 43 -10.584 13.150 -3.158 1.00 0.00 O ATOM 756 OE2 GLU A 43 -11.404 11.936 -4.797 1.00 0.00 O ATOM 0 H GLU A 43 -9.834 9.474 -2.041 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.220 10.393 0.482 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.921 11.988 -0.645 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.268 11.993 -1.227 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.337 10.122 -2.890 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.761 11.095 -2.582 1.00 0.00 H new ATOM 763 N PHE A 44 -13.091 9.197 -0.671 1.00 0.00 N ATOM 764 CA PHE A 44 -14.382 8.664 -0.262 1.00 0.00 C ATOM 765 C PHE A 44 -14.322 7.153 -0.068 1.00 0.00 C ATOM 766 O PHE A 44 -15.119 6.584 0.678 1.00 0.00 O ATOM 767 CB PHE A 44 -15.450 9.013 -1.299 1.00 0.00 C ATOM 768 CG PHE A 44 -15.672 10.490 -1.459 1.00 0.00 C ATOM 769 CD1 PHE A 44 -16.196 11.240 -0.419 1.00 0.00 C ATOM 770 CD2 PHE A 44 -15.357 11.128 -2.648 1.00 0.00 C ATOM 771 CE1 PHE A 44 -16.401 12.600 -0.562 1.00 0.00 C ATOM 772 CE2 PHE A 44 -15.560 12.485 -2.797 1.00 0.00 C ATOM 773 CZ PHE A 44 -16.084 13.223 -1.753 1.00 0.00 C ATOM 0 H PHE A 44 -12.955 9.245 -1.681 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.644 9.119 0.693 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -15.162 8.591 -2.262 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -16.390 8.541 -1.013 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -16.447 10.757 0.514 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -14.948 10.557 -3.468 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -16.809 13.174 0.257 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -15.309 12.970 -3.729 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.245 14.285 -1.868 1.00 0.00 H new ATOM 783 N LYS A 45 -13.384 6.500 -0.751 1.00 0.00 N ATOM 784 CA LYS A 45 -13.247 5.051 -0.649 1.00 0.00 C ATOM 785 C LYS A 45 -13.022 4.606 0.798 1.00 0.00 C ATOM 786 O LYS A 45 -13.696 3.701 1.288 1.00 0.00 O ATOM 787 CB LYS A 45 -12.093 4.559 -1.528 1.00 0.00 C ATOM 788 CG LYS A 45 -12.093 5.146 -2.933 1.00 0.00 C ATOM 789 CD LYS A 45 -13.411 4.896 -3.650 1.00 0.00 C ATOM 790 CE LYS A 45 -13.665 5.938 -4.726 1.00 0.00 C ATOM 791 NZ LYS A 45 -15.116 6.090 -5.022 1.00 0.00 N ATOM 0 H LYS A 45 -12.713 6.948 -1.376 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.181 4.610 -0.998 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.149 4.805 -1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.141 3.472 -1.599 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.907 6.219 -2.879 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.277 4.709 -3.509 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.400 3.903 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.228 4.910 -2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.258 6.897 -4.406 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -13.137 5.655 -5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.246 6.810 -5.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.500 5.182 -5.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.617 6.385 -4.160 1.00 0.00 H new ATOM 805 N LYS A 46 -12.057 5.228 1.468 1.00 0.00 N ATOM 806 CA LYS A 46 -11.731 4.873 2.849 1.00 0.00 C ATOM 807 C LYS A 46 -12.848 5.241 3.825 1.00 0.00 C ATOM 808 O LYS A 46 -13.179 4.458 4.715 1.00 0.00 O ATOM 809 CB LYS A 46 -10.432 5.556 3.281 1.00 0.00 C ATOM 810 CG LYS A 46 -10.538 7.070 3.371 1.00 0.00 C ATOM 811 CD LYS A 46 -9.166 7.721 3.461 1.00 0.00 C ATOM 812 CE LYS A 46 -9.266 9.238 3.434 1.00 0.00 C ATOM 813 NZ LYS A 46 -10.250 9.747 4.429 1.00 0.00 N ATOM 0 H LYS A 46 -11.487 5.979 1.080 1.00 0.00 H new ATOM 0 HA LYS A 46 -11.609 3.790 2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -10.131 5.163 4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -9.643 5.297 2.574 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -11.066 7.451 2.497 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.129 7.343 4.245 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.671 7.404 4.379 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.546 7.381 2.631 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.286 9.670 3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.557 9.565 2.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.117 10.047 3.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.480 8.993 5.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.842 10.557 4.937 1.00 0.00 H new ATOM 827 N ILE A 47 -13.408 6.436 3.677 1.00 0.00 N ATOM 828 CA ILE A 47 -14.462 6.890 4.578 1.00 0.00 C ATOM 829 C ILE A 47 -15.756 6.108 4.389 1.00 0.00 C ATOM 830 O ILE A 47 -16.302 5.571 5.352 1.00 0.00 O ATOM 831 CB ILE A 47 -14.742 8.400 4.429 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.086 8.754 2.982 1.00 0.00 C ATOM 833 CG2 ILE A 47 -13.539 9.202 4.899 1.00 0.00 C ATOM 834 CD1 ILE A 47 -16.574 8.820 2.712 1.00 0.00 C ATOM 0 H ILE A 47 -13.153 7.103 2.949 1.00 0.00 H new ATOM 0 HA ILE A 47 -14.091 6.704 5.586 1.00 0.00 H new ATOM 0 HB ILE A 47 -15.601 8.652 5.050 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.637 9.716 2.736 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.637 8.014 2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -13.746 10.267 4.790 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -13.338 8.977 5.946 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -12.669 8.938 4.298 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.743 9.076 1.666 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.026 7.852 2.926 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -17.026 9.580 3.349 1.00 0.00 H new ATOM 846 N LYS A 48 -16.254 6.040 3.157 1.00 0.00 N ATOM 847 CA LYS A 48 -17.491 5.314 2.886 1.00 0.00 C ATOM 848 C LYS A 48 -17.438 3.917 3.497 1.00 0.00 C ATOM 849 O LYS A 48 -18.445 3.402 3.985 1.00 0.00 O ATOM 850 CB LYS A 48 -17.747 5.230 1.378 1.00 0.00 C ATOM 851 CG LYS A 48 -16.744 4.370 0.626 1.00 0.00 C ATOM 852 CD LYS A 48 -17.316 3.000 0.301 1.00 0.00 C ATOM 853 CE LYS A 48 -16.470 2.273 -0.732 1.00 0.00 C ATOM 854 NZ LYS A 48 -16.949 2.524 -2.119 1.00 0.00 N ATOM 0 H LYS A 48 -15.826 6.474 2.339 1.00 0.00 H new ATOM 0 HA LYS A 48 -18.315 5.859 3.345 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -18.748 4.832 1.212 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -17.731 6.237 0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -16.453 4.872 -0.297 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -15.841 4.255 1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -17.373 2.403 1.211 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -18.334 3.109 -0.073 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -15.432 2.595 -0.643 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -16.490 1.202 -0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -16.346 2.011 -2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -17.931 2.194 -2.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -16.906 3.543 -2.322 1.00 0.00 H new ATOM 868 N VAL A 49 -16.256 3.310 3.465 1.00 0.00 N ATOM 869 CA VAL A 49 -16.066 1.971 4.013 1.00 0.00 C ATOM 870 C VAL A 49 -15.933 2.005 5.534 1.00 0.00 C ATOM 871 O VAL A 49 -16.294 1.047 6.218 1.00 0.00 O ATOM 872 CB VAL A 49 -14.818 1.293 3.417 1.00 0.00 C ATOM 873 CG1 VAL A 49 -14.679 -0.132 3.935 1.00 0.00 C ATOM 874 CG2 VAL A 49 -14.876 1.311 1.898 1.00 0.00 C ATOM 0 H VAL A 49 -15.414 3.724 3.065 1.00 0.00 H new ATOM 0 HA VAL A 49 -16.951 1.395 3.744 1.00 0.00 H new ATOM 0 HB VAL A 49 -13.939 1.855 3.733 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -13.791 -0.592 3.501 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -14.586 -0.117 5.021 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -15.560 -0.709 3.654 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -13.986 0.828 1.494 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -15.764 0.776 1.561 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -14.919 2.342 1.548 1.00 0.00 H new ATOM 884 N LEU A 50 -15.407 3.108 6.057 1.00 0.00 N ATOM 885 CA LEU A 50 -15.224 3.254 7.498 1.00 0.00 C ATOM 886 C LEU A 50 -16.511 3.725 8.170 1.00 0.00 C ATOM 887 O LEU A 50 -16.770 3.403 9.329 1.00 0.00 O ATOM 888 CB LEU A 50 -14.091 4.239 7.791 1.00 0.00 C ATOM 889 CG LEU A 50 -12.691 3.734 7.436 1.00 0.00 C ATOM 890 CD1 LEU A 50 -11.730 4.899 7.264 1.00 0.00 C ATOM 891 CD2 LEU A 50 -12.185 2.776 8.504 1.00 0.00 C ATOM 0 H LEU A 50 -15.101 3.911 5.508 1.00 0.00 H new ATOM 0 HA LEU A 50 -14.963 2.277 7.905 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.279 5.161 7.241 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.113 4.490 8.851 1.00 0.00 H new ATOM 0 HG LEU A 50 -12.748 3.196 6.490 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -10.740 4.520 7.012 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -12.085 5.548 6.463 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -11.676 5.466 8.193 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -11.188 2.426 8.236 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -12.143 3.291 9.464 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -12.861 1.924 8.578 1.00 0.00 H new ATOM 903 N GLY A 51 -17.313 4.485 7.434 1.00 0.00 N ATOM 904 CA GLY A 51 -18.563 4.984 7.974 1.00 0.00 C ATOM 905 C GLY A 51 -19.753 4.161 7.524 1.00 0.00 C ATOM 906 O GLY A 51 -20.865 4.675 7.412 1.00 0.00 O ATOM 0 H GLY A 51 -17.120 4.765 6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -18.513 4.981 9.063 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -18.702 6.020 7.664 1.00 0.00 H new ATOM 910 N SER A 52 -19.515 2.880 7.264 1.00 0.00 N ATOM 911 CA SER A 52 -20.573 1.979 6.822 1.00 0.00 C ATOM 912 C SER A 52 -21.716 1.941 7.833 1.00 0.00 C ATOM 913 O SER A 52 -22.870 1.713 7.472 1.00 0.00 O ATOM 914 CB SER A 52 -20.017 0.570 6.611 1.00 0.00 C ATOM 915 OG SER A 52 -21.044 -0.334 6.237 1.00 0.00 O ATOM 0 H SER A 52 -18.598 2.442 7.352 1.00 0.00 H new ATOM 0 HA SER A 52 -20.962 2.355 5.876 1.00 0.00 H new ATOM 0 HB2 SER A 52 -19.248 0.591 5.839 1.00 0.00 H new ATOM 0 HB3 SER A 52 -19.539 0.223 7.527 1.00 0.00 H new ATOM 0 HG SER A 52 -20.662 -1.227 6.107 1.00 0.00 H new