USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 232 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 26 HIS HE2 : A 26 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD Set 1.1: A 18 THR OG1 : rot 180:sc= -0.0217 USER MOD Set 1.2: A 19 THR OG1 : rot -52:sc= 0.74 USER MOD Set 1.3: A 22 ASN :FLIP amide:sc= -0.356 F(o=-1.4,f=0.36) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 63:sc= 0.0357 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 80:sc= 1.39 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= -0.0171 (180deg=-0.181) USER MOD Single : A 31 THR OG1 : rot -47:sc= 0.49 USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00288 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.676 -13.380 6.631 1.00 0.00 N ATOM 2 CA GLY A 1 -13.487 -12.143 6.529 1.00 0.00 C ATOM 3 C GLY A 1 -12.755 -11.046 5.783 1.00 0.00 C ATOM 4 O GLY A 1 -12.667 -9.914 6.260 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.213 -14.105 7.148 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.453 -13.729 5.677 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.792 -13.175 7.140 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.425 -12.365 6.019 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.743 -11.793 7.529 1.00 0.00 H new ATOM 10 N SER A 2 -12.194 -11.395 4.626 1.00 0.00 N ATOM 11 CA SER A 2 -11.424 -10.457 3.811 1.00 0.00 C ATOM 12 C SER A 2 -12.318 -9.420 3.119 1.00 0.00 C ATOM 13 O SER A 2 -12.180 -9.166 1.921 1.00 0.00 O ATOM 14 CB SER A 2 -10.598 -11.219 2.773 1.00 0.00 C ATOM 15 OG SER A 2 -9.683 -12.101 3.407 1.00 0.00 O ATOM 0 H SER A 2 -12.260 -12.332 4.229 1.00 0.00 H new ATOM 0 HA SER A 2 -10.757 -9.914 4.481 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.261 -11.784 2.118 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.054 -10.513 2.145 1.00 0.00 H new ATOM 0 HG SER A 2 -9.166 -12.580 2.726 1.00 0.00 H new ATOM 20 N SER A 3 -13.180 -8.781 3.891 1.00 0.00 N ATOM 21 CA SER A 3 -14.037 -7.713 3.394 1.00 0.00 C ATOM 22 C SER A 3 -13.253 -6.405 3.231 1.00 0.00 C ATOM 23 O SER A 3 -13.618 -5.377 3.805 1.00 0.00 O ATOM 24 CB SER A 3 -15.222 -7.524 4.343 1.00 0.00 C ATOM 25 OG SER A 3 -14.778 -7.320 5.675 1.00 0.00 O ATOM 0 H SER A 3 -13.307 -8.987 4.882 1.00 0.00 H new ATOM 0 HA SER A 3 -14.411 -7.993 2.409 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.819 -6.671 4.020 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.869 -8.400 4.302 1.00 0.00 H new ATOM 0 HG SER A 3 -14.252 -6.494 5.722 1.00 0.00 H new ATOM 30 N GLY A 4 -12.128 -6.477 2.519 1.00 0.00 N ATOM 31 CA GLY A 4 -11.252 -5.329 2.368 1.00 0.00 C ATOM 32 C GLY A 4 -11.964 -4.089 1.852 1.00 0.00 C ATOM 33 O GLY A 4 -12.801 -4.162 0.947 1.00 0.00 O ATOM 0 H GLY A 4 -11.808 -7.319 2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.794 -5.102 3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.444 -5.586 1.683 1.00 0.00 H new ATOM 37 N LYS A 5 -11.635 -2.955 2.452 1.00 0.00 N ATOM 38 CA LYS A 5 -12.233 -1.682 2.090 1.00 0.00 C ATOM 39 C LYS A 5 -11.257 -0.885 1.197 1.00 0.00 C ATOM 40 O LYS A 5 -10.191 -1.371 0.845 1.00 0.00 O ATOM 41 CB LYS A 5 -12.586 -0.919 3.376 1.00 0.00 C ATOM 42 CG LYS A 5 -13.560 0.234 3.188 1.00 0.00 C ATOM 43 CD LYS A 5 -13.805 0.967 4.498 1.00 0.00 C ATOM 44 CE LYS A 5 -14.767 2.127 4.320 1.00 0.00 C ATOM 45 NZ LYS A 5 -14.984 2.871 5.589 1.00 0.00 N ATOM 0 H LYS A 5 -10.947 -2.893 3.202 1.00 0.00 H new ATOM 0 HA LYS A 5 -13.148 -1.835 1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -13.011 -1.621 4.093 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.667 -0.531 3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -13.165 0.930 2.447 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -14.505 -0.145 2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -14.206 0.271 5.235 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -12.858 1.337 4.891 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -14.378 2.808 3.563 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -15.722 1.753 3.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.647 3.655 5.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.380 2.229 6.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -14.077 3.251 5.928 1.00 0.00 H new ATOM 55 N ARG A 6 -11.667 0.293 0.761 1.00 0.00 N ATOM 56 CA ARG A 6 -10.876 1.104 -0.177 1.00 0.00 C ATOM 57 C ARG A 6 -9.685 1.880 0.453 1.00 0.00 C ATOM 58 O ARG A 6 -8.681 2.091 -0.229 1.00 0.00 O ATOM 59 CB ARG A 6 -11.808 2.066 -0.923 1.00 0.00 C ATOM 60 CG ARG A 6 -11.108 3.029 -1.878 1.00 0.00 C ATOM 61 CD ARG A 6 -10.314 2.319 -2.972 1.00 0.00 C ATOM 62 NE ARG A 6 -9.738 3.286 -3.912 1.00 0.00 N ATOM 63 CZ ARG A 6 -8.947 2.963 -4.936 1.00 0.00 C ATOM 64 NH1 ARG A 6 -8.583 1.701 -5.130 1.00 0.00 N ATOM 65 NH2 ARG A 6 -8.501 3.914 -5.752 1.00 0.00 N ATOM 0 H ARG A 6 -12.550 0.721 1.039 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.409 0.396 -0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -12.534 1.481 -1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -12.368 2.647 -0.190 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.852 3.677 -2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.436 3.671 -1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.518 1.725 -2.522 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.964 1.628 -3.508 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.957 4.272 -3.773 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.909 0.973 -4.494 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.978 1.460 -5.915 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.764 4.887 -5.594 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.896 3.671 -6.536 1.00 0.00 H new ATOM 76 N PRO A 7 -9.773 2.390 1.705 1.00 0.00 N ATOM 77 CA PRO A 7 -8.700 3.218 2.320 1.00 0.00 C ATOM 78 C PRO A 7 -7.444 2.438 2.713 1.00 0.00 C ATOM 79 O PRO A 7 -6.703 2.851 3.608 1.00 0.00 O ATOM 80 CB PRO A 7 -9.384 3.744 3.585 1.00 0.00 C ATOM 81 CG PRO A 7 -10.323 2.651 3.926 1.00 0.00 C ATOM 82 CD PRO A 7 -10.920 2.273 2.613 1.00 0.00 C ATOM 0 HA PRO A 7 -8.338 3.972 1.621 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.668 3.927 4.386 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.905 4.684 3.402 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.807 1.809 4.388 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.085 2.983 4.631 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.327 1.262 2.627 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.734 2.940 2.329 1.00 0.00 H new ATOM 87 N PHE A 8 -7.197 1.332 2.045 1.00 0.00 N ATOM 88 CA PHE A 8 -6.024 0.510 2.325 1.00 0.00 C ATOM 89 C PHE A 8 -4.849 0.929 1.448 1.00 0.00 C ATOM 90 O PHE A 8 -4.237 0.095 0.778 1.00 0.00 O ATOM 91 CB PHE A 8 -6.339 -0.968 2.098 1.00 0.00 C ATOM 92 CG PHE A 8 -7.383 -1.544 3.017 1.00 0.00 C ATOM 93 CD1 PHE A 8 -8.300 -0.734 3.663 1.00 0.00 C ATOM 94 CD2 PHE A 8 -7.449 -2.908 3.214 1.00 0.00 C ATOM 95 CE1 PHE A 8 -9.258 -1.272 4.494 1.00 0.00 C ATOM 96 CE2 PHE A 8 -8.406 -3.460 4.037 1.00 0.00 C ATOM 97 CZ PHE A 8 -9.317 -2.635 4.680 1.00 0.00 C ATOM 0 H PHE A 8 -7.793 0.974 1.298 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.751 0.657 3.370 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.671 -1.099 1.068 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.419 -1.542 2.212 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.264 0.335 3.514 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.740 -3.552 2.716 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.961 -0.626 4.999 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.447 -4.530 4.181 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.071 -3.061 5.325 1.00 0.00 H new ATOM 106 N VAL A 9 -4.570 2.223 1.409 1.00 0.00 N ATOM 107 CA VAL A 9 -3.502 2.730 0.563 1.00 0.00 C ATOM 108 C VAL A 9 -2.147 2.467 1.216 1.00 0.00 C ATOM 109 O VAL A 9 -2.011 2.529 2.440 1.00 0.00 O ATOM 110 CB VAL A 9 -3.657 4.241 0.264 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.357 5.084 1.491 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.781 4.658 -0.906 1.00 0.00 C ATOM 0 H VAL A 9 -5.063 2.935 1.948 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.563 2.200 -0.388 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.697 4.415 -0.011 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.475 6.139 1.245 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.046 4.818 2.292 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.333 4.900 1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.909 5.724 -1.095 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.737 4.454 -0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.068 4.095 -1.794 1.00 0.00 H new ATOM 122 N CYS A 10 -1.173 2.102 0.396 1.00 0.00 N ATOM 123 CA CYS A 10 0.152 1.759 0.872 1.00 0.00 C ATOM 124 C CYS A 10 0.822 2.938 1.567 1.00 0.00 C ATOM 125 O CYS A 10 0.829 4.062 1.059 1.00 0.00 O ATOM 126 CB CYS A 10 1.000 1.294 -0.301 1.00 0.00 C ATOM 127 SG CYS A 10 2.720 0.862 0.108 1.00 0.00 S ATOM 0 H CYS A 10 -1.282 2.036 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 10 0.057 0.957 1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.522 0.425 -0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.010 2.080 -1.056 1.00 0.00 H new ATOM 131 N ARG A 11 1.416 2.648 2.712 1.00 0.00 N ATOM 132 CA ARG A 11 2.136 3.638 3.488 1.00 0.00 C ATOM 133 C ARG A 11 3.383 4.097 2.748 1.00 0.00 C ATOM 134 O ARG A 11 3.811 5.242 2.885 1.00 0.00 O ATOM 135 CB ARG A 11 2.561 3.050 4.836 1.00 0.00 C ATOM 136 CG ARG A 11 1.421 2.414 5.607 1.00 0.00 C ATOM 137 CD ARG A 11 1.885 1.881 6.956 1.00 0.00 C ATOM 138 NE ARG A 11 2.423 2.941 7.813 1.00 0.00 N ATOM 139 CZ ARG A 11 2.933 2.737 9.026 1.00 0.00 C ATOM 140 NH1 ARG A 11 2.983 1.514 9.537 1.00 0.00 N ATOM 141 NH2 ARG A 11 3.392 3.764 9.727 1.00 0.00 N ATOM 0 H ARG A 11 1.411 1.717 3.129 1.00 0.00 H new ATOM 0 HA ARG A 11 1.470 4.487 3.645 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.337 2.303 4.669 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.004 3.839 5.444 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.629 3.148 5.758 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.994 1.600 5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.049 1.397 7.461 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.648 1.119 6.801 1.00 0.00 H new ATOM 0 HE ARG A 11 2.406 3.897 7.457 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.629 0.722 9.000 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.375 1.365 10.467 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.354 4.706 9.337 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.784 3.613 10.657 1.00 0.00 H new ATOM 152 N ILE A 12 4.057 3.148 2.110 1.00 0.00 N ATOM 153 CA ILE A 12 5.358 3.421 1.531 1.00 0.00 C ATOM 154 C ILE A 12 5.227 4.166 0.210 1.00 0.00 C ATOM 155 O ILE A 12 5.804 5.244 0.042 1.00 0.00 O ATOM 156 CB ILE A 12 6.176 2.133 1.307 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.289 1.326 2.608 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.565 2.478 0.779 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.983 2.067 3.730 1.00 0.00 C ATOM 0 H ILE A 12 3.725 2.192 1.983 1.00 0.00 H new ATOM 0 HA ILE A 12 5.888 4.046 2.249 1.00 0.00 H new ATOM 0 HB ILE A 12 5.658 1.521 0.569 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.289 1.043 2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.831 0.402 2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.134 1.561 0.625 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.472 3.011 -0.167 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.083 3.109 1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.024 1.432 4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.996 2.327 3.423 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.430 2.977 3.962 1.00 0.00 H new ATOM 170 N CYS A 13 4.359 3.674 -0.669 1.00 0.00 N ATOM 171 CA CYS A 13 4.054 4.409 -1.877 1.00 0.00 C ATOM 172 C CYS A 13 2.688 5.080 -1.738 1.00 0.00 C ATOM 173 O CYS A 13 2.454 5.803 -0.771 1.00 0.00 O ATOM 174 CB CYS A 13 4.176 3.533 -3.152 1.00 0.00 C ATOM 175 SG CYS A 13 3.035 2.115 -3.320 1.00 0.00 S ATOM 0 H CYS A 13 3.867 2.787 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 13 4.801 5.192 -2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.037 4.180 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.196 3.151 -3.200 1.00 0.00 H new ATOM 179 N LEU A 14 1.787 4.779 -2.654 1.00 0.00 N ATOM 180 CA LEU A 14 0.415 5.277 -2.615 1.00 0.00 C ATOM 181 C LEU A 14 -0.472 4.405 -3.482 1.00 0.00 C ATOM 182 O LEU A 14 -1.437 4.879 -4.088 1.00 0.00 O ATOM 183 CB LEU A 14 0.323 6.736 -3.089 1.00 0.00 C ATOM 184 CG LEU A 14 0.821 7.786 -2.096 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.803 9.169 -2.721 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.035 7.760 -0.837 1.00 0.00 C ATOM 0 H LEU A 14 1.983 4.178 -3.454 1.00 0.00 H new ATOM 0 HA LEU A 14 0.078 5.239 -1.579 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.894 6.836 -4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.717 6.956 -3.331 1.00 0.00 H new ATOM 0 HG LEU A 14 1.851 7.549 -1.828 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.161 9.900 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.450 9.180 -3.598 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.215 9.421 -3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.327 8.511 -0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.071 7.976 -1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.026 6.774 -0.376 1.00 0.00 H new ATOM 197 N SER A 15 -0.182 3.119 -3.475 1.00 0.00 N ATOM 198 CA SER A 15 -0.995 2.156 -4.186 1.00 0.00 C ATOM 199 C SER A 15 -2.185 1.741 -3.319 1.00 0.00 C ATOM 200 O SER A 15 -2.007 1.292 -2.189 1.00 0.00 O ATOM 201 CB SER A 15 -0.139 0.945 -4.552 1.00 0.00 C ATOM 202 OG SER A 15 0.998 1.336 -5.306 1.00 0.00 O ATOM 0 H SER A 15 0.615 2.717 -2.982 1.00 0.00 H new ATOM 0 HA SER A 15 -1.381 2.602 -5.103 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.180 0.433 -3.644 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.734 0.235 -5.126 1.00 0.00 H new ATOM 0 HG SER A 15 1.687 1.685 -4.702 1.00 0.00 H new ATOM 207 N ALA A 16 -3.388 1.891 -3.846 1.00 0.00 N ATOM 208 CA ALA A 16 -4.592 1.522 -3.116 1.00 0.00 C ATOM 209 C ALA A 16 -4.935 0.051 -3.336 1.00 0.00 C ATOM 210 O ALA A 16 -4.860 -0.451 -4.461 1.00 0.00 O ATOM 211 CB ALA A 16 -5.750 2.408 -3.535 1.00 0.00 C ATOM 0 H ALA A 16 -3.559 2.267 -4.779 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.406 1.668 -2.052 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.645 2.123 -2.982 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.508 3.449 -3.321 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.930 2.290 -4.603 1.00 0.00 H new ATOM 217 N PHE A 17 -5.333 -0.637 -2.273 1.00 0.00 N ATOM 218 CA PHE A 17 -5.711 -2.042 -2.371 1.00 0.00 C ATOM 219 C PHE A 17 -6.973 -2.308 -1.573 1.00 0.00 C ATOM 220 O PHE A 17 -7.258 -1.613 -0.606 1.00 0.00 O ATOM 221 CB PHE A 17 -4.606 -2.987 -1.871 1.00 0.00 C ATOM 222 CG PHE A 17 -3.303 -2.904 -2.613 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.463 -1.821 -2.452 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.907 -3.934 -3.442 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.257 -1.758 -3.116 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.700 -3.881 -4.108 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.874 -2.790 -3.946 1.00 0.00 C ATOM 0 H PHE A 17 -5.402 -0.246 -1.334 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.879 -2.242 -3.429 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.419 -2.775 -0.818 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.973 -4.011 -1.930 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.754 -1.013 -1.798 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.550 -4.792 -3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.613 -0.901 -2.986 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.403 -4.693 -4.755 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.071 -2.744 -4.468 1.00 0.00 H new ATOM 236 N THR A 18 -7.752 -3.285 -2.010 1.00 0.00 N ATOM 237 CA THR A 18 -9.000 -3.610 -1.348 1.00 0.00 C ATOM 238 C THR A 18 -8.760 -4.289 0.003 1.00 0.00 C ATOM 239 O THR A 18 -9.125 -3.766 1.040 1.00 0.00 O ATOM 240 CB THR A 18 -9.862 -4.524 -2.236 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.084 -5.651 -2.666 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.391 -3.771 -3.447 1.00 0.00 C ATOM 0 H THR A 18 -7.539 -3.866 -2.821 1.00 0.00 H new ATOM 0 HA THR A 18 -9.527 -2.672 -1.173 1.00 0.00 H new ATOM 0 HB THR A 18 -10.715 -4.867 -1.650 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.635 -6.233 -3.230 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.997 -4.442 -4.056 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.002 -2.931 -3.115 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.554 -3.399 -4.039 1.00 0.00 H new ATOM 250 N THR A 19 -8.153 -5.461 -0.018 1.00 0.00 N ATOM 251 CA THR A 19 -7.886 -6.199 1.205 1.00 0.00 C ATOM 252 C THR A 19 -6.509 -5.871 1.762 1.00 0.00 C ATOM 253 O THR A 19 -5.555 -5.661 1.005 1.00 0.00 O ATOM 254 CB THR A 19 -7.998 -7.724 0.996 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.033 -8.171 0.038 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.394 -8.103 0.527 1.00 0.00 C ATOM 0 H THR A 19 -7.835 -5.924 -0.869 1.00 0.00 H new ATOM 0 HA THR A 19 -8.647 -5.889 1.921 1.00 0.00 H new ATOM 0 HB THR A 19 -7.803 -8.209 1.953 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.104 -7.629 -0.775 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.450 -9.182 0.386 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.125 -7.796 1.275 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.609 -7.602 -0.417 1.00 0.00 H new ATOM 264 N LYS A 20 -6.394 -5.983 3.080 1.00 0.00 N ATOM 265 CA LYS A 20 -5.109 -5.874 3.763 1.00 0.00 C ATOM 266 C LYS A 20 -4.143 -6.881 3.201 1.00 0.00 C ATOM 267 O LYS A 20 -2.938 -6.641 3.131 1.00 0.00 O ATOM 268 CB LYS A 20 -5.267 -6.129 5.259 1.00 0.00 C ATOM 269 CG LYS A 20 -6.041 -5.044 5.955 1.00 0.00 C ATOM 270 CD LYS A 20 -6.242 -5.337 7.432 1.00 0.00 C ATOM 271 CE LYS A 20 -7.040 -4.230 8.100 1.00 0.00 C ATOM 272 NZ LYS A 20 -7.275 -4.504 9.539 1.00 0.00 N ATOM 0 H LYS A 20 -7.184 -6.151 3.703 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.730 -4.864 3.609 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.772 -7.083 5.409 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.281 -6.215 5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.515 -4.096 5.843 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.012 -4.928 5.474 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.761 -6.288 7.551 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.274 -5.439 7.922 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.508 -3.285 7.993 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.997 -4.116 7.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.823 -3.724 9.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.805 -5.393 9.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.362 -4.587 10.030 1.00 0.00 H new ATOM 282 N ALA A 21 -4.690 -8.032 2.856 1.00 0.00 N ATOM 283 CA ALA A 21 -3.905 -9.128 2.357 1.00 0.00 C ATOM 284 C ALA A 21 -3.110 -8.719 1.118 1.00 0.00 C ATOM 285 O ALA A 21 -1.928 -9.046 0.994 1.00 0.00 O ATOM 286 CB ALA A 21 -4.807 -10.319 2.055 1.00 0.00 C ATOM 0 H ALA A 21 -5.690 -8.226 2.916 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.188 -9.417 3.126 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.205 -11.145 1.677 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.317 -10.629 2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.545 -10.035 1.305 1.00 0.00 H new ATOM 292 N ASN A 22 -3.744 -7.956 0.226 1.00 0.00 N ATOM 293 CA ASN A 22 -3.052 -7.468 -0.966 1.00 0.00 C ATOM 294 C ASN A 22 -1.921 -6.523 -0.587 1.00 0.00 C ATOM 295 O ASN A 22 -0.828 -6.596 -1.146 1.00 0.00 O ATOM 296 CB ASN A 22 -4.000 -6.753 -1.936 1.00 0.00 C ATOM 297 CG ASN A 22 -5.071 -7.654 -2.511 1.00 0.00 C ATOM 298 OD1 ASN A 22 -6.314 -7.215 -2.428 1.00 0.00 O flip ATOM 299 ND2 ASN A 22 -4.781 -8.711 -3.064 1.00 0.00 N flip ATOM 0 H ASN A 22 -4.719 -7.667 0.304 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.646 -8.346 -1.469 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.477 -5.921 -1.418 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.417 -6.328 -2.753 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.808 -9.014 -3.106 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.513 -9.286 -3.481 1.00 0.00 H new ATOM 305 N CYS A 23 -2.190 -5.632 0.356 1.00 0.00 N ATOM 306 CA CYS A 23 -1.196 -4.666 0.801 1.00 0.00 C ATOM 307 C CYS A 23 -0.008 -5.381 1.445 1.00 0.00 C ATOM 308 O CYS A 23 1.146 -5.007 1.232 1.00 0.00 O ATOM 309 CB CYS A 23 -1.822 -3.670 1.785 1.00 0.00 C ATOM 310 SG CYS A 23 -0.703 -2.365 2.341 1.00 0.00 S ATOM 0 H CYS A 23 -3.091 -5.558 0.829 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.836 -4.114 -0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.691 -3.210 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.184 -4.217 2.656 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.329 -1.578 3.165 1.00 0.00 H new ATOM 315 N ALA A 24 -0.302 -6.408 2.239 1.00 0.00 N ATOM 316 CA ALA A 24 0.734 -7.170 2.928 1.00 0.00 C ATOM 317 C ALA A 24 1.703 -7.823 1.946 1.00 0.00 C ATOM 318 O ALA A 24 2.921 -7.708 2.098 1.00 0.00 O ATOM 319 CB ALA A 24 0.103 -8.224 3.826 1.00 0.00 C ATOM 0 H ALA A 24 -1.252 -6.732 2.421 1.00 0.00 H new ATOM 0 HA ALA A 24 1.305 -6.473 3.541 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.887 -8.786 4.334 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.533 -7.738 4.566 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.497 -8.904 3.222 1.00 0.00 H new ATOM 325 N ARG A 25 1.168 -8.499 0.932 1.00 0.00 N ATOM 326 CA ARG A 25 2.010 -9.147 -0.069 1.00 0.00 C ATOM 327 C ARG A 25 2.727 -8.101 -0.920 1.00 0.00 C ATOM 328 O ARG A 25 3.891 -8.269 -1.272 1.00 0.00 O ATOM 329 CB ARG A 25 1.210 -10.115 -0.951 1.00 0.00 C ATOM 330 CG ARG A 25 0.129 -9.463 -1.789 1.00 0.00 C ATOM 331 CD ARG A 25 -0.575 -10.486 -2.657 1.00 0.00 C ATOM 332 NE ARG A 25 -1.578 -9.879 -3.527 1.00 0.00 N ATOM 333 CZ ARG A 25 -2.307 -10.568 -4.399 1.00 0.00 C ATOM 334 NH1 ARG A 25 -2.139 -11.880 -4.514 1.00 0.00 N ATOM 335 NH2 ARG A 25 -3.201 -9.947 -5.156 1.00 0.00 N ATOM 0 H ARG A 25 0.165 -8.612 0.783 1.00 0.00 H new ATOM 0 HA ARG A 25 2.757 -9.738 0.461 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.901 -10.635 -1.615 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.750 -10.870 -0.314 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.595 -8.973 -1.138 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.568 -8.688 -2.417 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.161 -11.011 -3.266 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.052 -11.232 -2.021 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.727 -8.872 -3.462 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.451 -12.359 -3.933 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.698 -12.409 -5.183 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.330 -8.939 -5.070 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.760 -10.477 -5.825 1.00 0.00 H new ATOM 346 N HIS A 26 2.040 -6.990 -1.170 1.00 0.00 N ATOM 347 CA HIS A 26 2.611 -5.855 -1.892 1.00 0.00 C ATOM 348 C HIS A 26 3.871 -5.331 -1.203 1.00 0.00 C ATOM 349 O HIS A 26 4.795 -4.872 -1.865 1.00 0.00 O ATOM 350 CB HIS A 26 1.574 -4.723 -1.966 1.00 0.00 C ATOM 351 CG HIS A 26 2.128 -3.400 -2.413 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.506 -3.090 -3.704 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.449 -2.323 -1.663 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.039 -1.852 -3.685 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.021 -1.353 -2.462 1.00 0.00 N ATOM 0 H HIS A 26 1.073 -6.850 -0.878 1.00 0.00 H new ATOM 0 HA HIS A 26 2.880 -6.193 -2.893 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.779 -5.020 -2.650 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.119 -4.599 -0.983 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.401 -3.689 -4.523 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.283 -2.234 -0.599 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.428 -1.338 -4.552 1.00 0.00 H new ATOM 362 N LEU A 27 3.803 -5.223 0.116 1.00 0.00 N ATOM 363 CA LEU A 27 4.825 -4.537 0.905 1.00 0.00 C ATOM 364 C LEU A 27 6.248 -4.972 0.541 1.00 0.00 C ATOM 365 O LEU A 27 7.169 -4.155 0.545 1.00 0.00 O ATOM 366 CB LEU A 27 4.573 -4.785 2.391 1.00 0.00 C ATOM 367 CG LEU A 27 5.475 -4.005 3.346 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.261 -2.511 3.160 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.203 -4.414 4.786 1.00 0.00 C ATOM 0 H LEU A 27 3.039 -5.607 0.673 1.00 0.00 H new ATOM 0 HA LEU A 27 4.750 -3.474 0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.535 -4.536 2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.695 -5.850 2.590 1.00 0.00 H new ATOM 0 HG LEU A 27 6.515 -4.237 3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.908 -1.963 3.845 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.501 -2.234 2.134 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.220 -2.264 3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.854 -3.849 5.454 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.162 -4.206 5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.398 -5.480 4.905 1.00 0.00 H new ATOM 380 N LYS A 28 6.430 -6.266 0.291 1.00 0.00 N ATOM 381 CA LYS A 28 7.755 -6.826 0.009 1.00 0.00 C ATOM 382 C LYS A 28 8.426 -6.169 -1.194 1.00 0.00 C ATOM 383 O LYS A 28 9.650 -6.161 -1.279 1.00 0.00 O ATOM 384 CB LYS A 28 7.687 -8.346 -0.168 1.00 0.00 C ATOM 385 CG LYS A 28 6.870 -8.813 -1.359 1.00 0.00 C ATOM 386 CD LYS A 28 6.734 -10.327 -1.357 1.00 0.00 C ATOM 387 CE LYS A 28 5.994 -10.833 -2.583 1.00 0.00 C ATOM 388 NZ LYS A 28 6.748 -10.566 -3.837 1.00 0.00 N ATOM 0 H LYS A 28 5.675 -6.952 0.277 1.00 0.00 H new ATOM 0 HA LYS A 28 8.376 -6.607 0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.702 -8.732 -0.268 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.267 -8.785 0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.882 -8.354 -1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.347 -8.487 -2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.725 -10.780 -1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.204 -10.642 -0.458 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.820 -11.905 -2.485 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.016 -10.355 -2.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.328 -11.111 -4.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.703 -9.551 -4.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.741 -10.849 -3.712 1.00 0.00 H new ATOM 398 N VAL A 29 7.650 -5.577 -2.100 1.00 0.00 N ATOM 399 CA VAL A 29 8.236 -4.880 -3.242 1.00 0.00 C ATOM 400 C VAL A 29 9.188 -3.782 -2.762 1.00 0.00 C ATOM 401 O VAL A 29 10.246 -3.570 -3.350 1.00 0.00 O ATOM 402 CB VAL A 29 7.179 -4.265 -4.197 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.216 -5.331 -4.700 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.426 -3.114 -3.544 1.00 0.00 C ATOM 0 H VAL A 29 6.631 -5.565 -2.067 1.00 0.00 H new ATOM 0 HA VAL A 29 8.781 -5.634 -3.810 1.00 0.00 H new ATOM 0 HB VAL A 29 7.714 -3.856 -5.054 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.485 -4.875 -5.367 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.772 -6.098 -5.240 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.701 -5.785 -3.853 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.696 -2.712 -4.246 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.912 -3.474 -2.653 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.130 -2.330 -3.265 1.00 0.00 H new ATOM 414 N HIS A 30 8.814 -3.104 -1.677 1.00 0.00 N ATOM 415 CA HIS A 30 9.636 -2.040 -1.104 1.00 0.00 C ATOM 416 C HIS A 30 10.780 -2.595 -0.254 1.00 0.00 C ATOM 417 O HIS A 30 11.308 -1.897 0.610 1.00 0.00 O ATOM 418 CB HIS A 30 8.781 -1.116 -0.240 1.00 0.00 C ATOM 419 CG HIS A 30 7.647 -0.450 -0.962 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.795 0.439 -2.008 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.314 -0.541 -0.740 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.566 0.854 -2.368 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.639 0.286 -1.625 1.00 0.00 N ATOM 0 H HIS A 30 7.942 -3.275 -1.176 1.00 0.00 H new ATOM 0 HA HIS A 30 10.064 -1.485 -1.938 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.375 -1.692 0.592 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.422 -0.346 0.189 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.676 0.729 -2.432 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.848 -1.162 0.011 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.367 1.559 -3.161 1.00 0.00 H new ATOM 430 N THR A 31 11.197 -3.818 -0.540 1.00 0.00 N ATOM 431 CA THR A 31 12.320 -4.431 0.155 1.00 0.00 C ATOM 432 C THR A 31 12.657 -5.774 -0.500 1.00 0.00 C ATOM 433 O THR A 31 13.086 -6.734 0.147 1.00 0.00 O ATOM 434 CB THR A 31 12.017 -4.611 1.671 1.00 0.00 C ATOM 435 OG1 THR A 31 13.176 -5.090 2.366 1.00 0.00 O ATOM 436 CG2 THR A 31 10.856 -5.569 1.897 1.00 0.00 C ATOM 0 H THR A 31 10.772 -4.410 -1.254 1.00 0.00 H new ATOM 0 HA THR A 31 13.183 -3.770 0.075 1.00 0.00 H new ATOM 0 HB THR A 31 11.740 -3.633 2.064 1.00 0.00 H new ATOM 0 HG1 THR A 31 13.565 -5.842 1.873 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.672 -5.671 2.966 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.962 -5.179 1.410 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.102 -6.544 1.476 1.00 0.00 H new ATOM 444 N ASP A 32 12.487 -5.806 -1.814 1.00 0.00 N ATOM 445 CA ASP A 32 12.789 -6.986 -2.618 1.00 0.00 C ATOM 446 C ASP A 32 12.773 -6.624 -4.095 1.00 0.00 C ATOM 447 O ASP A 32 13.723 -6.898 -4.830 1.00 0.00 O ATOM 448 CB ASP A 32 11.756 -8.087 -2.358 1.00 0.00 C ATOM 449 CG ASP A 32 11.984 -9.320 -3.211 1.00 0.00 C ATOM 450 OD1 ASP A 32 13.039 -9.967 -3.063 1.00 0.00 O ATOM 451 OD2 ASP A 32 11.108 -9.643 -4.036 1.00 0.00 O ATOM 0 H ASP A 32 12.136 -5.016 -2.355 1.00 0.00 H new ATOM 0 HA ASP A 32 13.778 -7.350 -2.340 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.788 -8.368 -1.305 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.758 -7.696 -2.553 1.00 0.00 H new ATOM 455 N THR A 33 11.707 -5.965 -4.514 1.00 0.00 N ATOM 456 CA THR A 33 11.571 -5.508 -5.886 1.00 0.00 C ATOM 457 C THR A 33 12.146 -4.092 -6.042 1.00 0.00 C ATOM 458 O THR A 33 11.487 -3.189 -6.556 1.00 0.00 O ATOM 459 CB THR A 33 10.092 -5.546 -6.313 1.00 0.00 C ATOM 460 OG1 THR A 33 9.536 -6.816 -5.945 1.00 0.00 O ATOM 461 CG2 THR A 33 9.949 -5.365 -7.816 1.00 0.00 C ATOM 0 H THR A 33 10.914 -5.732 -3.916 1.00 0.00 H new ATOM 0 HA THR A 33 12.136 -6.176 -6.535 1.00 0.00 H new ATOM 0 HB THR A 33 9.566 -4.732 -5.814 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.593 -6.850 -6.211 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.894 -5.396 -8.087 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.371 -4.403 -8.108 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.480 -6.166 -8.331 1.00 0.00 H new ATOM 469 N LEU A 34 13.372 -3.906 -5.564 1.00 0.00 N ATOM 470 CA LEU A 34 14.045 -2.610 -5.608 1.00 0.00 C ATOM 471 C LEU A 34 15.549 -2.809 -5.645 1.00 0.00 C ATOM 472 O LEU A 34 16.078 -3.710 -4.993 1.00 0.00 O ATOM 473 CB LEU A 34 13.688 -1.737 -4.390 1.00 0.00 C ATOM 474 CG LEU A 34 12.246 -1.227 -4.314 1.00 0.00 C ATOM 475 CD1 LEU A 34 12.035 -0.443 -3.030 1.00 0.00 C ATOM 476 CD2 LEU A 34 11.924 -0.353 -5.518 1.00 0.00 C ATOM 0 H LEU A 34 13.927 -4.647 -5.136 1.00 0.00 H new ATOM 0 HA LEU A 34 13.707 -2.099 -6.509 1.00 0.00 H new ATOM 0 HB2 LEU A 34 13.895 -2.311 -3.487 1.00 0.00 H new ATOM 0 HB3 LEU A 34 14.356 -0.875 -4.380 1.00 0.00 H new ATOM 0 HG LEU A 34 11.575 -2.086 -4.319 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.006 -0.085 -2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 34 12.231 -1.088 -2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.716 0.408 -3.007 1.00 0.00 H new ATOM 0 HD21 LEU A 34 10.895 0.000 -5.447 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.600 0.502 -5.539 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.046 -0.934 -6.432 1.00 0.00 H new ATOM 487 N SER A 35 16.223 -1.984 -6.426 1.00 0.00 N ATOM 488 CA SER A 35 17.660 -2.072 -6.580 1.00 0.00 C ATOM 489 C SER A 35 18.172 -0.751 -7.140 1.00 0.00 C ATOM 490 O SER A 35 17.357 -0.008 -7.733 1.00 0.00 O ATOM 491 CB SER A 35 18.013 -3.243 -7.513 1.00 0.00 C ATOM 492 OG SER A 35 19.416 -3.453 -7.591 1.00 0.00 O ATOM 493 OXT SER A 35 19.366 -0.437 -6.959 1.00 0.00 O ATOM 0 H SER A 35 15.789 -1.237 -6.969 1.00 0.00 H new ATOM 0 HA SER A 35 18.134 -2.257 -5.616 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.529 -4.152 -7.154 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.620 -3.044 -8.510 1.00 0.00 H new ATOM 0 HG SER A 35 19.601 -4.205 -8.191 1.00 0.00 H new TER 498 SER A 35 HETATM 499 ZN ZN A 36 3.692 0.401 -1.887 1.00 0.00 ZN