USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 279 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 37 GLN : amide:sc= -10.6! C(o=-12!,f=-20!) USER MOD Set 1.2: A 51 THR OG1 : rot -164:sc= -1.76! USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 153:sc= -0.838 (180deg=-1.68) USER MOD Single : A 7 THR OG1 : rot -150:sc= 0 USER MOD Single : A 9 TYR OH : rot 30:sc= -1.04 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.387! USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.197) USER MOD Single : A 26 THR OG1 : rot 94:sc= 1.12 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc=-0.00304 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -127:sc= 0.174! USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 -0.460 -24.142 9.044 1.00 0.00 N ATOM 35 CA ILE A 3 -1.453 -23.233 8.486 1.00 0.00 C ATOM 36 C ILE A 3 -1.201 -23.029 6.994 1.00 0.00 C ATOM 37 O ILE A 3 -0.084 -22.721 6.581 1.00 0.00 O ATOM 38 CB ILE A 3 -1.396 -21.886 9.219 1.00 0.00 C ATOM 39 CG1 ILE A 3 -1.768 -20.752 8.261 1.00 0.00 C ATOM 40 CG2 ILE A 3 0.018 -21.655 9.752 1.00 0.00 C ATOM 41 CD1 ILE A 3 -1.893 -19.443 9.043 1.00 0.00 C ATOM 0 HA ILE A 3 -2.444 -23.668 8.617 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.104 -21.902 10.048 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.009 -20.653 7.485 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.709 -20.979 7.759 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.059 -20.698 10.273 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.282 -22.456 10.443 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.723 -21.646 8.921 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.158 -18.635 8.361 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.668 -19.545 9.802 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.942 -19.214 9.524 1.00 0.00 H new ATOM 53 N LYS A 4 -2.245 -23.210 6.190 1.00 0.00 N ATOM 54 CA LYS A 4 -2.118 -23.048 4.746 1.00 0.00 C ATOM 55 C LYS A 4 -2.951 -21.869 4.256 1.00 0.00 C ATOM 56 O LYS A 4 -4.123 -21.734 4.607 1.00 0.00 O ATOM 57 CB LYS A 4 -2.572 -24.326 4.037 1.00 0.00 C ATOM 58 CG LYS A 4 -4.099 -24.344 3.944 1.00 0.00 C ATOM 59 CD LYS A 4 -4.568 -25.750 3.565 1.00 0.00 C ATOM 60 CE LYS A 4 -6.083 -25.853 3.754 1.00 0.00 C ATOM 61 NZ LYS A 4 -6.536 -27.228 3.396 1.00 0.00 N ATOM 0 H LYS A 4 -3.179 -23.466 6.510 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.071 -22.853 4.515 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.136 -24.375 3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.220 -25.202 4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.536 -24.048 4.898 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.438 -23.623 3.200 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.305 -25.965 2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.063 -26.492 4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.347 -25.629 4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.589 -25.117 3.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.566 -27.299 3.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.296 -27.425 2.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.062 -27.921 4.010 1.00 0.00 H new ATOM 75 N LYS A 5 -2.339 -21.022 3.434 1.00 0.00 N ATOM 76 CA LYS A 5 -3.033 -19.861 2.892 1.00 0.00 C ATOM 77 C LYS A 5 -3.052 -19.922 1.370 1.00 0.00 C ATOM 78 O LYS A 5 -2.040 -19.666 0.716 1.00 0.00 O ATOM 79 CB LYS A 5 -2.339 -18.574 3.343 1.00 0.00 C ATOM 80 CG LYS A 5 -2.206 -18.568 4.866 1.00 0.00 C ATOM 81 CD LYS A 5 -3.492 -18.021 5.489 1.00 0.00 C ATOM 82 CE LYS A 5 -3.291 -16.551 5.867 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.298 -16.455 6.973 1.00 0.00 N ATOM 0 H LYS A 5 -1.370 -21.117 3.131 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.058 -19.866 3.263 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.354 -18.499 2.882 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.911 -17.706 3.015 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.015 -19.578 5.229 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.355 -17.955 5.165 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.319 -18.117 4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.756 -18.602 6.373 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.944 -15.986 5.002 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.239 -16.111 6.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.821 -15.531 6.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.785 -16.553 7.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.593 -17.213 6.873 1.00 0.00 H new ATOM 97 N ASP A 6 -4.206 -20.267 0.810 1.00 0.00 N ATOM 98 CA ASP A 6 -4.342 -20.364 -0.636 1.00 0.00 C ATOM 99 C ASP A 6 -5.112 -19.172 -1.189 1.00 0.00 C ATOM 100 O ASP A 6 -6.125 -18.757 -0.627 1.00 0.00 O ATOM 101 CB ASP A 6 -5.074 -21.659 -1.000 1.00 0.00 C ATOM 102 CG ASP A 6 -6.560 -21.522 -0.684 1.00 0.00 C ATOM 103 OD1 ASP A 6 -7.273 -20.976 -1.510 1.00 0.00 O ATOM 104 OD2 ASP A 6 -6.963 -21.966 0.379 1.00 0.00 O ATOM 0 H ASP A 6 -5.055 -20.483 1.332 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.345 -20.368 -1.076 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.937 -21.879 -2.059 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.651 -22.495 -0.443 1.00 0.00 H new ATOM 109 N THR A 7 -4.624 -18.627 -2.299 1.00 0.00 N ATOM 110 CA THR A 7 -5.276 -17.484 -2.926 1.00 0.00 C ATOM 111 C THR A 7 -6.037 -17.932 -4.172 1.00 0.00 C ATOM 112 O THR A 7 -5.844 -19.051 -4.650 1.00 0.00 O ATOM 113 CB THR A 7 -4.236 -16.428 -3.304 1.00 0.00 C ATOM 114 OG1 THR A 7 -4.051 -16.431 -4.714 1.00 0.00 O ATOM 115 CG2 THR A 7 -2.911 -16.746 -2.611 1.00 0.00 C ATOM 0 H THR A 7 -3.786 -18.955 -2.779 1.00 0.00 H new ATOM 0 HA THR A 7 -5.981 -17.050 -2.217 1.00 0.00 H new ATOM 0 HB THR A 7 -4.582 -15.445 -2.986 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.133 -16.158 -4.924 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.170 -15.994 -2.880 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.055 -16.743 -1.531 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.562 -17.729 -2.927 1.00 0.00 H new ATOM 123 N PRO A 8 -6.893 -17.097 -4.708 1.00 0.00 N ATOM 124 CA PRO A 8 -7.686 -17.426 -5.915 1.00 0.00 C ATOM 125 C PRO A 8 -7.029 -16.905 -7.189 1.00 0.00 C ATOM 126 O PRO A 8 -6.711 -15.721 -7.300 1.00 0.00 O ATOM 127 CB PRO A 8 -8.987 -16.683 -5.644 1.00 0.00 C ATOM 128 CG PRO A 8 -8.573 -15.443 -4.910 1.00 0.00 C ATOM 129 CD PRO A 8 -7.227 -15.746 -4.228 1.00 0.00 C ATOM 0 HA PRO A 8 -7.800 -18.498 -6.076 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.504 -16.439 -6.572 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.671 -17.287 -5.047 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.475 -14.603 -5.598 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.324 -15.164 -4.171 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.463 -15.021 -4.508 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.312 -15.716 -3.142 1.00 0.00 H new ATOM 137 N TYR A 9 -6.821 -17.806 -8.144 1.00 0.00 N ATOM 138 CA TYR A 9 -6.190 -17.440 -9.406 1.00 0.00 C ATOM 139 C TYR A 9 -7.236 -17.083 -10.453 1.00 0.00 C ATOM 140 O TYR A 9 -7.195 -15.998 -11.031 1.00 0.00 O ATOM 141 CB TYR A 9 -5.334 -18.602 -9.913 1.00 0.00 C ATOM 142 CG TYR A 9 -4.270 -18.080 -10.851 1.00 0.00 C ATOM 143 CD1 TYR A 9 -4.213 -18.548 -12.169 1.00 0.00 C ATOM 144 CD2 TYR A 9 -3.339 -17.134 -10.404 1.00 0.00 C ATOM 145 CE1 TYR A 9 -3.224 -18.073 -13.039 1.00 0.00 C ATOM 146 CE2 TYR A 9 -2.352 -16.658 -11.274 1.00 0.00 C ATOM 147 CZ TYR A 9 -2.294 -17.128 -12.592 1.00 0.00 C ATOM 148 OH TYR A 9 -1.319 -16.659 -13.448 1.00 0.00 O ATOM 0 H TYR A 9 -7.079 -18.790 -8.068 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.560 -16.567 -9.234 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.870 -19.118 -9.073 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.961 -19.330 -10.428 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.932 -19.276 -12.515 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.383 -16.772 -9.387 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.179 -18.436 -14.055 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.635 -15.928 -10.929 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.656 -16.675 -14.368 1.00 0.00 H new ATOM 303 N LYS A 17 2.660 -20.037 -12.048 1.00 0.00 N ATOM 304 CA LYS A 17 3.355 -20.340 -10.799 1.00 0.00 C ATOM 305 C LYS A 17 3.576 -19.078 -9.966 1.00 0.00 C ATOM 306 O LYS A 17 3.119 -18.990 -8.827 1.00 0.00 O ATOM 307 CB LYS A 17 4.700 -21.011 -11.097 1.00 0.00 C ATOM 308 CG LYS A 17 5.632 -20.851 -9.894 1.00 0.00 C ATOM 309 CD LYS A 17 6.841 -21.778 -10.057 1.00 0.00 C ATOM 310 CE LYS A 17 8.128 -20.947 -10.044 1.00 0.00 C ATOM 311 NZ LYS A 17 9.301 -21.848 -9.862 1.00 0.00 N ATOM 0 HA LYS A 17 2.729 -21.021 -10.222 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.550 -22.068 -11.315 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.152 -20.564 -11.982 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.963 -19.816 -9.812 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.099 -21.089 -8.973 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.861 -22.512 -9.251 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.763 -22.333 -10.992 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.224 -20.392 -10.977 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.091 -20.213 -9.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.174 -21.283 -9.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.210 -22.359 -8.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.339 -22.532 -10.645 1.00 0.00 H new ATOM 325 N SER A 18 4.283 -18.106 -10.534 1.00 0.00 N ATOM 326 CA SER A 18 4.559 -16.861 -9.821 1.00 0.00 C ATOM 327 C SER A 18 3.327 -15.960 -9.798 1.00 0.00 C ATOM 328 O SER A 18 2.779 -15.670 -8.735 1.00 0.00 O ATOM 329 CB SER A 18 5.721 -16.125 -10.490 1.00 0.00 C ATOM 330 OG SER A 18 5.252 -15.471 -11.661 1.00 0.00 O ATOM 0 H SER A 18 4.672 -18.154 -11.476 1.00 0.00 H new ATOM 0 HA SER A 18 4.826 -17.109 -8.794 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.151 -15.398 -9.801 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.513 -16.829 -10.745 1.00 0.00 H new ATOM 0 HG SER A 18 5.994 -14.997 -12.091 1.00 0.00 H new ATOM 336 N GLU A 19 2.896 -15.522 -10.974 1.00 0.00 N ATOM 337 CA GLU A 19 1.726 -14.654 -11.077 1.00 0.00 C ATOM 338 C GLU A 19 0.703 -15.023 -10.008 1.00 0.00 C ATOM 339 O GLU A 19 -0.046 -14.172 -9.528 1.00 0.00 O ATOM 340 CB GLU A 19 1.102 -14.800 -12.470 1.00 0.00 C ATOM 341 CG GLU A 19 -0.148 -13.918 -12.591 1.00 0.00 C ATOM 342 CD GLU A 19 0.185 -12.647 -13.363 1.00 0.00 C ATOM 343 OE1 GLU A 19 -0.050 -12.627 -14.561 1.00 0.00 O ATOM 344 OE2 GLU A 19 0.670 -11.713 -12.747 1.00 0.00 O ATOM 0 H GLU A 19 3.335 -15.751 -11.866 1.00 0.00 H new ATOM 0 HA GLU A 19 2.033 -13.619 -10.925 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.829 -14.519 -13.232 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.838 -15.842 -12.650 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.942 -14.465 -13.100 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.521 -13.664 -11.599 1.00 0.00 H new ATOM 351 N CYS A 20 0.678 -16.297 -9.642 1.00 0.00 N ATOM 352 CA CYS A 20 -0.257 -16.777 -8.635 1.00 0.00 C ATOM 353 C CYS A 20 0.349 -16.691 -7.239 1.00 0.00 C ATOM 354 O CYS A 20 -0.274 -16.172 -6.313 1.00 0.00 O ATOM 355 CB CYS A 20 -0.628 -18.226 -8.939 1.00 0.00 C ATOM 356 SG CYS A 20 -2.216 -18.621 -8.176 1.00 0.00 S ATOM 0 H CYS A 20 1.293 -17.015 -10.026 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.147 -16.148 -8.663 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.684 -18.379 -10.017 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.144 -18.896 -8.561 1.00 0.00 H new ATOM 361 N LEU A 21 1.564 -17.201 -7.096 1.00 0.00 N ATOM 362 CA LEU A 21 2.239 -17.176 -5.805 1.00 0.00 C ATOM 363 C LEU A 21 2.468 -15.736 -5.360 1.00 0.00 C ATOM 364 O LEU A 21 2.511 -15.443 -4.165 1.00 0.00 O ATOM 365 CB LEU A 21 3.581 -17.906 -5.906 1.00 0.00 C ATOM 366 CG LEU A 21 4.247 -17.952 -4.531 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.726 -19.160 -3.751 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.763 -18.072 -4.706 1.00 0.00 C ATOM 0 H LEU A 21 2.099 -17.633 -7.849 1.00 0.00 H new ATOM 0 HA LEU A 21 1.611 -17.678 -5.069 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.428 -18.918 -6.281 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.230 -17.397 -6.618 1.00 0.00 H new ATOM 0 HG LEU A 21 4.014 -17.039 -3.982 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.201 -19.193 -2.771 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.646 -19.076 -3.628 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.959 -20.074 -4.297 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.241 -18.105 -3.727 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.995 -18.985 -5.254 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.134 -17.211 -5.262 1.00 0.00 H new ATOM 380 N LYS A 22 2.611 -14.839 -6.330 1.00 0.00 N ATOM 381 CA LYS A 22 2.832 -13.430 -6.028 1.00 0.00 C ATOM 382 C LYS A 22 1.745 -12.909 -5.096 1.00 0.00 C ATOM 383 O LYS A 22 2.034 -12.252 -4.096 1.00 0.00 O ATOM 384 CB LYS A 22 2.835 -12.612 -7.320 1.00 0.00 C ATOM 385 CG LYS A 22 3.885 -11.504 -7.220 1.00 0.00 C ATOM 386 CD LYS A 22 3.448 -10.481 -6.169 1.00 0.00 C ATOM 387 CE LYS A 22 4.057 -9.118 -6.498 1.00 0.00 C ATOM 388 NZ LYS A 22 5.543 -9.227 -6.505 1.00 0.00 N ATOM 0 H LYS A 22 2.578 -15.061 -7.325 1.00 0.00 H new ATOM 0 HA LYS A 22 3.799 -13.330 -5.535 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.052 -13.257 -8.171 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.849 -12.179 -7.491 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.852 -11.928 -6.950 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.009 -11.017 -8.187 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.361 -10.409 -6.146 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.767 -10.804 -5.178 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.702 -8.774 -7.470 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.739 -8.379 -5.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.961 -8.277 -6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.853 -9.798 -5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.854 -9.682 -7.387 1.00 0.00 H new ATOM 402 N ALA A 23 0.493 -13.207 -5.430 1.00 0.00 N ATOM 403 CA ALA A 23 -0.628 -12.762 -4.613 1.00 0.00 C ATOM 404 C ALA A 23 -0.485 -13.289 -3.189 1.00 0.00 C ATOM 405 O ALA A 23 -0.695 -12.556 -2.222 1.00 0.00 O ATOM 406 CB ALA A 23 -1.947 -13.256 -5.211 1.00 0.00 C ATOM 0 H ALA A 23 0.232 -13.750 -6.253 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.629 -11.672 -4.593 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.777 -12.917 -4.591 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.061 -12.858 -6.219 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.944 -14.345 -5.249 1.00 0.00 H new ATOM 412 N CYS A 24 -0.129 -14.562 -3.069 1.00 0.00 N ATOM 413 CA CYS A 24 0.038 -15.176 -1.756 1.00 0.00 C ATOM 414 C CYS A 24 1.148 -14.481 -0.972 1.00 0.00 C ATOM 415 O CYS A 24 1.009 -14.229 0.226 1.00 0.00 O ATOM 416 CB CYS A 24 0.376 -16.660 -1.908 1.00 0.00 C ATOM 417 SG CYS A 24 -0.427 -17.598 -0.585 1.00 0.00 S ATOM 0 H CYS A 24 0.048 -15.185 -3.857 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.899 -15.070 -1.210 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.042 -17.023 -2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.456 -16.804 -1.868 1.00 0.00 H new ATOM 422 N ALA A 25 2.250 -14.178 -1.651 1.00 0.00 N ATOM 423 CA ALA A 25 3.379 -13.518 -1.001 1.00 0.00 C ATOM 424 C ALA A 25 3.059 -12.054 -0.719 1.00 0.00 C ATOM 425 O ALA A 25 3.659 -11.435 0.160 1.00 0.00 O ATOM 426 CB ALA A 25 4.621 -13.607 -1.890 1.00 0.00 C ATOM 0 H ALA A 25 2.386 -14.376 -2.642 1.00 0.00 H new ATOM 0 HA ALA A 25 3.571 -14.024 -0.055 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.458 -13.112 -1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.870 -14.654 -2.064 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.422 -13.119 -2.844 1.00 0.00 H new ATOM 432 N THR A 26 2.111 -11.504 -1.470 1.00 0.00 N ATOM 433 CA THR A 26 1.721 -10.111 -1.291 1.00 0.00 C ATOM 434 C THR A 26 0.748 -9.972 -0.123 1.00 0.00 C ATOM 435 O THR A 26 0.507 -8.869 0.367 1.00 0.00 O ATOM 436 CB THR A 26 1.068 -9.580 -2.568 1.00 0.00 C ATOM 437 OG1 THR A 26 1.961 -9.746 -3.661 1.00 0.00 O ATOM 438 CG2 THR A 26 0.740 -8.096 -2.397 1.00 0.00 C ATOM 0 H THR A 26 1.602 -11.997 -2.203 1.00 0.00 H new ATOM 0 HA THR A 26 2.617 -9.529 -1.074 1.00 0.00 H new ATOM 0 HB THR A 26 0.149 -10.133 -2.762 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.770 -10.594 -4.113 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.275 -7.719 -3.308 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.054 -7.969 -1.560 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.657 -7.541 -2.202 1.00 0.00 H new ATOM 543 N ARG A 35 4.241 -15.885 6.703 1.00 0.00 N ATOM 544 CA ARG A 35 2.897 -16.327 6.351 1.00 0.00 C ATOM 545 C ARG A 35 2.935 -17.236 5.132 1.00 0.00 C ATOM 546 O ARG A 35 1.915 -17.796 4.731 1.00 0.00 O ATOM 547 CB ARG A 35 1.980 -15.132 6.080 1.00 0.00 C ATOM 548 CG ARG A 35 2.108 -14.112 7.216 1.00 0.00 C ATOM 549 CD ARG A 35 1.331 -12.845 6.854 1.00 0.00 C ATOM 550 NE ARG A 35 0.390 -12.510 7.918 1.00 0.00 N ATOM 551 CZ ARG A 35 0.776 -12.475 9.189 1.00 0.00 C ATOM 552 NH1 ARG A 35 -0.083 -12.170 10.124 1.00 0.00 N ATOM 553 NH2 ARG A 35 2.013 -12.746 9.505 1.00 0.00 N ATOM 0 HA ARG A 35 2.498 -16.886 7.198 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.244 -14.667 5.130 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.946 -15.467 5.994 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.723 -14.535 8.144 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.157 -13.872 7.387 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.023 -12.018 6.697 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.794 -12.994 5.917 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.580 -12.299 7.682 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.050 -11.959 9.879 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.213 -12.143 11.100 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.685 -12.985 8.776 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.308 -12.719 10.481 1.00 0.00 H new ATOM 567 N ILE A 36 4.120 -17.389 4.553 1.00 0.00 N ATOM 568 CA ILE A 36 4.279 -18.247 3.388 1.00 0.00 C ATOM 569 C ILE A 36 5.644 -18.925 3.405 1.00 0.00 C ATOM 570 O ILE A 36 5.756 -20.110 3.715 1.00 0.00 O ATOM 571 CB ILE A 36 4.134 -17.447 2.090 1.00 0.00 C ATOM 572 CG1 ILE A 36 3.104 -16.327 2.269 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.668 -18.381 0.976 1.00 0.00 C ATOM 574 CD1 ILE A 36 1.698 -16.929 2.292 1.00 0.00 C ATOM 0 H ILE A 36 4.977 -16.934 4.868 1.00 0.00 H new ATOM 0 HA ILE A 36 3.495 -19.003 3.429 1.00 0.00 H new ATOM 0 HB ILE A 36 5.098 -17.007 1.834 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.295 -15.787 3.196 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.190 -15.606 1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.563 -17.817 0.049 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.401 -19.175 0.837 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.707 -18.818 1.246 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.964 -16.134 2.419 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.510 -17.450 1.353 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.617 -17.633 3.120 1.00 0.00 H new ATOM 586 N GLN A 37 6.680 -18.170 3.062 1.00 0.00 N ATOM 587 CA GLN A 37 8.027 -18.724 3.027 1.00 0.00 C ATOM 588 C GLN A 37 8.122 -19.774 1.926 1.00 0.00 C ATOM 589 O GLN A 37 9.140 -19.889 1.243 1.00 0.00 O ATOM 590 CB GLN A 37 8.374 -19.362 4.371 1.00 0.00 C ATOM 591 CG GLN A 37 9.885 -19.572 4.451 1.00 0.00 C ATOM 592 CD GLN A 37 10.210 -20.655 5.473 1.00 0.00 C ATOM 593 OE1 GLN A 37 10.224 -21.839 5.139 1.00 0.00 O ATOM 594 NE2 GLN A 37 10.477 -20.317 6.705 1.00 0.00 N ATOM 0 H GLN A 37 6.615 -17.184 2.807 1.00 0.00 H new ATOM 0 HA GLN A 37 8.732 -17.918 2.825 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.040 -18.723 5.188 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.856 -20.315 4.480 1.00 0.00 H new ATOM 0 HG2 GLN A 37 10.273 -19.856 3.473 1.00 0.00 H new ATOM 0 HG3 GLN A 37 10.375 -18.639 4.730 1.00 0.00 H new ATOM 0 HE21 GLN A 37 10.465 -19.334 6.978 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.698 -21.035 7.394 1.00 0.00 H new ATOM 603 N GLU A 38 7.043 -20.531 1.758 1.00 0.00 N ATOM 604 CA GLU A 38 6.988 -21.567 0.741 1.00 0.00 C ATOM 605 C GLU A 38 5.544 -21.933 0.438 1.00 0.00 C ATOM 606 O GLU A 38 4.715 -22.046 1.342 1.00 0.00 O ATOM 607 CB GLU A 38 7.738 -22.809 1.211 1.00 0.00 C ATOM 608 CG GLU A 38 7.751 -23.855 0.094 1.00 0.00 C ATOM 609 CD GLU A 38 7.640 -25.255 0.690 1.00 0.00 C ATOM 610 OE1 GLU A 38 6.766 -25.457 1.517 1.00 0.00 O ATOM 611 OE2 GLU A 38 8.429 -26.103 0.310 1.00 0.00 O ATOM 0 H GLU A 38 6.194 -20.444 2.316 1.00 0.00 H new ATOM 0 HA GLU A 38 7.459 -21.184 -0.165 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.759 -22.546 1.489 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.261 -23.219 2.101 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.924 -23.676 -0.593 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.670 -23.769 -0.485 1.00 0.00 H new ATOM 618 N GLY A 39 5.254 -22.115 -0.838 1.00 0.00 N ATOM 619 CA GLY A 39 3.905 -22.469 -1.259 1.00 0.00 C ATOM 620 C GLY A 39 3.920 -23.171 -2.611 1.00 0.00 C ATOM 621 O GLY A 39 4.910 -23.115 -3.341 1.00 0.00 O ATOM 0 H GLY A 39 5.928 -22.025 -1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.446 -23.119 -0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.292 -21.570 -1.319 1.00 0.00 H new ATOM 625 N LYS A 40 2.813 -23.827 -2.939 1.00 0.00 N ATOM 626 CA LYS A 40 2.706 -24.532 -4.210 1.00 0.00 C ATOM 627 C LYS A 40 1.720 -23.806 -5.123 1.00 0.00 C ATOM 628 O LYS A 40 0.766 -23.195 -4.640 1.00 0.00 O ATOM 629 CB LYS A 40 2.225 -25.964 -3.974 1.00 0.00 C ATOM 630 CG LYS A 40 3.428 -26.907 -3.929 1.00 0.00 C ATOM 631 CD LYS A 40 2.969 -28.302 -3.503 1.00 0.00 C ATOM 632 CE LYS A 40 2.209 -28.963 -4.655 1.00 0.00 C ATOM 633 NZ LYS A 40 2.000 -30.406 -4.348 1.00 0.00 N ATOM 0 H LYS A 40 1.984 -23.885 -2.348 1.00 0.00 H new ATOM 0 HA LYS A 40 3.687 -24.557 -4.684 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.669 -26.022 -3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.543 -26.265 -4.769 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.904 -26.953 -4.908 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.174 -26.529 -3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.829 -28.910 -3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.329 -28.233 -2.623 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.249 -28.469 -4.803 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.769 -28.855 -5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.484 -30.856 -5.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.922 -30.872 -4.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.449 -30.498 -3.471 1.00 0.00 H new ATOM 647 N PRO A 41 1.911 -23.854 -6.420 1.00 0.00 N ATOM 648 CA PRO A 41 1.002 -23.185 -7.382 1.00 0.00 C ATOM 649 C PRO A 41 -0.046 -24.133 -7.953 1.00 0.00 C ATOM 650 O PRO A 41 0.096 -25.354 -7.890 1.00 0.00 O ATOM 651 CB PRO A 41 1.968 -22.777 -8.476 1.00 0.00 C ATOM 652 CG PRO A 41 2.912 -23.931 -8.561 1.00 0.00 C ATOM 653 CD PRO A 41 3.013 -24.519 -7.141 1.00 0.00 C ATOM 0 HA PRO A 41 0.433 -22.373 -6.929 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.454 -22.609 -9.422 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.488 -21.852 -8.227 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.548 -24.679 -9.266 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.890 -23.607 -8.917 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.895 -25.603 -7.145 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.979 -24.305 -6.685 1.00 0.00 H new ATOM 661 N GLY A 42 -1.091 -23.549 -8.516 1.00 0.00 N ATOM 662 CA GLY A 42 -2.169 -24.325 -9.113 1.00 0.00 C ATOM 663 C GLY A 42 -2.930 -23.487 -10.134 1.00 0.00 C ATOM 664 O GLY A 42 -2.877 -22.257 -10.102 1.00 0.00 O ATOM 0 H GLY A 42 -1.217 -22.538 -8.573 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.761 -25.214 -9.595 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.851 -24.669 -8.335 1.00 0.00 H new ATOM 668 N PHE A 43 -3.638 -24.155 -11.036 1.00 0.00 N ATOM 669 CA PHE A 43 -4.409 -23.451 -12.055 1.00 0.00 C ATOM 670 C PHE A 43 -5.748 -23.005 -11.478 1.00 0.00 C ATOM 671 O PHE A 43 -6.411 -23.767 -10.774 1.00 0.00 O ATOM 672 CB PHE A 43 -4.635 -24.369 -13.264 1.00 0.00 C ATOM 673 CG PHE A 43 -5.950 -24.035 -13.930 1.00 0.00 C ATOM 674 CD1 PHE A 43 -6.875 -25.051 -14.196 1.00 0.00 C ATOM 675 CD2 PHE A 43 -6.244 -22.712 -14.282 1.00 0.00 C ATOM 676 CE1 PHE A 43 -8.094 -24.746 -14.813 1.00 0.00 C ATOM 677 CE2 PHE A 43 -7.463 -22.407 -14.899 1.00 0.00 C ATOM 678 CZ PHE A 43 -8.388 -23.423 -15.165 1.00 0.00 C ATOM 0 H PHE A 43 -3.695 -25.172 -11.084 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.854 -22.570 -12.378 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -3.818 -24.253 -13.976 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.634 -25.411 -12.945 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -6.648 -26.072 -13.925 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.531 -21.927 -14.078 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -8.807 -25.531 -15.017 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -7.690 -21.386 -15.170 1.00 0.00 H new ATOM 0 HZ PHE A 43 -9.328 -23.187 -15.641 1.00 0.00 H new ATOM 688 N PHE A 44 -6.139 -21.769 -11.773 1.00 0.00 N ATOM 689 CA PHE A 44 -7.402 -21.245 -11.267 1.00 0.00 C ATOM 690 C PHE A 44 -7.376 -21.206 -9.743 1.00 0.00 C ATOM 691 O PHE A 44 -8.378 -20.895 -9.097 1.00 0.00 O ATOM 692 CB PHE A 44 -8.556 -22.126 -11.759 1.00 0.00 C ATOM 693 CG PHE A 44 -9.701 -22.077 -10.777 1.00 0.00 C ATOM 694 CD1 PHE A 44 -10.782 -21.218 -11.006 1.00 0.00 C ATOM 695 CD2 PHE A 44 -9.685 -22.892 -9.638 1.00 0.00 C ATOM 696 CE1 PHE A 44 -11.845 -21.171 -10.097 1.00 0.00 C ATOM 697 CE2 PHE A 44 -10.748 -22.846 -8.728 1.00 0.00 C ATOM 698 CZ PHE A 44 -11.829 -21.985 -8.958 1.00 0.00 C ATOM 0 H PHE A 44 -5.607 -21.119 -12.352 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.548 -20.230 -11.637 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.892 -21.785 -12.738 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.213 -23.154 -11.879 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -10.796 -20.591 -11.885 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -8.852 -23.556 -9.462 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -12.678 -20.507 -10.274 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -10.735 -23.474 -7.849 1.00 0.00 H new ATOM 0 HZ PHE A 44 -12.650 -21.949 -8.257 1.00 0.00 H new ATOM 708 N LYS A 45 -6.217 -21.522 -9.175 1.00 0.00 N ATOM 709 CA LYS A 45 -6.060 -21.524 -7.726 1.00 0.00 C ATOM 710 C LYS A 45 -4.628 -21.882 -7.337 1.00 0.00 C ATOM 711 O LYS A 45 -3.877 -22.435 -8.138 1.00 0.00 O ATOM 712 CB LYS A 45 -7.026 -22.532 -7.098 1.00 0.00 C ATOM 713 CG LYS A 45 -6.630 -23.958 -7.498 1.00 0.00 C ATOM 714 CD LYS A 45 -7.468 -24.962 -6.701 1.00 0.00 C ATOM 715 CE LYS A 45 -6.566 -26.088 -6.188 1.00 0.00 C ATOM 716 NZ LYS A 45 -7.384 -27.075 -5.426 1.00 0.00 N ATOM 0 H LYS A 45 -5.377 -21.779 -9.693 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.284 -20.523 -7.357 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -7.013 -22.433 -6.013 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.045 -22.324 -7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.787 -24.104 -8.567 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.569 -24.120 -7.306 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.955 -24.462 -5.864 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.258 -25.373 -7.330 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.070 -26.580 -7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.783 -25.679 -5.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.771 -27.839 -5.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.838 -26.601 -4.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.115 -27.474 -6.049 1.00 0.00 H new ATOM 730 N CYS A 46 -4.259 -21.565 -6.101 1.00 0.00 N ATOM 731 CA CYS A 46 -2.914 -21.861 -5.621 1.00 0.00 C ATOM 732 C CYS A 46 -2.887 -21.905 -4.101 1.00 0.00 C ATOM 733 O CYS A 46 -3.459 -21.043 -3.434 1.00 0.00 O ATOM 734 CB CYS A 46 -1.940 -20.800 -6.118 1.00 0.00 C ATOM 735 SG CYS A 46 -2.128 -20.617 -7.905 1.00 0.00 S ATOM 0 H CYS A 46 -4.865 -21.108 -5.419 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.617 -22.836 -6.007 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.133 -19.850 -5.620 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.917 -21.085 -5.875 1.00 0.00 H new ATOM 740 N THR A 47 -2.224 -22.918 -3.562 1.00 0.00 N ATOM 741 CA THR A 47 -2.134 -23.075 -2.114 1.00 0.00 C ATOM 742 C THR A 47 -0.721 -22.793 -1.614 1.00 0.00 C ATOM 743 O THR A 47 0.263 -23.212 -2.223 1.00 0.00 O ATOM 744 CB THR A 47 -2.542 -24.494 -1.726 1.00 0.00 C ATOM 745 OG1 THR A 47 -3.055 -24.492 -0.400 1.00 0.00 O ATOM 746 CG2 THR A 47 -1.324 -25.410 -1.804 1.00 0.00 C ATOM 0 H THR A 47 -1.743 -23.640 -4.099 1.00 0.00 H new ATOM 0 HA THR A 47 -2.809 -22.355 -1.651 1.00 0.00 H new ATOM 0 HB THR A 47 -3.310 -24.855 -2.410 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.319 -25.402 -0.150 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.613 -26.424 -1.527 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.933 -25.409 -2.821 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.555 -25.052 -1.119 1.00 0.00 H new ATOM 754 N CYS A 48 -0.631 -22.084 -0.491 1.00 0.00 N ATOM 755 CA CYS A 48 0.662 -21.753 0.098 1.00 0.00 C ATOM 756 C CYS A 48 0.698 -22.175 1.565 1.00 0.00 C ATOM 757 O CYS A 48 -0.347 -22.363 2.188 1.00 0.00 O ATOM 758 CB CYS A 48 0.916 -20.248 -0.010 1.00 0.00 C ATOM 759 SG CYS A 48 -0.265 -19.523 -1.175 1.00 0.00 S ATOM 0 H CYS A 48 -1.435 -21.729 0.027 1.00 0.00 H new ATOM 0 HA CYS A 48 1.440 -22.289 -0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.813 -19.779 0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.936 -20.063 -0.346 1.00 0.00 H new ATOM 764 N TYR A 49 1.901 -22.322 2.113 1.00 0.00 N ATOM 765 CA TYR A 49 2.043 -22.720 3.509 1.00 0.00 C ATOM 766 C TYR A 49 2.923 -21.725 4.252 1.00 0.00 C ATOM 767 O TYR A 49 3.860 -21.176 3.683 1.00 0.00 O ATOM 768 CB TYR A 49 2.662 -24.116 3.593 1.00 0.00 C ATOM 769 CG TYR A 49 1.808 -25.093 2.821 1.00 0.00 C ATOM 770 CD1 TYR A 49 0.700 -25.691 3.435 1.00 0.00 C ATOM 771 CD2 TYR A 49 2.123 -25.400 1.493 1.00 0.00 C ATOM 772 CE1 TYR A 49 -0.092 -26.596 2.718 1.00 0.00 C ATOM 773 CE2 TYR A 49 1.331 -26.305 0.777 1.00 0.00 C ATOM 774 CZ TYR A 49 0.223 -26.903 1.389 1.00 0.00 C ATOM 775 OH TYR A 49 -0.557 -27.795 0.683 1.00 0.00 O ATOM 0 H TYR A 49 2.781 -22.174 1.619 1.00 0.00 H new ATOM 0 HA TYR A 49 1.056 -22.735 3.971 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.674 -24.102 3.188 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.740 -24.429 4.634 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.457 -25.454 4.460 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.977 -24.939 1.020 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -0.946 -27.058 3.191 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.575 -26.542 -0.248 1.00 0.00 H new ATOM 0 HH TYR A 49 -0.201 -27.894 -0.224 1.00 0.00 H new ATOM 785 N PHE A 50 2.616 -21.497 5.524 1.00 0.00 N ATOM 786 CA PHE A 50 3.396 -20.562 6.325 1.00 0.00 C ATOM 787 C PHE A 50 4.381 -21.318 7.211 1.00 0.00 C ATOM 788 O PHE A 50 4.009 -21.839 8.263 1.00 0.00 O ATOM 789 CB PHE A 50 2.465 -19.710 7.192 1.00 0.00 C ATOM 790 CG PHE A 50 3.253 -19.006 8.277 1.00 0.00 C ATOM 791 CD1 PHE A 50 4.603 -18.674 8.081 1.00 0.00 C ATOM 792 CD2 PHE A 50 2.624 -18.680 9.485 1.00 0.00 C ATOM 793 CE1 PHE A 50 5.315 -18.019 9.091 1.00 0.00 C ATOM 794 CE2 PHE A 50 3.340 -18.025 10.493 1.00 0.00 C ATOM 795 CZ PHE A 50 4.686 -17.694 10.296 1.00 0.00 C ATOM 0 H PHE A 50 1.842 -21.941 6.018 1.00 0.00 H new ATOM 0 HA PHE A 50 3.955 -19.910 5.654 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.951 -18.975 6.572 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.698 -20.340 7.642 1.00 0.00 H new ATOM 0 HD1 PHE A 50 5.091 -18.924 7.151 1.00 0.00 H new ATOM 0 HD2 PHE A 50 1.586 -18.934 9.639 1.00 0.00 H new ATOM 0 HE1 PHE A 50 6.353 -17.764 8.939 1.00 0.00 H new ATOM 0 HE2 PHE A 50 2.854 -17.774 11.424 1.00 0.00 H new ATOM 0 HZ PHE A 50 5.238 -17.188 11.074 1.00 0.00 H new ATOM 805 N THR A 51 5.634 -21.380 6.777 1.00 0.00 N ATOM 806 CA THR A 51 6.661 -22.085 7.539 1.00 0.00 C ATOM 807 C THR A 51 6.652 -21.637 8.997 1.00 0.00 C ATOM 808 O THR A 51 7.160 -20.568 9.331 1.00 0.00 O ATOM 809 CB THR A 51 8.042 -21.820 6.936 1.00 0.00 C ATOM 810 OG1 THR A 51 8.063 -22.275 5.590 1.00 0.00 O ATOM 811 CG2 THR A 51 9.104 -22.566 7.747 1.00 0.00 C ATOM 0 H THR A 51 5.963 -20.955 5.910 1.00 0.00 H new ATOM 0 HA THR A 51 6.444 -23.152 7.494 1.00 0.00 H new ATOM 0 HB THR A 51 8.253 -20.751 6.961 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.991 -22.351 5.285 1.00 0.00 H new ATOM 0 HG21 THR A 51 10.088 -22.378 7.318 1.00 0.00 H new ATOM 0 HG22 THR A 51 9.085 -22.217 8.779 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.896 -23.636 7.722 1.00 0.00 H new ATOM 819 N THR A 52 6.075 -22.467 9.862 1.00 0.00 N ATOM 820 CA THR A 52 6.009 -22.147 11.284 1.00 0.00 C ATOM 821 C THR A 52 5.584 -23.371 12.088 1.00 0.00 C ATOM 822 O THR A 52 4.408 -23.735 12.105 1.00 0.00 O ATOM 823 CB THR A 52 5.016 -21.006 11.520 1.00 0.00 C ATOM 824 OG1 THR A 52 4.309 -20.742 10.315 1.00 0.00 O ATOM 825 CG2 THR A 52 5.769 -19.749 11.957 1.00 0.00 C ATOM 0 H THR A 52 5.650 -23.358 9.606 1.00 0.00 H new ATOM 0 HA THR A 52 7.000 -21.836 11.613 1.00 0.00 H new ATOM 0 HB THR A 52 4.313 -21.293 12.302 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.374 -19.788 10.100 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.059 -18.939 12.124 1.00 0.00 H new ATOM 0 HG22 THR A 52 6.311 -19.952 12.880 1.00 0.00 H new ATOM 0 HG23 THR A 52 6.474 -19.458 11.179 1.00 0.00 H new