USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 NoAdj-H: A 38 HIS HE2 : A 38 HIS NE2 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 28 THR OG1 : rot 43:sc= -1.53 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -6.46! C(o=-8!,f=-4.3!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -110:sc= 0.123 USER MOD Single : A 30 HIS : no HD1:sc= -16.9! C(o=-17!,f=-17!) USER MOD Single : A 32 THR OG1 : rot 10:sc= 0.691 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 65:sc= 1.08 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -7.44! K(o=-7.4!,f=-1.7) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl -125:sc= -0.137 (180deg=-2.41!) USER MOD Single : A 58 HIS : no HD1:sc= -0.453 X(o=-0.45,f=-0.012) USER MOD Single : A 60 ASN : amide:sc= -0.4 K(o=-0.4,f=-2.9!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 95.907 -12.247 -4.438 1.00 0.00 N ATOM 2 CA ARG A 16 94.518 -11.846 -4.242 1.00 0.00 C ATOM 3 C ARG A 16 93.870 -12.609 -3.091 1.00 0.00 C ATOM 4 O ARG A 16 93.882 -13.840 -3.059 1.00 0.00 O ATOM 5 CB ARG A 16 93.720 -12.066 -5.529 1.00 0.00 C ATOM 6 CG ARG A 16 94.122 -11.133 -6.662 1.00 0.00 C ATOM 7 CD ARG A 16 94.503 -11.906 -7.915 1.00 0.00 C ATOM 8 NE ARG A 16 94.164 -11.173 -9.133 1.00 0.00 N ATOM 9 CZ ARG A 16 94.686 -11.441 -10.328 1.00 0.00 C ATOM 10 NH1 ARG A 16 95.571 -12.420 -10.470 1.00 0.00 N ATOM 11 NH2 ARG A 16 94.323 -10.727 -11.385 1.00 0.00 N ATOM 0 HA ARG A 16 94.511 -10.786 -3.987 1.00 0.00 H new ATOM 0 HB2 ARG A 16 93.850 -13.098 -5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 16 92.660 -11.930 -5.317 1.00 0.00 H new ATOM 0 HG2 ARG A 16 93.297 -10.457 -6.888 1.00 0.00 H new ATOM 0 HG3 ARG A 16 94.963 -10.516 -6.345 1.00 0.00 H new ATOM 0 HD2 ARG A 16 95.573 -12.113 -7.902 1.00 0.00 H new ATOM 0 HD3 ARG A 16 93.992 -12.869 -7.917 1.00 0.00 H new ATOM 0 HE ARG A 16 93.488 -10.412 -9.064 1.00 0.00 H new ATOM 0 HH11 ARG A 16 95.855 -12.972 -9.661 1.00 0.00 H new ATOM 0 HH12 ARG A 16 95.967 -12.620 -11.388 1.00 0.00 H new ATOM 0 HH21 ARG A 16 93.644 -9.973 -11.282 1.00 0.00 H new ATOM 0 HH22 ARG A 16 94.723 -10.932 -12.301 1.00 0.00 H new ATOM 25 N GLU A 17 93.298 -11.863 -2.152 1.00 0.00 N ATOM 26 CA GLU A 17 92.627 -12.448 -0.996 1.00 0.00 C ATOM 27 C GLU A 17 91.374 -11.649 -0.657 1.00 0.00 C ATOM 28 O GLU A 17 90.259 -12.170 -0.693 1.00 0.00 O ATOM 29 CB GLU A 17 93.572 -12.478 0.209 1.00 0.00 C ATOM 30 CG GLU A 17 94.852 -13.259 -0.039 1.00 0.00 C ATOM 31 CD GLU A 17 95.272 -14.086 1.160 1.00 0.00 C ATOM 32 OE1 GLU A 17 95.465 -13.500 2.247 1.00 0.00 O ATOM 33 OE2 GLU A 17 95.405 -15.318 1.014 1.00 0.00 O ATOM 0 H GLU A 17 93.286 -10.843 -2.170 1.00 0.00 H new ATOM 0 HA GLU A 17 92.339 -13.470 -1.241 1.00 0.00 H new ATOM 0 HB2 GLU A 17 93.828 -11.455 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 17 93.049 -12.915 1.059 1.00 0.00 H new ATOM 0 HG2 GLU A 17 94.712 -13.916 -0.898 1.00 0.00 H new ATOM 0 HG3 GLU A 17 95.653 -12.565 -0.296 1.00 0.00 H new ATOM 40 N SER A 18 91.572 -10.371 -0.347 1.00 0.00 N ATOM 41 CA SER A 18 90.472 -9.471 -0.019 1.00 0.00 C ATOM 42 C SER A 18 90.694 -8.126 -0.700 1.00 0.00 C ATOM 43 O SER A 18 91.734 -7.912 -1.323 1.00 0.00 O ATOM 44 CB SER A 18 90.361 -9.287 1.496 1.00 0.00 C ATOM 45 OG SER A 18 90.619 -10.503 2.178 1.00 0.00 O ATOM 0 H SER A 18 92.493 -9.933 -0.316 1.00 0.00 H new ATOM 0 HA SER A 18 89.539 -9.906 -0.378 1.00 0.00 H new ATOM 0 HB2 SER A 18 91.067 -8.525 1.826 1.00 0.00 H new ATOM 0 HB3 SER A 18 89.363 -8.929 1.750 1.00 0.00 H new ATOM 0 HG SER A 18 90.543 -10.359 3.144 1.00 0.00 H new ATOM 51 N LYS A 19 89.725 -7.218 -0.592 1.00 0.00 N ATOM 52 CA LYS A 19 89.857 -5.912 -1.218 1.00 0.00 C ATOM 53 C LYS A 19 89.553 -4.783 -0.239 1.00 0.00 C ATOM 54 O LYS A 19 89.231 -5.014 0.926 1.00 0.00 O ATOM 55 CB LYS A 19 88.944 -5.795 -2.439 1.00 0.00 C ATOM 56 CG LYS A 19 88.901 -7.044 -3.312 1.00 0.00 C ATOM 57 CD LYS A 19 89.751 -6.889 -4.562 1.00 0.00 C ATOM 58 CE LYS A 19 89.382 -7.922 -5.615 1.00 0.00 C ATOM 59 NZ LYS A 19 88.207 -7.494 -6.425 1.00 0.00 N ATOM 0 H LYS A 19 88.853 -7.363 -0.083 1.00 0.00 H new ATOM 0 HA LYS A 19 90.895 -5.817 -1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 19 87.933 -5.567 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 19 89.275 -4.953 -3.046 1.00 0.00 H new ATOM 0 HG2 LYS A 19 89.252 -7.901 -2.738 1.00 0.00 H new ATOM 0 HG3 LYS A 19 87.870 -7.253 -3.597 1.00 0.00 H new ATOM 0 HD2 LYS A 19 89.620 -5.887 -4.971 1.00 0.00 H new ATOM 0 HD3 LYS A 19 90.805 -6.992 -4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 19 90.235 -8.090 -6.273 1.00 0.00 H new ATOM 0 HE3 LYS A 19 89.161 -8.873 -5.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 87.987 -8.225 -7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 87.386 -7.358 -5.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 88.426 -6.600 -6.909 1.00 0.00 H new ATOM 73 N CYS A 20 89.674 -3.560 -0.740 1.00 0.00 N ATOM 74 CA CYS A 20 89.441 -2.353 0.049 1.00 0.00 C ATOM 75 C CYS A 20 87.975 -1.906 0.039 1.00 0.00 C ATOM 76 O CYS A 20 87.493 -1.359 1.029 1.00 0.00 O ATOM 77 CB CYS A 20 90.312 -1.215 -0.481 1.00 0.00 C ATOM 78 SG CYS A 20 90.105 0.356 0.419 1.00 0.00 S ATOM 0 H CYS A 20 89.937 -3.375 -1.708 1.00 0.00 H new ATOM 0 HA CYS A 20 89.703 -2.595 1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.358 -1.517 -0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.079 -1.053 -1.533 1.00 0.00 H new ATOM 83 N PRO A 21 87.251 -2.081 -1.085 1.00 0.00 N ATOM 84 CA PRO A 21 85.852 -1.664 -1.186 1.00 0.00 C ATOM 85 C PRO A 21 85.033 -2.045 0.039 1.00 0.00 C ATOM 86 O PRO A 21 84.226 -2.974 0.003 1.00 0.00 O ATOM 87 CB PRO A 21 85.356 -2.405 -2.425 1.00 0.00 C ATOM 88 CG PRO A 21 86.562 -2.527 -3.286 1.00 0.00 C ATOM 89 CD PRO A 21 87.735 -2.664 -2.351 1.00 0.00 C ATOM 0 HA PRO A 21 85.753 -0.580 -1.252 1.00 0.00 H new ATOM 0 HB2 PRO A 21 84.950 -3.383 -2.168 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.562 -1.853 -2.928 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.485 -3.393 -3.943 1.00 0.00 H new ATOM 0 HG3 PRO A 21 86.674 -1.651 -3.925 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.026 -3.707 -2.225 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.609 -2.133 -2.727 1.00 0.00 H new ATOM 97 N THR A 22 85.259 -1.322 1.127 1.00 0.00 N ATOM 98 CA THR A 22 84.564 -1.564 2.375 1.00 0.00 C ATOM 99 C THR A 22 83.187 -0.913 2.344 1.00 0.00 C ATOM 100 O THR A 22 82.881 -0.147 1.428 1.00 0.00 O ATOM 101 CB THR A 22 85.388 -0.988 3.524 1.00 0.00 C ATOM 102 OG1 THR A 22 86.258 0.028 3.054 1.00 0.00 O ATOM 103 CG2 THR A 22 86.236 -2.018 4.233 1.00 0.00 C ATOM 0 H THR A 22 85.929 -0.554 1.165 1.00 0.00 H new ATOM 0 HA THR A 22 84.436 -2.637 2.518 1.00 0.00 H new ATOM 0 HB THR A 22 84.658 -0.594 4.231 1.00 0.00 H new ATOM 0 HG1 THR A 22 87.184 -0.289 3.096 1.00 0.00 H new ATOM 0 HG21 THR A 22 86.794 -1.539 5.037 1.00 0.00 H new ATOM 0 HG22 THR A 22 85.594 -2.794 4.649 1.00 0.00 H new ATOM 0 HG23 THR A 22 86.933 -2.466 3.524 1.00 0.00 H new ATOM 111 N PRO A 23 82.338 -1.183 3.356 1.00 0.00 N ATOM 112 CA PRO A 23 81.001 -0.592 3.437 1.00 0.00 C ATOM 113 C PRO A 23 81.005 0.880 3.039 1.00 0.00 C ATOM 114 O PRO A 23 80.011 1.405 2.538 1.00 0.00 O ATOM 115 CB PRO A 23 80.649 -0.751 4.914 1.00 0.00 C ATOM 116 CG PRO A 23 81.362 -1.992 5.335 1.00 0.00 C ATOM 117 CD PRO A 23 82.621 -2.066 4.505 1.00 0.00 C ATOM 0 HA PRO A 23 80.290 -1.067 2.761 1.00 0.00 H new ATOM 0 HB2 PRO A 23 80.976 0.111 5.495 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.572 -0.843 5.058 1.00 0.00 H new ATOM 0 HG2 PRO A 23 81.600 -1.961 6.398 1.00 0.00 H new ATOM 0 HG3 PRO A 23 80.739 -2.871 5.173 1.00 0.00 H new ATOM 0 HD2 PRO A 23 83.491 -1.725 5.067 1.00 0.00 H new ATOM 0 HD3 PRO A 23 82.829 -3.087 4.184 1.00 0.00 H new ATOM 125 N GLY A 24 82.142 1.535 3.259 1.00 0.00 N ATOM 126 CA GLY A 24 82.276 2.933 2.912 1.00 0.00 C ATOM 127 C GLY A 24 82.930 3.127 1.557 1.00 0.00 C ATOM 128 O GLY A 24 82.308 3.654 0.634 1.00 0.00 O ATOM 0 H GLY A 24 82.975 1.117 3.674 1.00 0.00 H new ATOM 0 HA2 GLY A 24 81.291 3.401 2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.867 3.440 3.675 1.00 0.00 H new ATOM 132 N CYS A 25 84.193 2.712 1.432 1.00 0.00 N ATOM 133 CA CYS A 25 84.919 2.863 0.173 1.00 0.00 C ATOM 134 C CYS A 25 84.173 2.196 -0.980 1.00 0.00 C ATOM 135 O CYS A 25 83.341 1.314 -0.767 1.00 0.00 O ATOM 136 CB CYS A 25 86.339 2.283 0.259 1.00 0.00 C ATOM 137 SG CYS A 25 87.355 2.760 -1.189 1.00 0.00 S ATOM 0 H CYS A 25 84.728 2.273 2.181 1.00 0.00 H new ATOM 0 HA CYS A 25 84.990 3.934 -0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.820 2.633 1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.285 1.196 0.323 1.00 0.00 H new ATOM 142 N ASP A 26 84.477 2.624 -2.205 1.00 0.00 N ATOM 143 CA ASP A 26 83.841 2.069 -3.389 1.00 0.00 C ATOM 144 C ASP A 26 84.838 1.246 -4.198 1.00 0.00 C ATOM 145 O ASP A 26 84.481 0.230 -4.794 1.00 0.00 O ATOM 146 CB ASP A 26 83.272 3.193 -4.251 1.00 0.00 C ATOM 147 CG ASP A 26 82.234 2.699 -5.239 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.191 2.176 -4.791 1.00 0.00 O ATOM 149 OD2 ASP A 26 82.463 2.836 -6.459 1.00 0.00 O ATOM 0 H ASP A 26 85.162 3.355 -2.399 1.00 0.00 H new ATOM 0 HA ASP A 26 83.029 1.415 -3.071 1.00 0.00 H new ATOM 0 HB2 ASP A 26 82.824 3.949 -3.607 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.084 3.677 -4.794 1.00 0.00 H new ATOM 154 N GLY A 27 86.089 1.696 -4.222 1.00 0.00 N ATOM 155 CA GLY A 27 87.117 0.991 -4.966 1.00 0.00 C ATOM 156 C GLY A 27 87.205 1.469 -6.391 1.00 0.00 C ATOM 157 O GLY A 27 87.074 0.690 -7.336 1.00 0.00 O ATOM 0 H GLY A 27 86.409 2.536 -3.740 1.00 0.00 H new ATOM 0 HA2 GLY A 27 88.080 1.131 -4.476 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.905 -0.078 -4.954 1.00 0.00 H new ATOM 161 N THR A 28 87.417 2.759 -6.532 1.00 0.00 N ATOM 162 CA THR A 28 87.518 3.386 -7.829 1.00 0.00 C ATOM 163 C THR A 28 88.259 4.725 -7.738 1.00 0.00 C ATOM 164 O THR A 28 87.938 5.566 -6.897 1.00 0.00 O ATOM 165 CB THR A 28 86.110 3.577 -8.400 1.00 0.00 C ATOM 166 OG1 THR A 28 85.821 2.592 -9.374 1.00 0.00 O ATOM 167 CG2 THR A 28 85.869 4.933 -9.032 1.00 0.00 C ATOM 0 H THR A 28 87.524 3.403 -5.748 1.00 0.00 H new ATOM 0 HA THR A 28 88.094 2.744 -8.495 1.00 0.00 H new ATOM 0 HB THR A 28 85.453 3.490 -7.535 1.00 0.00 H new ATOM 0 HG1 THR A 28 86.130 1.718 -9.057 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.848 4.982 -9.410 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.018 5.714 -8.286 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.568 5.080 -9.855 1.00 0.00 H new ATOM 175 N GLY A 29 89.233 4.921 -8.625 1.00 0.00 N ATOM 176 CA GLY A 29 89.991 6.162 -8.648 1.00 0.00 C ATOM 177 C GLY A 29 91.289 6.087 -7.860 1.00 0.00 C ATOM 178 O GLY A 29 91.855 7.116 -7.513 1.00 0.00 O ATOM 0 H GLY A 29 89.511 4.239 -9.331 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.216 6.423 -9.682 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.374 6.964 -8.243 1.00 0.00 H new ATOM 182 N HIS A 30 91.777 4.865 -7.627 1.00 0.00 N ATOM 183 CA HIS A 30 93.037 4.613 -6.907 1.00 0.00 C ATOM 184 C HIS A 30 93.435 5.768 -5.987 1.00 0.00 C ATOM 185 O HIS A 30 92.624 6.610 -5.657 1.00 0.00 O ATOM 186 CB HIS A 30 94.111 4.353 -7.944 1.00 0.00 C ATOM 187 CG HIS A 30 95.185 3.374 -7.566 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.482 3.771 -7.352 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.115 2.026 -7.468 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.169 2.661 -7.140 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.381 1.580 -7.199 1.00 0.00 N ATOM 0 H HIS A 30 91.308 4.013 -7.934 1.00 0.00 H new ATOM 0 HA HIS A 30 92.907 3.750 -6.254 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.628 3.995 -8.853 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.586 5.303 -8.188 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.229 1.418 -7.581 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.231 2.630 -6.944 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.669 0.610 -7.069 1.00 0.00 H new ATOM 199 N VAL A 31 94.684 5.792 -5.573 1.00 0.00 N ATOM 200 CA VAL A 31 95.175 6.853 -4.686 1.00 0.00 C ATOM 201 C VAL A 31 95.117 8.242 -5.329 1.00 0.00 C ATOM 202 O VAL A 31 94.885 9.230 -4.635 1.00 0.00 O ATOM 203 CB VAL A 31 96.619 6.572 -4.224 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.580 6.606 -5.404 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.046 7.567 -3.152 1.00 0.00 C ATOM 0 H VAL A 31 95.385 5.096 -5.829 1.00 0.00 H new ATOM 0 HA VAL A 31 94.505 6.851 -3.826 1.00 0.00 H new ATOM 0 HB VAL A 31 96.648 5.572 -3.791 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.593 6.405 -5.054 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.290 5.848 -6.131 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.546 7.590 -5.872 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.068 7.350 -2.841 1.00 0.00 H new ATOM 0 HG22 VAL A 31 96.996 8.579 -3.554 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.380 7.485 -2.293 1.00 0.00 H new ATOM 215 N THR A 32 95.325 8.334 -6.642 1.00 0.00 N ATOM 216 CA THR A 32 95.287 9.625 -7.314 1.00 0.00 C ATOM 217 C THR A 32 94.387 9.584 -8.545 1.00 0.00 C ATOM 218 O THR A 32 94.462 10.456 -9.409 1.00 0.00 O ATOM 219 CB THR A 32 96.701 10.052 -7.711 1.00 0.00 C ATOM 220 OG1 THR A 32 96.663 11.134 -8.623 1.00 0.00 O ATOM 221 CG2 THR A 32 97.504 8.937 -8.346 1.00 0.00 C ATOM 0 H THR A 32 95.519 7.540 -7.252 1.00 0.00 H new ATOM 0 HA THR A 32 94.872 10.355 -6.618 1.00 0.00 H new ATOM 0 HB THR A 32 97.188 10.343 -6.780 1.00 0.00 H new ATOM 0 HG1 THR A 32 95.747 11.476 -8.687 1.00 0.00 H new ATOM 0 HG21 THR A 32 98.497 9.305 -8.604 1.00 0.00 H new ATOM 0 HG22 THR A 32 97.595 8.109 -7.643 1.00 0.00 H new ATOM 0 HG23 THR A 32 96.999 8.593 -9.248 1.00 0.00 H new ATOM 229 N GLY A 33 93.517 8.583 -8.613 1.00 0.00 N ATOM 230 CA GLY A 33 92.616 8.467 -9.736 1.00 0.00 C ATOM 231 C GLY A 33 93.348 8.281 -11.042 1.00 0.00 C ATOM 232 O GLY A 33 92.765 8.423 -12.115 1.00 0.00 O ATOM 0 H GLY A 33 93.422 7.851 -7.909 1.00 0.00 H new ATOM 0 HA2 GLY A 33 91.945 7.623 -9.575 1.00 0.00 H new ATOM 0 HA3 GLY A 33 91.995 9.361 -9.794 1.00 0.00 H new ATOM 236 N LEU A 34 94.625 7.941 -10.955 1.00 0.00 N ATOM 237 CA LEU A 34 95.429 7.724 -12.145 1.00 0.00 C ATOM 238 C LEU A 34 95.508 6.252 -12.454 1.00 0.00 C ATOM 239 O LEU A 34 96.220 5.833 -13.368 1.00 0.00 O ATOM 240 CB LEU A 34 96.823 8.292 -11.967 1.00 0.00 C ATOM 241 CG LEU A 34 96.815 9.748 -11.572 1.00 0.00 C ATOM 242 CD1 LEU A 34 98.159 10.163 -10.991 1.00 0.00 C ATOM 243 CD2 LEU A 34 96.449 10.622 -12.762 1.00 0.00 C ATOM 0 H LEU A 34 95.124 7.810 -10.075 1.00 0.00 H new ATOM 0 HA LEU A 34 94.952 8.240 -12.978 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.350 7.717 -11.206 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.379 8.176 -12.897 1.00 0.00 H new ATOM 0 HG LEU A 34 96.059 9.886 -10.799 1.00 0.00 H new ATOM 0 HD11 LEU A 34 98.126 11.217 -10.715 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.374 9.563 -10.107 1.00 0.00 H new ATOM 0 HD13 LEU A 34 98.941 10.007 -11.735 1.00 0.00 H new ATOM 0 HD21 LEU A 34 96.448 11.669 -12.458 1.00 0.00 H new ATOM 0 HD22 LEU A 34 97.178 10.476 -13.559 1.00 0.00 H new ATOM 0 HD23 LEU A 34 95.458 10.348 -13.123 1.00 0.00 H new ATOM 255 N TYR A 35 94.776 5.465 -11.679 1.00 0.00 N ATOM 256 CA TYR A 35 94.778 4.030 -11.875 1.00 0.00 C ATOM 257 C TYR A 35 93.360 3.540 -12.122 1.00 0.00 C ATOM 258 O TYR A 35 92.391 4.205 -11.748 1.00 0.00 O ATOM 259 CB TYR A 35 95.379 3.321 -10.659 1.00 0.00 C ATOM 260 CG TYR A 35 96.723 3.867 -10.216 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.888 5.217 -9.964 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.823 3.038 -10.056 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.105 5.730 -9.571 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.045 3.541 -9.660 1.00 0.00 C ATOM 265 CZ TYR A 35 99.182 4.888 -9.422 1.00 0.00 C ATOM 266 OH TYR A 35 100.399 5.394 -9.027 1.00 0.00 O ATOM 0 H TYR A 35 94.181 5.794 -10.919 1.00 0.00 H new ATOM 0 HA TYR A 35 95.392 3.797 -12.745 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.678 3.395 -9.827 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.489 2.261 -10.889 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.045 5.883 -10.078 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.721 1.980 -10.245 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.212 6.788 -9.381 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.890 2.880 -9.538 1.00 0.00 H new ATOM 0 HH TYR A 35 101.053 4.666 -8.969 1.00 0.00 H new ATOM 276 N PRO A 36 93.198 2.371 -12.751 1.00 0.00 N ATOM 277 CA PRO A 36 91.877 1.820 -13.018 1.00 0.00 C ATOM 278 C PRO A 36 91.216 1.331 -11.732 1.00 0.00 C ATOM 279 O PRO A 36 90.708 0.210 -11.682 1.00 0.00 O ATOM 280 CB PRO A 36 92.149 0.641 -13.969 1.00 0.00 C ATOM 281 CG PRO A 36 93.589 0.755 -14.358 1.00 0.00 C ATOM 282 CD PRO A 36 94.267 1.497 -13.244 1.00 0.00 C ATOM 0 HA PRO A 36 91.198 2.559 -13.444 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.951 -0.312 -13.478 1.00 0.00 H new ATOM 0 HB3 PRO A 36 91.502 0.688 -14.845 1.00 0.00 H new ATOM 0 HG2 PRO A 36 94.034 -0.230 -14.496 1.00 0.00 H new ATOM 0 HG3 PRO A 36 93.696 1.289 -15.302 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.630 0.822 -12.469 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.126 2.066 -13.599 1.00 0.00 H new ATOM 290 N HIS A 37 91.265 2.166 -10.679 1.00 0.00 N ATOM 291 CA HIS A 37 90.713 1.831 -9.379 1.00 0.00 C ATOM 292 C HIS A 37 91.804 1.201 -8.552 1.00 0.00 C ATOM 293 O HIS A 37 92.944 1.098 -8.993 1.00 0.00 O ATOM 294 CB HIS A 37 89.505 0.886 -9.457 1.00 0.00 C ATOM 295 CG HIS A 37 88.559 1.182 -10.584 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.123 0.190 -11.429 1.00 0.00 N ATOM 297 CD2 HIS A 37 88.007 2.360 -10.965 1.00 0.00 C ATOM 298 CE1 HIS A 37 87.321 0.778 -12.297 1.00 0.00 C ATOM 299 NE2 HIS A 37 87.220 2.094 -12.056 1.00 0.00 N ATOM 0 H HIS A 37 91.692 3.091 -10.718 1.00 0.00 H new ATOM 0 HA HIS A 37 90.349 2.752 -8.923 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.866 -0.137 -9.561 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.957 0.937 -8.516 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.158 3.323 -10.499 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.811 0.265 -13.099 1.00 0.00 H new ATOM 0 HE2 HIS A 37 86.664 2.768 -12.583 1.00 0.00 H new ATOM 307 N HIS A 38 91.449 0.768 -7.369 1.00 0.00 N ATOM 308 CA HIS A 38 92.410 0.118 -6.485 1.00 0.00 C ATOM 309 C HIS A 38 91.866 -1.213 -5.993 1.00 0.00 C ATOM 310 O HIS A 38 90.788 -1.284 -5.402 1.00 0.00 O ATOM 311 CB HIS A 38 92.792 1.026 -5.317 1.00 0.00 C ATOM 312 CG HIS A 38 91.636 1.533 -4.522 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.995 2.723 -4.769 1.00 0.00 N ATOM 314 CD2 HIS A 38 91.040 1.002 -3.432 1.00 0.00 C ATOM 315 CE1 HIS A 38 90.043 2.877 -3.833 1.00 0.00 C ATOM 316 NE2 HIS A 38 90.031 1.856 -2.983 1.00 0.00 N ATOM 0 H HIS A 38 90.506 0.849 -6.987 1.00 0.00 H new ATOM 0 HA HIS A 38 93.318 -0.076 -7.056 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.461 0.480 -4.653 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.352 1.878 -5.704 1.00 0.00 H new ATOM 0 HD1 HIS A 38 91.204 3.373 -5.527 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.304 0.059 -2.977 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.373 3.723 -3.779 1.00 0.00 H new ATOM 324 N ARG A 39 92.613 -2.273 -6.281 1.00 0.00 N ATOM 325 CA ARG A 39 92.217 -3.622 -5.909 1.00 0.00 C ATOM 326 C ARG A 39 92.042 -3.776 -4.404 1.00 0.00 C ATOM 327 O ARG A 39 91.242 -4.598 -3.958 1.00 0.00 O ATOM 328 CB ARG A 39 93.252 -4.629 -6.414 1.00 0.00 C ATOM 329 CG ARG A 39 92.984 -5.119 -7.826 1.00 0.00 C ATOM 330 CD ARG A 39 92.069 -6.335 -7.833 1.00 0.00 C ATOM 331 NE ARG A 39 90.969 -6.183 -8.783 1.00 0.00 N ATOM 332 CZ ARG A 39 90.331 -7.205 -9.349 1.00 0.00 C ATOM 333 NH1 ARG A 39 90.670 -8.456 -9.061 1.00 0.00 N ATOM 334 NH2 ARG A 39 89.346 -6.975 -10.208 1.00 0.00 N ATOM 0 H ARG A 39 93.504 -2.220 -6.775 1.00 0.00 H new ATOM 0 HA ARG A 39 91.251 -3.817 -6.375 1.00 0.00 H new ATOM 0 HB2 ARG A 39 94.240 -4.170 -6.379 1.00 0.00 H new ATOM 0 HB3 ARG A 39 93.274 -5.485 -5.739 1.00 0.00 H new ATOM 0 HG2 ARG A 39 92.530 -4.318 -8.410 1.00 0.00 H new ATOM 0 HG3 ARG A 39 93.928 -5.370 -8.310 1.00 0.00 H new ATOM 0 HD2 ARG A 39 92.648 -7.223 -8.086 1.00 0.00 H new ATOM 0 HD3 ARG A 39 91.666 -6.492 -6.833 1.00 0.00 H new ATOM 0 HE ARG A 39 90.673 -5.238 -9.027 1.00 0.00 H new ATOM 0 HH11 ARG A 39 91.425 -8.641 -8.401 1.00 0.00 H new ATOM 0 HH12 ARG A 39 90.175 -9.232 -9.500 1.00 0.00 H new ATOM 0 HH21 ARG A 39 89.079 -6.017 -10.433 1.00 0.00 H new ATOM 0 HH22 ARG A 39 88.856 -7.757 -10.643 1.00 0.00 H new ATOM 348 N SER A 40 92.783 -2.995 -3.615 1.00 0.00 N ATOM 349 CA SER A 40 92.682 -3.097 -2.160 1.00 0.00 C ATOM 350 C SER A 40 93.685 -2.201 -1.439 1.00 0.00 C ATOM 351 O SER A 40 94.655 -2.689 -0.864 1.00 0.00 O ATOM 352 CB SER A 40 92.901 -4.549 -1.717 1.00 0.00 C ATOM 353 OG SER A 40 94.280 -4.877 -1.697 1.00 0.00 O ATOM 0 H SER A 40 93.447 -2.298 -3.952 1.00 0.00 H new ATOM 0 HA SER A 40 91.680 -2.763 -1.890 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.475 -4.697 -0.725 1.00 0.00 H new ATOM 0 HB3 SER A 40 92.374 -5.222 -2.394 1.00 0.00 H new ATOM 0 HG SER A 40 94.733 -4.344 -1.011 1.00 0.00 H new ATOM 359 N LEU A 41 93.436 -0.893 -1.438 1.00 0.00 N ATOM 360 CA LEU A 41 94.319 0.053 -0.753 1.00 0.00 C ATOM 361 C LEU A 41 95.569 0.356 -1.569 1.00 0.00 C ATOM 362 O LEU A 41 96.257 1.343 -1.307 1.00 0.00 O ATOM 363 CB LEU A 41 94.719 -0.469 0.632 1.00 0.00 C ATOM 364 CG LEU A 41 93.583 -1.120 1.428 1.00 0.00 C ATOM 365 CD1 LEU A 41 93.898 -2.580 1.724 1.00 0.00 C ATOM 366 CD2 LEU A 41 93.331 -0.357 2.720 1.00 0.00 C ATOM 0 H LEU A 41 92.635 -0.464 -1.901 1.00 0.00 H new ATOM 0 HA LEU A 41 93.756 0.979 -0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 41 95.522 -1.196 0.512 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.123 0.359 1.214 1.00 0.00 H new ATOM 0 HG LEU A 41 92.678 -1.082 0.822 1.00 0.00 H new ATOM 0 HD11 LEU A 41 93.078 -3.022 2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 41 94.026 -3.122 0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 41 94.817 -2.643 2.307 1.00 0.00 H new ATOM 0 HD21 LEU A 41 92.521 -0.834 3.272 1.00 0.00 H new ATOM 0 HD22 LEU A 41 94.236 -0.361 3.328 1.00 0.00 H new ATOM 0 HD23 LEU A 41 93.055 0.672 2.487 1.00 0.00 H new ATOM 378 N SER A 42 95.854 -0.471 -2.579 1.00 0.00 N ATOM 379 CA SER A 42 97.014 -0.245 -3.436 1.00 0.00 C ATOM 380 C SER A 42 97.031 1.205 -3.916 1.00 0.00 C ATOM 381 O SER A 42 98.077 1.747 -4.272 1.00 0.00 O ATOM 382 CB SER A 42 96.990 -1.200 -4.632 1.00 0.00 C ATOM 383 OG SER A 42 97.997 -2.190 -4.513 1.00 0.00 O ATOM 0 H SER A 42 95.302 -1.294 -2.819 1.00 0.00 H new ATOM 0 HA SER A 42 97.919 -0.438 -2.860 1.00 0.00 H new ATOM 0 HB2 SER A 42 96.012 -1.677 -4.701 1.00 0.00 H new ATOM 0 HB3 SER A 42 97.136 -0.637 -5.554 1.00 0.00 H new ATOM 0 HG SER A 42 97.960 -2.789 -5.288 1.00 0.00 H new ATOM 389 N GLY A 43 95.851 1.824 -3.906 1.00 0.00 N ATOM 390 CA GLY A 43 95.714 3.198 -4.308 1.00 0.00 C ATOM 391 C GLY A 43 94.836 3.947 -3.344 1.00 0.00 C ATOM 392 O GLY A 43 95.318 4.602 -2.422 1.00 0.00 O ATOM 0 H GLY A 43 94.978 1.380 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.696 3.668 -4.355 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.289 3.249 -5.310 1.00 0.00 H new ATOM 396 N CYS A 44 93.536 3.810 -3.553 1.00 0.00 N ATOM 397 CA CYS A 44 92.531 4.455 -2.694 1.00 0.00 C ATOM 398 C CYS A 44 92.863 5.937 -2.462 1.00 0.00 C ATOM 399 O CYS A 44 93.826 6.255 -1.765 1.00 0.00 O ATOM 400 CB CYS A 44 92.448 3.730 -1.351 1.00 0.00 C ATOM 401 SG CYS A 44 90.826 3.864 -0.542 1.00 0.00 S ATOM 0 H CYS A 44 93.141 3.256 -4.313 1.00 0.00 H new ATOM 0 HA CYS A 44 91.568 4.396 -3.202 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.682 2.676 -1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.210 4.133 -0.684 1.00 0.00 H new ATOM 406 N PRO A 45 92.069 6.869 -3.039 1.00 0.00 N ATOM 407 CA PRO A 45 92.286 8.308 -2.905 1.00 0.00 C ATOM 408 C PRO A 45 91.341 8.965 -1.916 1.00 0.00 C ATOM 409 O PRO A 45 90.956 10.118 -2.102 1.00 0.00 O ATOM 410 CB PRO A 45 91.915 8.774 -4.300 1.00 0.00 C ATOM 411 CG PRO A 45 90.728 7.923 -4.650 1.00 0.00 C ATOM 412 CD PRO A 45 90.883 6.619 -3.877 1.00 0.00 C ATOM 0 HA PRO A 45 93.288 8.549 -2.550 1.00 0.00 H new ATOM 0 HB2 PRO A 45 91.667 9.835 -4.316 1.00 0.00 H new ATOM 0 HB3 PRO A 45 92.735 8.628 -5.003 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.799 8.425 -4.380 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.689 7.735 -5.723 1.00 0.00 H new ATOM 0 HD2 PRO A 45 90.002 6.400 -3.274 1.00 0.00 H new ATOM 0 HD3 PRO A 45 91.032 5.770 -4.544 1.00 0.00 H new ATOM 420 N HIS A 46 90.917 8.229 -0.908 1.00 0.00 N ATOM 421 CA HIS A 46 89.966 8.763 0.041 1.00 0.00 C ATOM 422 C HIS A 46 90.623 9.285 1.325 1.00 0.00 C ATOM 423 O HIS A 46 90.961 10.465 1.410 1.00 0.00 O ATOM 424 CB HIS A 46 88.930 7.694 0.342 1.00 0.00 C ATOM 425 CG HIS A 46 88.327 7.070 -0.886 1.00 0.00 C ATOM 426 ND1 HIS A 46 87.621 7.803 -1.808 1.00 0.00 N ATOM 427 CD2 HIS A 46 88.346 5.776 -1.281 1.00 0.00 C ATOM 428 CE1 HIS A 46 87.234 6.935 -2.736 1.00 0.00 C ATOM 429 NE2 HIS A 46 87.651 5.699 -2.453 1.00 0.00 N ATOM 0 H HIS A 46 91.213 7.270 -0.727 1.00 0.00 H new ATOM 0 HA HIS A 46 89.487 9.633 -0.409 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.392 6.913 0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.134 8.132 0.944 1.00 0.00 H new ATOM 0 HD2 HIS A 46 88.823 4.956 -0.765 1.00 0.00 H new ATOM 0 HE1 HIS A 46 86.655 7.196 -3.609 1.00 0.00 H new ATOM 0 HE2 HIS A 46 87.483 4.859 -3.006 1.00 0.00 H new ATOM 437 N LYS A 47 90.758 8.425 2.336 1.00 0.00 N ATOM 438 CA LYS A 47 91.329 8.830 3.614 1.00 0.00 C ATOM 439 C LYS A 47 91.794 7.630 4.403 1.00 0.00 C ATOM 440 O LYS A 47 92.989 7.359 4.515 1.00 0.00 O ATOM 441 CB LYS A 47 90.281 9.595 4.421 1.00 0.00 C ATOM 442 CG LYS A 47 90.287 11.093 4.182 1.00 0.00 C ATOM 443 CD LYS A 47 91.619 11.714 4.571 1.00 0.00 C ATOM 444 CE LYS A 47 91.543 13.233 4.589 1.00 0.00 C ATOM 445 NZ LYS A 47 92.876 13.854 4.823 1.00 0.00 N ATOM 0 H LYS A 47 90.479 7.445 2.291 1.00 0.00 H new ATOM 0 HA LYS A 47 92.190 9.470 3.420 1.00 0.00 H new ATOM 0 HB2 LYS A 47 89.293 9.203 4.178 1.00 0.00 H new ATOM 0 HB3 LYS A 47 90.446 9.407 5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 47 90.083 11.296 3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 47 89.486 11.557 4.757 1.00 0.00 H new ATOM 0 HD2 LYS A 47 91.917 11.352 5.555 1.00 0.00 H new ATOM 0 HD3 LYS A 47 92.389 11.396 3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 47 91.139 13.587 3.641 1.00 0.00 H new ATOM 0 HE3 LYS A 47 90.852 13.552 5.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 92.780 14.890 4.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 93.251 13.536 5.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 93.529 13.570 4.065 1.00 0.00 H new ATOM 459 N ASP A 48 90.813 6.936 4.941 1.00 0.00 N ATOM 460 CA ASP A 48 90.999 5.751 5.757 1.00 0.00 C ATOM 461 C ASP A 48 89.767 5.544 6.619 1.00 0.00 C ATOM 462 O ASP A 48 89.484 4.439 7.079 1.00 0.00 O ATOM 463 CB ASP A 48 92.211 5.912 6.654 1.00 0.00 C ATOM 464 CG ASP A 48 92.667 4.604 7.268 1.00 0.00 C ATOM 465 OD1 ASP A 48 92.666 3.582 6.553 1.00 0.00 O ATOM 466 OD2 ASP A 48 93.025 4.602 8.466 1.00 0.00 O ATOM 0 H ASP A 48 89.832 7.188 4.819 1.00 0.00 H new ATOM 0 HA ASP A 48 91.153 4.891 5.105 1.00 0.00 H new ATOM 0 HB2 ASP A 48 93.030 6.342 6.077 1.00 0.00 H new ATOM 0 HB3 ASP A 48 91.977 6.619 7.450 1.00 0.00 H new ATOM 471 N ARG A 49 89.051 6.639 6.832 1.00 0.00 N ATOM 472 CA ARG A 49 87.839 6.633 7.651 1.00 0.00 C ATOM 473 C ARG A 49 86.806 5.630 7.147 1.00 0.00 C ATOM 474 O ARG A 49 86.452 5.623 5.968 1.00 0.00 O ATOM 475 CB ARG A 49 87.227 8.035 7.701 1.00 0.00 C ATOM 476 CG ARG A 49 88.240 9.129 8.007 1.00 0.00 C ATOM 477 CD ARG A 49 88.389 10.099 6.845 1.00 0.00 C ATOM 478 NE ARG A 49 87.489 11.242 6.969 1.00 0.00 N ATOM 479 CZ ARG A 49 87.791 12.360 7.626 1.00 0.00 C ATOM 480 NH1 ARG A 49 88.965 12.489 8.232 1.00 0.00 N ATOM 481 NH2 ARG A 49 86.912 13.352 7.684 1.00 0.00 N ATOM 0 H ARG A 49 89.289 7.553 6.446 1.00 0.00 H new ATOM 0 HA ARG A 49 88.130 6.325 8.655 1.00 0.00 H new ATOM 0 HB2 ARG A 49 86.751 8.249 6.744 1.00 0.00 H new ATOM 0 HB3 ARG A 49 86.444 8.054 8.459 1.00 0.00 H new ATOM 0 HG2 ARG A 49 87.929 9.674 8.898 1.00 0.00 H new ATOM 0 HG3 ARG A 49 89.207 8.678 8.230 1.00 0.00 H new ATOM 0 HD2 ARG A 49 89.419 10.452 6.797 1.00 0.00 H new ATOM 0 HD3 ARG A 49 88.187 9.578 5.909 1.00 0.00 H new ATOM 0 HE ARG A 49 86.573 11.180 6.525 1.00 0.00 H new ATOM 0 HH11 ARG A 49 89.644 11.728 8.196 1.00 0.00 H new ATOM 0 HH12 ARG A 49 89.188 13.349 8.733 1.00 0.00 H new ATOM 0 HH21 ARG A 49 86.006 13.258 7.226 1.00 0.00 H new ATOM 0 HH22 ARG A 49 87.142 14.209 8.187 1.00 0.00 H new ATOM 495 N VAL A 50 86.312 4.797 8.074 1.00 0.00 N ATOM 496 CA VAL A 50 85.298 3.777 7.772 1.00 0.00 C ATOM 497 C VAL A 50 84.385 4.203 6.624 1.00 0.00 C ATOM 498 O VAL A 50 84.192 3.449 5.671 1.00 0.00 O ATOM 499 CB VAL A 50 84.412 3.444 8.997 1.00 0.00 C ATOM 500 CG1 VAL A 50 83.759 2.083 8.823 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.210 3.486 10.293 1.00 0.00 C ATOM 0 H VAL A 50 86.603 4.811 9.051 1.00 0.00 H new ATOM 0 HA VAL A 50 85.861 2.889 7.485 1.00 0.00 H new ATOM 0 HB VAL A 50 83.635 4.205 9.061 1.00 0.00 H new ATOM 0 HG11 VAL A 50 83.139 1.863 9.692 1.00 0.00 H new ATOM 0 HG12 VAL A 50 83.138 2.089 7.927 1.00 0.00 H new ATOM 0 HG13 VAL A 50 84.530 1.319 8.725 1.00 0.00 H new ATOM 0 HG21 VAL A 50 84.555 3.247 11.131 1.00 0.00 H new ATOM 0 HG22 VAL A 50 86.019 2.758 10.246 1.00 0.00 H new ATOM 0 HG23 VAL A 50 85.627 4.483 10.431 1.00 0.00 H new ATOM 511 N PRO A 51 83.813 5.423 6.693 1.00 0.00 N ATOM 512 CA PRO A 51 82.927 5.933 5.640 1.00 0.00 C ATOM 513 C PRO A 51 83.566 5.824 4.256 1.00 0.00 C ATOM 514 O PRO A 51 84.604 5.186 4.098 1.00 0.00 O ATOM 515 CB PRO A 51 82.720 7.398 6.034 1.00 0.00 C ATOM 516 CG PRO A 51 82.918 7.420 7.507 1.00 0.00 C ATOM 517 CD PRO A 51 83.984 6.402 7.789 1.00 0.00 C ATOM 0 HA PRO A 51 81.997 5.369 5.567 1.00 0.00 H new ATOM 0 HB2 PRO A 51 83.433 8.049 5.528 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.723 7.745 5.763 1.00 0.00 H new ATOM 0 HG2 PRO A 51 83.223 8.410 7.846 1.00 0.00 H new ATOM 0 HG3 PRO A 51 81.994 7.174 8.030 1.00 0.00 H new ATOM 0 HD2 PRO A 51 84.979 6.847 7.780 1.00 0.00 H new ATOM 0 HD3 PRO A 51 83.851 5.939 8.767 1.00 0.00 H new ATOM 525 N PRO A 52 82.948 6.435 3.229 1.00 0.00 N ATOM 526 CA PRO A 52 83.463 6.390 1.852 1.00 0.00 C ATOM 527 C PRO A 52 84.941 6.768 1.737 1.00 0.00 C ATOM 528 O PRO A 52 85.277 7.770 1.110 1.00 0.00 O ATOM 529 CB PRO A 52 82.595 7.416 1.121 1.00 0.00 C ATOM 530 CG PRO A 52 81.320 7.442 1.884 1.00 0.00 C ATOM 531 CD PRO A 52 81.693 7.208 3.322 1.00 0.00 C ATOM 0 HA PRO A 52 83.411 5.381 1.444 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.069 8.398 1.107 1.00 0.00 H new ATOM 0 HB3 PRO A 52 82.430 7.127 0.083 1.00 0.00 H new ATOM 0 HG2 PRO A 52 80.812 8.399 1.763 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.636 6.671 1.528 1.00 0.00 H new ATOM 0 HD2 PRO A 52 81.838 8.146 3.857 1.00 0.00 H new ATOM 0 HD3 PRO A 52 80.919 6.654 3.853 1.00 0.00 H new ATOM 539 N GLU A 53 85.823 5.956 2.328 1.00 0.00 N ATOM 540 CA GLU A 53 87.247 6.211 2.268 1.00 0.00 C ATOM 541 C GLU A 53 88.033 4.909 2.064 1.00 0.00 C ATOM 542 O GLU A 53 88.045 4.369 0.966 1.00 0.00 O ATOM 543 CB GLU A 53 87.722 6.993 3.505 1.00 0.00 C ATOM 544 CG GLU A 53 86.844 8.185 3.872 1.00 0.00 C ATOM 545 CD GLU A 53 87.129 9.429 3.050 1.00 0.00 C ATOM 546 OE1 GLU A 53 86.842 9.421 1.837 1.00 0.00 O ATOM 547 OE2 GLU A 53 87.626 10.420 3.624 1.00 0.00 O ATOM 0 H GLU A 53 85.566 5.119 2.851 1.00 0.00 H new ATOM 0 HA GLU A 53 87.445 6.840 1.400 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.764 6.313 4.356 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.738 7.346 3.328 1.00 0.00 H new ATOM 0 HG2 GLU A 53 85.798 7.907 3.744 1.00 0.00 H new ATOM 0 HG3 GLU A 53 86.985 8.418 4.928 1.00 0.00 H new ATOM 554 N ILE A 54 88.703 4.415 3.095 1.00 0.00 N ATOM 555 CA ILE A 54 89.487 3.173 2.973 1.00 0.00 C ATOM 556 C ILE A 54 89.151 2.185 4.090 1.00 0.00 C ATOM 557 O ILE A 54 89.399 0.985 3.961 1.00 0.00 O ATOM 558 CB ILE A 54 91.017 3.423 3.004 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.373 4.806 2.440 1.00 0.00 C ATOM 560 CG2 ILE A 54 91.756 2.317 2.250 1.00 0.00 C ATOM 561 CD1 ILE A 54 92.818 4.939 1.994 1.00 0.00 C ATOM 0 H ILE A 54 88.726 4.843 4.021 1.00 0.00 H new ATOM 0 HA ILE A 54 89.214 2.757 2.003 1.00 0.00 H new ATOM 0 HB ILE A 54 91.338 3.404 4.045 1.00 0.00 H new ATOM 0 HG12 ILE A 54 90.721 5.020 1.593 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.167 5.560 3.199 1.00 0.00 H new ATOM 0 HG21 ILE A 54 92.829 2.509 2.282 1.00 0.00 H new ATOM 0 HG22 ILE A 54 91.545 1.355 2.717 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.422 2.298 1.213 1.00 0.00 H new ATOM 0 HD11 ILE A 54 92.989 5.944 1.608 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.479 4.759 2.842 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.026 4.210 1.211 1.00 0.00 H new ATOM 573 N LEU A 55 88.600 2.697 5.188 1.00 0.00 N ATOM 574 CA LEU A 55 88.244 1.864 6.334 1.00 0.00 C ATOM 575 C LEU A 55 89.453 1.076 6.852 1.00 0.00 C ATOM 576 O LEU A 55 89.300 0.136 7.629 1.00 0.00 O ATOM 577 CB LEU A 55 87.112 0.899 5.952 1.00 0.00 C ATOM 578 CG LEU A 55 86.327 0.301 7.126 1.00 0.00 C ATOM 579 CD1 LEU A 55 84.872 0.089 6.739 1.00 0.00 C ATOM 580 CD2 LEU A 55 86.950 -1.015 7.576 1.00 0.00 C ATOM 0 H LEU A 55 88.390 3.688 5.308 1.00 0.00 H new ATOM 0 HA LEU A 55 87.905 2.522 7.134 1.00 0.00 H new ATOM 0 HB2 LEU A 55 86.413 1.426 5.302 1.00 0.00 H new ATOM 0 HB3 LEU A 55 87.536 0.082 5.368 1.00 0.00 H new ATOM 0 HG LEU A 55 86.369 1.004 7.958 1.00 0.00 H new ATOM 0 HD11 LEU A 55 84.329 -0.336 7.583 1.00 0.00 H new ATOM 0 HD12 LEU A 55 84.426 1.045 6.464 1.00 0.00 H new ATOM 0 HD13 LEU A 55 84.817 -0.594 5.891 1.00 0.00 H new ATOM 0 HD21 LEU A 55 86.378 -1.422 8.410 1.00 0.00 H new ATOM 0 HD22 LEU A 55 86.940 -1.724 6.748 1.00 0.00 H new ATOM 0 HD23 LEU A 55 87.978 -0.841 7.892 1.00 0.00 H new ATOM 592 N ALA A 56 90.657 1.463 6.426 1.00 0.00 N ATOM 593 CA ALA A 56 91.879 0.784 6.857 1.00 0.00 C ATOM 594 C ALA A 56 91.729 -0.734 6.798 1.00 0.00 C ATOM 595 O ALA A 56 92.400 -1.457 7.532 1.00 0.00 O ATOM 596 CB ALA A 56 92.253 1.225 8.265 1.00 0.00 C ATOM 0 H ALA A 56 90.811 2.241 5.785 1.00 0.00 H new ATOM 0 HA ALA A 56 92.678 1.063 6.170 1.00 0.00 H new ATOM 0 HB1 ALA A 56 93.164 0.714 8.576 1.00 0.00 H new ATOM 0 HB2 ALA A 56 92.419 2.302 8.277 1.00 0.00 H new ATOM 0 HB3 ALA A 56 91.444 0.975 8.951 1.00 0.00 H new ATOM 602 N MET A 57 90.836 -1.205 5.925 1.00 0.00 N ATOM 603 CA MET A 57 90.581 -2.637 5.760 1.00 0.00 C ATOM 604 C MET A 57 90.470 -3.347 7.113 1.00 0.00 C ATOM 605 O MET A 57 89.375 -3.499 7.655 1.00 0.00 O ATOM 606 CB MET A 57 91.679 -3.278 4.908 1.00 0.00 C ATOM 607 CG MET A 57 91.273 -3.488 3.458 1.00 0.00 C ATOM 608 SD MET A 57 91.876 -5.049 2.785 1.00 0.00 S ATOM 609 CE MET A 57 90.647 -6.188 3.421 1.00 0.00 C ATOM 0 H MET A 57 90.273 -0.610 5.317 1.00 0.00 H new ATOM 0 HA MET A 57 89.625 -2.749 5.248 1.00 0.00 H new ATOM 0 HB2 MET A 57 92.568 -2.648 4.941 1.00 0.00 H new ATOM 0 HB3 MET A 57 91.952 -4.239 5.344 1.00 0.00 H new ATOM 0 HG2 MET A 57 90.186 -3.460 3.382 1.00 0.00 H new ATOM 0 HG3 MET A 57 91.656 -2.665 2.855 1.00 0.00 H new ATOM 0 HE1 MET A 57 91.142 -6.984 3.977 1.00 0.00 H new ATOM 0 HE2 MET A 57 89.964 -5.654 4.082 1.00 0.00 H new ATOM 0 HE3 MET A 57 90.086 -6.619 2.591 1.00 0.00 H new ATOM 619 N HIS A 58 91.607 -3.779 7.655 1.00 0.00 N ATOM 620 CA HIS A 58 91.630 -4.464 8.942 1.00 0.00 C ATOM 621 C HIS A 58 92.582 -3.764 9.905 1.00 0.00 C ATOM 622 O HIS A 58 93.399 -2.940 9.494 1.00 0.00 O ATOM 623 CB HIS A 58 92.050 -5.925 8.762 1.00 0.00 C ATOM 624 CG HIS A 58 93.394 -6.088 8.126 1.00 0.00 C ATOM 625 ND1 HIS A 58 94.500 -6.432 8.866 1.00 0.00 N ATOM 626 CD2 HIS A 58 93.758 -5.945 6.828 1.00 0.00 C ATOM 627 CE1 HIS A 58 95.505 -6.488 8.009 1.00 0.00 C ATOM 628 NE2 HIS A 58 95.103 -6.201 6.763 1.00 0.00 N ATOM 0 H HIS A 58 92.523 -3.666 7.222 1.00 0.00 H new ATOM 0 HA HIS A 58 90.624 -4.435 9.362 1.00 0.00 H new ATOM 0 HB2 HIS A 58 92.056 -6.415 9.736 1.00 0.00 H new ATOM 0 HB3 HIS A 58 91.305 -6.436 8.153 1.00 0.00 H new ATOM 0 HD2 HIS A 58 93.112 -5.680 6.004 1.00 0.00 H new ATOM 0 HE1 HIS A 58 96.521 -6.734 8.279 1.00 0.00 H new ATOM 0 HE2 HIS A 58 95.686 -6.178 5.927 1.00 0.00 H new ATOM 636 N GLU A 59 92.473 -4.093 11.188 1.00 0.00 N ATOM 637 CA GLU A 59 93.325 -3.491 12.205 1.00 0.00 C ATOM 638 C GLU A 59 93.163 -1.973 12.227 1.00 0.00 C ATOM 639 O GLU A 59 93.742 -1.265 11.401 1.00 0.00 O ATOM 640 CB GLU A 59 94.791 -3.853 11.952 1.00 0.00 C ATOM 641 CG GLU A 59 95.184 -5.214 12.499 1.00 0.00 C ATOM 642 CD GLU A 59 96.573 -5.638 12.060 1.00 0.00 C ATOM 643 OE1 GLU A 59 97.510 -4.823 12.187 1.00 0.00 O ATOM 644 OE2 GLU A 59 96.722 -6.786 11.591 1.00 0.00 O ATOM 0 H GLU A 59 91.803 -4.773 11.547 1.00 0.00 H new ATOM 0 HA GLU A 59 93.020 -3.885 13.175 1.00 0.00 H new ATOM 0 HB2 GLU A 59 94.982 -3.833 10.879 1.00 0.00 H new ATOM 0 HB3 GLU A 59 95.428 -3.092 12.403 1.00 0.00 H new ATOM 0 HG2 GLU A 59 95.142 -5.190 13.588 1.00 0.00 H new ATOM 0 HG3 GLU A 59 94.459 -5.958 12.168 1.00 0.00 H new ATOM 651 N ASN A 60 92.372 -1.481 13.175 1.00 0.00 N ATOM 652 CA ASN A 60 92.134 -0.048 13.304 1.00 0.00 C ATOM 653 C ASN A 60 91.490 0.517 12.042 1.00 0.00 C ATOM 654 O ASN A 60 91.437 -0.147 11.007 1.00 0.00 O ATOM 655 CB ASN A 60 93.443 0.686 13.597 1.00 0.00 C ATOM 656 CG ASN A 60 93.215 2.029 14.266 1.00 0.00 C ATOM 657 OD1 ASN A 60 92.182 2.250 14.899 1.00 0.00 O ATOM 658 ND2 ASN A 60 94.180 2.930 14.129 1.00 0.00 N ATOM 0 H ASN A 60 91.885 -2.053 13.865 1.00 0.00 H new ATOM 0 HA ASN A 60 91.447 0.104 14.137 1.00 0.00 H new ATOM 0 HB2 ASN A 60 94.069 0.065 14.238 1.00 0.00 H new ATOM 0 HB3 ASN A 60 93.989 0.835 12.666 1.00 0.00 H new ATOM 0 HD21 ASN A 60 94.083 3.850 14.558 1.00 0.00 H new ATOM 0 HD22 ASN A 60 95.019 2.702 13.595 1.00 0.00 H new ATOM 665 N VAL A 61 91.000 1.748 12.139 1.00 0.00 N ATOM 666 CA VAL A 61 90.352 2.410 11.013 1.00 0.00 C ATOM 667 C VAL A 61 90.137 3.890 11.317 1.00 0.00 C ATOM 668 O VAL A 61 90.253 4.308 12.468 1.00 0.00 O ATOM 669 CB VAL A 61 88.998 1.751 10.693 1.00 0.00 C ATOM 670 CG1 VAL A 61 88.048 1.864 11.875 1.00 0.00 C ATOM 671 CG2 VAL A 61 88.385 2.369 9.450 1.00 0.00 C ATOM 0 H VAL A 61 91.040 2.309 12.990 1.00 0.00 H new ATOM 0 HA VAL A 61 91.006 2.310 10.146 1.00 0.00 H new ATOM 0 HB VAL A 61 89.172 0.692 10.500 1.00 0.00 H new ATOM 0 HG11 VAL A 61 87.098 1.391 11.625 1.00 0.00 H new ATOM 0 HG12 VAL A 61 88.484 1.366 12.741 1.00 0.00 H new ATOM 0 HG13 VAL A 61 87.880 2.916 12.107 1.00 0.00 H new ATOM 0 HG21 VAL A 61 87.429 1.890 9.240 1.00 0.00 H new ATOM 0 HG22 VAL A 61 88.229 3.435 9.613 1.00 0.00 H new ATOM 0 HG23 VAL A 61 89.056 2.226 8.603 1.00 0.00 H new ATOM 681 N LEU A 62 89.811 4.686 10.296 1.00 0.00 N ATOM 682 CA LEU A 62 89.582 6.111 10.512 1.00 0.00 C ATOM 683 C LEU A 62 90.841 6.809 11.012 1.00 0.00 C ATOM 684 O LEU A 62 91.415 6.430 12.033 1.00 0.00 O ATOM 685 CB LEU A 62 88.439 6.320 11.508 1.00 0.00 C ATOM 686 CG LEU A 62 87.776 7.700 11.464 1.00 0.00 C ATOM 687 CD1 LEU A 62 86.265 7.572 11.584 1.00 0.00 C ATOM 688 CD2 LEU A 62 88.327 8.590 12.568 1.00 0.00 C ATOM 0 H LEU A 62 89.702 4.374 9.331 1.00 0.00 H new ATOM 0 HA LEU A 62 89.309 6.552 9.553 1.00 0.00 H new ATOM 0 HB2 LEU A 62 87.677 5.563 11.325 1.00 0.00 H new ATOM 0 HB3 LEU A 62 88.821 6.151 12.515 1.00 0.00 H new ATOM 0 HG LEU A 62 88.005 8.161 10.503 1.00 0.00 H new ATOM 0 HD11 LEU A 62 85.812 8.563 11.551 1.00 0.00 H new ATOM 0 HD12 LEU A 62 85.884 6.971 10.758 1.00 0.00 H new ATOM 0 HD13 LEU A 62 86.015 7.090 12.529 1.00 0.00 H new ATOM 0 HD21 LEU A 62 87.845 9.567 12.522 1.00 0.00 H new ATOM 0 HD22 LEU A 62 88.129 8.132 13.537 1.00 0.00 H new ATOM 0 HD23 LEU A 62 89.402 8.709 12.436 1.00 0.00 H new ATOM 700 N LYS A 63 91.258 7.839 10.285 1.00 0.00 N ATOM 701 CA LYS A 63 92.446 8.605 10.646 1.00 0.00 C ATOM 702 C LYS A 63 92.257 9.295 11.994 1.00 0.00 C ATOM 703 O LYS A 63 91.560 10.331 12.035 1.00 0.00 O ATOM 704 CB LYS A 63 92.749 9.645 9.565 1.00 0.00 C ATOM 705 CG LYS A 63 94.153 10.219 9.649 1.00 0.00 C ATOM 706 CD LYS A 63 94.221 11.379 10.629 1.00 0.00 C ATOM 707 CE LYS A 63 95.278 12.392 10.220 1.00 0.00 C ATOM 708 NZ LYS A 63 94.687 13.555 9.504 1.00 0.00 N ATOM 709 OXT LYS A 63 92.809 8.794 12.996 1.00 0.00 O ATOM 0 H LYS A 63 90.790 8.164 9.439 1.00 0.00 H new ATOM 0 HA LYS A 63 93.287 7.916 10.726 1.00 0.00 H new ATOM 0 HB2 LYS A 63 92.610 9.189 8.585 1.00 0.00 H new ATOM 0 HB3 LYS A 63 92.028 10.459 9.643 1.00 0.00 H new ATOM 0 HG2 LYS A 63 94.849 9.439 9.958 1.00 0.00 H new ATOM 0 HG3 LYS A 63 94.470 10.556 8.662 1.00 0.00 H new ATOM 0 HD2 LYS A 63 93.248 11.868 10.684 1.00 0.00 H new ATOM 0 HD3 LYS A 63 94.444 11.001 11.627 1.00 0.00 H new ATOM 0 HE2 LYS A 63 95.807 12.742 11.106 1.00 0.00 H new ATOM 0 HE3 LYS A 63 96.015 11.908 9.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 95.441 14.222 9.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 94.204 13.224 8.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 94.002 14.033 10.124 1.00 0.00 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.520 2.022 -1.043 1.00 0.00 ZN