USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 368 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 CYS SG : rot -160:sc= -4.63! USER MOD Set 1.2: A 31 ASN : amide:sc= 0.779 K(o=-3.9,f=-15!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.031 USER MOD Single : A 27 GLN : amide:sc= -0.296 K(o=-0.3,f=-1.4) USER MOD Single : A 35 ASN : amide:sc= -0.728 K(o=-0.73,f=-0.021) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.0229 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N LEU A 11 -8.696 -1.216 5.856 1.00 0.00 N ATOM 163 CA LEU A 11 -7.788 -1.907 4.952 1.00 0.00 C ATOM 164 C LEU A 11 -7.145 -3.083 5.680 1.00 0.00 C ATOM 165 O LEU A 11 -6.342 -2.890 6.598 1.00 0.00 O ATOM 166 CB LEU A 11 -6.712 -0.950 4.432 1.00 0.00 C ATOM 167 CG LEU A 11 -7.244 0.253 3.644 1.00 0.00 C ATOM 168 CD1 LEU A 11 -6.105 1.183 3.261 1.00 0.00 C ATOM 169 CD2 LEU A 11 -8.001 -0.204 2.401 1.00 0.00 C ATOM 0 HA LEU A 11 -8.353 -2.278 4.096 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.132 -0.583 5.279 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.027 -1.509 3.795 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.938 0.799 4.283 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.500 2.031 2.702 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.609 1.542 4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.387 0.644 2.643 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.369 0.667 1.858 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.333 -0.777 1.758 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.843 -0.829 2.697 1.00 0.00 H new ATOM 181 N ALA A 12 -7.505 -4.295 5.285 1.00 0.00 N ATOM 182 CA ALA A 12 -7.058 -5.485 5.995 1.00 0.00 C ATOM 183 C ALA A 12 -6.682 -6.603 5.028 1.00 0.00 C ATOM 184 O ALA A 12 -6.978 -6.529 3.837 1.00 0.00 O ATOM 185 CB ALA A 12 -8.149 -5.951 6.944 1.00 0.00 C ATOM 0 H ALA A 12 -8.103 -4.481 4.480 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.165 -5.230 6.565 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.813 -6.842 7.475 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.368 -5.161 7.663 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.050 -6.185 6.376 1.00 0.00 H new ATOM 191 N CYS A 13 -6.028 -7.635 5.553 1.00 0.00 N ATOM 192 CA CYS A 13 -5.617 -8.783 4.749 1.00 0.00 C ATOM 193 C CYS A 13 -6.738 -9.818 4.659 1.00 0.00 C ATOM 194 O CYS A 13 -7.617 -9.860 5.512 1.00 0.00 O ATOM 195 CB CYS A 13 -4.369 -9.423 5.357 1.00 0.00 C ATOM 196 SG CYS A 13 -2.959 -8.305 5.485 1.00 0.00 S ATOM 0 H CYS A 13 -5.770 -7.700 6.538 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.392 -8.432 3.742 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.613 -9.798 6.351 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.083 -10.284 4.752 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.865 -8.998 5.601 1.00 0.00 H new ATOM 202 N PRO A 14 -6.715 -10.680 3.629 1.00 0.00 N ATOM 203 CA PRO A 14 -7.723 -11.727 3.453 1.00 0.00 C ATOM 204 C PRO A 14 -7.435 -12.988 4.275 1.00 0.00 C ATOM 205 O PRO A 14 -8.025 -14.040 4.033 1.00 0.00 O ATOM 206 CB PRO A 14 -7.629 -12.032 1.960 1.00 0.00 C ATOM 207 CG PRO A 14 -6.204 -11.772 1.612 1.00 0.00 C ATOM 208 CD PRO A 14 -5.724 -10.684 2.537 1.00 0.00 C ATOM 0 HA PRO A 14 -8.708 -11.404 3.790 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.907 -13.065 1.748 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.300 -11.396 1.383 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.605 -12.675 1.733 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.110 -11.464 0.571 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.721 -10.891 2.909 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.684 -9.719 2.031 1.00 0.00 H new ATOM 216 N LYS A 15 -6.531 -12.882 5.244 1.00 0.00 N ATOM 217 CA LYS A 15 -6.189 -14.023 6.086 1.00 0.00 C ATOM 218 C LYS A 15 -6.468 -13.722 7.559 1.00 0.00 C ATOM 219 O LYS A 15 -7.387 -14.285 8.151 1.00 0.00 O ATOM 220 CB LYS A 15 -4.722 -14.425 5.880 1.00 0.00 C ATOM 221 CG LYS A 15 -4.303 -15.643 6.692 1.00 0.00 C ATOM 222 CD LYS A 15 -2.953 -16.194 6.249 1.00 0.00 C ATOM 223 CE LYS A 15 -3.023 -16.760 4.839 1.00 0.00 C ATOM 224 NZ LYS A 15 -1.761 -17.436 4.443 1.00 0.00 N ATOM 0 H LYS A 15 -6.025 -12.024 5.465 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.819 -14.862 5.791 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.555 -14.629 4.822 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.083 -13.584 6.147 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.255 -15.375 7.747 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.061 -16.421 6.594 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.204 -15.403 6.289 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.631 -16.973 6.940 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.849 -17.469 4.774 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.238 -15.955 4.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.854 -17.806 3.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.976 -16.755 4.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.568 -18.221 5.097 1.00 0.00 H new ATOM 238 N ASP A 16 -5.684 -12.830 8.150 1.00 0.00 N ATOM 239 CA ASP A 16 -5.879 -12.454 9.548 1.00 0.00 C ATOM 240 C ASP A 16 -6.849 -11.284 9.639 1.00 0.00 C ATOM 241 O ASP A 16 -7.481 -11.058 10.672 1.00 0.00 O ATOM 242 CB ASP A 16 -4.545 -12.070 10.196 1.00 0.00 C ATOM 243 CG ASP A 16 -4.011 -10.755 9.665 1.00 0.00 C ATOM 244 OD1 ASP A 16 -3.934 -10.605 8.426 1.00 0.00 O ATOM 245 OD2 ASP A 16 -3.690 -9.862 10.479 1.00 0.00 O ATOM 0 H ASP A 16 -4.910 -12.354 7.687 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.292 -13.310 10.081 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.674 -11.999 11.276 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.814 -12.858 10.014 1.00 0.00 H new ATOM 250 N LYS A 17 -6.940 -10.541 8.537 1.00 0.00 N ATOM 251 CA LYS A 17 -7.840 -9.399 8.413 1.00 0.00 C ATOM 252 C LYS A 17 -7.487 -8.320 9.436 1.00 0.00 C ATOM 253 O LYS A 17 -8.359 -7.621 9.956 1.00 0.00 O ATOM 254 CB LYS A 17 -9.304 -9.847 8.550 1.00 0.00 C ATOM 255 CG LYS A 17 -10.291 -8.901 7.883 1.00 0.00 C ATOM 256 CD LYS A 17 -11.683 -9.500 7.805 1.00 0.00 C ATOM 257 CE LYS A 17 -12.608 -8.627 6.973 1.00 0.00 C ATOM 258 NZ LYS A 17 -13.946 -9.246 6.792 1.00 0.00 N ATOM 0 H LYS A 17 -6.386 -10.717 7.699 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.717 -8.966 7.420 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.414 -10.841 8.115 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.552 -9.932 9.608 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.329 -7.965 8.439 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.942 -8.661 6.879 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.629 -10.497 7.369 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -12.091 -9.613 8.810 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.720 -7.656 7.455 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.157 -8.448 5.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.545 -8.618 6.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.843 -10.161 6.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.389 -9.393 7.721 1.00 0.00 H new ATOM 272 N GLY A 18 -6.193 -8.176 9.699 1.00 0.00 N ATOM 273 CA GLY A 18 -5.729 -7.141 10.597 1.00 0.00 C ATOM 274 C GLY A 18 -5.435 -5.844 9.874 1.00 0.00 C ATOM 275 O GLY A 18 -5.316 -5.833 8.645 1.00 0.00 O ATOM 0 H GLY A 18 -5.457 -8.761 9.304 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.483 -6.964 11.364 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.828 -7.482 11.107 1.00 0.00 H new ATOM 279 N PRO A 19 -5.318 -4.732 10.615 1.00 0.00 N ATOM 280 CA PRO A 19 -5.061 -3.410 10.039 1.00 0.00 C ATOM 281 C PRO A 19 -3.703 -3.325 9.351 1.00 0.00 C ATOM 282 O PRO A 19 -2.660 -3.538 9.974 1.00 0.00 O ATOM 283 CB PRO A 19 -5.106 -2.462 11.247 1.00 0.00 C ATOM 284 CG PRO A 19 -5.783 -3.236 12.325 1.00 0.00 C ATOM 285 CD PRO A 19 -5.427 -4.671 12.080 1.00 0.00 C ATOM 0 HA PRO A 19 -5.789 -3.166 9.266 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.103 -2.161 11.549 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.655 -1.550 11.012 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.447 -2.912 13.310 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -6.863 -3.090 12.293 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.491 -4.945 12.567 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.193 -5.348 12.458 1.00 0.00 H new ATOM 293 N LEU A 20 -3.733 -3.024 8.062 1.00 0.00 N ATOM 294 CA LEU A 20 -2.521 -2.877 7.275 1.00 0.00 C ATOM 295 C LEU A 20 -1.822 -1.557 7.578 1.00 0.00 C ATOM 296 O LEU A 20 -2.468 -0.534 7.811 1.00 0.00 O ATOM 297 CB LEU A 20 -2.857 -2.966 5.787 1.00 0.00 C ATOM 298 CG LEU A 20 -3.190 -4.371 5.286 1.00 0.00 C ATOM 299 CD1 LEU A 20 -3.871 -4.313 3.928 1.00 0.00 C ATOM 300 CD2 LEU A 20 -1.921 -5.199 5.195 1.00 0.00 C ATOM 0 H LEU A 20 -4.594 -2.876 7.535 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.840 -3.685 7.542 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.704 -2.312 5.581 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.012 -2.583 5.215 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.876 -4.837 5.994 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.098 -5.325 3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.795 -3.741 4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.208 -3.832 3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.164 -6.200 4.837 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.226 -4.725 4.502 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.460 -5.268 6.180 1.00 0.00 H new ATOM 312 N ARG A 21 -0.500 -1.587 7.580 1.00 0.00 N ATOM 313 CA ARG A 21 0.289 -0.390 7.808 1.00 0.00 C ATOM 314 C ARG A 21 0.458 0.361 6.491 1.00 0.00 C ATOM 315 O ARG A 21 0.933 -0.205 5.506 1.00 0.00 O ATOM 316 CB ARG A 21 1.647 -0.770 8.407 1.00 0.00 C ATOM 317 CG ARG A 21 2.506 0.420 8.787 1.00 0.00 C ATOM 318 CD ARG A 21 3.787 -0.019 9.477 1.00 0.00 C ATOM 319 NE ARG A 21 4.628 1.118 9.834 1.00 0.00 N ATOM 320 CZ ARG A 21 5.695 1.044 10.630 1.00 0.00 C ATOM 321 NH1 ARG A 21 6.026 -0.110 11.203 1.00 0.00 N ATOM 322 NH2 ARG A 21 6.411 2.136 10.868 1.00 0.00 N ATOM 0 H ARG A 21 0.051 -2.432 7.425 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.221 0.263 8.516 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.483 -1.385 9.292 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.191 -1.384 7.689 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.751 0.994 7.893 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.944 1.081 9.447 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.540 -0.585 10.375 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.342 -0.689 8.821 1.00 0.00 H new ATOM 0 HE ARG A 21 4.384 2.030 9.449 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.463 -0.943 11.034 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.843 -0.162 11.811 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.144 3.024 10.443 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.229 2.087 11.476 1.00 0.00 H new ATOM 336 N TYR A 22 0.063 1.627 6.478 1.00 0.00 N ATOM 337 CA TYR A 22 0.001 2.400 5.245 1.00 0.00 C ATOM 338 C TYR A 22 1.307 3.151 5.003 1.00 0.00 C ATOM 339 O TYR A 22 1.753 3.937 5.841 1.00 0.00 O ATOM 340 CB TYR A 22 -1.168 3.389 5.322 1.00 0.00 C ATOM 341 CG TYR A 22 -1.660 3.899 3.984 1.00 0.00 C ATOM 342 CD1 TYR A 22 -0.928 4.819 3.239 1.00 0.00 C ATOM 343 CD2 TYR A 22 -2.879 3.472 3.477 1.00 0.00 C ATOM 344 CE1 TYR A 22 -1.398 5.290 2.026 1.00 0.00 C ATOM 345 CE2 TYR A 22 -3.353 3.935 2.265 1.00 0.00 C ATOM 346 CZ TYR A 22 -2.611 4.845 1.544 1.00 0.00 C ATOM 347 OH TYR A 22 -3.089 5.314 0.339 1.00 0.00 O ATOM 0 H TYR A 22 -0.220 2.142 7.311 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.153 1.715 4.411 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.998 2.908 5.839 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.865 4.241 5.930 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.022 5.171 3.614 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.468 2.764 4.041 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.818 6.003 1.459 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.301 3.585 1.884 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.955 4.898 0.147 1.00 0.00 H new ATOM 357 N LEU A 23 1.925 2.886 3.864 1.00 0.00 N ATOM 358 CA LEU A 23 3.103 3.627 3.441 1.00 0.00 C ATOM 359 C LEU A 23 2.692 4.746 2.496 1.00 0.00 C ATOM 360 O LEU A 23 2.285 4.490 1.363 1.00 0.00 O ATOM 361 CB LEU A 23 4.124 2.710 2.750 1.00 0.00 C ATOM 362 CG LEU A 23 4.918 1.765 3.666 1.00 0.00 C ATOM 363 CD1 LEU A 23 5.605 2.544 4.776 1.00 0.00 C ATOM 364 CD2 LEU A 23 4.022 0.678 4.244 1.00 0.00 C ATOM 0 H LEU A 23 1.629 2.159 3.212 1.00 0.00 H new ATOM 0 HA LEU A 23 3.576 4.049 4.328 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.597 2.107 2.010 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.832 3.335 2.206 1.00 0.00 H new ATOM 0 HG LEU A 23 5.685 1.280 3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.161 1.856 5.413 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.291 3.270 4.340 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.856 3.065 5.372 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.611 0.025 4.888 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.223 1.137 4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.589 0.093 3.432 1.00 0.00 H new ATOM 376 N GLU A 24 2.793 5.981 2.980 1.00 0.00 N ATOM 377 CA GLU A 24 2.368 7.156 2.222 1.00 0.00 C ATOM 378 C GLU A 24 3.192 7.304 0.943 1.00 0.00 C ATOM 379 O GLU A 24 2.700 7.806 -0.068 1.00 0.00 O ATOM 380 CB GLU A 24 2.530 8.427 3.068 1.00 0.00 C ATOM 381 CG GLU A 24 2.065 8.293 4.514 1.00 0.00 C ATOM 382 CD GLU A 24 0.603 7.915 4.645 1.00 0.00 C ATOM 383 OE1 GLU A 24 -0.239 8.527 3.962 1.00 0.00 O ATOM 384 OE2 GLU A 24 0.293 7.016 5.459 1.00 0.00 O ATOM 0 H GLU A 24 3.169 6.196 3.903 1.00 0.00 H new ATOM 0 HA GLU A 24 1.318 7.021 1.961 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.580 8.719 3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.973 9.236 2.595 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.673 7.540 5.015 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.236 9.237 5.032 1.00 0.00 H new ATOM 391 N SER A 25 4.439 6.852 1.005 1.00 0.00 N ATOM 392 CA SER A 25 5.396 7.001 -0.088 1.00 0.00 C ATOM 393 C SER A 25 4.848 6.508 -1.433 1.00 0.00 C ATOM 394 O SER A 25 4.693 7.292 -2.377 1.00 0.00 O ATOM 395 CB SER A 25 6.674 6.245 0.276 1.00 0.00 C ATOM 396 OG SER A 25 6.359 5.023 0.929 1.00 0.00 O ATOM 0 H SER A 25 4.818 6.369 1.819 1.00 0.00 H new ATOM 0 HA SER A 25 5.601 8.064 -0.215 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.254 6.044 -0.625 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.296 6.861 0.925 1.00 0.00 H new ATOM 0 HG SER A 25 7.187 4.550 1.154 1.00 0.00 H new ATOM 402 N GLU A 26 4.560 5.218 -1.523 1.00 0.00 N ATOM 403 CA GLU A 26 4.103 4.626 -2.779 1.00 0.00 C ATOM 404 C GLU A 26 2.771 3.915 -2.610 1.00 0.00 C ATOM 405 O GLU A 26 2.409 3.067 -3.425 1.00 0.00 O ATOM 406 CB GLU A 26 5.142 3.645 -3.320 1.00 0.00 C ATOM 407 CG GLU A 26 6.455 4.299 -3.706 1.00 0.00 C ATOM 408 CD GLU A 26 7.366 3.347 -4.443 1.00 0.00 C ATOM 409 OE1 GLU A 26 7.026 2.957 -5.575 1.00 0.00 O ATOM 410 OE2 GLU A 26 8.419 2.972 -3.891 1.00 0.00 O ATOM 0 H GLU A 26 4.633 4.560 -0.747 1.00 0.00 H new ATOM 0 HA GLU A 26 3.969 5.440 -3.491 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.334 2.881 -2.567 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.730 3.136 -4.191 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.256 5.169 -4.332 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.958 4.660 -2.809 1.00 0.00 H new ATOM 417 N GLN A 27 2.040 4.295 -1.568 1.00 0.00 N ATOM 418 CA GLN A 27 0.764 3.668 -1.237 1.00 0.00 C ATOM 419 C GLN A 27 0.923 2.155 -1.119 1.00 0.00 C ATOM 420 O GLN A 27 0.509 1.394 -1.996 1.00 0.00 O ATOM 421 CB GLN A 27 -0.332 4.028 -2.258 1.00 0.00 C ATOM 422 CG GLN A 27 -0.804 5.474 -2.177 1.00 0.00 C ATOM 423 CD GLN A 27 0.196 6.466 -2.744 1.00 0.00 C ATOM 424 OE1 GLN A 27 0.921 6.166 -3.692 1.00 0.00 O ATOM 425 NE2 GLN A 27 0.246 7.654 -2.163 1.00 0.00 N ATOM 0 H GLN A 27 2.313 5.043 -0.931 1.00 0.00 H new ATOM 0 HA GLN A 27 0.446 4.059 -0.270 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.044 3.835 -3.263 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.187 3.369 -2.106 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.747 5.572 -2.715 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.004 5.726 -1.135 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.372 7.865 -1.379 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.902 8.359 -2.499 1.00 0.00 H new ATOM 434 N LEU A 28 1.562 1.730 -0.043 1.00 0.00 N ATOM 435 CA LEU A 28 1.787 0.318 0.204 1.00 0.00 C ATOM 436 C LEU A 28 1.135 -0.083 1.516 1.00 0.00 C ATOM 437 O LEU A 28 1.028 0.730 2.434 1.00 0.00 O ATOM 438 CB LEU A 28 3.288 0.013 0.245 1.00 0.00 C ATOM 439 CG LEU A 28 4.053 0.318 -1.046 1.00 0.00 C ATOM 440 CD1 LEU A 28 5.538 0.077 -0.851 1.00 0.00 C ATOM 441 CD2 LEU A 28 3.524 -0.531 -2.193 1.00 0.00 C ATOM 0 H LEU A 28 1.936 2.348 0.677 1.00 0.00 H new ATOM 0 HA LEU A 28 1.341 -0.257 -0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.736 0.585 1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.421 -1.042 0.486 1.00 0.00 H new ATOM 0 HG LEU A 28 3.902 1.368 -1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.067 0.298 -1.778 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.910 0.724 -0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.705 -0.965 -0.578 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.079 -0.301 -3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.646 -1.587 -1.951 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.467 -0.314 -2.349 1.00 0.00 H new ATOM 453 N LEU A 29 0.690 -1.324 1.598 1.00 0.00 N ATOM 454 CA LEU A 29 0.046 -1.822 2.799 1.00 0.00 C ATOM 455 C LEU A 29 0.789 -3.040 3.330 1.00 0.00 C ATOM 456 O LEU A 29 0.754 -4.107 2.726 1.00 0.00 O ATOM 457 CB LEU A 29 -1.410 -2.179 2.502 1.00 0.00 C ATOM 458 CG LEU A 29 -2.293 -0.998 2.096 1.00 0.00 C ATOM 459 CD1 LEU A 29 -3.668 -1.482 1.664 1.00 0.00 C ATOM 460 CD2 LEU A 29 -2.415 -0.006 3.244 1.00 0.00 C ATOM 0 H LEU A 29 0.763 -2.007 0.844 1.00 0.00 H new ATOM 0 HA LEU A 29 0.069 -1.042 3.560 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.431 -2.921 1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.841 -2.649 3.386 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.825 -0.494 1.251 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.282 -0.627 1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.566 -2.155 0.813 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.144 -2.011 2.490 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.047 0.828 2.938 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.860 -0.501 4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.426 0.366 3.510 1.00 0.00 H new ATOM 472 N VAL A 30 1.460 -2.879 4.459 1.00 0.00 N ATOM 473 CA VAL A 30 2.241 -3.963 5.037 1.00 0.00 C ATOM 474 C VAL A 30 1.601 -4.454 6.330 1.00 0.00 C ATOM 475 O VAL A 30 1.285 -3.663 7.217 1.00 0.00 O ATOM 476 CB VAL A 30 3.696 -3.524 5.323 1.00 0.00 C ATOM 477 CG1 VAL A 30 4.524 -4.690 5.852 1.00 0.00 C ATOM 478 CG2 VAL A 30 4.341 -2.938 4.074 1.00 0.00 C ATOM 0 H VAL A 30 1.480 -2.010 4.993 1.00 0.00 H new ATOM 0 HA VAL A 30 2.259 -4.773 4.308 1.00 0.00 H new ATOM 0 HB VAL A 30 3.666 -2.750 6.090 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.543 -4.355 6.045 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.082 -5.060 6.777 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.540 -5.490 5.112 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.364 -2.636 4.300 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.350 -3.688 3.283 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.771 -2.069 3.744 1.00 0.00 H new ATOM 488 N ASN A 31 1.397 -5.756 6.424 1.00 0.00 N ATOM 489 CA ASN A 31 0.877 -6.361 7.641 1.00 0.00 C ATOM 490 C ASN A 31 2.047 -6.796 8.514 1.00 0.00 C ATOM 491 O ASN A 31 2.826 -7.667 8.130 1.00 0.00 O ATOM 492 CB ASN A 31 -0.023 -7.561 7.312 1.00 0.00 C ATOM 493 CG ASN A 31 -0.738 -8.122 8.533 1.00 0.00 C ATOM 494 OD1 ASN A 31 -0.242 -8.045 9.653 1.00 0.00 O ATOM 495 ND2 ASN A 31 -1.910 -8.694 8.322 1.00 0.00 N ATOM 0 H ASN A 31 1.584 -6.418 5.671 1.00 0.00 H new ATOM 0 HA ASN A 31 0.272 -5.630 8.177 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.763 -7.260 6.571 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.581 -8.347 6.859 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -2.433 -9.089 9.104 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.292 -8.740 7.377 1.00 0.00 H new ATOM 502 N GLU A 32 2.158 -6.197 9.691 1.00 0.00 N ATOM 503 CA GLU A 32 3.303 -6.431 10.559 1.00 0.00 C ATOM 504 C GLU A 32 3.131 -7.729 11.358 1.00 0.00 C ATOM 505 O GLU A 32 3.980 -8.091 12.173 1.00 0.00 O ATOM 506 CB GLU A 32 3.503 -5.229 11.486 1.00 0.00 C ATOM 507 CG GLU A 32 4.931 -5.082 11.994 1.00 0.00 C ATOM 508 CD GLU A 32 5.158 -3.782 12.741 1.00 0.00 C ATOM 509 OE1 GLU A 32 5.367 -2.740 12.080 1.00 0.00 O ATOM 510 OE2 GLU A 32 5.148 -3.799 13.990 1.00 0.00 O ATOM 0 H GLU A 32 1.469 -5.545 10.067 1.00 0.00 H new ATOM 0 HA GLU A 32 4.195 -6.547 9.943 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.220 -4.320 10.955 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.831 -5.323 12.339 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.166 -5.919 12.651 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.619 -5.136 11.150 1.00 0.00 H new ATOM 517 N ARG A 33 2.026 -8.428 11.118 1.00 0.00 N ATOM 518 CA ARG A 33 1.821 -9.757 11.685 1.00 0.00 C ATOM 519 C ARG A 33 2.368 -10.817 10.743 1.00 0.00 C ATOM 520 O ARG A 33 3.307 -11.538 11.073 1.00 0.00 O ATOM 521 CB ARG A 33 0.338 -10.042 11.914 1.00 0.00 C ATOM 522 CG ARG A 33 -0.334 -9.140 12.929 1.00 0.00 C ATOM 523 CD ARG A 33 -1.808 -9.475 13.024 1.00 0.00 C ATOM 524 NE ARG A 33 -2.503 -8.663 14.016 1.00 0.00 N ATOM 525 CZ ARG A 33 -3.793 -8.350 13.939 1.00 0.00 C ATOM 526 NH1 ARG A 33 -4.524 -8.778 12.915 1.00 0.00 N ATOM 527 NH2 ARG A 33 -4.351 -7.602 14.878 1.00 0.00 N ATOM 0 H ARG A 33 1.258 -8.096 10.534 1.00 0.00 H new ATOM 0 HA ARG A 33 2.345 -9.787 12.640 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.186 -9.949 10.963 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.227 -11.077 12.239 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.138 -9.261 13.904 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.208 -8.097 12.640 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.274 -9.329 12.049 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.922 -10.529 13.278 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.970 -8.316 14.813 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.096 -9.348 12.186 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.513 -8.536 12.858 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.791 -7.265 15.661 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.341 -7.362 14.818 1.00 0.00 H new ATOM 541 N LEU A 34 1.775 -10.886 9.556 1.00 0.00 N ATOM 542 CA LEU A 34 2.125 -11.904 8.572 1.00 0.00 C ATOM 543 C LEU A 34 3.425 -11.554 7.857 1.00 0.00 C ATOM 544 O LEU A 34 3.957 -12.366 7.099 1.00 0.00 O ATOM 545 CB LEU A 34 0.995 -12.061 7.551 1.00 0.00 C ATOM 546 CG LEU A 34 -0.360 -12.471 8.133 1.00 0.00 C ATOM 547 CD1 LEU A 34 -1.408 -12.555 7.034 1.00 0.00 C ATOM 548 CD2 LEU A 34 -0.250 -13.800 8.865 1.00 0.00 C ATOM 0 H LEU A 34 1.044 -10.244 9.250 1.00 0.00 H new ATOM 0 HA LEU A 34 2.268 -12.847 9.099 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.873 -11.117 7.020 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.295 -12.805 6.813 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.669 -11.710 8.849 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.365 -12.848 7.466 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.509 -11.582 6.553 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.102 -13.295 6.295 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.224 -14.073 9.271 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.083 -14.571 8.171 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.470 -13.709 9.678 1.00 0.00 H new ATOM 560 N ASN A 35 3.913 -10.336 8.097 1.00 0.00 N ATOM 561 CA ASN A 35 5.173 -9.857 7.521 1.00 0.00 C ATOM 562 C ASN A 35 5.059 -9.792 5.995 1.00 0.00 C ATOM 563 O ASN A 35 6.044 -9.933 5.271 1.00 0.00 O ATOM 564 CB ASN A 35 6.336 -10.768 7.953 1.00 0.00 C ATOM 565 CG ASN A 35 7.666 -10.035 8.082 1.00 0.00 C ATOM 566 OD1 ASN A 35 8.486 -10.362 8.945 1.00 0.00 O ATOM 567 ND2 ASN A 35 7.900 -9.056 7.226 1.00 0.00 N ATOM 0 H ASN A 35 3.447 -9.654 8.695 1.00 0.00 H new ATOM 0 HA ASN A 35 5.378 -8.852 7.891 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.090 -11.229 8.909 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.444 -11.575 7.228 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.781 -8.544 7.266 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.200 -8.813 6.526 1.00 0.00 H new ATOM 574 N LEU A 36 3.843 -9.537 5.520 1.00 0.00 N ATOM 575 CA LEU A 36 3.560 -9.498 4.091 1.00 0.00 C ATOM 576 C LEU A 36 3.080 -8.112 3.685 1.00 0.00 C ATOM 577 O LEU A 36 2.466 -7.401 4.482 1.00 0.00 O ATOM 578 CB LEU A 36 2.492 -10.535 3.727 1.00 0.00 C ATOM 579 CG LEU A 36 2.873 -11.992 3.988 1.00 0.00 C ATOM 580 CD1 LEU A 36 1.706 -12.909 3.664 1.00 0.00 C ATOM 581 CD2 LEU A 36 4.096 -12.382 3.174 1.00 0.00 C ATOM 0 H LEU A 36 3.032 -9.353 6.111 1.00 0.00 H new ATOM 0 HA LEU A 36 4.480 -9.731 3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.585 -10.309 4.288 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.249 -10.425 2.670 1.00 0.00 H new ATOM 0 HG LEU A 36 3.118 -12.099 5.045 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.992 -13.943 3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.853 -12.647 4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.434 -12.795 2.615 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.350 -13.423 3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.881 -12.259 2.113 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.935 -11.744 3.450 1.00 0.00 H new ATOM 593 N ALA A 37 3.363 -7.735 2.449 1.00 0.00 N ATOM 594 CA ALA A 37 2.983 -6.431 1.941 1.00 0.00 C ATOM 595 C ALA A 37 2.118 -6.550 0.693 1.00 0.00 C ATOM 596 O ALA A 37 2.340 -7.419 -0.153 1.00 0.00 O ATOM 597 CB ALA A 37 4.221 -5.606 1.639 1.00 0.00 C ATOM 0 H ALA A 37 3.858 -8.320 1.776 1.00 0.00 H new ATOM 0 HA ALA A 37 2.396 -5.931 2.711 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.923 -4.629 1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.804 -5.478 2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.826 -6.118 0.891 1.00 0.00 H new ATOM 603 N TYR A 38 1.126 -5.677 0.605 1.00 0.00 N ATOM 604 CA TYR A 38 0.277 -5.571 -0.569 1.00 0.00 C ATOM 605 C TYR A 38 0.458 -4.194 -1.194 1.00 0.00 C ATOM 606 O TYR A 38 0.706 -3.213 -0.489 1.00 0.00 O ATOM 607 CB TYR A 38 -1.194 -5.782 -0.199 1.00 0.00 C ATOM 608 CG TYR A 38 -1.494 -7.137 0.405 1.00 0.00 C ATOM 609 CD1 TYR A 38 -1.755 -8.237 -0.403 1.00 0.00 C ATOM 610 CD2 TYR A 38 -1.518 -7.315 1.782 1.00 0.00 C ATOM 611 CE1 TYR A 38 -2.040 -9.472 0.145 1.00 0.00 C ATOM 612 CE2 TYR A 38 -1.799 -8.548 2.335 1.00 0.00 C ATOM 613 CZ TYR A 38 -2.057 -9.622 1.514 1.00 0.00 C ATOM 614 OH TYR A 38 -2.343 -10.851 2.063 1.00 0.00 O ATOM 0 H TYR A 38 0.887 -5.021 1.349 1.00 0.00 H new ATOM 0 HA TYR A 38 0.564 -6.344 -1.282 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.494 -5.008 0.507 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.804 -5.652 -1.093 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.735 -8.124 -1.477 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.314 -6.476 2.430 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.248 -10.316 -0.496 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.816 -8.670 3.408 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.313 -10.788 3.040 1.00 0.00 H new ATOM 624 N ARG A 39 0.348 -4.120 -2.506 1.00 0.00 N ATOM 625 CA ARG A 39 0.549 -2.865 -3.211 1.00 0.00 C ATOM 626 C ARG A 39 -0.781 -2.228 -3.593 1.00 0.00 C ATOM 627 O ARG A 39 -1.725 -2.921 -3.968 1.00 0.00 O ATOM 628 CB ARG A 39 1.395 -3.091 -4.465 1.00 0.00 C ATOM 629 CG ARG A 39 0.817 -4.128 -5.419 1.00 0.00 C ATOM 630 CD ARG A 39 1.630 -4.227 -6.697 1.00 0.00 C ATOM 631 NE ARG A 39 1.126 -5.271 -7.587 1.00 0.00 N ATOM 632 CZ ARG A 39 0.897 -5.102 -8.887 1.00 0.00 C ATOM 633 NH1 ARG A 39 1.103 -3.921 -9.460 1.00 0.00 N ATOM 634 NH2 ARG A 39 0.462 -6.124 -9.610 1.00 0.00 N ATOM 0 H ARG A 39 0.121 -4.912 -3.107 1.00 0.00 H new ATOM 0 HA ARG A 39 1.074 -2.185 -2.540 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.503 -2.144 -4.994 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.395 -3.404 -4.165 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.791 -5.101 -4.928 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.213 -3.866 -5.662 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.610 -3.268 -7.215 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.671 -4.433 -6.449 1.00 0.00 H new ATOM 0 HE ARG A 39 0.937 -6.189 -7.185 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.439 -3.136 -8.903 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.925 -3.800 -10.457 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.306 -7.030 -9.169 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.284 -6.004 -10.607 1.00 0.00 H new ATOM 648 N ILE A 40 -0.862 -0.913 -3.481 1.00 0.00 N ATOM 649 CA ILE A 40 -2.019 -0.189 -3.970 1.00 0.00 C ATOM 650 C ILE A 40 -1.728 0.302 -5.379 1.00 0.00 C ATOM 651 O ILE A 40 -0.846 1.139 -5.588 1.00 0.00 O ATOM 652 CB ILE A 40 -2.389 1.002 -3.059 1.00 0.00 C ATOM 653 CG1 ILE A 40 -2.671 0.515 -1.633 1.00 0.00 C ATOM 654 CG2 ILE A 40 -3.592 1.753 -3.615 1.00 0.00 C ATOM 655 CD1 ILE A 40 -2.988 1.630 -0.659 1.00 0.00 C ATOM 0 H ILE A 40 -0.142 -0.328 -3.057 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.873 -0.866 -3.970 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.543 1.689 -3.031 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.507 -0.184 -1.656 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.804 -0.037 -1.269 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.835 2.588 -2.958 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -3.357 2.131 -4.610 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.446 1.078 -3.676 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.176 1.208 0.328 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.144 2.317 -0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.873 2.169 -0.998 1.00 0.00 H new ATOM 667 N ASP A 41 -2.448 -0.242 -6.344 1.00 0.00 N ATOM 668 CA ASP A 41 -2.201 0.061 -7.742 1.00 0.00 C ATOM 669 C ASP A 41 -3.192 1.095 -8.243 1.00 0.00 C ATOM 670 O ASP A 41 -4.348 0.774 -8.531 1.00 0.00 O ATOM 671 CB ASP A 41 -2.281 -1.208 -8.594 1.00 0.00 C ATOM 672 CG ASP A 41 -1.903 -0.957 -10.041 1.00 0.00 C ATOM 673 OD1 ASP A 41 -0.692 -0.905 -10.342 1.00 0.00 O ATOM 674 OD2 ASP A 41 -2.812 -0.825 -10.888 1.00 0.00 O ATOM 0 H ASP A 41 -3.212 -0.899 -6.184 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.195 0.471 -7.830 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.620 -1.966 -8.175 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.294 -1.609 -8.550 1.00 0.00 H new ATOM 679 N ASP A 42 -2.728 2.338 -8.302 1.00 0.00 N ATOM 680 CA ASP A 42 -3.516 3.471 -8.783 1.00 0.00 C ATOM 681 C ASP A 42 -4.913 3.489 -8.160 1.00 0.00 C ATOM 682 O ASP A 42 -5.920 3.293 -8.839 1.00 0.00 O ATOM 683 CB ASP A 42 -3.602 3.457 -10.314 1.00 0.00 C ATOM 684 CG ASP A 42 -4.192 4.736 -10.872 1.00 0.00 C ATOM 685 OD1 ASP A 42 -3.543 5.796 -10.750 1.00 0.00 O ATOM 686 OD2 ASP A 42 -5.312 4.695 -11.419 1.00 0.00 O ATOM 0 H ASP A 42 -1.783 2.592 -8.014 1.00 0.00 H new ATOM 0 HA ASP A 42 -3.008 4.384 -8.473 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.605 3.308 -10.730 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.210 2.610 -10.633 1.00 0.00 H new ATOM 691 N GLY A 43 -4.959 3.681 -6.846 1.00 0.00 N ATOM 692 CA GLY A 43 -6.229 3.791 -6.153 1.00 0.00 C ATOM 693 C GLY A 43 -6.800 2.455 -5.711 1.00 0.00 C ATOM 694 O GLY A 43 -7.672 2.410 -4.844 1.00 0.00 O ATOM 0 H GLY A 43 -4.137 3.763 -6.247 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -6.102 4.429 -5.279 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.948 4.285 -6.806 1.00 0.00 H new ATOM 698 N ILE A 44 -6.317 1.364 -6.294 1.00 0.00 N ATOM 699 CA ILE A 44 -6.862 0.046 -5.992 1.00 0.00 C ATOM 700 C ILE A 44 -5.872 -0.794 -5.190 1.00 0.00 C ATOM 701 O ILE A 44 -4.839 -1.210 -5.710 1.00 0.00 O ATOM 702 CB ILE A 44 -7.244 -0.717 -7.282 1.00 0.00 C ATOM 703 CG1 ILE A 44 -8.255 0.093 -8.095 1.00 0.00 C ATOM 704 CG2 ILE A 44 -7.817 -2.088 -6.941 1.00 0.00 C ATOM 705 CD1 ILE A 44 -8.679 -0.577 -9.388 1.00 0.00 C ATOM 0 H ILE A 44 -5.556 1.365 -6.973 1.00 0.00 H new ATOM 0 HA ILE A 44 -7.760 0.208 -5.395 1.00 0.00 H new ATOM 0 HB ILE A 44 -6.344 -0.858 -7.881 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -9.139 0.272 -7.483 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -7.824 1.067 -8.326 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.080 -2.611 -7.860 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -7.073 -2.667 -6.394 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -8.708 -1.967 -6.324 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -9.396 0.058 -9.908 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -7.805 -0.732 -10.021 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -9.140 -1.539 -9.165 1.00 0.00 H new ATOM 717 N PRO A 45 -6.170 -1.042 -3.906 1.00 0.00 N ATOM 718 CA PRO A 45 -5.347 -1.907 -3.064 1.00 0.00 C ATOM 719 C PRO A 45 -5.468 -3.369 -3.479 1.00 0.00 C ATOM 720 O PRO A 45 -6.514 -3.997 -3.297 1.00 0.00 O ATOM 721 CB PRO A 45 -5.912 -1.692 -1.661 1.00 0.00 C ATOM 722 CG PRO A 45 -7.317 -1.245 -1.875 1.00 0.00 C ATOM 723 CD PRO A 45 -7.333 -0.503 -3.181 1.00 0.00 C ATOM 0 HA PRO A 45 -4.286 -1.670 -3.137 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -5.875 -2.611 -1.076 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.338 -0.943 -1.115 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.995 -2.098 -1.905 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -7.648 -0.602 -1.059 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.260 -0.675 -3.728 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.247 0.573 -3.031 1.00 0.00 H new ATOM 731 N VAL A 46 -4.398 -3.902 -4.055 1.00 0.00 N ATOM 732 CA VAL A 46 -4.399 -5.269 -4.561 1.00 0.00 C ATOM 733 C VAL A 46 -4.240 -6.265 -3.419 1.00 0.00 C ATOM 734 O VAL A 46 -3.131 -6.504 -2.932 1.00 0.00 O ATOM 735 CB VAL A 46 -3.278 -5.489 -5.602 1.00 0.00 C ATOM 736 CG1 VAL A 46 -3.325 -6.904 -6.159 1.00 0.00 C ATOM 737 CG2 VAL A 46 -3.383 -4.463 -6.724 1.00 0.00 C ATOM 0 H VAL A 46 -3.516 -3.407 -4.184 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.359 -5.433 -5.050 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.318 -5.356 -5.103 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.526 -7.034 -6.889 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.194 -7.619 -5.347 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.288 -7.074 -6.640 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.586 -4.633 -7.448 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.349 -4.562 -7.218 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.289 -3.459 -6.309 1.00 0.00 H new ATOM 747 N LEU A 47 -5.351 -6.835 -2.986 1.00 0.00 N ATOM 748 CA LEU A 47 -5.335 -7.780 -1.882 1.00 0.00 C ATOM 749 C LEU A 47 -5.414 -9.213 -2.396 1.00 0.00 C ATOM 750 O LEU A 47 -6.462 -9.855 -2.336 1.00 0.00 O ATOM 751 CB LEU A 47 -6.488 -7.497 -0.914 1.00 0.00 C ATOM 752 CG LEU A 47 -6.495 -6.096 -0.302 1.00 0.00 C ATOM 753 CD1 LEU A 47 -7.740 -5.895 0.547 1.00 0.00 C ATOM 754 CD2 LEU A 47 -5.240 -5.866 0.528 1.00 0.00 C ATOM 0 H LEU A 47 -6.275 -6.661 -3.381 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.394 -7.659 -1.346 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.430 -7.651 -1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.451 -8.229 -0.107 1.00 0.00 H new ATOM 0 HG LEU A 47 -6.507 -5.367 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.730 -4.893 0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -8.627 -6.015 -0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.756 -6.633 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -5.265 -4.863 0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -5.195 -6.601 1.331 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.360 -5.969 -0.107 1.00 0.00 H new ATOM 766 N LEU A 48 -4.303 -9.700 -2.922 1.00 0.00 N ATOM 767 CA LEU A 48 -4.227 -11.063 -3.426 1.00 0.00 C ATOM 768 C LEU A 48 -3.108 -11.815 -2.723 1.00 0.00 C ATOM 769 O LEU A 48 -2.028 -11.269 -2.511 1.00 0.00 O ATOM 770 CB LEU A 48 -3.985 -11.068 -4.940 1.00 0.00 C ATOM 771 CG LEU A 48 -5.101 -10.454 -5.789 1.00 0.00 C ATOM 772 CD1 LEU A 48 -4.709 -10.457 -7.260 1.00 0.00 C ATOM 773 CD2 LEU A 48 -6.407 -11.209 -5.588 1.00 0.00 C ATOM 0 H LEU A 48 -3.436 -9.170 -3.012 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.177 -11.558 -3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.059 -10.530 -5.144 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.832 -12.098 -5.262 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.248 -9.423 -5.468 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.512 -10.017 -7.851 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.798 -9.874 -7.395 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.536 -11.482 -7.588 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.187 -10.756 -6.200 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.274 -12.250 -5.881 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.697 -11.162 -4.538 1.00 0.00 H new ATOM 785 N ILE A 49 -3.370 -13.068 -2.367 1.00 0.00 N ATOM 786 CA ILE A 49 -2.375 -13.900 -1.694 1.00 0.00 C ATOM 787 C ILE A 49 -1.131 -14.062 -2.568 1.00 0.00 C ATOM 788 O ILE A 49 -0.006 -14.096 -2.072 1.00 0.00 O ATOM 789 CB ILE A 49 -2.952 -15.292 -1.339 1.00 0.00 C ATOM 790 CG1 ILE A 49 -4.139 -15.150 -0.374 1.00 0.00 C ATOM 791 CG2 ILE A 49 -1.877 -16.187 -0.737 1.00 0.00 C ATOM 792 CD1 ILE A 49 -3.775 -14.525 0.958 1.00 0.00 C ATOM 0 H ILE A 49 -4.263 -13.532 -2.533 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.098 -13.397 -0.767 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.306 -15.759 -2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.911 -14.545 -0.849 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.570 -16.135 -0.196 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.306 -17.159 -0.496 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.067 -16.316 -1.455 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.487 -15.727 0.171 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.665 -14.459 1.584 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.026 -15.141 1.456 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -3.372 -13.526 0.793 1.00 0.00 H new ATOM 804 N ASP A 50 -1.346 -14.120 -3.874 1.00 0.00 N ATOM 805 CA ASP A 50 -0.254 -14.269 -4.828 1.00 0.00 C ATOM 806 C ASP A 50 0.597 -12.998 -4.887 1.00 0.00 C ATOM 807 O ASP A 50 1.791 -13.052 -5.184 1.00 0.00 O ATOM 808 CB ASP A 50 -0.805 -14.606 -6.215 1.00 0.00 C ATOM 809 CG ASP A 50 0.288 -14.854 -7.234 1.00 0.00 C ATOM 810 OD1 ASP A 50 1.124 -15.762 -7.017 1.00 0.00 O ATOM 811 OD2 ASP A 50 0.312 -14.151 -8.260 1.00 0.00 O ATOM 0 H ASP A 50 -2.271 -14.066 -4.300 1.00 0.00 H new ATOM 0 HA ASP A 50 0.382 -15.088 -4.494 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.438 -15.491 -6.145 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.438 -13.788 -6.559 1.00 0.00 H new ATOM 816 N GLU A 51 -0.018 -11.861 -4.583 1.00 0.00 N ATOM 817 CA GLU A 51 0.685 -10.581 -4.580 1.00 0.00 C ATOM 818 C GLU A 51 1.387 -10.354 -3.248 1.00 0.00 C ATOM 819 O GLU A 51 2.289 -9.521 -3.143 1.00 0.00 O ATOM 820 CB GLU A 51 -0.292 -9.436 -4.855 1.00 0.00 C ATOM 821 CG GLU A 51 -0.834 -9.427 -6.274 1.00 0.00 C ATOM 822 CD GLU A 51 0.238 -9.134 -7.306 1.00 0.00 C ATOM 823 OE1 GLU A 51 0.504 -7.948 -7.570 1.00 0.00 O ATOM 824 OE2 GLU A 51 0.816 -10.095 -7.858 1.00 0.00 O ATOM 0 H GLU A 51 -1.005 -11.798 -4.334 1.00 0.00 H new ATOM 0 HA GLU A 51 1.436 -10.605 -5.370 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.126 -9.506 -4.157 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.209 -8.488 -4.660 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.288 -10.394 -6.492 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.623 -8.679 -6.353 1.00 0.00 H new ATOM 831 N ALA A 52 0.972 -11.109 -2.238 1.00 0.00 N ATOM 832 CA ALA A 52 1.554 -10.995 -0.911 1.00 0.00 C ATOM 833 C ALA A 52 3.025 -11.385 -0.934 1.00 0.00 C ATOM 834 O ALA A 52 3.373 -12.554 -1.123 1.00 0.00 O ATOM 835 CB ALA A 52 0.790 -11.854 0.087 1.00 0.00 C ATOM 0 H ALA A 52 0.233 -11.808 -2.315 1.00 0.00 H new ATOM 0 HA ALA A 52 1.480 -9.954 -0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.242 -11.754 1.074 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.249 -11.526 0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.829 -12.897 -0.226 1.00 0.00 H new ATOM 841 N THR A 53 3.879 -10.393 -0.767 1.00 0.00 N ATOM 842 CA THR A 53 5.313 -10.609 -0.744 1.00 0.00 C ATOM 843 C THR A 53 5.861 -10.213 0.624 1.00 0.00 C ATOM 844 O THR A 53 5.277 -9.361 1.298 1.00 0.00 O ATOM 845 CB THR A 53 6.001 -9.780 -1.845 1.00 0.00 C ATOM 846 OG1 THR A 53 5.213 -9.829 -3.045 1.00 0.00 O ATOM 847 CG2 THR A 53 7.401 -10.299 -2.137 1.00 0.00 C ATOM 0 H THR A 53 3.600 -9.420 -0.644 1.00 0.00 H new ATOM 0 HA THR A 53 5.517 -11.664 -0.929 1.00 0.00 H new ATOM 0 HB THR A 53 6.085 -8.752 -1.493 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.650 -9.300 -3.745 1.00 0.00 H new ATOM 0 HG21 THR A 53 7.858 -9.692 -2.918 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.006 -10.242 -1.232 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.343 -11.335 -2.470 1.00 0.00 H new ATOM 855 N GLU A 54 6.953 -10.840 1.046 1.00 0.00 N ATOM 856 CA GLU A 54 7.564 -10.514 2.331 1.00 0.00 C ATOM 857 C GLU A 54 8.278 -9.172 2.244 1.00 0.00 C ATOM 858 O GLU A 54 9.007 -8.909 1.285 1.00 0.00 O ATOM 859 CB GLU A 54 8.547 -11.608 2.759 1.00 0.00 C ATOM 860 CG GLU A 54 7.914 -12.984 2.871 1.00 0.00 C ATOM 861 CD GLU A 54 8.892 -14.041 3.341 1.00 0.00 C ATOM 862 OE1 GLU A 54 9.845 -14.355 2.593 1.00 0.00 O ATOM 863 OE2 GLU A 54 8.704 -14.571 4.457 1.00 0.00 O ATOM 0 H GLU A 54 7.432 -11.572 0.522 1.00 0.00 H new ATOM 0 HA GLU A 54 6.775 -10.450 3.081 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.365 -11.651 2.040 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.982 -11.338 3.721 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.074 -12.938 3.564 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.511 -13.274 1.901 1.00 0.00 H new ATOM 870 N TRP A 55 8.064 -8.326 3.240 1.00 0.00 N ATOM 871 CA TRP A 55 8.613 -6.980 3.223 1.00 0.00 C ATOM 872 C TRP A 55 9.085 -6.576 4.617 1.00 0.00 C ATOM 873 O TRP A 55 8.431 -6.890 5.608 1.00 0.00 O ATOM 874 CB TRP A 55 7.545 -6.005 2.712 1.00 0.00 C ATOM 875 CG TRP A 55 8.066 -4.632 2.407 1.00 0.00 C ATOM 876 CD1 TRP A 55 8.015 -3.536 3.219 1.00 0.00 C ATOM 877 CD2 TRP A 55 8.711 -4.206 1.199 1.00 0.00 C ATOM 878 NE1 TRP A 55 8.594 -2.457 2.594 1.00 0.00 N ATOM 879 CE2 TRP A 55 9.027 -2.842 1.351 1.00 0.00 C ATOM 880 CE3 TRP A 55 9.054 -4.845 0.008 1.00 0.00 C ATOM 881 CZ2 TRP A 55 9.666 -2.108 0.353 1.00 0.00 C ATOM 882 CZ3 TRP A 55 9.688 -4.118 -0.981 1.00 0.00 C ATOM 883 CH2 TRP A 55 9.990 -2.762 -0.802 1.00 0.00 C ATOM 0 H TRP A 55 7.514 -8.548 4.070 1.00 0.00 H new ATOM 0 HA TRP A 55 9.475 -6.951 2.556 1.00 0.00 H new ATOM 0 HB2 TRP A 55 7.092 -6.419 1.811 1.00 0.00 H new ATOM 0 HB3 TRP A 55 6.755 -5.925 3.458 1.00 0.00 H new ATOM 0 HD1 TRP A 55 7.583 -3.519 4.209 1.00 0.00 H new ATOM 0 HE1 TRP A 55 8.687 -1.522 2.990 1.00 0.00 H new ATOM 0 HE3 TRP A 55 8.828 -5.891 -0.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 9.896 -1.061 0.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 9.955 -4.603 -1.908 1.00 0.00 H new ATOM 0 HH2 TRP A 55 10.489 -2.222 -1.593 1.00 0.00 H new