USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 460 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 41 LYS NZ :NH3+ -161:sc= 0.397 (180deg=0.0663) USER MOD Set 1.2: A 50 ASN : amide:sc= -4.17! C(o=-3.8!,f=-4.9!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 135:sc= -0.0356 (180deg=-0.246) USER MOD Single : A 33 LYS NZ :NH3+ 142:sc= -3.21! (180deg=-6.05!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 165:sc= 0.179 USER MOD Single : A 43 LYS NZ :NH3+ 134:sc= -0.0336 (180deg=-0.29) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -4.8! C(o=-4.8!,f=-1.8!) USER MOD Single : A 60 CYS SG : rot 180:sc= -2.99! USER MOD Single : A 69 GLN : amide:sc= -3.83! C(o=-3.8!,f=-1.8!) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -0.119 X(o=-0.12,f=0) USER MOD Single : B 5 GLN : amide:sc= -2.04! C(o=-2!,f=-2.5!) USER MOD Single : B 6 THR OG1 : rot 37:sc= 0.45 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -11.507 -6.860 2.011 1.00 0.00 N ATOM 180 CA GLU A 19 -10.879 -7.964 1.294 1.00 0.00 C ATOM 181 C GLU A 19 -9.375 -7.741 1.123 1.00 0.00 C ATOM 182 O GLU A 19 -8.939 -6.709 0.615 1.00 0.00 O ATOM 183 CB GLU A 19 -11.560 -8.138 -0.052 1.00 0.00 C ATOM 184 CG GLU A 19 -11.540 -9.569 -0.561 1.00 0.00 C ATOM 185 CD GLU A 19 -10.138 -10.097 -0.796 1.00 0.00 C ATOM 186 OE1 GLU A 19 -9.429 -9.536 -1.656 1.00 0.00 O ATOM 187 OE2 GLU A 19 -9.751 -11.072 -0.119 1.00 0.00 O ATOM 0 HA GLU A 19 -10.999 -8.875 1.880 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.594 -7.803 0.027 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -11.072 -7.494 -0.783 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -12.048 -10.211 0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.104 -9.625 -1.492 1.00 0.00 H new ATOM 194 N GLU A 20 -8.583 -8.716 1.558 1.00 0.00 N ATOM 195 CA GLU A 20 -7.130 -8.617 1.460 1.00 0.00 C ATOM 196 C GLU A 20 -6.627 -8.951 0.058 1.00 0.00 C ATOM 197 O GLU A 20 -7.077 -9.909 -0.569 1.00 0.00 O ATOM 198 CB GLU A 20 -6.457 -9.515 2.505 1.00 0.00 C ATOM 199 CG GLU A 20 -7.006 -10.933 2.563 1.00 0.00 C ATOM 200 CD GLU A 20 -6.587 -11.780 1.376 1.00 0.00 C ATOM 201 OE1 GLU A 20 -5.367 -11.941 1.163 1.00 0.00 O ATOM 202 OE2 GLU A 20 -7.479 -12.286 0.663 1.00 0.00 O ATOM 0 H GLU A 20 -8.921 -9.581 1.980 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.860 -7.580 1.662 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.389 -9.560 2.293 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.568 -9.055 3.487 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.666 -11.411 3.482 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.094 -10.894 2.608 1.00 0.00 H new ATOM 209 N TYR A 21 -5.679 -8.149 -0.423 1.00 0.00 N ATOM 210 CA TYR A 21 -5.094 -8.351 -1.744 1.00 0.00 C ATOM 211 C TYR A 21 -3.581 -8.513 -1.638 1.00 0.00 C ATOM 212 O TYR A 21 -2.911 -7.740 -0.953 1.00 0.00 O ATOM 213 CB TYR A 21 -5.417 -7.177 -2.676 1.00 0.00 C ATOM 214 CG TYR A 21 -6.872 -7.083 -3.086 1.00 0.00 C ATOM 215 CD1 TYR A 21 -7.865 -6.810 -2.153 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.249 -7.255 -4.413 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.193 -6.717 -2.531 1.00 0.00 C ATOM 218 CE2 TYR A 21 -8.573 -7.160 -4.798 1.00 0.00 C ATOM 219 CZ TYR A 21 -9.541 -6.893 -3.854 1.00 0.00 C ATOM 220 OH TYR A 21 -10.860 -6.799 -4.235 1.00 0.00 O ATOM 0 H TYR A 21 -5.299 -7.351 0.086 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.527 -9.260 -2.162 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.131 -6.248 -2.182 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.804 -7.263 -3.574 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.596 -6.668 -1.117 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.494 -7.467 -5.156 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.954 -6.508 -1.793 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.848 -7.294 -5.834 1.00 0.00 H new ATOM 0 HH TYR A 21 -10.933 -6.948 -5.201 1.00 0.00 H new ATOM 230 N VAL A 22 -3.047 -9.520 -2.321 1.00 0.00 N ATOM 231 CA VAL A 22 -1.613 -9.779 -2.303 1.00 0.00 C ATOM 232 C VAL A 22 -0.844 -8.619 -2.929 1.00 0.00 C ATOM 233 O VAL A 22 -1.216 -8.119 -3.991 1.00 0.00 O ATOM 234 CB VAL A 22 -1.267 -11.080 -3.054 1.00 0.00 C ATOM 235 CG1 VAL A 22 0.230 -11.343 -3.013 1.00 0.00 C ATOM 236 CG2 VAL A 22 -2.036 -12.255 -2.468 1.00 0.00 C ATOM 0 H VAL A 22 -3.586 -10.170 -2.894 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.320 -9.887 -1.259 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.562 -10.963 -4.097 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.452 -12.266 -3.549 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.758 -10.514 -3.484 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.554 -11.438 -1.977 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.779 -13.165 -3.011 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.774 -12.373 -1.417 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.106 -12.070 -2.556 1.00 0.00 H new ATOM 246 N VAL A 23 0.227 -8.195 -2.266 1.00 0.00 N ATOM 247 CA VAL A 23 1.044 -7.093 -2.760 1.00 0.00 C ATOM 248 C VAL A 23 2.502 -7.515 -2.900 1.00 0.00 C ATOM 249 O VAL A 23 3.082 -8.092 -1.980 1.00 0.00 O ATOM 250 CB VAL A 23 0.962 -5.871 -1.825 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.730 -4.693 -2.408 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.488 -5.496 -1.566 1.00 0.00 C ATOM 0 H VAL A 23 0.549 -8.598 -1.386 1.00 0.00 H new ATOM 0 HA VAL A 23 0.651 -6.818 -3.739 1.00 0.00 H new ATOM 0 HB VAL A 23 1.422 -6.135 -0.873 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.659 -3.841 -1.731 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.777 -4.968 -2.535 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.305 -4.425 -3.375 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.527 -4.631 -0.904 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.975 -5.253 -2.510 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.003 -6.335 -1.098 1.00 0.00 H new ATOM 262 N GLU A 24 3.088 -7.226 -4.057 1.00 0.00 N ATOM 263 CA GLU A 24 4.478 -7.578 -4.317 1.00 0.00 C ATOM 264 C GLU A 24 5.422 -6.726 -3.475 1.00 0.00 C ATOM 265 O GLU A 24 6.314 -7.250 -2.806 1.00 0.00 O ATOM 266 CB GLU A 24 4.801 -7.403 -5.804 1.00 0.00 C ATOM 267 CG GLU A 24 6.231 -7.773 -6.165 1.00 0.00 C ATOM 268 CD GLU A 24 6.527 -7.589 -7.641 1.00 0.00 C ATOM 269 OE1 GLU A 24 6.407 -6.448 -8.133 1.00 0.00 O ATOM 270 OE2 GLU A 24 6.878 -8.587 -8.306 1.00 0.00 O ATOM 0 H GLU A 24 2.622 -6.749 -4.829 1.00 0.00 H new ATOM 0 HA GLU A 24 4.620 -8.623 -4.042 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.117 -8.017 -6.390 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.621 -6.366 -6.087 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.919 -7.161 -5.581 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.415 -8.811 -5.888 1.00 0.00 H new ATOM 277 N LYS A 25 5.218 -5.410 -3.512 1.00 0.00 N ATOM 278 CA LYS A 25 6.052 -4.478 -2.755 1.00 0.00 C ATOM 279 C LYS A 25 5.594 -3.042 -2.974 1.00 0.00 C ATOM 280 O LYS A 25 5.202 -2.671 -4.081 1.00 0.00 O ATOM 281 CB LYS A 25 7.514 -4.616 -3.175 1.00 0.00 C ATOM 282 CG LYS A 25 8.460 -3.708 -2.404 1.00 0.00 C ATOM 283 CD LYS A 25 9.903 -3.892 -2.850 1.00 0.00 C ATOM 284 CE LYS A 25 10.086 -3.528 -4.315 1.00 0.00 C ATOM 285 NZ LYS A 25 9.706 -2.115 -4.589 1.00 0.00 N ATOM 0 H LYS A 25 4.481 -4.965 -4.059 1.00 0.00 H new ATOM 0 HA LYS A 25 5.955 -4.721 -1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.826 -5.651 -3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.600 -4.396 -4.239 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.164 -2.669 -2.547 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.379 -3.919 -1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.556 -3.272 -2.236 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.204 -4.927 -2.691 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.126 -3.686 -4.601 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.481 -4.192 -4.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.429 -1.671 -5.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.788 -2.091 -5.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.635 -1.594 -3.692 1.00 0.00 H new ATOM 299 N VAL A 26 5.646 -2.232 -1.918 1.00 0.00 N ATOM 300 CA VAL A 26 5.235 -0.839 -2.022 1.00 0.00 C ATOM 301 C VAL A 26 6.155 -0.069 -2.961 1.00 0.00 C ATOM 302 O VAL A 26 7.378 -0.175 -2.875 1.00 0.00 O ATOM 303 CB VAL A 26 5.209 -0.132 -0.653 1.00 0.00 C ATOM 304 CG1 VAL A 26 4.328 -0.889 0.315 1.00 0.00 C ATOM 305 CG2 VAL A 26 6.605 0.035 -0.086 1.00 0.00 C ATOM 0 H VAL A 26 5.965 -2.515 -0.992 1.00 0.00 H new ATOM 0 HA VAL A 26 4.221 -0.848 -2.423 1.00 0.00 H new ATOM 0 HB VAL A 26 4.792 0.864 -0.801 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.320 -0.377 1.277 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.313 -0.937 -0.078 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.715 -1.900 0.445 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.548 0.537 0.880 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.066 -0.945 0.041 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.207 0.633 -0.771 1.00 0.00 H new ATOM 315 N LEU A 27 5.559 0.698 -3.861 1.00 0.00 N ATOM 316 CA LEU A 27 6.326 1.477 -4.814 1.00 0.00 C ATOM 317 C LEU A 27 6.889 2.742 -4.175 1.00 0.00 C ATOM 318 O LEU A 27 7.972 3.195 -4.550 1.00 0.00 O ATOM 319 CB LEU A 27 5.472 1.832 -6.034 1.00 0.00 C ATOM 320 CG LEU A 27 4.932 0.635 -6.823 1.00 0.00 C ATOM 321 CD1 LEU A 27 4.084 1.107 -7.994 1.00 0.00 C ATOM 322 CD2 LEU A 27 6.074 -0.245 -7.314 1.00 0.00 C ATOM 0 H LEU A 27 4.548 0.796 -3.949 1.00 0.00 H new ATOM 0 HA LEU A 27 7.166 0.863 -5.141 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.629 2.439 -5.703 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.066 2.451 -6.706 1.00 0.00 H new ATOM 0 HG LEU A 27 4.304 0.043 -6.158 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.709 0.243 -8.543 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.244 1.693 -7.622 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.691 1.723 -8.658 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.669 -1.089 -7.872 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.729 0.337 -7.962 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.642 -0.614 -6.460 1.00 0.00 H new ATOM 334 N ASP A 28 6.163 3.317 -3.212 1.00 0.00 N ATOM 335 CA ASP A 28 6.643 4.537 -2.556 1.00 0.00 C ATOM 336 C ASP A 28 5.790 4.903 -1.336 1.00 0.00 C ATOM 337 O ASP A 28 5.180 4.035 -0.710 1.00 0.00 O ATOM 338 CB ASP A 28 6.650 5.691 -3.565 1.00 0.00 C ATOM 339 CG ASP A 28 7.558 6.834 -3.148 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.770 6.594 -2.973 1.00 0.00 O ATOM 341 OD2 ASP A 28 7.056 7.968 -3.001 1.00 0.00 O ATOM 0 H ASP A 28 5.265 2.970 -2.876 1.00 0.00 H new ATOM 0 HA ASP A 28 7.656 4.353 -2.199 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.970 5.315 -4.537 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.634 6.067 -3.687 1.00 0.00 H new ATOM 346 N ARG A 29 5.762 6.195 -1.002 1.00 0.00 N ATOM 347 CA ARG A 29 4.999 6.691 0.141 1.00 0.00 C ATOM 348 C ARG A 29 4.926 8.216 0.110 1.00 0.00 C ATOM 349 O ARG A 29 5.892 8.884 -0.261 1.00 0.00 O ATOM 350 CB ARG A 29 5.644 6.236 1.451 1.00 0.00 C ATOM 351 CG ARG A 29 7.009 6.859 1.699 1.00 0.00 C ATOM 352 CD ARG A 29 7.603 6.405 3.020 1.00 0.00 C ATOM 353 NE ARG A 29 8.913 7.001 3.260 1.00 0.00 N ATOM 354 CZ ARG A 29 9.643 6.769 4.346 1.00 0.00 C ATOM 355 NH1 ARG A 29 9.200 5.942 5.284 1.00 0.00 N ATOM 356 NH2 ARG A 29 10.820 7.360 4.493 1.00 0.00 N ATOM 0 H ARG A 29 6.264 6.921 -1.513 1.00 0.00 H new ATOM 0 HA ARG A 29 3.990 6.284 0.080 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.982 6.487 2.280 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.744 5.151 1.440 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.684 6.592 0.886 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.919 7.945 1.695 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.928 6.673 3.833 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.692 5.319 3.024 1.00 0.00 H new ATOM 0 HE ARG A 29 9.290 7.632 2.553 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.296 5.482 5.173 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.763 5.766 6.116 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.166 7.993 3.772 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.380 7.181 5.327 1.00 0.00 H new ATOM 370 N ARG A 30 3.778 8.762 0.498 1.00 0.00 N ATOM 371 CA ARG A 30 3.591 10.208 0.511 1.00 0.00 C ATOM 372 C ARG A 30 2.506 10.616 1.505 1.00 0.00 C ATOM 373 O ARG A 30 1.515 9.908 1.685 1.00 0.00 O ATOM 374 CB ARG A 30 3.240 10.711 -0.888 1.00 0.00 C ATOM 375 CG ARG A 30 1.903 10.207 -1.403 1.00 0.00 C ATOM 376 CD ARG A 30 1.634 10.716 -2.808 1.00 0.00 C ATOM 377 NE ARG A 30 0.279 10.401 -3.258 1.00 0.00 N ATOM 378 CZ ARG A 30 -0.816 10.927 -2.719 1.00 0.00 C ATOM 379 NH1 ARG A 30 -0.717 11.803 -1.727 1.00 0.00 N ATOM 380 NH2 ARG A 30 -2.013 10.582 -3.174 1.00 0.00 N ATOM 0 H ARG A 30 2.966 8.227 0.806 1.00 0.00 H new ATOM 0 HA ARG A 30 4.529 10.664 0.827 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.228 11.801 -0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.024 10.406 -1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.895 9.117 -1.400 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.106 10.533 -0.735 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.783 11.795 -2.837 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.355 10.276 -3.497 1.00 0.00 H new ATOM 0 HE ARG A 30 0.168 9.741 -4.028 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.201 12.074 -1.376 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.559 12.205 -1.316 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.094 9.912 -3.939 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.852 10.987 -2.759 1.00 0.00 H new ATOM 394 N VAL A 31 2.702 11.764 2.144 1.00 0.00 N ATOM 395 CA VAL A 31 1.744 12.277 3.119 1.00 0.00 C ATOM 396 C VAL A 31 0.740 13.218 2.456 1.00 0.00 C ATOM 397 O VAL A 31 1.094 13.976 1.552 1.00 0.00 O ATOM 398 CB VAL A 31 2.457 13.014 4.268 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.451 13.494 5.300 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.497 12.110 4.910 1.00 0.00 C ATOM 0 H VAL A 31 3.518 12.359 2.004 1.00 0.00 H new ATOM 0 HA VAL A 31 1.211 11.419 3.530 1.00 0.00 H new ATOM 0 HB VAL A 31 2.965 13.887 3.858 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.974 14.012 6.104 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.743 14.176 4.829 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.913 12.639 5.709 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.993 12.644 5.720 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.010 11.220 5.307 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.235 11.817 4.163 1.00 0.00 H new ATOM 410 N VAL A 32 -0.514 13.164 2.903 1.00 0.00 N ATOM 411 CA VAL A 32 -1.560 14.013 2.341 1.00 0.00 C ATOM 412 C VAL A 32 -1.862 15.208 3.242 1.00 0.00 C ATOM 413 O VAL A 32 -2.068 16.322 2.761 1.00 0.00 O ATOM 414 CB VAL A 32 -2.859 13.220 2.096 1.00 0.00 C ATOM 415 CG1 VAL A 32 -2.643 12.164 1.022 1.00 0.00 C ATOM 416 CG2 VAL A 32 -3.353 12.582 3.386 1.00 0.00 C ATOM 0 H VAL A 32 -0.828 12.544 3.649 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.181 14.379 1.387 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.624 13.914 1.747 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.570 11.613 0.862 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.342 12.647 0.092 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.862 11.474 1.342 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.271 12.028 3.190 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.593 11.901 3.770 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.550 13.359 4.124 1.00 0.00 H new ATOM 426 N LYS A 33 -1.891 14.965 4.547 1.00 0.00 N ATOM 427 CA LYS A 33 -2.175 16.012 5.522 1.00 0.00 C ATOM 428 C LYS A 33 -1.894 15.512 6.935 1.00 0.00 C ATOM 429 O LYS A 33 -2.750 15.581 7.817 1.00 0.00 O ATOM 430 CB LYS A 33 -3.631 16.472 5.399 1.00 0.00 C ATOM 431 CG LYS A 33 -4.643 15.349 5.569 1.00 0.00 C ATOM 432 CD LYS A 33 -6.078 15.840 5.420 1.00 0.00 C ATOM 433 CE LYS A 33 -6.490 16.756 6.565 1.00 0.00 C ATOM 434 NZ LYS A 33 -5.771 18.060 6.534 1.00 0.00 N ATOM 0 H LYS A 33 -1.720 14.047 4.957 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.523 16.862 5.319 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.825 17.240 6.148 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.775 16.935 4.423 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.448 14.572 4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.517 14.894 6.551 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.183 16.372 4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.752 14.984 5.380 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.564 16.935 6.515 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.293 16.258 7.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.420 18.821 6.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.966 18.028 7.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.423 18.242 5.571 1.00 0.00 H new ATOM 448 N GLY A 34 -0.687 14.994 7.134 1.00 0.00 N ATOM 449 CA GLY A 34 -0.310 14.471 8.432 1.00 0.00 C ATOM 450 C GLY A 34 -0.426 12.961 8.488 1.00 0.00 C ATOM 451 O GLY A 34 0.257 12.307 9.276 1.00 0.00 O ATOM 0 H GLY A 34 0.037 14.927 6.418 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.715 14.765 8.658 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.945 14.913 9.200 1.00 0.00 H new ATOM 455 N LYS A 35 -1.292 12.408 7.642 1.00 0.00 N ATOM 456 CA LYS A 35 -1.495 10.968 7.587 1.00 0.00 C ATOM 457 C LYS A 35 -0.333 10.279 6.888 1.00 0.00 C ATOM 458 O LYS A 35 0.785 10.793 6.851 1.00 0.00 O ATOM 459 CB LYS A 35 -2.799 10.648 6.856 1.00 0.00 C ATOM 460 CG LYS A 35 -4.050 10.936 7.667 1.00 0.00 C ATOM 461 CD LYS A 35 -5.305 10.614 6.872 1.00 0.00 C ATOM 462 CE LYS A 35 -6.548 10.678 7.743 1.00 0.00 C ATOM 463 NZ LYS A 35 -7.792 10.463 6.952 1.00 0.00 N ATOM 0 H LYS A 35 -1.864 12.939 6.985 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.552 10.596 8.610 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.837 11.226 5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.796 9.595 6.574 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.036 10.347 8.584 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.062 11.985 7.962 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.403 11.317 6.044 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.216 9.619 6.436 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.481 9.924 8.527 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.595 11.648 8.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.617 10.514 7.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.869 11.198 6.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.759 9.527 6.501 1.00 0.00 H new ATOM 477 N VAL A 36 -0.618 9.111 6.332 1.00 0.00 N ATOM 478 CA VAL A 36 0.380 8.326 5.621 1.00 0.00 C ATOM 479 C VAL A 36 -0.270 7.590 4.452 1.00 0.00 C ATOM 480 O VAL A 36 -1.431 7.188 4.533 1.00 0.00 O ATOM 481 CB VAL A 36 1.068 7.304 6.547 1.00 0.00 C ATOM 482 CG1 VAL A 36 2.191 6.592 5.811 1.00 0.00 C ATOM 483 CG2 VAL A 36 1.595 7.979 7.806 1.00 0.00 C ATOM 0 H VAL A 36 -1.543 8.682 6.361 1.00 0.00 H new ATOM 0 HA VAL A 36 1.138 9.017 5.252 1.00 0.00 H new ATOM 0 HB VAL A 36 0.327 6.563 6.847 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.666 5.874 6.479 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.784 6.068 4.946 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.929 7.322 5.479 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.076 7.237 8.443 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.320 8.746 7.532 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.767 8.439 8.346 1.00 0.00 H new ATOM 493 N GLU A 37 0.473 7.435 3.361 1.00 0.00 N ATOM 494 CA GLU A 37 -0.046 6.767 2.171 1.00 0.00 C ATOM 495 C GLU A 37 1.093 6.103 1.398 1.00 0.00 C ATOM 496 O GLU A 37 2.088 6.742 1.078 1.00 0.00 O ATOM 497 CB GLU A 37 -0.764 7.798 1.301 1.00 0.00 C ATOM 498 CG GLU A 37 -1.680 7.193 0.259 1.00 0.00 C ATOM 499 CD GLU A 37 -2.492 8.241 -0.476 1.00 0.00 C ATOM 500 OE1 GLU A 37 -3.285 8.947 0.182 1.00 0.00 O ATOM 501 OE2 GLU A 37 -2.332 8.363 -1.709 1.00 0.00 O ATOM 0 H GLU A 37 1.435 7.762 3.275 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.751 5.988 2.461 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.347 8.458 1.944 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.020 8.417 0.800 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.086 6.628 -0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.355 6.485 0.740 1.00 0.00 H new ATOM 508 N TYR A 38 0.945 4.813 1.110 1.00 0.00 N ATOM 509 CA TYR A 38 1.975 4.069 0.383 1.00 0.00 C ATOM 510 C TYR A 38 1.449 3.505 -0.925 1.00 0.00 C ATOM 511 O TYR A 38 0.303 3.068 -1.013 1.00 0.00 O ATOM 512 CB TYR A 38 2.524 2.918 1.230 1.00 0.00 C ATOM 513 CG TYR A 38 3.556 3.333 2.252 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.231 4.191 3.291 1.00 0.00 C ATOM 515 CD2 TYR A 38 4.858 2.853 2.177 1.00 0.00 C ATOM 516 CE1 TYR A 38 4.175 4.562 4.228 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.807 3.218 3.112 1.00 0.00 C ATOM 518 CZ TYR A 38 5.461 4.073 4.135 1.00 0.00 C ATOM 519 OH TYR A 38 6.401 4.440 5.071 1.00 0.00 O ATOM 0 H TYR A 38 0.126 4.261 1.367 1.00 0.00 H new ATOM 0 HA TYR A 38 2.773 4.779 0.165 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.694 2.434 1.745 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.965 2.174 0.567 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.225 4.575 3.369 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.132 2.184 1.375 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.907 5.233 5.031 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.814 2.835 3.041 1.00 0.00 H new ATOM 0 HH TYR A 38 7.173 3.839 5.013 1.00 0.00 H new ATOM 529 N LEU A 39 2.314 3.496 -1.930 1.00 0.00 N ATOM 530 CA LEU A 39 1.969 2.956 -3.233 1.00 0.00 C ATOM 531 C LEU A 39 2.271 1.463 -3.257 1.00 0.00 C ATOM 532 O LEU A 39 3.219 1.021 -2.619 1.00 0.00 O ATOM 533 CB LEU A 39 2.749 3.675 -4.336 1.00 0.00 C ATOM 534 CG LEU A 39 2.429 3.216 -5.756 1.00 0.00 C ATOM 535 CD1 LEU A 39 0.931 3.114 -5.946 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.032 4.170 -6.774 1.00 0.00 C ATOM 0 H LEU A 39 3.265 3.859 -1.864 1.00 0.00 H new ATOM 0 HA LEU A 39 0.905 3.112 -3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.551 4.744 -4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.815 3.535 -4.157 1.00 0.00 H new ATOM 0 HG LEU A 39 2.868 2.230 -5.911 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.715 2.786 -6.963 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.523 2.393 -5.237 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.475 4.089 -5.775 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.793 3.826 -7.781 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.621 5.169 -6.625 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.114 4.200 -6.648 1.00 0.00 H new ATOM 548 N LEU A 40 1.462 0.683 -3.970 1.00 0.00 N ATOM 549 CA LEU A 40 1.676 -0.763 -4.032 1.00 0.00 C ATOM 550 C LEU A 40 1.408 -1.311 -5.430 1.00 0.00 C ATOM 551 O LEU A 40 0.412 -0.970 -6.064 1.00 0.00 O ATOM 552 CB LEU A 40 0.787 -1.498 -3.020 1.00 0.00 C ATOM 553 CG LEU A 40 1.042 -1.157 -1.550 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.395 0.161 -1.190 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.530 -2.257 -0.635 1.00 0.00 C ATOM 0 H LEU A 40 0.663 1.020 -4.506 1.00 0.00 H new ATOM 0 HA LEU A 40 2.723 -0.937 -3.783 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.255 -1.277 -3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.923 -2.571 -3.155 1.00 0.00 H new ATOM 0 HG LEU A 40 2.120 -1.070 -1.411 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.587 0.386 -0.141 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.811 0.953 -1.813 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.680 0.096 -1.356 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.725 -1.987 0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.543 -2.383 -0.782 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.040 -3.192 -0.869 1.00 0.00 H new ATOM 567 N LYS A 41 2.305 -2.177 -5.893 1.00 0.00 N ATOM 568 CA LYS A 41 2.172 -2.796 -7.205 1.00 0.00 C ATOM 569 C LYS A 41 1.206 -3.978 -7.131 1.00 0.00 C ATOM 570 O LYS A 41 1.612 -5.132 -7.276 1.00 0.00 O ATOM 571 CB LYS A 41 3.541 -3.260 -7.714 1.00 0.00 C ATOM 572 CG LYS A 41 3.517 -3.812 -9.132 1.00 0.00 C ATOM 573 CD LYS A 41 3.132 -2.743 -10.143 1.00 0.00 C ATOM 574 CE LYS A 41 3.135 -3.292 -11.561 1.00 0.00 C ATOM 575 NZ LYS A 41 2.793 -2.245 -12.564 1.00 0.00 N ATOM 0 H LYS A 41 3.135 -2.466 -5.375 1.00 0.00 H new ATOM 0 HA LYS A 41 1.773 -2.059 -7.903 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.236 -2.422 -7.673 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.926 -4.027 -7.042 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.498 -4.214 -9.383 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.809 -4.639 -9.189 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.142 -2.354 -9.904 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.828 -1.907 -10.074 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.118 -3.705 -11.788 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.420 -4.112 -11.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.492 -2.698 -13.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.020 -1.653 -12.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.628 -1.652 -12.745 1.00 0.00 H new ATOM 589 N TRP A 42 -0.069 -3.684 -6.879 1.00 0.00 N ATOM 590 CA TRP A 42 -1.089 -4.724 -6.762 1.00 0.00 C ATOM 591 C TRP A 42 -0.993 -5.710 -7.923 1.00 0.00 C ATOM 592 O TRP A 42 -0.862 -5.309 -9.080 1.00 0.00 O ATOM 593 CB TRP A 42 -2.491 -4.107 -6.715 1.00 0.00 C ATOM 594 CG TRP A 42 -2.591 -2.915 -5.812 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.481 -1.606 -6.179 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.803 -2.919 -4.393 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.618 -0.794 -5.078 1.00 0.00 N ATOM 598 CE2 TRP A 42 -2.815 -1.575 -3.971 1.00 0.00 C ATOM 599 CE3 TRP A 42 -2.986 -3.924 -3.439 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.000 -1.213 -2.640 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.170 -3.562 -2.116 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.175 -2.217 -1.728 1.00 0.00 C ATOM 0 H TRP A 42 -0.420 -2.735 -6.752 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.912 -5.262 -5.831 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.784 -3.814 -7.723 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.201 -4.864 -6.384 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.311 -1.258 -7.187 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.579 0.225 -5.085 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -2.984 -4.964 -3.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.005 -0.176 -2.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.312 -4.330 -1.370 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -3.320 -1.967 -0.687 1.00 0.00 H new ATOM 613 N LYS A 43 -1.048 -7.000 -7.604 1.00 0.00 N ATOM 614 CA LYS A 43 -0.957 -8.048 -8.616 1.00 0.00 C ATOM 615 C LYS A 43 -2.051 -7.904 -9.659 1.00 0.00 C ATOM 616 O LYS A 43 -3.192 -7.569 -9.339 1.00 0.00 O ATOM 617 CB LYS A 43 -1.032 -9.430 -7.961 1.00 0.00 C ATOM 618 CG LYS A 43 -2.330 -9.673 -7.206 1.00 0.00 C ATOM 619 CD LYS A 43 -2.350 -11.045 -6.552 1.00 0.00 C ATOM 620 CE LYS A 43 -3.651 -11.284 -5.801 1.00 0.00 C ATOM 621 NZ LYS A 43 -4.835 -11.206 -6.701 1.00 0.00 N ATOM 0 H LYS A 43 -1.155 -7.345 -6.650 1.00 0.00 H new ATOM 0 HA LYS A 43 0.005 -7.944 -9.118 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.919 -10.194 -8.730 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.194 -9.544 -7.273 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.457 -8.904 -6.444 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.172 -9.584 -7.892 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.221 -11.814 -7.313 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.509 -11.134 -5.864 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.621 -12.264 -5.325 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.751 -10.546 -5.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.468 -12.009 -6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.344 -10.315 -6.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.521 -11.239 -7.692 1.00 0.00 H new ATOM 635 N GLY A 44 -1.688 -8.147 -10.914 1.00 0.00 N ATOM 636 CA GLY A 44 -2.638 -8.022 -11.998 1.00 0.00 C ATOM 637 C GLY A 44 -2.869 -6.575 -12.372 1.00 0.00 C ATOM 638 O GLY A 44 -3.045 -6.247 -13.546 1.00 0.00 O ATOM 0 H GLY A 44 -0.750 -8.429 -11.198 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.273 -8.569 -12.867 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.584 -8.479 -11.708 1.00 0.00 H new ATOM 642 N PHE A 45 -2.866 -5.705 -11.366 1.00 0.00 N ATOM 643 CA PHE A 45 -3.073 -4.282 -11.583 1.00 0.00 C ATOM 644 C PHE A 45 -1.834 -3.638 -12.200 1.00 0.00 C ATOM 645 O PHE A 45 -0.721 -3.803 -11.698 1.00 0.00 O ATOM 646 CB PHE A 45 -3.435 -3.585 -10.265 1.00 0.00 C ATOM 647 CG PHE A 45 -4.780 -3.983 -9.706 1.00 0.00 C ATOM 648 CD1 PHE A 45 -5.180 -5.312 -9.678 1.00 0.00 C ATOM 649 CD2 PHE A 45 -5.646 -3.020 -9.209 1.00 0.00 C ATOM 650 CE1 PHE A 45 -6.413 -5.670 -9.166 1.00 0.00 C ATOM 651 CE2 PHE A 45 -6.881 -3.374 -8.697 1.00 0.00 C ATOM 652 CZ PHE A 45 -7.264 -4.700 -8.676 1.00 0.00 C ATOM 0 H PHE A 45 -2.722 -5.965 -10.390 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.902 -4.164 -12.281 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.666 -3.808 -9.525 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.423 -2.506 -10.422 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.520 -6.076 -10.061 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -5.352 -1.981 -9.222 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -6.710 -6.708 -9.149 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.545 -2.614 -8.314 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.228 -4.978 -8.277 1.00 0.00 H new ATOM 662 N SER A 46 -2.034 -2.906 -13.294 1.00 0.00 N ATOM 663 CA SER A 46 -0.934 -2.238 -13.986 1.00 0.00 C ATOM 664 C SER A 46 -0.381 -1.080 -13.159 1.00 0.00 C ATOM 665 O SER A 46 -0.676 -0.954 -11.970 1.00 0.00 O ATOM 666 CB SER A 46 -1.397 -1.728 -15.351 1.00 0.00 C ATOM 667 OG SER A 46 -1.839 -2.794 -16.172 1.00 0.00 O ATOM 0 H SER A 46 -2.949 -2.760 -13.721 1.00 0.00 H new ATOM 0 HA SER A 46 -0.137 -2.968 -14.127 1.00 0.00 H new ATOM 0 HB2 SER A 46 -2.205 -1.008 -15.219 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.579 -1.202 -15.843 1.00 0.00 H new ATOM 0 HG SER A 46 -2.131 -2.440 -17.038 1.00 0.00 H new ATOM 673 N ASP A 47 0.424 -0.235 -13.801 1.00 0.00 N ATOM 674 CA ASP A 47 1.023 0.915 -13.129 1.00 0.00 C ATOM 675 C ASP A 47 -0.046 1.914 -12.699 1.00 0.00 C ATOM 676 O ASP A 47 -0.099 2.320 -11.537 1.00 0.00 O ATOM 677 CB ASP A 47 2.034 1.599 -14.051 1.00 0.00 C ATOM 678 CG ASP A 47 3.170 0.679 -14.449 1.00 0.00 C ATOM 679 OD1 ASP A 47 3.895 0.207 -13.549 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.334 0.429 -15.663 1.00 0.00 O ATOM 0 H ASP A 47 0.676 -0.326 -14.785 1.00 0.00 H new ATOM 0 HA ASP A 47 1.537 0.556 -12.238 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.524 1.950 -14.948 1.00 0.00 H new ATOM 0 HB3 ASP A 47 2.441 2.478 -13.551 1.00 0.00 H new ATOM 685 N GLU A 48 -0.896 2.303 -13.643 1.00 0.00 N ATOM 686 CA GLU A 48 -1.966 3.250 -13.367 1.00 0.00 C ATOM 687 C GLU A 48 -2.989 2.647 -12.411 1.00 0.00 C ATOM 688 O GLU A 48 -3.515 3.332 -11.533 1.00 0.00 O ATOM 689 CB GLU A 48 -2.645 3.666 -14.672 1.00 0.00 C ATOM 690 CG GLU A 48 -1.701 4.328 -15.666 1.00 0.00 C ATOM 691 CD GLU A 48 -2.399 4.737 -16.949 1.00 0.00 C ATOM 692 OE1 GLU A 48 -3.342 5.552 -16.878 1.00 0.00 O ATOM 693 OE2 GLU A 48 -2.000 4.243 -18.024 1.00 0.00 O ATOM 0 H GLU A 48 -0.863 1.975 -14.608 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.533 4.131 -12.893 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.090 2.786 -15.137 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.460 4.353 -14.445 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.252 5.208 -15.205 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.888 3.642 -15.902 1.00 0.00 H new ATOM 700 N ASP A 49 -3.267 1.359 -12.591 1.00 0.00 N ATOM 701 CA ASP A 49 -4.225 0.650 -11.754 1.00 0.00 C ATOM 702 C ASP A 49 -3.866 0.764 -10.276 1.00 0.00 C ATOM 703 O ASP A 49 -4.748 0.824 -9.419 1.00 0.00 O ATOM 704 CB ASP A 49 -4.281 -0.821 -12.162 1.00 0.00 C ATOM 705 CG ASP A 49 -4.801 -1.011 -13.574 1.00 0.00 C ATOM 706 OD1 ASP A 49 -4.180 -0.471 -14.513 1.00 0.00 O ATOM 707 OD2 ASP A 49 -5.829 -1.701 -13.739 1.00 0.00 O ATOM 0 H ASP A 49 -2.838 0.783 -13.315 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.203 1.108 -11.899 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.284 -1.255 -12.084 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.921 -1.364 -11.466 1.00 0.00 H new ATOM 712 N ASN A 50 -2.567 0.783 -9.985 1.00 0.00 N ATOM 713 CA ASN A 50 -2.092 0.880 -8.608 1.00 0.00 C ATOM 714 C ASN A 50 -2.753 2.040 -7.873 1.00 0.00 C ATOM 715 O ASN A 50 -2.979 3.107 -8.445 1.00 0.00 O ATOM 716 CB ASN A 50 -0.572 1.055 -8.573 1.00 0.00 C ATOM 717 CG ASN A 50 0.166 -0.117 -9.190 1.00 0.00 C ATOM 718 OD1 ASN A 50 -0.048 -1.269 -8.813 1.00 0.00 O ATOM 719 ND2 ASN A 50 1.051 0.175 -10.136 1.00 0.00 N ATOM 0 H ASN A 50 -1.826 0.733 -10.684 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.361 -0.049 -8.105 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.303 1.968 -9.104 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.248 1.180 -7.540 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.586 -0.570 -10.582 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.196 1.145 -10.417 1.00 0.00 H new ATOM 726 N THR A 51 -3.055 1.821 -6.597 1.00 0.00 N ATOM 727 CA THR A 51 -3.681 2.845 -5.772 1.00 0.00 C ATOM 728 C THR A 51 -3.047 2.885 -4.387 1.00 0.00 C ATOM 729 O THR A 51 -2.875 1.853 -3.737 1.00 0.00 O ATOM 730 CB THR A 51 -5.200 2.611 -5.627 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.789 3.684 -4.881 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.489 1.289 -4.929 1.00 0.00 C ATOM 0 H THR A 51 -2.875 0.942 -6.112 1.00 0.00 H new ATOM 0 HA THR A 51 -3.522 3.799 -6.275 1.00 0.00 H new ATOM 0 HB THR A 51 -5.633 2.575 -6.627 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.753 3.531 -4.794 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.567 1.152 -4.841 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.065 0.470 -5.510 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.042 1.297 -3.935 1.00 0.00 H new ATOM 740 N TRP A 52 -2.695 4.085 -3.944 1.00 0.00 N ATOM 741 CA TRP A 52 -2.078 4.269 -2.643 1.00 0.00 C ATOM 742 C TRP A 52 -3.104 4.071 -1.537 1.00 0.00 C ATOM 743 O TRP A 52 -4.262 4.464 -1.676 1.00 0.00 O ATOM 744 CB TRP A 52 -1.470 5.661 -2.533 1.00 0.00 C ATOM 745 CG TRP A 52 -0.576 6.028 -3.679 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.883 6.033 -5.011 1.00 0.00 C ATOM 747 CD2 TRP A 52 0.785 6.437 -3.582 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.213 6.421 -5.744 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.248 6.678 -4.887 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.654 6.625 -2.510 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.550 7.096 -5.147 1.00 0.00 C ATOM 752 CZ3 TRP A 52 2.941 7.037 -2.766 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.382 7.271 -4.075 1.00 0.00 C ATOM 0 H TRP A 52 -2.828 4.948 -4.472 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.287 3.527 -2.533 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.274 6.393 -2.464 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.900 5.725 -1.606 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.845 5.771 -5.426 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.249 6.504 -6.760 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.323 6.451 -1.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.890 7.275 -6.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.624 7.183 -1.943 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.398 7.596 -4.241 1.00 0.00 H new ATOM 764 N GLU A 53 -2.677 3.466 -0.439 1.00 0.00 N ATOM 765 CA GLU A 53 -3.565 3.225 0.689 1.00 0.00 C ATOM 766 C GLU A 53 -2.870 3.586 1.996 1.00 0.00 C ATOM 767 O GLU A 53 -1.683 3.312 2.170 1.00 0.00 O ATOM 768 CB GLU A 53 -4.014 1.763 0.714 1.00 0.00 C ATOM 769 CG GLU A 53 -4.762 1.331 -0.539 1.00 0.00 C ATOM 770 CD GLU A 53 -6.062 2.089 -0.745 1.00 0.00 C ATOM 771 OE1 GLU A 53 -6.398 2.941 0.103 1.00 0.00 O ATOM 772 OE2 GLU A 53 -6.746 1.825 -1.756 1.00 0.00 O ATOM 0 H GLU A 53 -1.722 3.133 -0.305 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.446 3.856 0.576 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.139 1.126 0.842 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.654 1.604 1.582 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.120 1.479 -1.408 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.976 0.264 -0.478 1.00 0.00 H new ATOM 779 N PRO A 54 -3.600 4.213 2.937 1.00 0.00 N ATOM 780 CA PRO A 54 -3.041 4.612 4.227 1.00 0.00 C ATOM 781 C PRO A 54 -2.306 3.463 4.905 1.00 0.00 C ATOM 782 O PRO A 54 -2.818 2.346 4.989 1.00 0.00 O ATOM 783 CB PRO A 54 -4.267 5.043 5.051 1.00 0.00 C ATOM 784 CG PRO A 54 -5.458 4.611 4.256 1.00 0.00 C ATOM 785 CD PRO A 54 -5.015 4.583 2.824 1.00 0.00 C ATOM 0 HA PRO A 54 -2.301 5.406 4.123 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.262 4.575 6.035 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.273 6.121 5.211 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.804 3.628 4.576 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -6.290 5.302 4.393 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.579 3.857 2.239 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.144 5.551 2.340 1.00 0.00 H new ATOM 793 N GLU A 55 -1.094 3.748 5.370 1.00 0.00 N ATOM 794 CA GLU A 55 -0.261 2.750 6.029 1.00 0.00 C ATOM 795 C GLU A 55 -1.025 2.026 7.136 1.00 0.00 C ATOM 796 O GLU A 55 -0.738 0.869 7.444 1.00 0.00 O ATOM 797 CB GLU A 55 0.996 3.414 6.597 1.00 0.00 C ATOM 798 CG GLU A 55 1.956 2.443 7.263 1.00 0.00 C ATOM 799 CD GLU A 55 2.438 1.360 6.318 1.00 0.00 C ATOM 800 OE1 GLU A 55 3.054 1.703 5.287 1.00 0.00 O ATOM 801 OE2 GLU A 55 2.202 0.169 6.610 1.00 0.00 O ATOM 0 H GLU A 55 -0.664 4.671 5.301 1.00 0.00 H new ATOM 0 HA GLU A 55 0.028 2.006 5.286 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.518 3.931 5.792 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.699 4.172 7.322 1.00 0.00 H new ATOM 0 HG2 GLU A 55 2.815 2.993 7.648 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.464 1.981 8.119 1.00 0.00 H new ATOM 808 N GLU A 56 -1.996 2.714 7.730 1.00 0.00 N ATOM 809 CA GLU A 56 -2.798 2.132 8.804 1.00 0.00 C ATOM 810 C GLU A 56 -3.442 0.819 8.363 1.00 0.00 C ATOM 811 O GLU A 56 -3.330 -0.197 9.050 1.00 0.00 O ATOM 812 CB GLU A 56 -3.880 3.116 9.250 1.00 0.00 C ATOM 813 CG GLU A 56 -3.329 4.446 9.734 1.00 0.00 C ATOM 814 CD GLU A 56 -4.419 5.397 10.189 1.00 0.00 C ATOM 815 OE1 GLU A 56 -5.298 5.731 9.366 1.00 0.00 O ATOM 816 OE2 GLU A 56 -4.394 5.808 11.368 1.00 0.00 O ATOM 0 H GLU A 56 -2.247 3.672 7.487 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.133 1.923 9.642 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.562 3.295 8.418 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.465 2.662 10.050 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.638 4.270 10.558 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.757 4.912 8.932 1.00 0.00 H new ATOM 823 N ASN A 57 -4.114 0.843 7.215 1.00 0.00 N ATOM 824 CA ASN A 57 -4.772 -0.348 6.687 1.00 0.00 C ATOM 825 C ASN A 57 -3.755 -1.365 6.181 1.00 0.00 C ATOM 826 O ASN A 57 -3.953 -2.573 6.314 1.00 0.00 O ATOM 827 CB ASN A 57 -5.733 0.023 5.555 1.00 0.00 C ATOM 828 CG ASN A 57 -6.865 0.916 6.026 1.00 0.00 C ATOM 829 OD1 ASN A 57 -7.627 0.553 6.921 1.00 0.00 O ATOM 830 ND2 ASN A 57 -6.984 2.091 5.419 1.00 0.00 N ATOM 0 H ASN A 57 -4.217 1.674 6.633 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.336 -0.798 7.504 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.180 0.529 4.764 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.148 -0.887 5.122 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.729 2.732 5.691 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.330 2.352 4.681 1.00 0.00 H new ATOM 837 N LEU A 58 -2.674 -0.866 5.587 1.00 0.00 N ATOM 838 CA LEU A 58 -1.631 -1.729 5.042 1.00 0.00 C ATOM 839 C LEU A 58 -1.152 -2.739 6.078 1.00 0.00 C ATOM 840 O LEU A 58 -0.980 -2.410 7.252 1.00 0.00 O ATOM 841 CB LEU A 58 -0.443 -0.895 4.554 1.00 0.00 C ATOM 842 CG LEU A 58 -0.797 0.314 3.684 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.463 0.930 3.101 1.00 0.00 C ATOM 844 CD2 LEU A 58 -1.759 -0.069 2.573 1.00 0.00 C ATOM 0 H LEU A 58 -2.498 0.132 5.471 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.061 -2.271 4.200 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.113 -0.544 5.423 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.226 -1.544 3.988 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.292 1.050 4.317 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.197 1.789 2.485 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.118 1.253 3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.980 0.191 2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.991 0.811 1.973 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -1.300 -0.829 1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.677 -0.464 3.007 1.00 0.00 H new ATOM 856 N ASP A 59 -0.933 -3.968 5.628 1.00 0.00 N ATOM 857 CA ASP A 59 -0.469 -5.036 6.501 1.00 0.00 C ATOM 858 C ASP A 59 0.723 -5.743 5.863 1.00 0.00 C ATOM 859 O ASP A 59 0.720 -6.960 5.679 1.00 0.00 O ATOM 860 CB ASP A 59 -1.600 -6.033 6.768 1.00 0.00 C ATOM 861 CG ASP A 59 -1.298 -6.973 7.921 1.00 0.00 C ATOM 862 OD1 ASP A 59 -0.297 -7.716 7.839 1.00 0.00 O ATOM 863 OD2 ASP A 59 -2.066 -6.969 8.905 1.00 0.00 O ATOM 0 H ASP A 59 -1.071 -4.250 4.657 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.157 -4.606 7.453 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.517 -5.485 6.983 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.782 -6.618 5.867 1.00 0.00 H new ATOM 868 N CYS A 60 1.739 -4.960 5.515 1.00 0.00 N ATOM 869 CA CYS A 60 2.939 -5.496 4.886 1.00 0.00 C ATOM 870 C CYS A 60 4.188 -4.772 5.389 1.00 0.00 C ATOM 871 O CYS A 60 4.941 -4.200 4.600 1.00 0.00 O ATOM 872 CB CYS A 60 2.841 -5.367 3.364 1.00 0.00 C ATOM 873 SG CYS A 60 1.396 -6.180 2.645 1.00 0.00 S ATOM 0 H CYS A 60 1.754 -3.950 5.659 1.00 0.00 H new ATOM 0 HA CYS A 60 3.019 -6.550 5.152 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.818 -4.310 3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.741 -5.787 2.916 1.00 0.00 H new ATOM 0 HG CYS A 60 1.401 -6.013 1.356 1.00 0.00 H new ATOM 879 N PRO A 61 4.428 -4.786 6.715 1.00 0.00 N ATOM 880 CA PRO A 61 5.594 -4.127 7.312 1.00 0.00 C ATOM 881 C PRO A 61 6.895 -4.561 6.650 1.00 0.00 C ATOM 882 O PRO A 61 7.800 -3.752 6.448 1.00 0.00 O ATOM 883 CB PRO A 61 5.557 -4.587 8.772 1.00 0.00 C ATOM 884 CG PRO A 61 4.128 -4.910 9.030 1.00 0.00 C ATOM 885 CD PRO A 61 3.586 -5.445 7.734 1.00 0.00 C ATOM 0 HA PRO A 61 5.557 -3.044 7.195 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.194 -5.457 8.929 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.914 -3.805 9.443 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.032 -5.647 9.827 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.578 -4.024 9.347 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.667 -6.531 7.682 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.532 -5.198 7.606 1.00 0.00 H new ATOM 893 N ASP A 62 6.978 -5.845 6.313 1.00 0.00 N ATOM 894 CA ASP A 62 8.166 -6.390 5.669 1.00 0.00 C ATOM 895 C ASP A 62 8.415 -5.701 4.332 1.00 0.00 C ATOM 896 O ASP A 62 9.543 -5.316 4.025 1.00 0.00 O ATOM 897 CB ASP A 62 8.016 -7.899 5.464 1.00 0.00 C ATOM 898 CG ASP A 62 9.257 -8.537 4.865 1.00 0.00 C ATOM 899 OD1 ASP A 62 10.259 -7.820 4.659 1.00 0.00 O ATOM 900 OD2 ASP A 62 9.228 -9.760 4.608 1.00 0.00 O ATOM 0 H ASP A 62 6.236 -6.526 6.476 1.00 0.00 H new ATOM 0 HA ASP A 62 9.022 -6.207 6.318 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.796 -8.371 6.422 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.164 -8.090 4.812 1.00 0.00 H new ATOM 905 N LEU A 63 7.355 -5.539 3.543 1.00 0.00 N ATOM 906 CA LEU A 63 7.472 -4.889 2.245 1.00 0.00 C ATOM 907 C LEU A 63 7.901 -3.440 2.415 1.00 0.00 C ATOM 908 O LEU A 63 8.722 -2.934 1.649 1.00 0.00 O ATOM 909 CB LEU A 63 6.150 -4.958 1.479 1.00 0.00 C ATOM 910 CG LEU A 63 5.627 -6.370 1.198 1.00 0.00 C ATOM 911 CD1 LEU A 63 4.404 -6.306 0.302 1.00 0.00 C ATOM 912 CD2 LEU A 63 6.709 -7.235 0.563 1.00 0.00 C ATOM 0 H LEU A 63 6.412 -5.848 3.780 1.00 0.00 H new ATOM 0 HA LEU A 63 8.232 -5.418 1.669 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.393 -4.414 2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.273 -4.438 0.529 1.00 0.00 H new ATOM 0 HG LEU A 63 5.344 -6.826 2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.041 -7.316 0.109 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.622 -5.727 0.794 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.669 -5.829 -0.642 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.313 -8.233 0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.028 -6.786 -0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.561 -7.306 1.239 1.00 0.00 H new ATOM 924 N ILE A 64 7.350 -2.779 3.429 1.00 0.00 N ATOM 925 CA ILE A 64 7.692 -1.391 3.702 1.00 0.00 C ATOM 926 C ILE A 64 9.197 -1.258 3.871 1.00 0.00 C ATOM 927 O ILE A 64 9.835 -0.432 3.221 1.00 0.00 O ATOM 928 CB ILE A 64 6.989 -0.872 4.973 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.473 -1.063 4.865 1.00 0.00 C ATOM 930 CG2 ILE A 64 7.331 0.593 5.209 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.846 -0.338 3.692 1.00 0.00 C ATOM 0 H ILE A 64 6.668 -3.182 4.071 1.00 0.00 H new ATOM 0 HA ILE A 64 7.354 -0.792 2.857 1.00 0.00 H new ATOM 0 HB ILE A 64 7.346 -1.450 5.826 1.00 0.00 H new ATOM 0 HG12 ILE A 64 5.256 -2.128 4.780 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.006 -0.715 5.786 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.827 0.944 6.110 1.00 0.00 H new ATOM 0 HG22 ILE A 64 8.409 0.700 5.331 1.00 0.00 H new ATOM 0 HG23 ILE A 64 7.002 1.185 4.355 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.772 -0.522 3.683 1.00 0.00 H new ATOM 0 HD12 ILE A 64 5.031 0.732 3.785 1.00 0.00 H new ATOM 0 HD13 ILE A 64 5.284 -0.702 2.763 1.00 0.00 H new ATOM 943 N ALA A 65 9.760 -2.097 4.734 1.00 0.00 N ATOM 944 CA ALA A 65 11.194 -2.095 4.978 1.00 0.00 C ATOM 945 C ALA A 65 11.953 -2.324 3.678 1.00 0.00 C ATOM 946 O ALA A 65 12.983 -1.698 3.430 1.00 0.00 O ATOM 947 CB ALA A 65 11.558 -3.159 6.004 1.00 0.00 C ATOM 0 H ALA A 65 9.242 -2.788 5.276 1.00 0.00 H new ATOM 0 HA ALA A 65 11.478 -1.121 5.376 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.634 -3.145 6.176 1.00 0.00 H new ATOM 0 HB2 ALA A 65 11.038 -2.955 6.940 1.00 0.00 H new ATOM 0 HB3 ALA A 65 11.263 -4.140 5.631 1.00 0.00 H new ATOM 953 N GLU A 66 11.426 -3.220 2.846 1.00 0.00 N ATOM 954 CA GLU A 66 12.041 -3.528 1.561 1.00 0.00 C ATOM 955 C GLU A 66 12.186 -2.263 0.723 1.00 0.00 C ATOM 956 O GLU A 66 13.212 -2.044 0.080 1.00 0.00 O ATOM 957 CB GLU A 66 11.209 -4.572 0.808 1.00 0.00 C ATOM 958 CG GLU A 66 11.181 -5.929 1.492 1.00 0.00 C ATOM 959 CD GLU A 66 10.340 -6.945 0.743 1.00 0.00 C ATOM 960 OE1 GLU A 66 9.775 -6.590 -0.313 1.00 0.00 O ATOM 961 OE2 GLU A 66 10.244 -8.098 1.215 1.00 0.00 O ATOM 0 H GLU A 66 10.573 -3.745 3.041 1.00 0.00 H new ATOM 0 HA GLU A 66 13.034 -3.939 1.743 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.188 -4.205 0.703 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.611 -4.689 -0.198 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.200 -6.305 1.586 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.790 -5.814 2.503 1.00 0.00 H new ATOM 968 N PHE A 67 11.150 -1.431 0.744 1.00 0.00 N ATOM 969 CA PHE A 67 11.149 -0.179 -0.003 1.00 0.00 C ATOM 970 C PHE A 67 12.244 0.771 0.491 1.00 0.00 C ATOM 971 O PHE A 67 13.042 1.270 -0.303 1.00 0.00 O ATOM 972 CB PHE A 67 9.773 0.476 0.112 1.00 0.00 C ATOM 973 CG PHE A 67 9.754 1.946 -0.185 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.030 2.427 -1.454 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.458 2.846 0.819 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.009 3.784 -1.710 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.436 4.199 0.577 1.00 0.00 C ATOM 978 CZ PHE A 67 9.712 4.675 -0.692 1.00 0.00 C ATOM 0 H PHE A 67 10.296 -1.603 1.274 1.00 0.00 H new ATOM 0 HA PHE A 67 11.361 -0.398 -1.050 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.087 -0.028 -0.569 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.393 0.318 1.121 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.264 1.735 -2.250 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.240 2.481 1.812 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.224 4.150 -2.703 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.204 4.888 1.375 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.696 5.737 -0.888 1.00 0.00 H new ATOM 988 N LEU A 68 12.275 1.028 1.801 1.00 0.00 N ATOM 989 CA LEU A 68 13.267 1.923 2.384 1.00 0.00 C ATOM 990 C LEU A 68 14.687 1.480 2.061 1.00 0.00 C ATOM 991 O LEU A 68 15.574 2.317 1.891 1.00 0.00 O ATOM 992 CB LEU A 68 13.065 2.014 3.895 1.00 0.00 C ATOM 993 CG LEU A 68 11.846 2.830 4.329 1.00 0.00 C ATOM 994 CD1 LEU A 68 12.011 4.286 3.937 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.576 2.267 3.730 1.00 0.00 C ATOM 0 H LEU A 68 11.623 0.627 2.475 1.00 0.00 H new ATOM 0 HA LEU A 68 13.127 2.910 1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.972 1.005 4.297 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.957 2.453 4.341 1.00 0.00 H new ATOM 0 HG LEU A 68 11.769 2.767 5.414 1.00 0.00 H new ATOM 0 HD11 LEU A 68 11.134 4.850 4.254 1.00 0.00 H new ATOM 0 HD12 LEU A 68 12.899 4.694 4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 68 12.119 4.361 2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.724 2.865 4.054 1.00 0.00 H new ATOM 0 HD22 LEU A 68 10.644 2.292 2.642 1.00 0.00 H new ATOM 0 HD23 LEU A 68 10.443 1.237 4.061 1.00 0.00 H new ATOM 1007 N GLN A 69 14.902 0.169 1.966 1.00 0.00 N ATOM 1008 CA GLN A 69 16.225 -0.354 1.647 1.00 0.00 C ATOM 1009 C GLN A 69 16.772 0.350 0.414 1.00 0.00 C ATOM 1010 O GLN A 69 17.965 0.648 0.335 1.00 0.00 O ATOM 1011 CB GLN A 69 16.177 -1.867 1.415 1.00 0.00 C ATOM 1012 CG GLN A 69 15.834 -2.664 2.663 1.00 0.00 C ATOM 1013 CD GLN A 69 15.851 -4.161 2.420 1.00 0.00 C ATOM 1014 OE1 GLN A 69 16.872 -4.727 2.030 1.00 0.00 O ATOM 1015 NE2 GLN A 69 14.717 -4.811 2.654 1.00 0.00 N ATOM 0 H GLN A 69 14.184 -0.542 2.104 1.00 0.00 H new ATOM 0 HA GLN A 69 16.885 -0.164 2.494 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.440 -2.084 0.642 1.00 0.00 H new ATOM 0 HB3 GLN A 69 17.144 -2.199 1.037 1.00 0.00 H new ATOM 0 HG2 GLN A 69 16.544 -2.419 3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 69 14.847 -2.368 3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 69 13.894 -4.302 2.977 1.00 0.00 H new ATOM 0 HE22 GLN A 69 14.669 -5.820 2.511 1.00 0.00 H new ATOM 1024 N SER A 70 15.885 0.639 -0.536 1.00 0.00 N ATOM 1025 CA SER A 70 16.278 1.341 -1.749 1.00 0.00 C ATOM 1026 C SER A 70 16.885 2.686 -1.375 1.00 0.00 C ATOM 1027 O SER A 70 17.977 3.034 -1.821 1.00 0.00 O ATOM 1028 CB SER A 70 15.075 1.542 -2.673 1.00 0.00 C ATOM 1029 OG SER A 70 15.456 2.209 -3.865 1.00 0.00 O ATOM 0 H SER A 70 14.895 0.398 -0.487 1.00 0.00 H new ATOM 0 HA SER A 70 17.016 0.743 -2.283 1.00 0.00 H new ATOM 0 HB2 SER A 70 14.634 0.576 -2.918 1.00 0.00 H new ATOM 0 HB3 SER A 70 14.308 2.120 -2.157 1.00 0.00 H new ATOM 0 HG SER A 70 14.671 2.325 -4.440 1.00 0.00 H new ATOM 1035 N GLN A 71 16.179 3.422 -0.518 1.00 0.00 N ATOM 1036 CA GLN A 71 16.661 4.712 -0.046 1.00 0.00 C ATOM 1037 C GLN A 71 17.510 4.509 1.204 1.00 0.00 C ATOM 1038 O GLN A 71 17.319 5.182 2.219 1.00 0.00 O ATOM 1039 CB GLN A 71 15.491 5.649 0.252 1.00 0.00 C ATOM 1040 CG GLN A 71 14.661 5.985 -0.975 1.00 0.00 C ATOM 1041 CD GLN A 71 13.535 6.949 -0.669 1.00 0.00 C ATOM 1042 OE1 GLN A 71 13.766 8.068 -0.210 1.00 0.00 O ATOM 1043 NE2 GLN A 71 12.306 6.521 -0.926 1.00 0.00 N ATOM 0 H GLN A 71 15.274 3.145 -0.139 1.00 0.00 H new ATOM 0 HA GLN A 71 17.270 5.170 -0.825 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.848 5.188 1.002 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.876 6.572 0.686 1.00 0.00 H new ATOM 0 HG2 GLN A 71 15.307 6.417 -1.739 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.246 5.067 -1.391 1.00 0.00 H new ATOM 0 HE21 GLN A 71 12.161 5.586 -1.306 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.506 7.127 -0.743 1.00 0.00 H new ATOM 1270 N GLN B 5 1.652 -11.307 4.156 1.00 0.00 N ATOM 1271 CA GLN B 5 1.433 -9.860 4.151 1.00 0.00 C ATOM 1272 C GLN B 5 0.439 -9.440 3.069 1.00 0.00 C ATOM 1273 O GLN B 5 0.565 -9.828 1.908 1.00 0.00 O ATOM 1274 CB GLN B 5 2.756 -9.111 3.961 1.00 0.00 C ATOM 1275 CG GLN B 5 3.660 -9.115 5.187 1.00 0.00 C ATOM 1276 CD GLN B 5 4.180 -10.494 5.552 1.00 0.00 C ATOM 1277 OE1 GLN B 5 3.419 -11.380 5.941 1.00 0.00 O ATOM 1278 NE2 GLN B 5 5.489 -10.680 5.429 1.00 0.00 N ATOM 0 HA GLN B 5 1.009 -9.597 5.120 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.295 -9.556 3.125 1.00 0.00 H new ATOM 0 HB3 GLN B 5 2.539 -8.078 3.687 1.00 0.00 H new ATOM 0 HG2 GLN B 5 4.506 -8.452 5.007 1.00 0.00 H new ATOM 0 HG3 GLN B 5 3.110 -8.706 6.035 1.00 0.00 H new ATOM 0 HE21 GLN B 5 6.084 -9.918 5.103 1.00 0.00 H new ATOM 0 HE22 GLN B 5 5.900 -11.585 5.661 1.00 0.00 H new ATOM 1287 N THR B 6 -0.542 -8.630 3.467 1.00 0.00 N ATOM 1288 CA THR B 6 -1.563 -8.133 2.547 1.00 0.00 C ATOM 1289 C THR B 6 -2.123 -6.799 3.031 1.00 0.00 C ATOM 1290 O THR B 6 -2.751 -6.727 4.086 1.00 0.00 O ATOM 1291 CB THR B 6 -2.732 -9.129 2.395 1.00 0.00 C ATOM 1292 OG1 THR B 6 -3.256 -9.468 3.685 1.00 0.00 O ATOM 1293 CG2 THR B 6 -2.292 -10.394 1.672 1.00 0.00 C ATOM 0 H THR B 6 -0.651 -8.303 4.427 1.00 0.00 H new ATOM 0 HA THR B 6 -1.077 -8.006 1.579 1.00 0.00 H new ATOM 0 HB THR B 6 -3.507 -8.648 1.799 1.00 0.00 H new ATOM 0 HG1 THR B 6 -3.234 -8.678 4.265 1.00 0.00 H new ATOM 0 HG21 THR B 6 -3.139 -11.074 1.581 1.00 0.00 H new ATOM 0 HG22 THR B 6 -1.926 -10.136 0.678 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.496 -10.878 2.238 1.00 0.00 H new ATOM 1301 N ALA B 7 -1.893 -5.745 2.252 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.376 -4.413 2.603 1.00 0.00 C ATOM 1303 C ALA B 7 -3.887 -4.312 2.455 1.00 0.00 C ATOM 1304 O ALA B 7 -4.490 -3.303 2.825 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.694 -3.361 1.746 1.00 0.00 C ATOM 0 H ALA B 7 -1.375 -5.788 1.374 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.129 -4.235 3.650 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -2.064 -2.373 2.019 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.617 -3.402 1.908 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.911 -3.552 0.695 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.493 -5.359 1.903 1.00 0.00 N ATOM 1312 CA ARG B 8 -5.936 -5.392 1.696 1.00 0.00 C ATOM 1313 C ARG B 8 -6.365 -4.339 0.673 1.00 0.00 C ATOM 1314 O ARG B 8 -6.066 -4.469 -0.514 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.678 -5.207 3.024 1.00 0.00 C ATOM 1316 CG ARG B 8 -6.458 -6.352 3.999 1.00 0.00 C ATOM 1317 CD ARG B 8 -7.246 -6.158 5.283 1.00 0.00 C ATOM 1318 NE ARG B 8 -6.799 -4.985 6.030 1.00 0.00 N ATOM 1319 CZ ARG B 8 -7.317 -4.614 7.197 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -8.301 -5.316 7.743 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -6.851 -3.540 7.820 1.00 0.00 N ATOM 0 H ARG B 8 -4.005 -6.198 1.590 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.201 -6.371 1.296 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.352 -4.276 3.488 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.745 -5.108 2.825 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.753 -7.291 3.530 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.396 -6.432 4.232 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.305 -6.054 5.046 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -7.145 -7.045 5.908 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.048 -4.419 5.635 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.662 -6.143 7.268 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.696 -5.029 8.638 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.094 -2.997 7.404 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -7.249 -3.257 8.715 1.00 0.00 H new