USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 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 22 TYR OH : rot 65:sc= 1.3 USER MOD Set 1.2: A 27 GLN : amide:sc= 0.931 K(o=2.2,f=-2.3) USER MOD Set 2.1: A 13 CYS SG : rot 67:sc= -1.87 USER MOD Set 2.2: A 31 ASN : amide:sc= -0.668 K(o=-2.5,f=-3.3) 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 25 SER OG : rot 180:sc= 0.0187 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.38 F(o=-1.6,f=-0.38) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.458 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.138 USER MOD ----------------------------------------------------------------- ATOM 162 N LEU A 11 -8.411 -0.920 6.090 1.00 0.00 N ATOM 163 CA LEU A 11 -7.330 -1.747 5.571 1.00 0.00 C ATOM 164 C LEU A 11 -6.998 -2.899 6.517 1.00 0.00 C ATOM 165 O LEU A 11 -6.374 -2.702 7.563 1.00 0.00 O ATOM 166 CB LEU A 11 -6.093 -0.874 5.338 1.00 0.00 C ATOM 167 CG LEU A 11 -6.341 0.361 4.473 1.00 0.00 C ATOM 168 CD1 LEU A 11 -5.131 1.278 4.497 1.00 0.00 C ATOM 169 CD2 LEU A 11 -6.679 -0.044 3.044 1.00 0.00 C ATOM 0 HA LEU A 11 -7.654 -2.186 4.627 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.704 -0.553 6.304 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.319 -1.481 4.868 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.192 0.904 4.884 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.325 2.152 3.876 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.936 1.596 5.521 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.262 0.744 4.111 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.852 0.849 2.444 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.850 -0.610 2.621 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.577 -0.661 3.044 1.00 0.00 H new ATOM 181 N ALA A 12 -7.423 -4.099 6.146 1.00 0.00 N ATOM 182 CA ALA A 12 -7.132 -5.295 6.922 1.00 0.00 C ATOM 183 C ALA A 12 -6.828 -6.466 5.993 1.00 0.00 C ATOM 184 O ALA A 12 -7.328 -6.518 4.869 1.00 0.00 O ATOM 185 CB ALA A 12 -8.294 -5.629 7.849 1.00 0.00 C ATOM 0 H ALA A 12 -7.975 -4.270 5.305 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.252 -5.105 7.537 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.057 -6.526 8.421 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.464 -4.798 8.533 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.193 -5.802 7.258 1.00 0.00 H new ATOM 191 N CYS A 13 -5.999 -7.387 6.458 1.00 0.00 N ATOM 192 CA CYS A 13 -5.605 -8.543 5.662 1.00 0.00 C ATOM 193 C CYS A 13 -6.777 -9.503 5.461 1.00 0.00 C ATOM 194 O CYS A 13 -7.604 -9.684 6.352 1.00 0.00 O ATOM 195 CB CYS A 13 -4.448 -9.272 6.338 1.00 0.00 C ATOM 196 SG CYS A 13 -3.026 -8.215 6.686 1.00 0.00 S ATOM 0 H CYS A 13 -5.583 -7.357 7.389 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.287 -8.186 4.683 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.802 -9.709 7.272 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.129 -10.097 5.701 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.349 -7.336 7.587 1.00 0.00 H new ATOM 202 N PRO A 14 -6.861 -10.133 4.281 1.00 0.00 N ATOM 203 CA PRO A 14 -7.945 -11.064 3.959 1.00 0.00 C ATOM 204 C PRO A 14 -7.790 -12.435 4.628 1.00 0.00 C ATOM 205 O PRO A 14 -8.642 -13.308 4.462 1.00 0.00 O ATOM 206 CB PRO A 14 -7.841 -11.201 2.441 1.00 0.00 C ATOM 207 CG PRO A 14 -6.403 -10.959 2.136 1.00 0.00 C ATOM 208 CD PRO A 14 -5.924 -9.961 3.156 1.00 0.00 C ATOM 0 HA PRO A 14 -8.907 -10.696 4.316 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.154 -12.191 2.111 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.480 -10.478 1.934 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.830 -11.884 2.197 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.278 -10.573 1.124 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.896 -10.159 3.458 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.951 -8.944 2.764 1.00 0.00 H new ATOM 216 N LYS A 15 -6.703 -12.628 5.372 1.00 0.00 N ATOM 217 CA LYS A 15 -6.462 -13.902 6.045 1.00 0.00 C ATOM 218 C LYS A 15 -6.742 -13.803 7.542 1.00 0.00 C ATOM 219 O LYS A 15 -7.738 -14.333 8.035 1.00 0.00 O ATOM 220 CB LYS A 15 -5.022 -14.379 5.840 1.00 0.00 C ATOM 221 CG LYS A 15 -4.621 -14.567 4.388 1.00 0.00 C ATOM 222 CD LYS A 15 -3.353 -15.402 4.271 1.00 0.00 C ATOM 223 CE LYS A 15 -2.185 -14.785 5.032 1.00 0.00 C ATOM 224 NZ LYS A 15 -1.018 -15.705 5.101 1.00 0.00 N ATOM 0 H LYS A 15 -5.980 -11.924 5.523 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.146 -14.624 5.599 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.345 -13.659 6.300 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.888 -15.324 6.366 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.431 -15.053 3.844 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.463 -13.594 3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.544 -16.405 4.653 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.085 -15.507 3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.886 -13.856 4.547 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.505 -14.529 6.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.246 -15.247 5.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.295 -16.582 5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.696 -15.930 4.138 1.00 0.00 H new ATOM 238 N ASP A 16 -5.854 -13.120 8.259 1.00 0.00 N ATOM 239 CA ASP A 16 -5.950 -12.999 9.711 1.00 0.00 C ATOM 240 C ASP A 16 -6.757 -11.770 10.096 1.00 0.00 C ATOM 241 O ASP A 16 -7.071 -11.563 11.271 1.00 0.00 O ATOM 242 CB ASP A 16 -4.550 -12.906 10.322 1.00 0.00 C ATOM 243 CG ASP A 16 -3.827 -11.628 9.925 1.00 0.00 C ATOM 244 OD1 ASP A 16 -3.841 -11.284 8.721 1.00 0.00 O ATOM 245 OD2 ASP A 16 -3.257 -10.961 10.815 1.00 0.00 O ATOM 0 H ASP A 16 -5.052 -12.637 7.853 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.456 -13.884 10.096 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.627 -12.954 11.408 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.961 -13.767 10.006 1.00 0.00 H new ATOM 250 N LYS A 17 -7.069 -10.958 9.089 1.00 0.00 N ATOM 251 CA LYS A 17 -7.846 -9.732 9.264 1.00 0.00 C ATOM 252 C LYS A 17 -7.037 -8.694 10.046 1.00 0.00 C ATOM 253 O LYS A 17 -7.590 -7.739 10.596 1.00 0.00 O ATOM 254 CB LYS A 17 -9.182 -10.033 9.960 1.00 0.00 C ATOM 255 CG LYS A 17 -10.269 -8.999 9.691 1.00 0.00 C ATOM 256 CD LYS A 17 -10.661 -8.974 8.222 1.00 0.00 C ATOM 257 CE LYS A 17 -11.771 -7.970 7.962 1.00 0.00 C ATOM 258 NZ LYS A 17 -12.199 -7.956 6.539 1.00 0.00 N ATOM 0 H LYS A 17 -6.789 -11.132 8.124 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.068 -9.317 8.281 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.537 -11.011 9.635 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.013 -10.096 11.035 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.145 -9.224 10.299 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.917 -8.012 9.992 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.791 -8.722 7.616 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.987 -9.967 7.914 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.627 -8.207 8.594 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.431 -6.974 8.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.957 -7.256 6.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.390 -7.704 5.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.549 -8.898 6.273 1.00 0.00 H new ATOM 272 N GLY A 18 -5.720 -8.879 10.063 1.00 0.00 N ATOM 273 CA GLY A 18 -4.847 -7.968 10.772 1.00 0.00 C ATOM 274 C GLY A 18 -4.748 -6.616 10.095 1.00 0.00 C ATOM 275 O GLY A 18 -4.754 -6.538 8.864 1.00 0.00 O ATOM 0 H GLY A 18 -5.242 -9.649 9.595 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.214 -7.835 11.790 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.852 -8.407 10.847 1.00 0.00 H new ATOM 279 N PRO A 19 -4.660 -5.531 10.881 1.00 0.00 N ATOM 280 CA PRO A 19 -4.587 -4.164 10.359 1.00 0.00 C ATOM 281 C PRO A 19 -3.321 -3.916 9.541 1.00 0.00 C ATOM 282 O PRO A 19 -2.215 -4.286 9.948 1.00 0.00 O ATOM 283 CB PRO A 19 -4.584 -3.285 11.618 1.00 0.00 C ATOM 284 CG PRO A 19 -5.063 -4.168 12.718 1.00 0.00 C ATOM 285 CD PRO A 19 -4.624 -5.552 12.350 1.00 0.00 C ATOM 0 HA PRO A 19 -5.414 -3.954 9.681 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.585 -2.903 11.828 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.237 -2.421 11.495 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.639 -3.865 13.675 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -6.147 -4.115 12.818 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.625 -5.772 12.726 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.292 -6.310 12.759 1.00 0.00 H new ATOM 293 N LEU A 20 -3.497 -3.278 8.394 1.00 0.00 N ATOM 294 CA LEU A 20 -2.388 -2.977 7.500 1.00 0.00 C ATOM 295 C LEU A 20 -1.821 -1.596 7.791 1.00 0.00 C ATOM 296 O LEU A 20 -2.571 -0.639 7.997 1.00 0.00 O ATOM 297 CB LEU A 20 -2.858 -3.049 6.046 1.00 0.00 C ATOM 298 CG LEU A 20 -3.204 -4.453 5.554 1.00 0.00 C ATOM 299 CD1 LEU A 20 -3.971 -4.385 4.246 1.00 0.00 C ATOM 300 CD2 LEU A 20 -1.942 -5.279 5.380 1.00 0.00 C ATOM 0 H LEU A 20 -4.405 -2.956 8.058 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.603 -3.715 7.664 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.735 -2.412 5.930 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.078 -2.637 5.406 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.835 -4.933 6.302 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.209 -5.395 3.911 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.894 -3.825 4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.361 -3.887 3.492 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.206 -6.277 5.029 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.290 -4.798 4.651 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.423 -5.356 6.335 1.00 0.00 H new ATOM 312 N ARG A 21 -0.500 -1.498 7.824 1.00 0.00 N ATOM 313 CA ARG A 21 0.158 -0.213 7.987 1.00 0.00 C ATOM 314 C ARG A 21 0.280 0.467 6.628 1.00 0.00 C ATOM 315 O ARG A 21 0.723 -0.148 5.654 1.00 0.00 O ATOM 316 CB ARG A 21 1.550 -0.374 8.615 1.00 0.00 C ATOM 317 CG ARG A 21 2.157 0.950 9.054 1.00 0.00 C ATOM 318 CD ARG A 21 3.645 0.837 9.357 1.00 0.00 C ATOM 319 NE ARG A 21 3.947 -0.137 10.406 1.00 0.00 N ATOM 320 CZ ARG A 21 4.048 0.166 11.704 1.00 0.00 C ATOM 321 NH1 ARG A 21 3.697 1.369 12.145 1.00 0.00 N ATOM 322 NH2 ARG A 21 4.478 -0.748 12.564 1.00 0.00 N ATOM 0 H ARG A 21 0.135 -2.292 7.740 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.444 0.400 8.658 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.480 -1.039 9.476 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.215 -0.852 7.896 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.004 1.693 8.272 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.635 1.309 9.941 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.174 0.557 8.446 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.023 1.814 9.658 1.00 0.00 H new ATOM 0 HE ARG A 21 4.089 -1.108 10.130 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.347 2.070 11.491 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.777 1.592 13.137 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.731 -1.680 12.234 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.556 -0.519 13.555 1.00 0.00 H new ATOM 336 N TYR A 22 -0.123 1.725 6.564 1.00 0.00 N ATOM 337 CA TYR A 22 -0.124 2.461 5.312 1.00 0.00 C ATOM 338 C TYR A 22 1.237 3.105 5.076 1.00 0.00 C ATOM 339 O TYR A 22 1.646 3.996 5.817 1.00 0.00 O ATOM 340 CB TYR A 22 -1.219 3.532 5.342 1.00 0.00 C ATOM 341 CG TYR A 22 -1.583 4.090 3.982 1.00 0.00 C ATOM 342 CD1 TYR A 22 -0.897 5.168 3.441 1.00 0.00 C ATOM 343 CD2 TYR A 22 -2.624 3.541 3.249 1.00 0.00 C ATOM 344 CE1 TYR A 22 -1.241 5.685 2.205 1.00 0.00 C ATOM 345 CE2 TYR A 22 -2.973 4.047 2.013 1.00 0.00 C ATOM 346 CZ TYR A 22 -2.280 5.119 1.497 1.00 0.00 C ATOM 347 OH TYR A 22 -2.633 5.631 0.270 1.00 0.00 O ATOM 0 H TYR A 22 -0.455 2.259 7.367 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.325 1.769 4.494 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.113 3.108 5.799 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.892 4.351 5.982 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.081 5.610 3.994 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.172 2.702 3.652 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.700 6.526 1.797 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.785 3.605 1.454 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.897 5.500 -0.363 1.00 0.00 H new ATOM 357 N LEU A 23 1.945 2.632 4.062 1.00 0.00 N ATOM 358 CA LEU A 23 3.233 3.203 3.696 1.00 0.00 C ATOM 359 C LEU A 23 3.067 4.149 2.515 1.00 0.00 C ATOM 360 O LEU A 23 2.822 3.714 1.387 1.00 0.00 O ATOM 361 CB LEU A 23 4.252 2.107 3.349 1.00 0.00 C ATOM 362 CG LEU A 23 4.958 1.447 4.539 1.00 0.00 C ATOM 363 CD1 LEU A 23 5.665 2.490 5.386 1.00 0.00 C ATOM 364 CD2 LEU A 23 3.983 0.645 5.384 1.00 0.00 C ATOM 0 H LEU A 23 1.649 1.852 3.476 1.00 0.00 H new ATOM 0 HA LEU A 23 3.611 3.757 4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.742 1.331 2.778 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.010 2.537 2.695 1.00 0.00 H new ATOM 0 HG LEU A 23 5.703 0.757 4.144 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.160 2.002 6.226 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.407 3.009 4.779 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.936 3.208 5.762 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.515 0.190 6.220 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.204 1.305 5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.530 -0.136 4.774 1.00 0.00 H new ATOM 376 N GLU A 24 3.210 5.440 2.780 1.00 0.00 N ATOM 377 CA GLU A 24 2.997 6.467 1.765 1.00 0.00 C ATOM 378 C GLU A 24 4.131 6.467 0.742 1.00 0.00 C ATOM 379 O GLU A 24 4.012 7.071 -0.322 1.00 0.00 O ATOM 380 CB GLU A 24 2.906 7.857 2.408 1.00 0.00 C ATOM 381 CG GLU A 24 2.273 7.872 3.795 1.00 0.00 C ATOM 382 CD GLU A 24 3.295 7.713 4.906 1.00 0.00 C ATOM 383 OE1 GLU A 24 3.757 6.577 5.143 1.00 0.00 O ATOM 384 OE2 GLU A 24 3.647 8.728 5.542 1.00 0.00 O ATOM 0 H GLU A 24 3.474 5.805 3.695 1.00 0.00 H new ATOM 0 HA GLU A 24 2.058 6.238 1.261 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.909 8.278 2.476 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.330 8.510 1.752 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.734 8.809 3.934 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.539 7.069 3.864 1.00 0.00 H new ATOM 391 N SER A 25 5.222 5.787 1.085 1.00 0.00 N ATOM 392 CA SER A 25 6.423 5.749 0.253 1.00 0.00 C ATOM 393 C SER A 25 6.098 5.388 -1.199 1.00 0.00 C ATOM 394 O SER A 25 6.429 6.132 -2.120 1.00 0.00 O ATOM 395 CB SER A 25 7.411 4.737 0.830 1.00 0.00 C ATOM 396 OG SER A 25 7.503 4.866 2.240 1.00 0.00 O ATOM 0 H SER A 25 5.299 5.247 1.947 1.00 0.00 H new ATOM 0 HA SER A 25 6.865 6.745 0.255 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.094 3.726 0.573 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.394 4.886 0.382 1.00 0.00 H new ATOM 0 HG SER A 25 8.140 4.207 2.588 1.00 0.00 H new ATOM 402 N GLU A 26 5.452 4.247 -1.394 1.00 0.00 N ATOM 403 CA GLU A 26 5.076 3.802 -2.731 1.00 0.00 C ATOM 404 C GLU A 26 3.657 3.254 -2.737 1.00 0.00 C ATOM 405 O GLU A 26 3.296 2.465 -3.609 1.00 0.00 O ATOM 406 CB GLU A 26 6.046 2.739 -3.248 1.00 0.00 C ATOM 407 CG GLU A 26 7.374 3.299 -3.726 1.00 0.00 C ATOM 408 CD GLU A 26 8.216 2.256 -4.431 1.00 0.00 C ATOM 409 OE1 GLU A 26 7.717 1.639 -5.395 1.00 0.00 O ATOM 410 OE2 GLU A 26 9.378 2.049 -4.026 1.00 0.00 O ATOM 0 H GLU A 26 5.177 3.612 -0.645 1.00 0.00 H new ATOM 0 HA GLU A 26 5.123 4.667 -3.393 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.232 2.015 -2.455 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.574 2.199 -4.069 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.192 4.134 -4.403 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.927 3.694 -2.874 1.00 0.00 H new ATOM 417 N GLN A 27 2.859 3.714 -1.776 1.00 0.00 N ATOM 418 CA GLN A 27 1.482 3.251 -1.607 1.00 0.00 C ATOM 419 C GLN A 27 1.457 1.743 -1.365 1.00 0.00 C ATOM 420 O GLN A 27 1.091 0.961 -2.243 1.00 0.00 O ATOM 421 CB GLN A 27 0.613 3.611 -2.825 1.00 0.00 C ATOM 422 CG GLN A 27 0.695 5.075 -3.235 1.00 0.00 C ATOM 423 CD GLN A 27 0.355 6.031 -2.104 1.00 0.00 C ATOM 424 OE1 GLN A 27 -0.418 5.704 -1.207 1.00 0.00 O ATOM 425 NE2 GLN A 27 0.932 7.223 -2.139 1.00 0.00 N ATOM 0 H GLN A 27 3.147 4.416 -1.094 1.00 0.00 H new ATOM 0 HA GLN A 27 1.063 3.758 -0.738 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.914 2.991 -3.669 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.425 3.364 -2.603 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.702 5.290 -3.594 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.015 5.251 -4.068 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.569 7.459 -2.900 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.740 7.905 -1.405 1.00 0.00 H new ATOM 434 N LEU A 28 1.879 1.341 -0.173 1.00 0.00 N ATOM 435 CA LEU A 28 1.968 -0.072 0.173 1.00 0.00 C ATOM 436 C LEU A 28 1.275 -0.338 1.501 1.00 0.00 C ATOM 437 O LEU A 28 1.243 0.527 2.377 1.00 0.00 O ATOM 438 CB LEU A 28 3.435 -0.508 0.257 1.00 0.00 C ATOM 439 CG LEU A 28 4.234 -0.391 -1.044 1.00 0.00 C ATOM 440 CD1 LEU A 28 5.696 -0.722 -0.796 1.00 0.00 C ATOM 441 CD2 LEU A 28 3.658 -1.312 -2.110 1.00 0.00 C ATOM 0 H LEU A 28 2.166 1.975 0.572 1.00 0.00 H new ATOM 0 HA LEU A 28 1.470 -0.648 -0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.930 0.090 1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.469 -1.545 0.592 1.00 0.00 H new ATOM 0 HG LEU A 28 4.163 0.636 -1.401 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.252 -0.635 -1.729 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.107 -0.028 -0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.779 -1.741 -0.418 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.239 -1.215 -3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.700 -2.344 -1.761 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.621 -1.038 -2.306 1.00 0.00 H new ATOM 453 N LEU A 29 0.718 -1.531 1.643 1.00 0.00 N ATOM 454 CA LEU A 29 0.057 -1.924 2.877 1.00 0.00 C ATOM 455 C LEU A 29 0.799 -3.086 3.512 1.00 0.00 C ATOM 456 O LEU A 29 0.777 -4.197 2.995 1.00 0.00 O ATOM 457 CB LEU A 29 -1.391 -2.325 2.597 1.00 0.00 C ATOM 458 CG LEU A 29 -2.259 -1.226 1.995 1.00 0.00 C ATOM 459 CD1 LEU A 29 -3.661 -1.742 1.725 1.00 0.00 C ATOM 460 CD2 LEU A 29 -2.297 -0.020 2.916 1.00 0.00 C ATOM 0 H LEU A 29 0.711 -2.246 0.916 1.00 0.00 H new ATOM 0 HA LEU A 29 0.061 -1.077 3.563 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.391 -3.179 1.920 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.847 -2.657 3.530 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.822 -0.919 1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.266 -0.944 1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.613 -2.577 1.026 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.112 -2.076 2.659 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.921 0.757 2.473 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.712 -0.312 3.881 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.286 0.363 3.056 1.00 0.00 H new ATOM 472 N VAL A 30 1.457 -2.830 4.628 1.00 0.00 N ATOM 473 CA VAL A 30 2.274 -3.850 5.267 1.00 0.00 C ATOM 474 C VAL A 30 1.685 -4.270 6.607 1.00 0.00 C ATOM 475 O VAL A 30 1.489 -3.437 7.490 1.00 0.00 O ATOM 476 CB VAL A 30 3.723 -3.355 5.489 1.00 0.00 C ATOM 477 CG1 VAL A 30 4.595 -4.462 6.069 1.00 0.00 C ATOM 478 CG2 VAL A 30 4.319 -2.827 4.191 1.00 0.00 C ATOM 0 H VAL A 30 1.443 -1.931 5.110 1.00 0.00 H new ATOM 0 HA VAL A 30 2.288 -4.708 4.595 1.00 0.00 H new ATOM 0 HB VAL A 30 3.691 -2.537 6.209 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.608 -4.088 6.215 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.185 -4.784 7.026 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.616 -5.307 5.381 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.338 -2.485 4.371 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.330 -3.622 3.446 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.716 -1.996 3.826 1.00 0.00 H new ATOM 488 N ASN A 31 1.391 -5.554 6.749 1.00 0.00 N ATOM 489 CA ASN A 31 0.987 -6.092 8.039 1.00 0.00 C ATOM 490 C ASN A 31 2.211 -6.653 8.736 1.00 0.00 C ATOM 491 O ASN A 31 2.813 -7.628 8.279 1.00 0.00 O ATOM 492 CB ASN A 31 -0.095 -7.167 7.886 1.00 0.00 C ATOM 493 CG ASN A 31 -0.507 -7.793 9.216 1.00 0.00 C ATOM 494 OD1 ASN A 31 -0.277 -7.226 10.283 1.00 0.00 O ATOM 495 ND2 ASN A 31 -1.151 -8.950 9.158 1.00 0.00 N ATOM 0 H ASN A 31 1.424 -6.238 5.993 1.00 0.00 H new ATOM 0 HA ASN A 31 0.555 -5.292 8.640 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.972 -6.727 7.411 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.269 -7.949 7.220 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.473 -9.398 10.016 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.325 -9.392 8.255 1.00 0.00 H new ATOM 502 N GLU A 32 2.563 -6.043 9.849 1.00 0.00 N ATOM 503 CA GLU A 32 3.824 -6.328 10.509 1.00 0.00 C ATOM 504 C GLU A 32 3.753 -7.645 11.270 1.00 0.00 C ATOM 505 O GLU A 32 4.777 -8.241 11.602 1.00 0.00 O ATOM 506 CB GLU A 32 4.184 -5.175 11.443 1.00 0.00 C ATOM 507 CG GLU A 32 5.652 -5.129 11.815 1.00 0.00 C ATOM 508 CD GLU A 32 6.027 -3.827 12.485 1.00 0.00 C ATOM 509 OE1 GLU A 32 6.045 -2.786 11.795 1.00 0.00 O ATOM 510 OE2 GLU A 32 6.303 -3.834 13.701 1.00 0.00 O ATOM 0 H GLU A 32 1.991 -5.342 10.319 1.00 0.00 H new ATOM 0 HA GLU A 32 4.605 -6.427 9.755 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.909 -4.234 10.967 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.590 -5.257 12.353 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.883 -5.959 12.482 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.257 -5.263 10.918 1.00 0.00 H new ATOM 517 N ARG A 33 2.538 -8.113 11.523 1.00 0.00 N ATOM 518 CA ARG A 33 2.349 -9.373 12.229 1.00 0.00 C ATOM 519 C ARG A 33 2.687 -10.550 11.319 1.00 0.00 C ATOM 520 O ARG A 33 3.070 -11.622 11.790 1.00 0.00 O ATOM 521 CB ARG A 33 0.914 -9.502 12.750 1.00 0.00 C ATOM 522 CG ARG A 33 0.446 -8.299 13.554 1.00 0.00 C ATOM 523 CD ARG A 33 -0.845 -8.593 14.304 1.00 0.00 C ATOM 524 NE ARG A 33 -0.627 -9.489 15.440 1.00 0.00 N ATOM 525 CZ ARG A 33 -1.579 -10.222 16.019 1.00 0.00 C ATOM 526 NH1 ARG A 33 -2.820 -10.204 15.541 1.00 0.00 N ATOM 527 NH2 ARG A 33 -1.280 -10.975 17.070 1.00 0.00 N ATOM 0 H ARG A 33 1.674 -7.643 11.252 1.00 0.00 H new ATOM 0 HA ARG A 33 3.025 -9.384 13.084 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.241 -9.647 11.905 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.841 -10.394 13.372 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.222 -8.011 14.263 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.294 -7.451 12.886 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.280 -7.658 14.658 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.567 -9.042 13.621 1.00 0.00 H new ATOM 0 HE ARG A 33 0.319 -9.558 15.815 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.046 -9.629 14.730 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.546 -10.766 15.986 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.326 -10.991 17.431 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.004 -11.538 17.517 1.00 0.00 H new ATOM 541 N LEU A 34 2.554 -10.340 10.011 1.00 0.00 N ATOM 542 CA LEU A 34 2.844 -11.385 9.030 1.00 0.00 C ATOM 543 C LEU A 34 4.128 -11.079 8.261 1.00 0.00 C ATOM 544 O LEU A 34 4.698 -11.965 7.618 1.00 0.00 O ATOM 545 CB LEU A 34 1.681 -11.536 8.041 1.00 0.00 C ATOM 546 CG LEU A 34 0.332 -11.908 8.661 1.00 0.00 C ATOM 547 CD1 LEU A 34 -0.727 -12.046 7.578 1.00 0.00 C ATOM 548 CD2 LEU A 34 0.446 -13.194 9.464 1.00 0.00 C ATOM 0 H LEU A 34 2.247 -9.456 9.605 1.00 0.00 H new ATOM 0 HA LEU A 34 2.977 -12.319 9.576 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.565 -10.598 7.498 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.947 -12.298 7.308 1.00 0.00 H new ATOM 0 HG LEU A 34 0.032 -11.109 9.339 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.681 -12.311 8.034 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.829 -11.100 7.046 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.431 -12.826 6.877 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.524 -13.440 9.896 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.768 -14.004 8.810 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.176 -13.061 10.263 1.00 0.00 H new ATOM 560 N ASN A 35 4.564 -9.819 8.331 1.00 0.00 N ATOM 561 CA ASN A 35 5.760 -9.348 7.620 1.00 0.00 C ATOM 562 C ASN A 35 5.521 -9.375 6.107 1.00 0.00 C ATOM 563 O ASN A 35 6.450 -9.476 5.306 1.00 0.00 O ATOM 564 CB ASN A 35 6.988 -10.197 8.001 1.00 0.00 C ATOM 565 CG ASN A 35 8.299 -9.626 7.482 1.00 0.00 C ATOM 566 OD1 ASN A 35 8.387 -8.307 7.404 1.00 0.00 O flip ATOM 567 ND2 ASN A 35 9.232 -10.364 7.164 1.00 0.00 N flip ATOM 0 H ASN A 35 4.100 -9.096 8.881 1.00 0.00 H new ATOM 0 HA ASN A 35 5.960 -8.319 7.917 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.041 -10.281 9.087 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.859 -11.206 7.610 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.129 -11.376 7.237 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.108 -9.963 6.828 1.00 0.00 H new ATOM 574 N LEU A 36 4.260 -9.250 5.725 1.00 0.00 N ATOM 575 CA LEU A 36 3.882 -9.288 4.324 1.00 0.00 C ATOM 576 C LEU A 36 3.235 -7.975 3.909 1.00 0.00 C ATOM 577 O LEU A 36 2.586 -7.308 4.721 1.00 0.00 O ATOM 578 CB LEU A 36 2.926 -10.449 4.059 1.00 0.00 C ATOM 579 CG LEU A 36 3.508 -11.843 4.304 1.00 0.00 C ATOM 580 CD1 LEU A 36 2.450 -12.911 4.077 1.00 0.00 C ATOM 581 CD2 LEU A 36 4.712 -12.081 3.404 1.00 0.00 C ATOM 0 H LEU A 36 3.480 -9.121 6.369 1.00 0.00 H new ATOM 0 HA LEU A 36 4.785 -9.435 3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.046 -10.325 4.690 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.588 -10.391 3.024 1.00 0.00 H new ATOM 0 HG LEU A 36 3.836 -11.903 5.342 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.882 -13.895 4.256 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.618 -12.750 4.762 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.090 -12.854 3.050 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.114 -13.077 3.590 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.407 -12.002 2.360 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.478 -11.335 3.616 1.00 0.00 H new ATOM 593 N ALA A 37 3.406 -7.614 2.649 1.00 0.00 N ATOM 594 CA ALA A 37 2.888 -6.359 2.137 1.00 0.00 C ATOM 595 C ALA A 37 1.958 -6.585 0.953 1.00 0.00 C ATOM 596 O ALA A 37 2.196 -7.453 0.111 1.00 0.00 O ATOM 597 CB ALA A 37 4.034 -5.446 1.734 1.00 0.00 C ATOM 0 H ALA A 37 3.903 -8.177 1.959 1.00 0.00 H new ATOM 0 HA ALA A 37 2.312 -5.884 2.931 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.634 -4.507 1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.662 -5.246 2.602 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.629 -5.929 0.959 1.00 0.00 H new ATOM 603 N TYR A 38 0.897 -5.801 0.909 1.00 0.00 N ATOM 604 CA TYR A 38 -0.043 -5.824 -0.195 1.00 0.00 C ATOM 605 C TYR A 38 0.170 -4.599 -1.070 1.00 0.00 C ATOM 606 O TYR A 38 0.666 -3.570 -0.600 1.00 0.00 O ATOM 607 CB TYR A 38 -1.479 -5.877 0.326 1.00 0.00 C ATOM 608 CG TYR A 38 -1.807 -7.173 1.035 1.00 0.00 C ATOM 609 CD1 TYR A 38 -2.274 -8.270 0.325 1.00 0.00 C ATOM 610 CD2 TYR A 38 -1.643 -7.306 2.410 1.00 0.00 C ATOM 611 CE1 TYR A 38 -2.570 -9.460 0.960 1.00 0.00 C ATOM 612 CE2 TYR A 38 -1.938 -8.497 3.053 1.00 0.00 C ATOM 613 CZ TYR A 38 -2.402 -9.571 2.322 1.00 0.00 C ATOM 614 OH TYR A 38 -2.693 -10.761 2.952 1.00 0.00 O ATOM 0 H TYR A 38 0.663 -5.129 1.640 1.00 0.00 H new ATOM 0 HA TYR A 38 0.129 -6.719 -0.794 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.642 -5.044 1.010 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.167 -5.742 -0.509 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.408 -8.192 -0.744 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.280 -6.467 2.985 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.933 -10.302 0.389 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.805 -8.584 4.121 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.520 -10.674 3.913 1.00 0.00 H new ATOM 624 N ARG A 39 -0.208 -4.706 -2.330 1.00 0.00 N ATOM 625 CA ARG A 39 0.118 -3.689 -3.315 1.00 0.00 C ATOM 626 C ARG A 39 -1.057 -2.757 -3.577 1.00 0.00 C ATOM 627 O ARG A 39 -2.207 -3.190 -3.635 1.00 0.00 O ATOM 628 CB ARG A 39 0.541 -4.371 -4.616 1.00 0.00 C ATOM 629 CG ARG A 39 1.844 -5.145 -4.500 1.00 0.00 C ATOM 630 CD ARG A 39 1.930 -6.265 -5.525 1.00 0.00 C ATOM 631 NE ARG A 39 1.746 -5.797 -6.898 1.00 0.00 N ATOM 632 CZ ARG A 39 1.914 -6.572 -7.968 1.00 0.00 C ATOM 633 NH1 ARG A 39 2.336 -7.824 -7.828 1.00 0.00 N ATOM 634 NH2 ARG A 39 1.681 -6.084 -9.180 1.00 0.00 N ATOM 0 H ARG A 39 -0.744 -5.492 -2.698 1.00 0.00 H new ATOM 0 HA ARG A 39 0.935 -3.083 -2.923 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.249 -5.051 -4.934 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.644 -3.616 -5.396 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.684 -4.464 -4.635 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.930 -5.563 -3.497 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.901 -6.754 -5.440 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.174 -7.016 -5.298 1.00 0.00 H new ATOM 0 HE ARG A 39 1.474 -4.825 -7.044 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.533 -8.195 -6.898 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.463 -8.414 -8.650 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.374 -5.118 -9.290 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.809 -6.675 -10.001 1.00 0.00 H new ATOM 648 N ILE A 40 -0.759 -1.477 -3.724 1.00 0.00 N ATOM 649 CA ILE A 40 -1.760 -0.501 -4.122 1.00 0.00 C ATOM 650 C ILE A 40 -1.355 0.113 -5.448 1.00 0.00 C ATOM 651 O ILE A 40 -0.351 0.822 -5.538 1.00 0.00 O ATOM 652 CB ILE A 40 -1.932 0.622 -3.075 1.00 0.00 C ATOM 653 CG1 ILE A 40 -2.323 0.043 -1.713 1.00 0.00 C ATOM 654 CG2 ILE A 40 -2.975 1.632 -3.543 1.00 0.00 C ATOM 655 CD1 ILE A 40 -2.459 1.085 -0.624 1.00 0.00 C ATOM 0 H ILE A 40 0.172 -1.088 -3.573 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.714 -1.021 -4.209 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.976 1.134 -2.966 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.268 -0.490 -1.813 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.574 -0.689 -1.411 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.084 2.416 -2.794 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.656 2.074 -4.487 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -3.932 1.129 -3.683 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.738 0.600 0.311 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.508 1.603 -0.495 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.229 1.804 -0.903 1.00 0.00 H new ATOM 667 N ASP A 41 -2.123 -0.171 -6.480 1.00 0.00 N ATOM 668 CA ASP A 41 -1.807 0.325 -7.807 1.00 0.00 C ATOM 669 C ASP A 41 -2.815 1.376 -8.242 1.00 0.00 C ATOM 670 O ASP A 41 -3.899 1.045 -8.721 1.00 0.00 O ATOM 671 CB ASP A 41 -1.765 -0.823 -8.818 1.00 0.00 C ATOM 672 CG ASP A 41 -1.338 -0.359 -10.196 1.00 0.00 C ATOM 673 OD1 ASP A 41 -0.201 0.141 -10.335 1.00 0.00 O ATOM 674 OD2 ASP A 41 -2.133 -0.500 -11.150 1.00 0.00 O ATOM 0 H ASP A 41 -2.968 -0.740 -6.428 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.821 0.788 -7.769 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.076 -1.590 -8.465 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.750 -1.285 -8.881 1.00 0.00 H new ATOM 679 N ASP A 42 -2.453 2.638 -8.026 1.00 0.00 N ATOM 680 CA ASP A 42 -3.252 3.790 -8.451 1.00 0.00 C ATOM 681 C ASP A 42 -4.710 3.665 -8.010 1.00 0.00 C ATOM 682 O ASP A 42 -5.596 3.356 -8.809 1.00 0.00 O ATOM 683 CB ASP A 42 -3.161 3.977 -9.971 1.00 0.00 C ATOM 684 CG ASP A 42 -3.837 5.247 -10.448 1.00 0.00 C ATOM 685 OD1 ASP A 42 -3.209 6.323 -10.383 1.00 0.00 O ATOM 686 OD2 ASP A 42 -4.992 5.179 -10.908 1.00 0.00 O ATOM 0 H ASP A 42 -1.590 2.895 -7.547 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.839 4.673 -7.963 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.112 3.995 -10.268 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.618 3.120 -10.466 1.00 0.00 H new ATOM 691 N GLY A 43 -4.942 3.863 -6.722 1.00 0.00 N ATOM 692 CA GLY A 43 -6.295 3.835 -6.194 1.00 0.00 C ATOM 693 C GLY A 43 -6.858 2.431 -6.048 1.00 0.00 C ATOM 694 O GLY A 43 -7.949 2.253 -5.508 1.00 0.00 O ATOM 0 H GLY A 43 -4.216 4.043 -6.028 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -6.307 4.326 -5.221 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.945 4.413 -6.851 1.00 0.00 H new ATOM 698 N ILE A 44 -6.129 1.432 -6.531 1.00 0.00 N ATOM 699 CA ILE A 44 -6.587 0.052 -6.447 1.00 0.00 C ATOM 700 C ILE A 44 -5.761 -0.734 -5.431 1.00 0.00 C ATOM 701 O ILE A 44 -4.624 -1.116 -5.709 1.00 0.00 O ATOM 702 CB ILE A 44 -6.517 -0.665 -7.816 1.00 0.00 C ATOM 703 CG1 ILE A 44 -7.316 0.105 -8.870 1.00 0.00 C ATOM 704 CG2 ILE A 44 -7.041 -2.088 -7.694 1.00 0.00 C ATOM 705 CD1 ILE A 44 -7.200 -0.476 -10.264 1.00 0.00 C ATOM 0 H ILE A 44 -5.222 1.551 -6.983 1.00 0.00 H new ATOM 0 HA ILE A 44 -7.628 0.087 -6.126 1.00 0.00 H new ATOM 0 HB ILE A 44 -5.474 -0.701 -8.132 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.366 0.120 -8.578 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -6.975 1.140 -8.887 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -6.986 -2.581 -8.665 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.436 -2.638 -6.973 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -8.077 -2.066 -7.356 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -7.792 0.121 -10.957 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -6.156 -0.466 -10.577 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -7.568 -1.502 -10.262 1.00 0.00 H new ATOM 717 N PRO A 45 -6.309 -0.949 -4.227 1.00 0.00 N ATOM 718 CA PRO A 45 -5.678 -1.771 -3.204 1.00 0.00 C ATOM 719 C PRO A 45 -5.880 -3.255 -3.483 1.00 0.00 C ATOM 720 O PRO A 45 -6.988 -3.780 -3.351 1.00 0.00 O ATOM 721 CB PRO A 45 -6.393 -1.367 -1.903 1.00 0.00 C ATOM 722 CG PRO A 45 -7.345 -0.273 -2.278 1.00 0.00 C ATOM 723 CD PRO A 45 -7.581 -0.402 -3.755 1.00 0.00 C ATOM 0 HA PRO A 45 -4.600 -1.617 -3.162 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -6.924 -2.215 -1.470 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.678 -1.023 -1.155 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -8.280 -0.366 -1.726 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -6.928 0.704 -2.036 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.417 -1.066 -3.977 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.807 0.559 -4.216 1.00 0.00 H new ATOM 731 N VAL A 46 -4.812 -3.919 -3.888 1.00 0.00 N ATOM 732 CA VAL A 46 -4.877 -5.328 -4.240 1.00 0.00 C ATOM 733 C VAL A 46 -4.726 -6.195 -2.998 1.00 0.00 C ATOM 734 O VAL A 46 -3.613 -6.526 -2.582 1.00 0.00 O ATOM 735 CB VAL A 46 -3.785 -5.708 -5.268 1.00 0.00 C ATOM 736 CG1 VAL A 46 -3.959 -7.145 -5.740 1.00 0.00 C ATOM 737 CG2 VAL A 46 -3.804 -4.751 -6.448 1.00 0.00 C ATOM 0 H VAL A 46 -3.885 -3.504 -3.982 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.853 -5.505 -4.692 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.815 -5.628 -4.776 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.179 -7.388 -6.462 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.886 -7.820 -4.887 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.936 -7.258 -6.210 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.029 -5.035 -7.160 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.778 -4.794 -6.936 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.619 -3.736 -6.096 1.00 0.00 H new ATOM 747 N LEU A 47 -5.849 -6.535 -2.389 1.00 0.00 N ATOM 748 CA LEU A 47 -5.839 -7.370 -1.202 1.00 0.00 C ATOM 749 C LEU A 47 -6.101 -8.820 -1.575 1.00 0.00 C ATOM 750 O LEU A 47 -7.220 -9.316 -1.441 1.00 0.00 O ATOM 751 CB LEU A 47 -6.880 -6.889 -0.187 1.00 0.00 C ATOM 752 CG LEU A 47 -6.716 -5.438 0.275 1.00 0.00 C ATOM 753 CD1 LEU A 47 -7.824 -5.059 1.245 1.00 0.00 C ATOM 754 CD2 LEU A 47 -5.351 -5.231 0.917 1.00 0.00 C ATOM 0 H LEU A 47 -6.777 -6.246 -2.697 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.853 -7.296 -0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.872 -7.005 -0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.840 -7.539 0.687 1.00 0.00 H new ATOM 0 HG LEU A 47 -6.786 -4.790 -0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.691 -4.025 1.563 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -8.791 -5.166 0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.785 -5.714 2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -5.254 -4.194 1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -5.251 -5.889 1.780 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.570 -5.461 0.193 1.00 0.00 H new ATOM 766 N LEU A 48 -5.072 -9.483 -2.081 1.00 0.00 N ATOM 767 CA LEU A 48 -5.178 -10.882 -2.470 1.00 0.00 C ATOM 768 C LEU A 48 -4.175 -11.712 -1.687 1.00 0.00 C ATOM 769 O LEU A 48 -3.060 -11.262 -1.436 1.00 0.00 O ATOM 770 CB LEU A 48 -4.937 -11.046 -3.976 1.00 0.00 C ATOM 771 CG LEU A 48 -5.929 -10.317 -4.885 1.00 0.00 C ATOM 772 CD1 LEU A 48 -5.569 -10.541 -6.346 1.00 0.00 C ATOM 773 CD2 LEU A 48 -7.353 -10.782 -4.614 1.00 0.00 C ATOM 0 H LEU A 48 -4.150 -9.073 -2.232 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.186 -11.230 -2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.932 -10.692 -4.206 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.963 -12.109 -4.217 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.871 -9.250 -4.669 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.283 -10.017 -6.981 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.566 -10.160 -6.536 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.600 -11.608 -6.569 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -8.041 -10.250 -5.272 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -7.428 -11.853 -4.801 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.612 -10.576 -3.575 1.00 0.00 H new ATOM 785 N ILE A 49 -4.577 -12.918 -1.312 1.00 0.00 N ATOM 786 CA ILE A 49 -3.750 -13.790 -0.482 1.00 0.00 C ATOM 787 C ILE A 49 -2.412 -14.096 -1.156 1.00 0.00 C ATOM 788 O ILE A 49 -1.353 -13.933 -0.554 1.00 0.00 O ATOM 789 CB ILE A 49 -4.483 -15.115 -0.169 1.00 0.00 C ATOM 790 CG1 ILE A 49 -5.813 -14.828 0.537 1.00 0.00 C ATOM 791 CG2 ILE A 49 -3.608 -16.028 0.678 1.00 0.00 C ATOM 792 CD1 ILE A 49 -6.650 -16.063 0.790 1.00 0.00 C ATOM 0 H ILE A 49 -5.478 -13.320 -1.571 1.00 0.00 H new ATOM 0 HA ILE A 49 -3.559 -13.258 0.450 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.692 -15.627 -1.108 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.610 -14.337 1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.390 -14.127 -0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -4.143 -16.954 0.886 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.688 -16.254 0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.365 -15.530 1.617 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -7.575 -15.779 1.292 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.886 -16.544 -0.160 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.093 -16.757 1.420 1.00 0.00 H new ATOM 804 N ASP A 50 -2.472 -14.523 -2.407 1.00 0.00 N ATOM 805 CA ASP A 50 -1.280 -14.909 -3.154 1.00 0.00 C ATOM 806 C ASP A 50 -0.374 -13.716 -3.440 1.00 0.00 C ATOM 807 O ASP A 50 0.847 -13.847 -3.450 1.00 0.00 O ATOM 808 CB ASP A 50 -1.685 -15.570 -4.474 1.00 0.00 C ATOM 809 CG ASP A 50 -0.509 -15.774 -5.414 1.00 0.00 C ATOM 810 OD1 ASP A 50 -0.218 -14.862 -6.219 1.00 0.00 O ATOM 811 OD2 ASP A 50 0.121 -16.852 -5.363 1.00 0.00 O ATOM 0 H ASP A 50 -3.341 -14.612 -2.933 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.721 -15.614 -2.538 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -2.149 -16.534 -4.265 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.437 -14.954 -4.968 1.00 0.00 H new ATOM 816 N GLU A 51 -0.974 -12.552 -3.647 1.00 0.00 N ATOM 817 CA GLU A 51 -0.234 -11.385 -4.125 1.00 0.00 C ATOM 818 C GLU A 51 0.557 -10.710 -3.001 1.00 0.00 C ATOM 819 O GLU A 51 1.236 -9.704 -3.226 1.00 0.00 O ATOM 820 CB GLU A 51 -1.195 -10.382 -4.768 1.00 0.00 C ATOM 821 CG GLU A 51 -0.567 -9.597 -5.909 1.00 0.00 C ATOM 822 CD GLU A 51 -0.148 -10.491 -7.058 1.00 0.00 C ATOM 823 OE1 GLU A 51 -1.018 -10.866 -7.869 1.00 0.00 O ATOM 824 OE2 GLU A 51 1.051 -10.832 -7.156 1.00 0.00 O ATOM 0 H GLU A 51 -1.969 -12.387 -3.493 1.00 0.00 H new ATOM 0 HA GLU A 51 0.483 -11.731 -4.869 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.070 -10.915 -5.141 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -1.546 -9.686 -4.006 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.278 -8.854 -6.270 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.302 -9.054 -5.538 1.00 0.00 H new ATOM 831 N ALA A 52 0.472 -11.268 -1.798 1.00 0.00 N ATOM 832 CA ALA A 52 1.210 -10.746 -0.659 1.00 0.00 C ATOM 833 C ALA A 52 2.704 -10.970 -0.845 1.00 0.00 C ATOM 834 O ALA A 52 3.166 -12.108 -0.958 1.00 0.00 O ATOM 835 CB ALA A 52 0.732 -11.402 0.628 1.00 0.00 C ATOM 0 H ALA A 52 -0.103 -12.084 -1.589 1.00 0.00 H new ATOM 0 HA ALA A 52 1.027 -9.674 -0.591 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.294 -11.001 1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.329 -11.197 0.769 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.888 -12.479 0.567 1.00 0.00 H new ATOM 841 N THR A 53 3.457 -9.886 -0.883 1.00 0.00 N ATOM 842 CA THR A 53 4.893 -9.973 -1.074 1.00 0.00 C ATOM 843 C THR A 53 5.612 -9.781 0.250 1.00 0.00 C ATOM 844 O THR A 53 5.036 -9.269 1.210 1.00 0.00 O ATOM 845 CB THR A 53 5.411 -8.936 -2.098 1.00 0.00 C ATOM 846 OG1 THR A 53 6.824 -9.096 -2.303 1.00 0.00 O ATOM 847 CG2 THR A 53 5.116 -7.512 -1.642 1.00 0.00 C ATOM 0 H THR A 53 3.099 -8.936 -0.784 1.00 0.00 H new ATOM 0 HA THR A 53 5.103 -10.967 -1.470 1.00 0.00 H new ATOM 0 HB THR A 53 4.888 -9.111 -3.038 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.137 -8.434 -2.955 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.493 -6.807 -2.383 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.040 -7.381 -1.531 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.605 -7.328 -0.685 1.00 0.00 H new ATOM 855 N GLU A 54 6.862 -10.199 0.293 1.00 0.00 N ATOM 856 CA GLU A 54 7.664 -10.068 1.494 1.00 0.00 C ATOM 857 C GLU A 54 8.351 -8.711 1.503 1.00 0.00 C ATOM 858 O GLU A 54 9.089 -8.370 0.577 1.00 0.00 O ATOM 859 CB GLU A 54 8.701 -11.194 1.562 1.00 0.00 C ATOM 860 CG GLU A 54 9.631 -11.114 2.762 1.00 0.00 C ATOM 861 CD GLU A 54 10.578 -12.292 2.829 1.00 0.00 C ATOM 862 OE1 GLU A 54 11.590 -12.294 2.097 1.00 0.00 O ATOM 863 OE2 GLU A 54 10.312 -13.230 3.607 1.00 0.00 O ATOM 0 H GLU A 54 7.346 -10.634 -0.493 1.00 0.00 H new ATOM 0 HA GLU A 54 7.017 -10.143 2.368 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.180 -12.151 1.583 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.299 -11.177 0.651 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.206 -10.190 2.713 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.039 -11.073 3.676 1.00 0.00 H new ATOM 870 N TRP A 55 8.113 -7.946 2.552 1.00 0.00 N ATOM 871 CA TRP A 55 8.654 -6.605 2.655 1.00 0.00 C ATOM 872 C TRP A 55 9.198 -6.370 4.051 1.00 0.00 C ATOM 873 O TRP A 55 8.519 -6.636 5.039 1.00 0.00 O ATOM 874 CB TRP A 55 7.571 -5.573 2.333 1.00 0.00 C ATOM 875 CG TRP A 55 8.057 -4.153 2.358 1.00 0.00 C ATOM 876 CD1 TRP A 55 7.992 -3.275 3.405 1.00 0.00 C ATOM 877 CD2 TRP A 55 8.681 -3.445 1.281 1.00 0.00 C ATOM 878 NE1 TRP A 55 8.546 -2.070 3.046 1.00 0.00 N ATOM 879 CE2 TRP A 55 8.970 -2.147 1.746 1.00 0.00 C ATOM 880 CE3 TRP A 55 9.023 -3.780 -0.031 1.00 0.00 C ATOM 881 CZ2 TRP A 55 9.585 -1.189 0.944 1.00 0.00 C ATOM 882 CZ3 TRP A 55 9.632 -2.827 -0.827 1.00 0.00 C ATOM 883 CH2 TRP A 55 9.907 -1.544 -0.336 1.00 0.00 C ATOM 0 H TRP A 55 7.545 -8.233 3.349 1.00 0.00 H new ATOM 0 HA TRP A 55 9.466 -6.497 1.936 1.00 0.00 H new ATOM 0 HB2 TRP A 55 7.159 -5.788 1.347 1.00 0.00 H new ATOM 0 HB3 TRP A 55 6.756 -5.680 3.049 1.00 0.00 H new ATOM 0 HD1 TRP A 55 7.567 -3.497 4.373 1.00 0.00 H new ATOM 0 HE1 TRP A 55 8.628 -1.252 3.649 1.00 0.00 H new ATOM 0 HE3 TRP A 55 8.815 -4.767 -0.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 9.800 -0.200 1.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 9.900 -3.076 -1.843 1.00 0.00 H new ATOM 0 HH2 TRP A 55 10.383 -0.821 -0.982 1.00 0.00 H new