USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 497 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 29 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 9:sc= -0.922 USER MOD Single : A 16 GLN : amide:sc= -3.55! C(o=-3.6!,f=-8.6!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -2.27 X(o=-2.3,f=-2.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -117:sc= -1.26 USER MOD Single : A 31 THR OG1 : rot -100:sc= -0.347 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.876 K(o=-0.88,f=-4.4!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00614) USER MOD Single : A 44 THR OG1 : rot -21:sc= -3.19 USER MOD Single : A 45 LYS NZ :NH3+ 147:sc= -0.2 (180deg=-0.943) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -162:sc= -6.67! (180deg=-8.45!) USER MOD Single : A 64 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.1!) USER MOD Single : A 65 GLN : amide:sc= -0.0907 K(o=-0.091,f=-1) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.425 -9.867 -5.685 1.00 0.00 N ATOM 164 CA CYS A 11 -2.878 -10.207 -4.337 1.00 0.00 C ATOM 165 C CYS A 11 -1.718 -10.089 -3.353 1.00 0.00 C ATOM 166 O CYS A 11 -0.598 -9.743 -3.729 1.00 0.00 O ATOM 167 CB CYS A 11 -3.418 -11.644 -4.281 1.00 0.00 C ATOM 168 SG CYS A 11 -4.589 -11.937 -5.635 1.00 0.00 S ATOM 0 HA CYS A 11 -3.675 -9.513 -4.070 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.592 -12.352 -4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.910 -11.817 -3.324 1.00 0.00 H new ATOM 173 N CYS A 12 -1.998 -10.387 -2.086 1.00 0.00 N ATOM 174 CA CYS A 12 -0.969 -10.322 -1.048 1.00 0.00 C ATOM 175 C CYS A 12 -1.562 -10.683 0.310 1.00 0.00 C ATOM 176 O CYS A 12 -2.446 -9.995 0.822 1.00 0.00 O ATOM 177 CB CYS A 12 -0.350 -8.922 -0.970 1.00 0.00 C ATOM 178 SG CYS A 12 -1.655 -7.682 -0.781 1.00 0.00 S ATOM 0 H CYS A 12 -2.919 -10.673 -1.754 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.190 -11.038 -1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.341 -8.867 -0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.228 -8.720 -1.872 1.00 0.00 H new ATOM 183 N LEU A 13 -1.066 -11.774 0.885 1.00 0.00 N ATOM 184 CA LEU A 13 -1.552 -12.228 2.185 1.00 0.00 C ATOM 185 C LEU A 13 -0.959 -11.379 3.304 1.00 0.00 C ATOM 186 O LEU A 13 -1.595 -11.148 4.332 1.00 0.00 O ATOM 187 CB LEU A 13 -1.173 -13.691 2.417 1.00 0.00 C ATOM 188 CG LEU A 13 -1.404 -14.620 1.222 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.415 -15.784 1.280 1.00 0.00 C ATOM 190 CD2 LEU A 13 -2.834 -15.163 1.268 1.00 0.00 C ATOM 0 H LEU A 13 -0.335 -12.356 0.477 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.637 -12.128 2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.120 -13.738 2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.744 -14.068 3.266 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.255 -14.064 0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.580 -16.445 0.429 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.604 -15.398 1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.562 -16.341 2.205 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.000 -15.825 0.418 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.983 -15.718 2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.540 -14.333 1.225 1.00 0.00 H new ATOM 202 N GLY A 14 0.271 -10.918 3.093 1.00 0.00 N ATOM 203 CA GLY A 14 0.946 -10.095 4.093 1.00 0.00 C ATOM 204 C GLY A 14 0.741 -8.613 3.805 1.00 0.00 C ATOM 205 O GLY A 14 0.591 -8.201 2.654 1.00 0.00 O ATOM 0 H GLY A 14 0.815 -11.097 2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.562 -10.333 5.085 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.012 -10.324 4.100 1.00 0.00 H new ATOM 209 N TYR A 15 0.738 -7.817 4.869 1.00 0.00 N ATOM 210 CA TYR A 15 0.554 -6.373 4.733 1.00 0.00 C ATOM 211 C TYR A 15 1.571 -5.631 5.593 1.00 0.00 C ATOM 212 O TYR A 15 2.325 -6.240 6.352 1.00 0.00 O ATOM 213 CB TYR A 15 -0.856 -5.968 5.169 1.00 0.00 C ATOM 214 CG TYR A 15 -1.858 -6.434 4.141 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.135 -7.799 3.996 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.514 -5.499 3.331 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.065 -8.228 3.042 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.444 -5.927 2.376 1.00 0.00 C ATOM 219 CZ TYR A 15 -3.720 -7.291 2.232 1.00 0.00 C ATOM 220 OH TYR A 15 -4.636 -7.713 1.291 1.00 0.00 O ATOM 0 H TYR A 15 0.860 -8.142 5.828 1.00 0.00 H new ATOM 0 HA TYR A 15 0.697 -6.110 3.685 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.087 -6.405 6.140 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.915 -4.886 5.284 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.631 -8.521 4.621 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.302 -4.446 3.443 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.278 -9.281 2.930 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.948 -5.205 1.751 1.00 0.00 H new ATOM 0 HH TYR A 15 -4.816 -8.668 1.415 1.00 0.00 H new ATOM 230 N GLN A 16 1.583 -4.306 5.471 1.00 0.00 N ATOM 231 CA GLN A 16 2.515 -3.492 6.249 1.00 0.00 C ATOM 232 C GLN A 16 2.234 -3.646 7.739 1.00 0.00 C ATOM 233 O GLN A 16 1.115 -3.429 8.201 1.00 0.00 O ATOM 234 CB GLN A 16 2.388 -2.012 5.878 1.00 0.00 C ATOM 235 CG GLN A 16 3.656 -1.265 6.303 1.00 0.00 C ATOM 236 CD GLN A 16 4.849 -1.774 5.500 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.114 -1.297 4.397 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.595 -2.725 5.995 1.00 0.00 N ATOM 0 H GLN A 16 0.968 -3.779 4.851 1.00 0.00 H new ATOM 0 HA GLN A 16 3.524 -3.836 6.023 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.235 -1.908 4.804 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.516 -1.577 6.368 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.529 -0.194 6.144 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.835 -1.410 7.368 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.376 -3.121 6.909 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.396 -3.072 5.467 1.00 0.00 H new ATOM 247 N LYS A 17 3.267 -4.018 8.488 1.00 0.00 N ATOM 248 CA LYS A 17 3.121 -4.190 9.931 1.00 0.00 C ATOM 249 C LYS A 17 3.675 -2.973 10.664 1.00 0.00 C ATOM 250 O LYS A 17 4.221 -3.083 11.761 1.00 0.00 O ATOM 251 CB LYS A 17 3.865 -5.441 10.402 1.00 0.00 C ATOM 252 CG LYS A 17 3.411 -6.648 9.578 1.00 0.00 C ATOM 253 CD LYS A 17 4.371 -6.856 8.405 1.00 0.00 C ATOM 254 CE LYS A 17 4.185 -8.264 7.835 1.00 0.00 C ATOM 255 NZ LYS A 17 5.189 -8.500 6.759 1.00 0.00 N ATOM 0 H LYS A 17 4.203 -4.204 8.127 1.00 0.00 H new ATOM 0 HA LYS A 17 2.060 -4.300 10.154 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.940 -5.299 10.295 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.670 -5.616 11.460 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.386 -7.540 10.204 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.398 -6.489 9.209 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.183 -6.111 7.631 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.401 -6.719 8.736 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.301 -9.006 8.625 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.176 -8.377 7.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.064 -9.457 6.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.058 -7.799 6.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.147 -8.409 7.152 1.00 0.00 H new ATOM 269 N ARG A 18 3.523 -1.809 10.039 1.00 0.00 N ATOM 270 CA ARG A 18 4.005 -0.565 10.628 1.00 0.00 C ATOM 271 C ARG A 18 3.461 0.631 9.841 1.00 0.00 C ATOM 272 O ARG A 18 3.235 0.531 8.636 1.00 0.00 O ATOM 273 CB ARG A 18 5.534 -0.520 10.613 1.00 0.00 C ATOM 274 CG ARG A 18 6.038 -0.762 9.188 1.00 0.00 C ATOM 275 CD ARG A 18 7.458 -0.211 9.048 1.00 0.00 C ATOM 276 NE ARG A 18 7.987 -0.480 7.709 1.00 0.00 N ATOM 277 CZ ARG A 18 8.406 -1.698 7.339 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.360 -2.714 8.167 1.00 0.00 N ATOM 279 NH2 ARG A 18 8.868 -1.877 6.131 1.00 0.00 N ATOM 0 H ARG A 18 3.073 -1.702 9.130 1.00 0.00 H new ATOM 0 HA ARG A 18 3.656 -0.518 11.660 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.883 0.447 10.974 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.937 -1.277 11.286 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.027 -1.829 8.963 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.376 -0.278 8.470 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.457 0.863 9.235 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.105 -0.665 9.798 1.00 0.00 H new ATOM 0 HE ARG A 18 8.038 0.285 7.036 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.000 -2.585 9.113 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.684 -3.633 7.865 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.908 -1.094 5.479 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.189 -2.800 5.839 1.00 0.00 H new ATOM 293 N PRO A 19 3.236 1.778 10.504 1.00 0.00 N ATOM 294 CA PRO A 19 2.709 2.975 9.827 1.00 0.00 C ATOM 295 C PRO A 19 3.791 3.777 9.108 1.00 0.00 C ATOM 296 O PRO A 19 4.802 4.159 9.699 1.00 0.00 O ATOM 297 CB PRO A 19 2.114 3.767 10.984 1.00 0.00 C ATOM 298 CG PRO A 19 2.821 3.308 12.255 1.00 0.00 C ATOM 299 CD PRO A 19 3.486 1.962 11.953 1.00 0.00 C ATOM 0 HA PRO A 19 1.997 2.730 9.039 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.255 4.837 10.830 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.040 3.594 11.057 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.565 4.042 12.566 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.109 3.208 13.075 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.552 1.980 12.178 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.049 1.156 12.542 1.00 0.00 H new ATOM 307 N LEU A 20 3.563 4.022 7.819 1.00 0.00 N ATOM 308 CA LEU A 20 4.520 4.778 7.011 1.00 0.00 C ATOM 309 C LEU A 20 4.087 6.246 6.910 1.00 0.00 C ATOM 310 O LEU A 20 2.893 6.545 6.957 1.00 0.00 O ATOM 311 CB LEU A 20 4.632 4.192 5.594 1.00 0.00 C ATOM 312 CG LEU A 20 4.284 2.704 5.452 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.637 2.229 4.042 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.081 1.891 6.476 1.00 0.00 C ATOM 0 H LEU A 20 2.732 3.712 7.315 1.00 0.00 H new ATOM 0 HA LEU A 20 5.492 4.711 7.501 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.979 4.762 4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.652 4.342 5.240 1.00 0.00 H new ATOM 0 HG LEU A 20 3.217 2.564 5.627 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.390 1.172 3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.070 2.805 3.311 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.704 2.370 3.867 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.833 0.834 6.374 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.148 2.032 6.302 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.830 2.227 7.482 1.00 0.00 H new ATOM 326 N PRO A 21 5.041 7.180 6.766 1.00 0.00 N ATOM 327 CA PRO A 21 4.718 8.612 6.656 1.00 0.00 C ATOM 328 C PRO A 21 4.344 9.023 5.234 1.00 0.00 C ATOM 329 O PRO A 21 4.994 8.628 4.267 1.00 0.00 O ATOM 330 CB PRO A 21 6.025 9.274 7.076 1.00 0.00 C ATOM 331 CG PRO A 21 7.141 8.265 6.819 1.00 0.00 C ATOM 332 CD PRO A 21 6.492 6.881 6.705 1.00 0.00 C ATOM 0 HA PRO A 21 3.854 8.891 7.259 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.194 10.188 6.507 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.994 9.554 8.129 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.679 8.513 5.904 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.868 8.282 7.631 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.762 6.385 5.772 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.802 6.223 7.517 1.00 0.00 H new ATOM 340 N GLN A 22 3.298 9.835 5.120 1.00 0.00 N ATOM 341 CA GLN A 22 2.855 10.312 3.811 1.00 0.00 C ATOM 342 C GLN A 22 3.835 11.346 3.238 1.00 0.00 C ATOM 343 O GLN A 22 3.722 11.746 2.078 1.00 0.00 O ATOM 344 CB GLN A 22 1.468 10.950 3.922 1.00 0.00 C ATOM 345 CG GLN A 22 0.838 11.056 2.530 1.00 0.00 C ATOM 346 CD GLN A 22 1.073 12.455 1.966 1.00 0.00 C ATOM 347 OE1 GLN A 22 0.923 13.450 2.674 1.00 0.00 O ATOM 348 NE2 GLN A 22 1.439 12.589 0.721 1.00 0.00 N ATOM 0 H GLN A 22 2.745 10.174 5.907 1.00 0.00 H new ATOM 0 HA GLN A 22 2.815 9.453 3.142 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.833 10.352 4.575 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.547 11.939 4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.271 10.308 1.866 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.231 10.851 2.587 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.563 11.764 0.134 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.601 13.519 0.334 1.00 0.00 H new ATOM 357 N VAL A 23 4.799 11.780 4.060 1.00 0.00 N ATOM 358 CA VAL A 23 5.787 12.768 3.633 1.00 0.00 C ATOM 359 C VAL A 23 6.492 12.345 2.336 1.00 0.00 C ATOM 360 O VAL A 23 7.020 13.184 1.606 1.00 0.00 O ATOM 361 CB VAL A 23 6.825 12.967 4.751 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.566 11.653 5.015 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.833 14.047 4.348 1.00 0.00 C ATOM 0 H VAL A 23 4.912 11.461 5.022 1.00 0.00 H new ATOM 0 HA VAL A 23 5.266 13.705 3.434 1.00 0.00 H new ATOM 0 HB VAL A 23 6.307 13.280 5.657 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.299 11.802 5.808 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.852 10.888 5.320 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.075 11.333 4.106 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.563 14.180 5.147 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.345 13.744 3.435 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.309 14.987 4.175 1.00 0.00 H new ATOM 373 N LEU A 24 6.504 11.041 2.055 1.00 0.00 N ATOM 374 CA LEU A 24 7.161 10.550 0.841 1.00 0.00 C ATOM 375 C LEU A 24 6.238 9.655 0.003 1.00 0.00 C ATOM 376 O LEU A 24 6.638 9.166 -1.053 1.00 0.00 O ATOM 377 CB LEU A 24 8.459 9.791 1.193 1.00 0.00 C ATOM 378 CG LEU A 24 8.323 8.329 1.667 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.145 8.179 2.631 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.117 7.410 0.460 1.00 0.00 C ATOM 0 H LEU A 24 6.077 10.320 2.636 1.00 0.00 H new ATOM 0 HA LEU A 24 7.408 11.424 0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.103 9.801 0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.975 10.351 1.973 1.00 0.00 H new ATOM 0 HG LEU A 24 9.238 8.050 2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.068 7.140 2.952 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.303 8.817 3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.224 8.473 2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.022 6.379 0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.211 7.703 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.972 7.493 -0.211 1.00 0.00 H new ATOM 392 N LEU A 25 5.004 9.444 0.466 1.00 0.00 N ATOM 393 CA LEU A 25 4.065 8.608 -0.277 1.00 0.00 C ATOM 394 C LEU A 25 3.538 9.365 -1.493 1.00 0.00 C ATOM 395 O LEU A 25 3.783 10.561 -1.650 1.00 0.00 O ATOM 396 CB LEU A 25 2.892 8.205 0.618 1.00 0.00 C ATOM 397 CG LEU A 25 2.299 6.818 0.350 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.410 5.764 0.370 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.275 6.496 1.438 1.00 0.00 C ATOM 0 H LEU A 25 4.639 9.833 1.335 1.00 0.00 H new ATOM 0 HA LEU A 25 4.588 7.711 -0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.221 8.245 1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.101 8.946 0.505 1.00 0.00 H new ATOM 0 HG LEU A 25 1.818 6.811 -0.628 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.982 4.780 0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.145 5.996 -0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.895 5.765 1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.848 5.510 1.255 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.764 6.504 2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.482 7.244 1.424 1.00 0.00 H new ATOM 411 N SER A 26 2.815 8.655 -2.356 1.00 0.00 N ATOM 412 CA SER A 26 2.265 9.275 -3.560 1.00 0.00 C ATOM 413 C SER A 26 0.759 9.039 -3.656 1.00 0.00 C ATOM 414 O SER A 26 -0.037 9.975 -3.564 1.00 0.00 O ATOM 415 CB SER A 26 2.940 8.708 -4.810 1.00 0.00 C ATOM 416 OG SER A 26 3.056 9.734 -5.786 1.00 0.00 O ATOM 0 H SER A 26 2.598 7.664 -2.248 1.00 0.00 H new ATOM 0 HA SER A 26 2.455 10.346 -3.496 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.925 8.316 -4.559 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.357 7.877 -5.207 1.00 0.00 H new ATOM 0 HG SER A 26 3.490 9.375 -6.588 1.00 0.00 H new ATOM 422 N SER A 27 0.376 7.781 -3.850 1.00 0.00 N ATOM 423 CA SER A 27 -1.038 7.432 -3.968 1.00 0.00 C ATOM 424 C SER A 27 -1.255 5.962 -3.599 1.00 0.00 C ATOM 425 O SER A 27 -0.385 5.324 -3.006 1.00 0.00 O ATOM 426 CB SER A 27 -1.523 7.675 -5.399 1.00 0.00 C ATOM 427 OG SER A 27 -0.997 6.665 -6.249 1.00 0.00 O ATOM 0 H SER A 27 1.017 6.992 -3.928 1.00 0.00 H new ATOM 0 HA SER A 27 -1.607 8.060 -3.283 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.612 7.665 -5.433 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.203 8.659 -5.742 1.00 0.00 H new ATOM 0 HG SER A 27 -0.410 7.074 -6.919 1.00 0.00 H new ATOM 433 N TRP A 28 -2.425 5.433 -3.954 1.00 0.00 N ATOM 434 CA TRP A 28 -2.748 4.038 -3.653 1.00 0.00 C ATOM 435 C TRP A 28 -3.696 3.467 -4.701 1.00 0.00 C ATOM 436 O TRP A 28 -4.572 4.166 -5.210 1.00 0.00 O ATOM 437 CB TRP A 28 -3.415 3.922 -2.279 1.00 0.00 C ATOM 438 CG TRP A 28 -4.556 4.890 -2.189 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.445 6.175 -1.783 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.965 4.679 -2.502 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.693 6.768 -1.825 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.663 5.887 -2.263 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.700 3.571 -2.966 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -8.038 5.990 -2.475 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -8.084 3.674 -3.180 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.751 4.882 -2.935 1.00 0.00 C ATOM 0 H TRP A 28 -3.159 5.943 -4.446 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.814 3.476 -3.657 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.775 2.905 -2.123 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.688 4.127 -1.493 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.530 6.659 -1.476 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.875 7.737 -1.565 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.196 2.636 -3.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.548 6.923 -2.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.638 2.817 -3.535 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.815 4.955 -3.102 1.00 0.00 H new ATOM 457 N TYR A 29 -3.520 2.183 -5.011 1.00 0.00 N ATOM 458 CA TYR A 29 -4.384 1.531 -5.994 1.00 0.00 C ATOM 459 C TYR A 29 -4.966 0.225 -5.416 1.00 0.00 C ATOM 460 O TYR A 29 -4.279 -0.486 -4.683 1.00 0.00 O ATOM 461 CB TYR A 29 -3.617 1.257 -7.310 1.00 0.00 C ATOM 462 CG TYR A 29 -2.696 0.056 -7.190 1.00 0.00 C ATOM 463 CD1 TYR A 29 -3.211 -1.235 -7.361 1.00 0.00 C ATOM 464 CD2 TYR A 29 -1.333 0.235 -6.924 1.00 0.00 C ATOM 465 CE1 TYR A 29 -2.364 -2.345 -7.266 1.00 0.00 C ATOM 466 CE2 TYR A 29 -0.487 -0.876 -6.827 1.00 0.00 C ATOM 467 CZ TYR A 29 -1.003 -2.167 -6.998 1.00 0.00 C ATOM 468 OH TYR A 29 -0.168 -3.261 -6.904 1.00 0.00 O ATOM 0 H TYR A 29 -2.802 1.583 -4.605 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.210 2.204 -6.223 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.330 1.088 -8.117 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.033 2.137 -7.579 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.262 -1.374 -7.566 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.934 1.230 -6.794 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.762 -3.340 -7.400 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.564 -0.738 -6.620 1.00 0.00 H new ATOM 0 HH TYR A 29 0.745 -2.960 -6.715 1.00 0.00 H new ATOM 478 N PRO A 30 -6.231 -0.107 -5.732 1.00 0.00 N ATOM 479 CA PRO A 30 -6.861 -1.336 -5.217 1.00 0.00 C ATOM 480 C PRO A 30 -6.505 -2.571 -6.040 1.00 0.00 C ATOM 481 O PRO A 30 -6.668 -2.590 -7.260 1.00 0.00 O ATOM 482 CB PRO A 30 -8.345 -1.017 -5.342 1.00 0.00 C ATOM 483 CG PRO A 30 -8.485 0.046 -6.425 1.00 0.00 C ATOM 484 CD PRO A 30 -7.113 0.702 -6.607 1.00 0.00 C ATOM 0 HA PRO A 30 -6.534 -1.580 -4.206 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.910 -1.911 -5.604 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.743 -0.655 -4.394 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.823 -0.401 -7.360 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.230 0.789 -6.139 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.787 0.671 -7.647 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.125 1.750 -6.308 1.00 0.00 H new ATOM 492 N THR A 31 -6.022 -3.606 -5.358 1.00 0.00 N ATOM 493 CA THR A 31 -5.652 -4.845 -6.035 1.00 0.00 C ATOM 494 C THR A 31 -6.901 -5.666 -6.342 1.00 0.00 C ATOM 495 O THR A 31 -8.018 -5.268 -6.014 1.00 0.00 O ATOM 496 CB THR A 31 -4.693 -5.668 -5.164 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.445 -6.925 -5.778 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.308 -5.884 -3.781 1.00 0.00 C ATOM 0 H THR A 31 -5.879 -3.612 -4.348 1.00 0.00 H new ATOM 0 HA THR A 31 -5.149 -4.592 -6.968 1.00 0.00 H new ATOM 0 HB THR A 31 -3.752 -5.128 -5.059 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.000 -7.612 -5.353 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.624 -6.469 -3.166 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.487 -4.919 -3.308 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.252 -6.419 -3.882 1.00 0.00 H new ATOM 506 N SER A 32 -6.699 -6.814 -6.982 1.00 0.00 N ATOM 507 CA SER A 32 -7.816 -7.689 -7.342 1.00 0.00 C ATOM 508 C SER A 32 -8.608 -8.099 -6.101 1.00 0.00 C ATOM 509 O SER A 32 -8.039 -8.515 -5.092 1.00 0.00 O ATOM 510 CB SER A 32 -7.299 -8.946 -8.043 1.00 0.00 C ATOM 511 OG SER A 32 -7.254 -8.716 -9.445 1.00 0.00 O ATOM 0 H SER A 32 -5.781 -7.160 -7.261 1.00 0.00 H new ATOM 0 HA SER A 32 -8.471 -7.136 -8.015 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.306 -9.201 -7.672 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.949 -9.793 -7.822 1.00 0.00 H new ATOM 0 HG SER A 32 -6.921 -9.519 -9.898 1.00 0.00 H new ATOM 517 N GLN A 33 -9.929 -7.977 -6.195 1.00 0.00 N ATOM 518 CA GLN A 33 -10.803 -8.340 -5.081 1.00 0.00 C ATOM 519 C GLN A 33 -10.972 -9.856 -5.001 1.00 0.00 C ATOM 520 O GLN A 33 -11.210 -10.411 -3.928 1.00 0.00 O ATOM 521 CB GLN A 33 -12.179 -7.694 -5.248 1.00 0.00 C ATOM 522 CG GLN A 33 -12.789 -7.426 -3.871 1.00 0.00 C ATOM 523 CD GLN A 33 -12.155 -6.178 -3.267 1.00 0.00 C ATOM 524 OE1 GLN A 33 -10.951 -6.144 -3.017 1.00 0.00 O ATOM 525 NE2 GLN A 33 -12.903 -5.138 -3.015 1.00 0.00 N ATOM 0 H GLN A 33 -10.416 -7.633 -7.023 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.340 -7.979 -4.162 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.089 -6.761 -5.805 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.832 -8.349 -5.825 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.867 -7.293 -3.959 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.626 -8.282 -3.217 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.901 -5.166 -3.222 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -12.489 -4.298 -2.611 1.00 0.00 H new ATOM 534 N LEU A 34 -10.846 -10.521 -6.150 1.00 0.00 N ATOM 535 CA LEU A 34 -10.985 -11.977 -6.204 1.00 0.00 C ATOM 536 C LEU A 34 -10.002 -12.665 -5.256 1.00 0.00 C ATOM 537 O LEU A 34 -10.211 -13.810 -4.853 1.00 0.00 O ATOM 538 CB LEU A 34 -10.731 -12.478 -7.626 1.00 0.00 C ATOM 539 CG LEU A 34 -11.572 -11.808 -8.713 1.00 0.00 C ATOM 540 CD1 LEU A 34 -10.941 -12.070 -10.079 1.00 0.00 C ATOM 541 CD2 LEU A 34 -12.989 -12.385 -8.683 1.00 0.00 C ATOM 0 H LEU A 34 -10.650 -10.080 -7.048 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.002 -12.221 -5.897 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.677 -12.332 -7.863 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -10.918 -13.551 -7.655 1.00 0.00 H new ATOM 0 HG LEU A 34 -11.613 -10.733 -8.535 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.540 -11.593 -10.854 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -9.931 -11.661 -10.098 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -10.901 -13.144 -10.261 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -13.592 -11.910 -9.457 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -12.948 -13.459 -8.863 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -13.438 -12.198 -7.707 1.00 0.00 H new ATOM 553 N CYS A 35 -8.923 -11.960 -4.903 1.00 0.00 N ATOM 554 CA CYS A 35 -7.912 -12.521 -3.998 1.00 0.00 C ATOM 555 C CYS A 35 -8.558 -12.991 -2.695 1.00 0.00 C ATOM 556 O CYS A 35 -9.669 -12.584 -2.356 1.00 0.00 O ATOM 557 CB CYS A 35 -6.835 -11.477 -3.667 1.00 0.00 C ATOM 558 SG CYS A 35 -6.169 -10.764 -5.193 1.00 0.00 S ATOM 0 H CYS A 35 -8.727 -11.012 -5.224 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.451 -13.368 -4.505 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.260 -10.690 -3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.033 -11.940 -3.093 1.00 0.00 H new ATOM 563 N SER A 36 -7.850 -13.857 -1.969 1.00 0.00 N ATOM 564 CA SER A 36 -8.366 -14.381 -0.703 1.00 0.00 C ATOM 565 C SER A 36 -8.661 -13.244 0.270 1.00 0.00 C ATOM 566 O SER A 36 -9.799 -13.046 0.695 1.00 0.00 O ATOM 567 CB SER A 36 -7.353 -15.331 -0.065 1.00 0.00 C ATOM 568 OG SER A 36 -7.276 -16.523 -0.836 1.00 0.00 O ATOM 0 H SER A 36 -6.929 -14.207 -2.231 1.00 0.00 H new ATOM 0 HA SER A 36 -9.288 -14.921 -0.917 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.374 -14.855 -0.012 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.650 -15.564 0.958 1.00 0.00 H new ATOM 0 HG SER A 36 -6.626 -17.134 -0.430 1.00 0.00 H new ATOM 574 N LYS A 37 -7.619 -12.496 0.606 1.00 0.00 N ATOM 575 CA LYS A 37 -7.762 -11.368 1.522 1.00 0.00 C ATOM 576 C LYS A 37 -6.963 -10.169 0.998 1.00 0.00 C ATOM 577 O LYS A 37 -5.896 -9.846 1.522 1.00 0.00 O ATOM 578 CB LYS A 37 -7.266 -11.741 2.923 1.00 0.00 C ATOM 579 CG LYS A 37 -5.825 -12.251 2.844 1.00 0.00 C ATOM 580 CD LYS A 37 -5.570 -13.235 3.987 1.00 0.00 C ATOM 581 CE LYS A 37 -4.080 -13.577 4.043 1.00 0.00 C ATOM 582 NZ LYS A 37 -3.899 -14.901 4.704 1.00 0.00 N ATOM 0 H LYS A 37 -6.671 -12.647 0.262 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.818 -11.106 1.583 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.319 -10.873 3.580 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.910 -12.508 3.355 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.652 -12.739 1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.128 -11.415 2.907 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.890 -12.800 4.934 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.157 -14.142 3.838 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.663 -13.601 3.036 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.539 -12.807 4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.884 -15.111 4.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.328 -14.878 5.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.359 -15.639 4.134 1.00 0.00 H new ATOM 596 N PRO A 38 -7.462 -9.497 -0.055 1.00 0.00 N ATOM 597 CA PRO A 38 -6.765 -8.338 -0.642 1.00 0.00 C ATOM 598 C PRO A 38 -7.024 -7.039 0.116 1.00 0.00 C ATOM 599 O PRO A 38 -7.592 -7.037 1.207 1.00 0.00 O ATOM 600 CB PRO A 38 -7.367 -8.271 -2.040 1.00 0.00 C ATOM 601 CG PRO A 38 -8.731 -8.950 -1.972 1.00 0.00 C ATOM 602 CD PRO A 38 -8.739 -9.840 -0.726 1.00 0.00 C ATOM 0 HA PRO A 38 -5.681 -8.452 -0.618 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.467 -7.236 -2.367 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -6.722 -8.772 -2.762 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.527 -8.207 -1.918 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.909 -9.544 -2.869 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.598 -9.631 -0.088 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.785 -10.897 -0.987 1.00 0.00 H new ATOM 610 N GLY A 39 -6.596 -5.935 -0.487 1.00 0.00 N ATOM 611 CA GLY A 39 -6.776 -4.619 0.117 1.00 0.00 C ATOM 612 C GLY A 39 -6.408 -3.530 -0.884 1.00 0.00 C ATOM 613 O GLY A 39 -7.069 -3.360 -1.907 1.00 0.00 O ATOM 0 H GLY A 39 -6.123 -5.925 -1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.811 -4.495 0.437 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.154 -4.531 1.008 1.00 0.00 H new ATOM 617 N VAL A 40 -5.337 -2.801 -0.584 1.00 0.00 N ATOM 618 CA VAL A 40 -4.883 -1.737 -1.476 1.00 0.00 C ATOM 619 C VAL A 40 -3.378 -1.535 -1.339 1.00 0.00 C ATOM 620 O VAL A 40 -2.835 -1.533 -0.236 1.00 0.00 O ATOM 621 CB VAL A 40 -5.595 -0.417 -1.163 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.234 0.623 -2.219 1.00 0.00 C ATOM 623 CG2 VAL A 40 -7.107 -0.635 -1.172 1.00 0.00 C ATOM 0 H VAL A 40 -4.774 -2.924 0.257 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.122 -2.037 -2.496 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.281 -0.066 -0.180 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.742 1.561 -1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.156 0.784 -2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.546 0.268 -3.201 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.611 0.305 -0.949 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.418 -0.989 -2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.372 -1.377 -0.418 1.00 0.00 H new ATOM 633 N ILE A 41 -2.717 -1.356 -2.476 1.00 0.00 N ATOM 634 CA ILE A 41 -1.274 -1.146 -2.485 1.00 0.00 C ATOM 635 C ILE A 41 -0.970 0.351 -2.574 1.00 0.00 C ATOM 636 O ILE A 41 -1.645 1.097 -3.283 1.00 0.00 O ATOM 637 CB ILE A 41 -0.640 -1.901 -3.670 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.719 -3.405 -3.402 1.00 0.00 C ATOM 639 CG2 ILE A 41 0.836 -1.513 -3.849 1.00 0.00 C ATOM 640 CD1 ILE A 41 -2.154 -3.892 -3.609 1.00 0.00 C ATOM 0 H ILE A 41 -3.153 -1.352 -3.398 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.846 -1.534 -1.561 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.185 -1.637 -4.576 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.044 -3.939 -4.071 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.395 -3.620 -2.384 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.257 -2.061 -4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.910 -0.442 -4.039 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.390 -1.760 -2.943 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.206 -4.964 -3.417 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.819 -3.368 -2.922 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.462 -3.692 -4.635 1.00 0.00 H new ATOM 652 N PHE A 42 0.059 0.771 -1.846 1.00 0.00 N ATOM 653 CA PHE A 42 0.458 2.174 -1.843 1.00 0.00 C ATOM 654 C PHE A 42 1.694 2.372 -2.709 1.00 0.00 C ATOM 655 O PHE A 42 2.651 1.606 -2.626 1.00 0.00 O ATOM 656 CB PHE A 42 0.782 2.635 -0.421 1.00 0.00 C ATOM 657 CG PHE A 42 -0.477 3.104 0.262 1.00 0.00 C ATOM 658 CD1 PHE A 42 -0.869 4.441 0.157 1.00 0.00 C ATOM 659 CD2 PHE A 42 -1.250 2.201 1.000 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.037 4.879 0.792 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.417 2.638 1.636 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.811 3.977 1.531 1.00 0.00 C ATOM 0 H PHE A 42 0.628 0.166 -1.255 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.371 2.760 -2.239 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.230 1.817 0.143 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.514 3.442 -0.448 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.271 5.136 -0.414 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.946 1.168 1.079 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.341 5.912 0.712 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.014 1.943 2.208 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.713 4.314 2.020 1.00 0.00 H new ATOM 672 N LEU A 43 1.671 3.410 -3.537 1.00 0.00 N ATOM 673 CA LEU A 43 2.805 3.696 -4.410 1.00 0.00 C ATOM 674 C LEU A 43 3.566 4.913 -3.902 1.00 0.00 C ATOM 675 O LEU A 43 3.164 6.052 -4.139 1.00 0.00 O ATOM 676 CB LEU A 43 2.338 3.976 -5.844 1.00 0.00 C ATOM 677 CG LEU A 43 1.272 3.024 -6.407 1.00 0.00 C ATOM 678 CD1 LEU A 43 1.662 1.566 -6.129 1.00 0.00 C ATOM 679 CD2 LEU A 43 -0.083 3.331 -5.760 1.00 0.00 C ATOM 0 H LEU A 43 0.890 4.061 -3.623 1.00 0.00 H new ATOM 0 HA LEU A 43 3.453 2.820 -4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.946 4.992 -5.885 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.208 3.943 -6.500 1.00 0.00 H new ATOM 0 HG LEU A 43 1.201 3.168 -7.485 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.898 0.902 -6.533 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.619 1.349 -6.603 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.746 1.411 -5.053 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.839 2.655 -6.160 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.010 3.196 -4.681 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.365 4.361 -5.978 1.00 0.00 H new ATOM 691 N THR A 44 4.676 4.671 -3.206 1.00 0.00 N ATOM 692 CA THR A 44 5.475 5.774 -2.687 1.00 0.00 C ATOM 693 C THR A 44 6.051 6.583 -3.843 1.00 0.00 C ATOM 694 O THR A 44 6.022 6.150 -4.994 1.00 0.00 O ATOM 695 CB THR A 44 6.621 5.247 -1.823 1.00 0.00 C ATOM 696 OG1 THR A 44 7.458 4.418 -2.614 1.00 0.00 O ATOM 697 CG2 THR A 44 6.054 4.440 -0.655 1.00 0.00 C ATOM 0 H THR A 44 5.035 3.740 -2.993 1.00 0.00 H new ATOM 0 HA THR A 44 4.832 6.408 -2.077 1.00 0.00 H new ATOM 0 HB THR A 44 7.200 6.084 -1.432 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.960 4.102 -3.397 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.872 4.065 -0.040 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.409 5.078 -0.051 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.475 3.600 -1.040 1.00 0.00 H new ATOM 705 N LYS A 45 6.577 7.764 -3.529 1.00 0.00 N ATOM 706 CA LYS A 45 7.158 8.626 -4.558 1.00 0.00 C ATOM 707 C LYS A 45 8.300 7.905 -5.272 1.00 0.00 C ATOM 708 O LYS A 45 8.301 7.766 -6.495 1.00 0.00 O ATOM 709 CB LYS A 45 7.694 9.917 -3.938 1.00 0.00 C ATOM 710 CG LYS A 45 6.533 10.876 -3.672 1.00 0.00 C ATOM 711 CD LYS A 45 6.844 11.726 -2.439 1.00 0.00 C ATOM 712 CE LYS A 45 7.596 12.988 -2.864 1.00 0.00 C ATOM 713 NZ LYS A 45 6.703 13.843 -3.696 1.00 0.00 N ATOM 0 H LYS A 45 6.614 8.144 -2.583 1.00 0.00 H new ATOM 0 HA LYS A 45 6.374 8.869 -5.276 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.217 9.696 -3.008 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.417 10.382 -4.608 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.372 11.518 -4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.612 10.314 -3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.920 11.996 -1.928 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.444 11.153 -1.732 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.929 13.539 -1.985 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.489 12.719 -3.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.928 14.845 -3.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.845 13.619 -4.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.712 13.663 -3.438 1.00 0.00 H new ATOM 727 N ARG A 46 9.272 7.452 -4.488 1.00 0.00 N ATOM 728 CA ARG A 46 10.425 6.745 -5.044 1.00 0.00 C ATOM 729 C ARG A 46 10.737 5.463 -4.262 1.00 0.00 C ATOM 730 O ARG A 46 11.728 4.788 -4.543 1.00 0.00 O ATOM 731 CB ARG A 46 11.654 7.645 -4.992 1.00 0.00 C ATOM 732 CG ARG A 46 12.788 7.014 -5.800 1.00 0.00 C ATOM 733 CD ARG A 46 13.791 8.096 -6.204 1.00 0.00 C ATOM 734 NE ARG A 46 14.677 8.425 -5.084 1.00 0.00 N ATOM 735 CZ ARG A 46 15.531 9.457 -5.130 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.613 10.226 -6.189 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.296 9.700 -4.101 1.00 0.00 N ATOM 0 H ARG A 46 9.287 7.559 -3.474 1.00 0.00 H new ATOM 0 HA ARG A 46 10.179 6.480 -6.072 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.413 8.630 -5.393 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.968 7.790 -3.958 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.285 6.245 -5.209 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.387 6.525 -6.688 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.382 7.752 -7.053 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.258 8.990 -6.528 1.00 0.00 H new ATOM 0 HE ARG A 46 14.643 7.850 -4.242 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.020 10.044 -6.999 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.270 11.006 -6.203 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.240 9.107 -3.273 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.950 10.483 -4.125 1.00 0.00 H new ATOM 751 N GLY A 47 9.903 5.133 -3.275 1.00 0.00 N ATOM 752 CA GLY A 47 10.133 3.939 -2.472 1.00 0.00 C ATOM 753 C GLY A 47 9.707 2.677 -3.212 1.00 0.00 C ATOM 754 O GLY A 47 10.339 2.265 -4.184 1.00 0.00 O ATOM 0 H GLY A 47 9.074 5.669 -3.017 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.190 3.871 -2.214 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.580 4.017 -1.536 1.00 0.00 H new ATOM 758 N ARG A 48 8.633 2.058 -2.727 1.00 0.00 N ATOM 759 CA ARG A 48 8.136 0.827 -3.340 1.00 0.00 C ATOM 760 C ARG A 48 6.634 0.666 -3.098 1.00 0.00 C ATOM 761 O ARG A 48 5.969 1.575 -2.598 1.00 0.00 O ATOM 762 CB ARG A 48 8.881 -0.382 -2.755 1.00 0.00 C ATOM 763 CG ARG A 48 9.975 -0.834 -3.726 1.00 0.00 C ATOM 764 CD ARG A 48 9.408 -1.885 -4.682 1.00 0.00 C ATOM 765 NE ARG A 48 10.251 -2.009 -5.874 1.00 0.00 N ATOM 766 CZ ARG A 48 9.815 -2.595 -6.997 1.00 0.00 C ATOM 767 NH1 ARG A 48 8.602 -3.088 -7.082 1.00 0.00 N ATOM 768 NH2 ARG A 48 10.612 -2.675 -8.028 1.00 0.00 N ATOM 0 H ARG A 48 8.096 2.382 -1.923 1.00 0.00 H new ATOM 0 HA ARG A 48 8.312 0.884 -4.414 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.321 -0.119 -1.793 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.182 -1.199 -2.574 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.351 0.020 -4.289 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.818 -1.248 -3.173 1.00 0.00 H new ATOM 0 HD2 ARG A 48 9.343 -2.848 -4.175 1.00 0.00 H new ATOM 0 HD3 ARG A 48 8.395 -1.609 -4.974 1.00 0.00 H new ATOM 0 HE ARG A 48 11.200 -1.637 -5.848 1.00 0.00 H new ATOM 0 HH11 ARG A 48 7.970 -3.029 -6.283 1.00 0.00 H new ATOM 0 HH12 ARG A 48 8.291 -3.530 -7.947 1.00 0.00 H new ATOM 0 HH21 ARG A 48 11.556 -2.293 -7.973 1.00 0.00 H new ATOM 0 HH22 ARG A 48 10.290 -3.119 -8.888 1.00 0.00 H new ATOM 782 N GLN A 49 6.115 -0.511 -3.449 1.00 0.00 N ATOM 783 CA GLN A 49 4.698 -0.802 -3.256 1.00 0.00 C ATOM 784 C GLN A 49 4.484 -1.482 -1.904 1.00 0.00 C ATOM 785 O GLN A 49 5.339 -2.231 -1.432 1.00 0.00 O ATOM 786 CB GLN A 49 4.185 -1.723 -4.366 1.00 0.00 C ATOM 787 CG GLN A 49 3.691 -0.881 -5.542 1.00 0.00 C ATOM 788 CD GLN A 49 3.960 -1.621 -6.848 1.00 0.00 C ATOM 789 OE1 GLN A 49 3.365 -2.665 -7.111 1.00 0.00 O ATOM 790 NE2 GLN A 49 4.831 -1.137 -7.690 1.00 0.00 N ATOM 0 H GLN A 49 6.652 -1.272 -3.865 1.00 0.00 H new ATOM 0 HA GLN A 49 4.148 0.138 -3.286 1.00 0.00 H new ATOM 0 HB2 GLN A 49 4.980 -2.393 -4.694 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.376 -2.349 -3.989 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.624 -0.682 -5.438 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.196 0.085 -5.549 1.00 0.00 H new ATOM 0 HE21 GLN A 49 5.324 -0.271 -7.472 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.019 -1.624 -8.566 1.00 0.00 H new ATOM 799 N VAL A 50 3.339 -1.207 -1.281 1.00 0.00 N ATOM 800 CA VAL A 50 3.037 -1.796 0.023 1.00 0.00 C ATOM 801 C VAL A 50 1.550 -2.136 0.138 1.00 0.00 C ATOM 802 O VAL A 50 0.690 -1.267 0.010 1.00 0.00 O ATOM 803 CB VAL A 50 3.413 -0.817 1.146 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.118 -1.435 2.519 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.904 -0.491 1.058 1.00 0.00 C ATOM 0 H VAL A 50 2.615 -0.590 -1.650 1.00 0.00 H new ATOM 0 HA VAL A 50 3.620 -2.712 0.119 1.00 0.00 H new ATOM 0 HB VAL A 50 2.822 0.091 1.029 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.390 -0.728 3.302 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.056 -1.667 2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.698 -2.350 2.638 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.172 0.204 1.854 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.484 -1.408 1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.121 -0.036 0.091 1.00 0.00 H new ATOM 815 N CYS A 51 1.266 -3.406 0.417 1.00 0.00 N ATOM 816 CA CYS A 51 -0.115 -3.846 0.587 1.00 0.00 C ATOM 817 C CYS A 51 -0.631 -3.350 1.933 1.00 0.00 C ATOM 818 O CYS A 51 -0.089 -3.696 2.983 1.00 0.00 O ATOM 819 CB CYS A 51 -0.208 -5.377 0.547 1.00 0.00 C ATOM 820 SG CYS A 51 -0.711 -5.925 -1.106 1.00 0.00 S ATOM 0 H CYS A 51 1.965 -4.140 0.529 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.716 -3.439 -0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.756 -5.815 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.927 -5.725 1.289 1.00 0.00 H new ATOM 825 N ALA A 52 -1.669 -2.525 1.896 1.00 0.00 N ATOM 826 CA ALA A 52 -2.228 -1.982 3.129 1.00 0.00 C ATOM 827 C ALA A 52 -3.748 -2.070 3.127 1.00 0.00 C ATOM 828 O ALA A 52 -4.411 -1.630 2.188 1.00 0.00 O ATOM 829 CB ALA A 52 -1.815 -0.519 3.302 1.00 0.00 C ATOM 0 H ALA A 52 -2.135 -2.220 1.041 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.839 -2.575 3.956 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.240 -0.128 4.226 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.728 -0.450 3.345 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.183 0.065 2.458 1.00 0.00 H new ATOM 835 N ASP A 53 -4.291 -2.635 4.200 1.00 0.00 N ATOM 836 CA ASP A 53 -5.736 -2.770 4.329 1.00 0.00 C ATOM 837 C ASP A 53 -6.314 -1.517 4.978 1.00 0.00 C ATOM 838 O ASP A 53 -5.851 -1.080 6.031 1.00 0.00 O ATOM 839 CB ASP A 53 -6.090 -3.988 5.184 1.00 0.00 C ATOM 840 CG ASP A 53 -5.534 -5.248 4.532 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.016 -5.604 3.469 1.00 0.00 O ATOM 842 OD2 ASP A 53 -4.633 -5.839 5.104 1.00 0.00 O ATOM 0 H ASP A 53 -3.757 -3.004 4.987 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.160 -2.901 3.333 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.679 -3.873 6.187 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.172 -4.068 5.291 1.00 0.00 H new ATOM 847 N LYS A 54 -7.326 -0.941 4.334 1.00 0.00 N ATOM 848 CA LYS A 54 -7.958 0.271 4.856 1.00 0.00 C ATOM 849 C LYS A 54 -8.471 0.064 6.283 1.00 0.00 C ATOM 850 O LYS A 54 -8.652 1.022 7.032 1.00 0.00 O ATOM 851 CB LYS A 54 -9.128 0.689 3.962 1.00 0.00 C ATOM 852 CG LYS A 54 -10.118 -0.471 3.836 1.00 0.00 C ATOM 853 CD LYS A 54 -11.218 -0.321 4.890 1.00 0.00 C ATOM 854 CE LYS A 54 -12.433 -1.156 4.482 1.00 0.00 C ATOM 855 NZ LYS A 54 -13.107 -1.681 5.703 1.00 0.00 N ATOM 0 H LYS A 54 -7.723 -1.287 3.461 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.200 1.055 4.866 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.627 1.562 4.383 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.761 0.976 2.976 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.555 -0.483 2.838 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.600 -1.421 3.968 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.850 -0.646 5.863 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.501 0.727 4.990 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -13.128 -0.548 3.903 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -12.122 -1.982 3.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.933 -2.249 5.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.442 -2.275 6.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.417 -0.886 6.298 1.00 0.00 H new ATOM 869 N SER A 55 -8.701 -1.198 6.656 1.00 0.00 N ATOM 870 CA SER A 55 -9.190 -1.511 8.000 1.00 0.00 C ATOM 871 C SER A 55 -8.258 -0.930 9.066 1.00 0.00 C ATOM 872 O SER A 55 -8.691 -0.589 10.168 1.00 0.00 O ATOM 873 CB SER A 55 -9.290 -3.026 8.192 1.00 0.00 C ATOM 874 OG SER A 55 -10.475 -3.329 8.916 1.00 0.00 O ATOM 0 H SER A 55 -8.559 -2.009 6.055 1.00 0.00 H new ATOM 0 HA SER A 55 -10.178 -1.064 8.108 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.303 -3.527 7.224 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.417 -3.395 8.730 1.00 0.00 H new ATOM 0 HG SER A 55 -10.544 -4.299 9.040 1.00 0.00 H new ATOM 880 N LYS A 56 -6.977 -0.818 8.723 1.00 0.00 N ATOM 881 CA LYS A 56 -5.993 -0.272 9.653 1.00 0.00 C ATOM 882 C LYS A 56 -6.338 1.175 9.995 1.00 0.00 C ATOM 883 O LYS A 56 -7.369 1.697 9.570 1.00 0.00 O ATOM 884 CB LYS A 56 -4.591 -0.322 9.040 1.00 0.00 C ATOM 885 CG LYS A 56 -3.907 -1.632 9.434 1.00 0.00 C ATOM 886 CD LYS A 56 -3.561 -1.598 10.924 1.00 0.00 C ATOM 887 CE LYS A 56 -2.422 -2.580 11.206 1.00 0.00 C ATOM 888 NZ LYS A 56 -2.946 -3.975 11.157 1.00 0.00 N ATOM 0 H LYS A 56 -6.599 -1.095 7.817 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.011 -0.876 10.560 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.654 -0.245 7.955 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.001 0.527 9.386 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.563 -2.476 9.221 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.002 -1.775 8.843 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.267 -0.590 11.217 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.437 -1.860 11.518 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.627 -2.453 10.471 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.987 -2.378 12.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.173 -4.643 11.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.690 -4.092 11.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.341 -4.164 10.214 1.00 0.00 H new ATOM 902 N ASP A 57 -5.468 1.815 10.771 1.00 0.00 N ATOM 903 CA ASP A 57 -5.698 3.202 11.165 1.00 0.00 C ATOM 904 C ASP A 57 -4.854 4.149 10.320 1.00 0.00 C ATOM 905 O ASP A 57 -5.378 5.045 9.660 1.00 0.00 O ATOM 906 CB ASP A 57 -5.349 3.406 12.642 1.00 0.00 C ATOM 907 CG ASP A 57 -6.396 2.719 13.511 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.521 3.190 13.533 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.058 1.732 14.143 1.00 0.00 O ATOM 0 H ASP A 57 -4.609 1.403 11.135 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.754 3.422 11.007 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.361 2.997 12.853 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.310 4.470 12.874 1.00 0.00 H new ATOM 914 N TRP A 58 -3.540 3.944 10.346 1.00 0.00 N ATOM 915 CA TRP A 58 -2.641 4.795 9.572 1.00 0.00 C ATOM 916 C TRP A 58 -2.908 4.633 8.080 1.00 0.00 C ATOM 917 O TRP A 58 -2.695 5.557 7.294 1.00 0.00 O ATOM 918 CB TRP A 58 -1.173 4.473 9.871 1.00 0.00 C ATOM 919 CG TRP A 58 -0.874 3.032 9.592 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.980 2.029 10.494 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.399 2.422 8.356 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.597 0.844 9.892 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.233 1.032 8.572 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.101 2.934 7.083 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.218 0.182 7.556 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.351 2.084 6.060 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.511 0.712 6.297 1.00 0.00 C ATOM 0 H TRP A 58 -3.080 3.210 10.884 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.833 5.828 9.863 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.527 5.107 9.264 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.952 4.699 10.914 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.310 2.136 11.517 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.585 -0.060 10.365 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.220 3.990 6.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.339 -0.875 7.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.577 2.490 5.085 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.861 0.065 5.507 1.00 0.00 H new ATOM 938 N VAL A 59 -3.392 3.455 7.696 1.00 0.00 N ATOM 939 CA VAL A 59 -3.700 3.197 6.296 1.00 0.00 C ATOM 940 C VAL A 59 -4.916 4.013 5.880 1.00 0.00 C ATOM 941 O VAL A 59 -4.959 4.586 4.794 1.00 0.00 O ATOM 942 CB VAL A 59 -3.993 1.711 6.074 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.165 1.436 4.579 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.826 0.882 6.608 1.00 0.00 C ATOM 0 H VAL A 59 -3.577 2.675 8.326 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.837 3.482 5.694 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.909 1.441 6.599 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.373 0.377 4.425 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.994 2.029 4.193 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.250 1.706 4.052 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.031 -0.177 6.452 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.913 1.157 6.080 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.701 1.074 7.674 1.00 0.00 H new ATOM 954 N LYS A 60 -5.903 4.057 6.768 1.00 0.00 N ATOM 955 CA LYS A 60 -7.132 4.800 6.504 1.00 0.00 C ATOM 956 C LYS A 60 -6.836 6.272 6.227 1.00 0.00 C ATOM 957 O LYS A 60 -7.391 6.866 5.302 1.00 0.00 O ATOM 958 CB LYS A 60 -8.073 4.700 7.705 1.00 0.00 C ATOM 959 CG LYS A 60 -9.502 5.029 7.268 1.00 0.00 C ATOM 960 CD LYS A 60 -10.491 4.187 8.076 1.00 0.00 C ATOM 961 CE LYS A 60 -11.858 4.211 7.392 1.00 0.00 C ATOM 962 NZ LYS A 60 -11.977 3.041 6.476 1.00 0.00 N ATOM 0 H LYS A 60 -5.878 3.589 7.674 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.603 4.363 5.624 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.034 3.696 8.128 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.754 5.388 8.488 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.704 6.090 7.418 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.623 4.829 6.203 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.131 3.161 8.157 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.573 4.577 9.091 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.651 4.183 8.139 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.980 5.138 6.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.907 3.058 6.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.229 3.087 5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.879 2.161 7.022 1.00 0.00 H new ATOM 976 N LYS A 61 -5.961 6.855 7.039 1.00 0.00 N ATOM 977 CA LYS A 61 -5.606 8.261 6.872 1.00 0.00 C ATOM 978 C LYS A 61 -4.969 8.499 5.507 1.00 0.00 C ATOM 979 O LYS A 61 -5.241 9.502 4.847 1.00 0.00 O ATOM 980 CB LYS A 61 -4.629 8.703 7.963 1.00 0.00 C ATOM 981 CG LYS A 61 -5.307 8.597 9.331 1.00 0.00 C ATOM 982 CD LYS A 61 -4.437 9.278 10.388 1.00 0.00 C ATOM 983 CE LYS A 61 -4.827 10.754 10.497 1.00 0.00 C ATOM 984 NZ LYS A 61 -3.932 11.433 11.475 1.00 0.00 N ATOM 0 H LYS A 61 -5.489 6.384 7.811 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.523 8.845 6.948 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -3.735 8.080 7.939 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -4.307 9.729 7.784 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.291 9.065 9.298 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.461 7.550 9.592 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.565 8.785 11.352 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.384 9.188 10.121 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.749 11.235 9.522 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.866 10.844 10.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.197 12.436 11.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.028 10.980 12.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -2.946 11.358 11.153 1.00 0.00 H new ATOM 998 N LEU A 62 -4.120 7.565 5.086 1.00 0.00 N ATOM 999 CA LEU A 62 -3.457 7.692 3.791 1.00 0.00 C ATOM 1000 C LEU A 62 -4.483 7.679 2.669 1.00 0.00 C ATOM 1001 O LEU A 62 -4.446 8.511 1.765 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.481 6.543 3.563 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.296 6.490 4.521 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.720 5.076 4.515 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.224 7.481 4.062 1.00 0.00 C ATOM 0 H LEU A 62 -3.878 6.725 5.612 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.913 8.637 3.792 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.029 5.604 3.638 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.100 6.610 2.544 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.621 6.753 5.528 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.129 5.026 5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.486 4.370 4.836 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.391 4.821 3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.623 7.443 4.747 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.109 7.218 3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.640 8.489 4.054 1.00 0.00 H new ATOM 1017 N MET A 63 -5.401 6.719 2.738 1.00 0.00 N ATOM 1018 CA MET A 63 -6.446 6.597 1.718 1.00 0.00 C ATOM 1019 C MET A 63 -7.209 7.910 1.566 1.00 0.00 C ATOM 1020 O MET A 63 -7.490 8.360 0.456 1.00 0.00 O ATOM 1021 CB MET A 63 -7.441 5.493 2.088 1.00 0.00 C ATOM 1022 CG MET A 63 -6.728 4.136 2.144 1.00 0.00 C ATOM 1023 SD MET A 63 -6.088 3.696 0.507 1.00 0.00 S ATOM 1024 CE MET A 63 -7.622 3.024 -0.174 1.00 0.00 C ATOM 0 H MET A 63 -5.446 6.020 3.479 1.00 0.00 H new ATOM 0 HA MET A 63 -5.956 6.347 0.777 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.897 5.713 3.053 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.247 5.459 1.355 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.910 4.176 2.863 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.419 3.368 2.490 1.00 0.00 H new ATOM 0 HE1 MET A 63 -7.395 2.409 -1.045 1.00 0.00 H new ATOM 0 HE2 MET A 63 -8.119 2.415 0.581 1.00 0.00 H new ATOM 0 HE3 MET A 63 -8.278 3.843 -0.469 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.533 8.517 2.700 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.259 9.785 2.694 1.00 0.00 C ATOM 1036 C GLN A 64 -7.317 10.939 2.354 1.00 0.00 C ATOM 1037 O GLN A 64 -7.725 11.940 1.767 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.893 10.046 4.062 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.229 9.308 4.154 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.633 9.168 5.618 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -9.790 8.924 6.481 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.887 9.309 5.953 1.00 0.00 N ATOM 0 H GLN A 64 -7.309 8.158 3.628 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.041 9.720 1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.224 9.710 4.855 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -9.046 11.116 4.206 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.996 9.853 3.604 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.145 8.324 3.693 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.586 9.511 5.238 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.168 9.217 6.929 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.049 10.790 2.736 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.054 11.825 2.474 1.00 0.00 C ATOM 1053 C GLN A 65 -4.701 11.877 0.990 1.00 0.00 C ATOM 1054 O GLN A 65 -4.594 12.950 0.398 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.782 11.554 3.279 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.913 12.178 4.673 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.149 13.497 4.721 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.962 14.152 3.694 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -2.692 13.932 5.863 1.00 0.00 N ATOM 0 H GLN A 65 -5.690 9.969 3.224 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.482 12.782 2.773 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.615 10.480 3.364 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.917 11.971 2.763 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.964 12.347 4.909 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.523 11.493 5.426 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -2.846 13.391 6.714 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -2.181 14.813 5.905 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.521 10.702 0.398 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.181 10.614 -1.018 1.00 0.00 C ATOM 1070 C LEU A 66 -5.433 10.297 -1.839 1.00 0.00 C ATOM 1071 O LEU A 66 -6.340 9.625 -1.351 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.141 9.516 -1.250 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.824 9.703 -0.493 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -0.970 8.442 -0.635 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.068 10.900 -1.077 1.00 0.00 C ATOM 0 H LEU A 66 -4.604 9.803 0.872 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.769 11.573 -1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.575 8.558 -0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.925 9.461 -2.317 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.032 9.883 0.562 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.032 8.575 -0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.508 7.589 -0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.760 8.262 -1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.130 11.035 -0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.859 10.719 -2.131 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.676 11.799 -0.976 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.508 10.769 -3.093 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.680 10.504 -3.941 1.00 0.00 C ATOM 1089 C PRO A 67 -6.659 9.084 -4.522 1.00 0.00 C ATOM 1090 O PRO A 67 -7.237 8.167 -3.938 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.557 11.579 -5.019 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.089 11.983 -5.078 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.452 11.581 -3.744 1.00 0.00 C ATOM 0 HA PRO A 67 -7.626 10.548 -3.402 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.891 11.198 -5.984 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.184 12.438 -4.781 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.587 11.487 -5.909 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.992 13.056 -5.242 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.537 11.007 -3.892 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.188 12.453 -3.145 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.981 8.898 -5.662 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.892 7.574 -6.284 1.00 0.00 C ATOM 1103 C VAL A 68 -5.139 7.682 -7.619 1.00 0.00 C ATOM 1104 O VAL A 68 -5.241 8.686 -8.324 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.320 6.950 -6.456 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.773 6.862 -7.926 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.329 5.543 -5.850 1.00 0.00 C ATOM 0 H VAL A 68 -5.492 9.638 -6.166 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.329 6.901 -5.637 1.00 0.00 H new ATOM 0 HB VAL A 68 -8.019 7.611 -5.943 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.769 6.421 -7.974 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.797 7.862 -8.360 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -7.074 6.241 -8.486 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.320 5.103 -5.966 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.594 4.922 -6.362 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.080 5.602 -4.790 1.00 0.00 H new ATOM 1117 N THR A 69 -4.386 6.638 -7.952 1.00 0.00 N ATOM 1118 CA THR A 69 -3.626 6.629 -9.198 1.00 0.00 C ATOM 1119 C THR A 69 -4.469 6.054 -10.332 1.00 0.00 C ATOM 1120 O THR A 69 -5.570 5.548 -10.111 1.00 0.00 O ATOM 1121 CB THR A 69 -2.353 5.792 -9.049 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.704 5.693 -10.310 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.715 4.393 -8.549 1.00 0.00 C ATOM 0 H THR A 69 -4.286 5.797 -7.384 1.00 0.00 H new ATOM 0 HA THR A 69 -3.355 7.659 -9.431 1.00 0.00 H new ATOM 0 HB THR A 69 -1.685 6.270 -8.332 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.888 5.159 -10.217 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.808 3.798 -8.443 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.213 4.470 -7.583 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.383 3.912 -9.264 1.00 0.00 H new