USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 18:sc= 0.142! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.401 X(o=-0.4,f=-0.4) USER MOD Single : A 11 HIS : no HE2:sc= -0.476 K(o=-0.48,f=-1.3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.155 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0138 X(o=-0.014,f=-0.19) USER MOD Single : A 27 LYS NZ :NH3+ 144:sc= -0.638 (180deg=-2.28!) USER MOD Single : A 32 MET CE :methyl 159:sc= -0.134 (180deg=-0.684) USER MOD Single : A 36 GLN : amide:sc= -0.202 X(o=-0.2,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.634 -16.222 -29.642 1.00 0.00 N ATOM 2 CA GLY A 1 -4.022 -15.126 -28.914 1.00 0.00 C ATOM 3 C GLY A 1 -4.779 -14.776 -27.648 1.00 0.00 C ATOM 4 O GLY A 1 -5.383 -13.707 -27.553 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.079 -16.422 -30.499 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.658 -17.069 -29.039 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.604 -15.961 -29.911 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.996 -15.392 -28.658 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.973 -14.248 -29.559 1.00 0.00 H new ATOM 8 N SER A 2 -4.750 -15.680 -26.674 1.00 0.00 N ATOM 9 CA SER A 2 -5.443 -15.464 -25.410 1.00 0.00 C ATOM 10 C SER A 2 -4.816 -14.308 -24.637 1.00 0.00 C ATOM 11 O SER A 2 -3.598 -14.248 -24.467 1.00 0.00 O ATOM 12 CB SER A 2 -5.409 -16.737 -24.561 1.00 0.00 C ATOM 13 OG SER A 2 -4.142 -16.911 -23.953 1.00 0.00 O ATOM 0 H SER A 2 -4.254 -16.569 -26.736 1.00 0.00 H new ATOM 0 HA SER A 2 -6.480 -15.211 -25.632 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.180 -16.686 -23.793 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.638 -17.601 -25.186 1.00 0.00 H new ATOM 0 HG SER A 2 -3.655 -16.061 -23.963 1.00 0.00 H new ATOM 19 N SER A 3 -5.657 -13.390 -24.170 1.00 0.00 N ATOM 20 CA SER A 3 -5.187 -12.233 -23.419 1.00 0.00 C ATOM 21 C SER A 3 -5.899 -12.133 -22.073 1.00 0.00 C ATOM 22 O SER A 3 -7.026 -12.600 -21.919 1.00 0.00 O ATOM 23 CB SER A 3 -5.409 -10.951 -24.223 1.00 0.00 C ATOM 24 OG SER A 3 -6.760 -10.529 -24.147 1.00 0.00 O ATOM 0 H SER A 3 -6.668 -13.426 -24.299 1.00 0.00 H new ATOM 0 HA SER A 3 -4.120 -12.358 -23.237 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.757 -10.164 -23.845 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.135 -11.119 -25.265 1.00 0.00 H new ATOM 0 HG SER A 3 -6.876 -9.707 -24.668 1.00 0.00 H new ATOM 30 N GLY A 4 -5.231 -11.518 -21.101 1.00 0.00 N ATOM 31 CA GLY A 4 -5.815 -11.367 -19.781 1.00 0.00 C ATOM 32 C GLY A 4 -5.505 -12.540 -18.873 1.00 0.00 C ATOM 33 O GLY A 4 -6.399 -13.304 -18.507 1.00 0.00 O ATOM 0 H GLY A 4 -4.297 -11.122 -21.204 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.442 -10.450 -19.325 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.896 -11.260 -19.875 1.00 0.00 H new ATOM 37 N SER A 5 -4.236 -12.686 -18.508 1.00 0.00 N ATOM 38 CA SER A 5 -3.809 -13.778 -17.641 1.00 0.00 C ATOM 39 C SER A 5 -3.149 -13.241 -16.375 1.00 0.00 C ATOM 40 O SER A 5 -3.623 -13.480 -15.265 1.00 0.00 O ATOM 41 CB SER A 5 -2.840 -14.699 -18.384 1.00 0.00 C ATOM 42 OG SER A 5 -3.527 -15.522 -19.310 1.00 0.00 O ATOM 0 H SER A 5 -3.484 -12.061 -18.799 1.00 0.00 H new ATOM 0 HA SER A 5 -4.693 -14.348 -17.355 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.094 -14.101 -18.908 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.304 -15.321 -17.668 1.00 0.00 H new ATOM 0 HG SER A 5 -2.885 -16.100 -19.773 1.00 0.00 H new ATOM 48 N SER A 6 -2.051 -12.513 -16.551 1.00 0.00 N ATOM 49 CA SER A 6 -1.322 -11.944 -15.424 1.00 0.00 C ATOM 50 C SER A 6 -2.024 -10.696 -14.897 1.00 0.00 C ATOM 51 O SER A 6 -1.755 -9.582 -15.345 1.00 0.00 O ATOM 52 CB SER A 6 0.111 -11.601 -15.836 1.00 0.00 C ATOM 53 OG SER A 6 0.839 -11.059 -14.748 1.00 0.00 O ATOM 0 H SER A 6 -1.647 -12.303 -17.464 1.00 0.00 H new ATOM 0 HA SER A 6 -1.295 -12.688 -14.628 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.612 -12.497 -16.202 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.095 -10.886 -16.659 1.00 0.00 H new ATOM 0 HG SER A 6 1.752 -10.850 -15.037 1.00 0.00 H new ATOM 59 N GLY A 7 -2.927 -10.891 -13.940 1.00 0.00 N ATOM 60 CA GLY A 7 -3.654 -9.774 -13.367 1.00 0.00 C ATOM 61 C GLY A 7 -5.039 -10.167 -12.892 1.00 0.00 C ATOM 62 O GLY A 7 -6.022 -9.997 -13.614 1.00 0.00 O ATOM 0 H GLY A 7 -3.168 -11.803 -13.552 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.088 -9.367 -12.529 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.739 -8.981 -14.109 1.00 0.00 H new ATOM 66 N ILE A 8 -5.117 -10.694 -11.675 1.00 0.00 N ATOM 67 CA ILE A 8 -6.392 -11.112 -11.105 1.00 0.00 C ATOM 68 C ILE A 8 -6.679 -10.377 -9.800 1.00 0.00 C ATOM 69 O ILE A 8 -7.834 -10.132 -9.453 1.00 0.00 O ATOM 70 CB ILE A 8 -6.421 -12.630 -10.843 1.00 0.00 C ATOM 71 CG1 ILE A 8 -7.763 -13.039 -10.233 1.00 0.00 C ATOM 72 CG2 ILE A 8 -5.274 -13.031 -9.928 1.00 0.00 C ATOM 73 CD1 ILE A 8 -8.902 -13.044 -11.229 1.00 0.00 C ATOM 0 H ILE A 8 -4.313 -10.842 -11.065 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.161 -10.863 -11.836 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.302 -13.150 -11.793 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.667 -14.034 -9.798 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.006 -12.357 -9.419 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.308 -14.106 -9.752 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.326 -12.770 -10.397 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.366 -12.505 -8.978 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.822 -13.343 -10.728 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -9.025 -12.045 -11.646 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.681 -13.748 -12.031 1.00 0.00 H new ATOM 85 N LYS A 9 -5.618 -10.024 -9.081 1.00 0.00 N ATOM 86 CA LYS A 9 -5.754 -9.313 -7.815 1.00 0.00 C ATOM 87 C LYS A 9 -5.026 -7.974 -7.863 1.00 0.00 C ATOM 88 O LYS A 9 -4.113 -7.782 -8.666 1.00 0.00 O ATOM 89 CB LYS A 9 -5.204 -10.163 -6.668 1.00 0.00 C ATOM 90 CG LYS A 9 -5.823 -9.838 -5.319 1.00 0.00 C ATOM 91 CD LYS A 9 -7.262 -10.317 -5.236 1.00 0.00 C ATOM 92 CE LYS A 9 -7.338 -11.798 -4.895 1.00 0.00 C ATOM 93 NZ LYS A 9 -8.721 -12.214 -4.533 1.00 0.00 N ATOM 0 H LYS A 9 -4.655 -10.219 -9.354 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.814 -9.125 -7.644 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.375 -11.216 -6.893 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.125 -10.021 -6.607 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.237 -10.304 -4.527 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.787 -8.762 -5.151 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.795 -9.741 -4.480 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.762 -10.135 -6.187 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.994 -12.385 -5.747 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.665 -12.015 -4.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.730 -13.229 -4.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.041 -11.672 -3.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.359 -12.031 -5.334 1.00 0.00 H new ATOM 107 N GLN A 10 -5.435 -7.052 -6.998 1.00 0.00 N ATOM 108 CA GLN A 10 -4.820 -5.731 -6.942 1.00 0.00 C ATOM 109 C GLN A 10 -3.486 -5.782 -6.204 1.00 0.00 C ATOM 110 O GLN A 10 -3.400 -5.425 -5.029 1.00 0.00 O ATOM 111 CB GLN A 10 -5.758 -4.737 -6.255 1.00 0.00 C ATOM 112 CG GLN A 10 -7.006 -4.420 -7.063 1.00 0.00 C ATOM 113 CD GLN A 10 -8.073 -5.489 -6.932 1.00 0.00 C ATOM 114 OE1 GLN A 10 -8.642 -5.687 -5.858 1.00 0.00 O ATOM 115 NE2 GLN A 10 -8.351 -6.186 -8.027 1.00 0.00 N ATOM 0 H GLN A 10 -6.189 -7.195 -6.326 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.637 -5.400 -7.964 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.055 -5.140 -5.287 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.215 -3.812 -6.062 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.413 -3.464 -6.735 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.736 -4.308 -8.113 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.855 -5.989 -8.896 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.060 -6.919 -7.999 1.00 0.00 H new ATOM 124 N HIS A 11 -2.446 -6.228 -6.902 1.00 0.00 N ATOM 125 CA HIS A 11 -1.115 -6.326 -6.313 1.00 0.00 C ATOM 126 C HIS A 11 -0.283 -5.092 -6.645 1.00 0.00 C ATOM 127 O HIS A 11 -0.436 -4.494 -7.711 1.00 0.00 O ATOM 128 CB HIS A 11 -0.405 -7.584 -6.813 1.00 0.00 C ATOM 129 CG HIS A 11 -0.461 -7.754 -8.300 1.00 0.00 C ATOM 130 ND1 HIS A 11 -1.414 -8.521 -8.935 1.00 0.00 N ATOM 131 CD2 HIS A 11 0.325 -7.248 -9.278 1.00 0.00 C ATOM 132 CE1 HIS A 11 -1.211 -8.481 -10.239 1.00 0.00 C ATOM 133 NE2 HIS A 11 -0.162 -7.715 -10.474 1.00 0.00 N ATOM 0 H HIS A 11 -2.499 -6.527 -7.876 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.226 -6.387 -5.230 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.638 -7.551 -6.499 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.854 -8.457 -6.339 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.160 -9.039 -8.470 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.177 -6.598 -9.143 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.803 -8.989 -10.986 1.00 0.00 H new ATOM 141 N CYS A 12 0.599 -4.714 -5.726 1.00 0.00 N ATOM 142 CA CYS A 12 1.456 -3.551 -5.919 1.00 0.00 C ATOM 143 C CYS A 12 2.673 -3.906 -6.768 1.00 0.00 C ATOM 144 O CYS A 12 3.434 -4.813 -6.431 1.00 0.00 O ATOM 145 CB CYS A 12 1.908 -2.994 -4.568 1.00 0.00 C ATOM 146 SG CYS A 12 2.215 -1.198 -4.568 1.00 0.00 S ATOM 0 H CYS A 12 0.739 -5.197 -4.839 1.00 0.00 H new ATOM 0 HA CYS A 12 0.879 -2.790 -6.444 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.148 -3.222 -3.821 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.820 -3.507 -4.262 1.00 0.00 H new ATOM 151 N ARG A 13 2.849 -3.186 -7.871 1.00 0.00 N ATOM 152 CA ARG A 13 3.972 -3.425 -8.769 1.00 0.00 C ATOM 153 C ARG A 13 5.215 -2.674 -8.298 1.00 0.00 C ATOM 154 O ARG A 13 6.124 -2.405 -9.083 1.00 0.00 O ATOM 155 CB ARG A 13 3.614 -2.997 -10.193 1.00 0.00 C ATOM 156 CG ARG A 13 3.213 -1.536 -10.308 1.00 0.00 C ATOM 157 CD ARG A 13 3.181 -1.079 -11.758 1.00 0.00 C ATOM 158 NE ARG A 13 2.036 -1.629 -12.479 1.00 0.00 N ATOM 159 CZ ARG A 13 1.683 -1.244 -13.701 1.00 0.00 C ATOM 160 NH1 ARG A 13 2.382 -0.312 -14.333 1.00 0.00 N ATOM 161 NH2 ARG A 13 0.629 -1.791 -14.292 1.00 0.00 N ATOM 0 H ARG A 13 2.228 -2.432 -8.164 1.00 0.00 H new ATOM 0 HA ARG A 13 4.189 -4.493 -8.762 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.468 -3.183 -10.844 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.795 -3.619 -10.555 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.231 -1.391 -9.858 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.915 -0.920 -9.747 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.144 0.010 -11.794 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.102 -1.383 -12.255 1.00 0.00 H new ATOM 0 HE ARG A 13 1.477 -2.348 -12.020 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.193 0.111 -13.882 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.109 -0.018 -15.271 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.088 -2.508 -13.809 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.359 -1.494 -15.230 1.00 0.00 H new ATOM 175 N PHE A 14 5.245 -2.339 -7.012 1.00 0.00 N ATOM 176 CA PHE A 14 6.375 -1.618 -6.437 1.00 0.00 C ATOM 177 C PHE A 14 6.947 -2.371 -5.240 1.00 0.00 C ATOM 178 O PHE A 14 8.150 -2.626 -5.169 1.00 0.00 O ATOM 179 CB PHE A 14 5.946 -0.212 -6.013 1.00 0.00 C ATOM 180 CG PHE A 14 5.461 0.637 -7.153 1.00 0.00 C ATOM 181 CD1 PHE A 14 4.218 0.412 -7.722 1.00 0.00 C ATOM 182 CD2 PHE A 14 6.249 1.659 -7.657 1.00 0.00 C ATOM 183 CE1 PHE A 14 3.768 1.191 -8.771 1.00 0.00 C ATOM 184 CE2 PHE A 14 5.804 2.442 -8.706 1.00 0.00 C ATOM 185 CZ PHE A 14 4.563 2.207 -9.264 1.00 0.00 C ATOM 0 H PHE A 14 4.501 -2.555 -6.349 1.00 0.00 H new ATOM 0 HA PHE A 14 7.151 -1.539 -7.199 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.155 -0.292 -5.268 1.00 0.00 H new ATOM 0 HB3 PHE A 14 6.788 0.286 -5.532 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.593 -0.382 -7.341 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.221 1.846 -7.226 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.796 1.006 -9.205 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.427 3.237 -9.089 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.215 2.817 -10.085 1.00 0.00 H new ATOM 195 N CYS A 15 6.077 -2.723 -4.299 1.00 0.00 N ATOM 196 CA CYS A 15 6.494 -3.445 -3.103 1.00 0.00 C ATOM 197 C CYS A 15 5.984 -4.883 -3.130 1.00 0.00 C ATOM 198 O CYS A 15 6.319 -5.689 -2.262 1.00 0.00 O ATOM 199 CB CYS A 15 5.982 -2.734 -1.848 1.00 0.00 C ATOM 200 SG CYS A 15 4.192 -2.398 -1.862 1.00 0.00 S ATOM 0 H CYS A 15 5.078 -2.520 -4.342 1.00 0.00 H new ATOM 0 HA CYS A 15 7.584 -3.465 -3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.220 -3.343 -0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.517 -1.791 -1.734 1.00 0.00 H new ATOM 205 N LYS A 16 5.172 -5.197 -4.134 1.00 0.00 N ATOM 206 CA LYS A 16 4.616 -6.538 -4.277 1.00 0.00 C ATOM 207 C LYS A 16 3.774 -6.911 -3.060 1.00 0.00 C ATOM 208 O LYS A 16 3.961 -7.972 -2.465 1.00 0.00 O ATOM 209 CB LYS A 16 5.738 -7.560 -4.467 1.00 0.00 C ATOM 210 CG LYS A 16 6.381 -7.510 -5.842 1.00 0.00 C ATOM 211 CD LYS A 16 5.567 -8.283 -6.867 1.00 0.00 C ATOM 212 CE LYS A 16 6.180 -8.183 -8.255 1.00 0.00 C ATOM 213 NZ LYS A 16 5.663 -7.005 -9.006 1.00 0.00 N ATOM 0 H LYS A 16 4.884 -4.541 -4.861 1.00 0.00 H new ATOM 0 HA LYS A 16 3.973 -6.546 -5.157 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.504 -7.390 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.339 -8.560 -4.298 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.479 -6.472 -6.161 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.388 -7.924 -5.789 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.505 -9.330 -6.570 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.548 -7.898 -6.890 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.264 -8.112 -8.169 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.964 -9.093 -8.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.105 -6.972 -9.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.631 -7.085 -9.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.891 -6.134 -8.486 1.00 0.00 H new ATOM 227 N LYS A 17 2.846 -6.032 -2.697 1.00 0.00 N ATOM 228 CA LYS A 17 1.974 -6.269 -1.553 1.00 0.00 C ATOM 229 C LYS A 17 0.618 -6.802 -2.005 1.00 0.00 C ATOM 230 O LYS A 17 0.346 -6.903 -3.201 1.00 0.00 O ATOM 231 CB LYS A 17 1.785 -4.979 -0.752 1.00 0.00 C ATOM 232 CG LYS A 17 2.920 -4.693 0.217 1.00 0.00 C ATOM 233 CD LYS A 17 2.680 -3.410 0.993 1.00 0.00 C ATOM 234 CE LYS A 17 3.663 -3.262 2.144 1.00 0.00 C ATOM 235 NZ LYS A 17 3.427 -2.013 2.919 1.00 0.00 N ATOM 0 H LYS A 17 2.679 -5.149 -3.179 1.00 0.00 H new ATOM 0 HA LYS A 17 2.447 -7.018 -0.917 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.690 -4.142 -1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.850 -5.041 -0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.024 -5.526 0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.858 -4.617 -0.332 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.772 -2.556 0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.661 -3.403 1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.577 -4.123 2.808 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.681 -3.260 1.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.117 -1.950 3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.534 -1.190 2.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.465 -2.025 3.313 1.00 0.00 H new ATOM 249 N LYS A 18 -0.231 -7.140 -1.040 1.00 0.00 N ATOM 250 CA LYS A 18 -1.561 -7.660 -1.337 1.00 0.00 C ATOM 251 C LYS A 18 -2.641 -6.695 -0.860 1.00 0.00 C ATOM 252 O LYS A 18 -2.626 -6.250 0.288 1.00 0.00 O ATOM 253 CB LYS A 18 -1.755 -9.028 -0.678 1.00 0.00 C ATOM 254 CG LYS A 18 -0.755 -10.073 -1.140 1.00 0.00 C ATOM 255 CD LYS A 18 -1.227 -11.480 -0.812 1.00 0.00 C ATOM 256 CE LYS A 18 -0.663 -12.499 -1.791 1.00 0.00 C ATOM 257 NZ LYS A 18 0.747 -12.853 -1.471 1.00 0.00 N ATOM 0 H LYS A 18 -0.021 -7.063 -0.045 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.649 -7.769 -2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.677 -8.915 0.403 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.763 -9.384 -0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.602 -9.981 -2.215 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.209 -9.891 -0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.922 -11.740 0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.316 -11.515 -0.836 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.277 -13.399 -1.772 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.716 -12.098 -2.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.095 -13.549 -2.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.338 -11.998 -1.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.795 -13.259 -0.515 1.00 0.00 H new ATOM 271 N TYR A 19 -3.578 -6.378 -1.746 1.00 0.00 N ATOM 272 CA TYR A 19 -4.666 -5.465 -1.415 1.00 0.00 C ATOM 273 C TYR A 19 -5.987 -5.958 -1.999 1.00 0.00 C ATOM 274 O TYR A 19 -6.160 -6.006 -3.217 1.00 0.00 O ATOM 275 CB TYR A 19 -4.358 -4.061 -1.936 1.00 0.00 C ATOM 276 CG TYR A 19 -3.627 -3.192 -0.937 1.00 0.00 C ATOM 277 CD1 TYR A 19 -4.323 -2.470 0.026 1.00 0.00 C ATOM 278 CD2 TYR A 19 -2.242 -3.091 -0.955 1.00 0.00 C ATOM 279 CE1 TYR A 19 -3.660 -1.674 0.940 1.00 0.00 C ATOM 280 CE2 TYR A 19 -1.570 -2.299 -0.044 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.284 -1.593 0.901 1.00 0.00 C ATOM 282 OH TYR A 19 -1.619 -0.801 1.810 1.00 0.00 O ATOM 0 H TYR A 19 -3.606 -6.740 -2.699 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.760 -5.430 -0.330 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.758 -4.142 -2.842 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.292 -3.573 -2.215 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.401 -2.533 0.060 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.680 -3.642 -1.695 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.216 -1.118 1.681 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.492 -2.233 -0.072 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.654 -0.855 1.647 1.00 0.00 H new ATOM 292 N SER A 20 -6.916 -6.321 -1.121 1.00 0.00 N ATOM 293 CA SER A 20 -8.221 -6.813 -1.547 1.00 0.00 C ATOM 294 C SER A 20 -9.167 -5.654 -1.844 1.00 0.00 C ATOM 295 O SER A 20 -10.360 -5.719 -1.543 1.00 0.00 O ATOM 296 CB SER A 20 -8.825 -7.718 -0.472 1.00 0.00 C ATOM 297 OG SER A 20 -8.267 -9.019 -0.528 1.00 0.00 O ATOM 0 H SER A 20 -6.789 -6.284 -0.110 1.00 0.00 H new ATOM 0 HA SER A 20 -8.084 -7.391 -2.461 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.649 -7.285 0.513 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.905 -7.776 -0.606 1.00 0.00 H new ATOM 0 HG SER A 20 -8.668 -9.577 0.170 1.00 0.00 H new ATOM 303 N ASP A 21 -8.628 -4.594 -2.435 1.00 0.00 N ATOM 304 CA ASP A 21 -9.423 -3.420 -2.774 1.00 0.00 C ATOM 305 C ASP A 21 -8.592 -2.407 -3.555 1.00 0.00 C ATOM 306 O ASP A 21 -7.683 -1.781 -3.009 1.00 0.00 O ATOM 307 CB ASP A 21 -9.980 -2.771 -1.506 1.00 0.00 C ATOM 308 CG ASP A 21 -10.872 -1.583 -1.807 1.00 0.00 C ATOM 309 OD1 ASP A 21 -11.761 -1.713 -2.673 1.00 0.00 O ATOM 310 OD2 ASP A 21 -10.680 -0.522 -1.176 1.00 0.00 O ATOM 0 H ASP A 21 -7.643 -4.524 -2.690 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.253 -3.744 -3.402 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.545 -3.512 -0.941 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.153 -2.449 -0.873 1.00 0.00 H new ATOM 315 N VAL A 22 -8.909 -2.251 -4.836 1.00 0.00 N ATOM 316 CA VAL A 22 -8.191 -1.314 -5.693 1.00 0.00 C ATOM 317 C VAL A 22 -8.194 0.089 -5.096 1.00 0.00 C ATOM 318 O VAL A 22 -7.148 0.728 -4.980 1.00 0.00 O ATOM 319 CB VAL A 22 -8.805 -1.261 -7.104 1.00 0.00 C ATOM 320 CG1 VAL A 22 -10.180 -0.611 -7.064 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.883 -0.518 -8.059 1.00 0.00 C ATOM 0 H VAL A 22 -9.658 -2.761 -5.304 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.164 -1.673 -5.765 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.922 -2.281 -7.469 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.598 -0.582 -8.070 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.837 -1.189 -6.414 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.091 0.405 -6.679 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.333 -0.490 -9.051 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.732 0.500 -7.701 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.923 -1.031 -8.110 1.00 0.00 H new ATOM 331 N LYS A 23 -9.376 0.563 -4.718 1.00 0.00 N ATOM 332 CA LYS A 23 -9.516 1.890 -4.131 1.00 0.00 C ATOM 333 C LYS A 23 -8.490 2.107 -3.024 1.00 0.00 C ATOM 334 O LYS A 23 -7.808 3.130 -2.988 1.00 0.00 O ATOM 335 CB LYS A 23 -10.930 2.077 -3.574 1.00 0.00 C ATOM 336 CG LYS A 23 -11.976 2.331 -4.644 1.00 0.00 C ATOM 337 CD LYS A 23 -12.541 1.031 -5.192 1.00 0.00 C ATOM 338 CE LYS A 23 -13.934 1.229 -5.770 1.00 0.00 C ATOM 339 NZ LYS A 23 -14.681 -0.056 -5.868 1.00 0.00 N ATOM 0 H LYS A 23 -10.252 0.047 -4.808 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.340 2.627 -4.915 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.209 1.188 -3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.928 2.912 -2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.784 2.933 -4.228 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.534 2.908 -5.456 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.877 0.641 -5.964 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.578 0.286 -4.398 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.491 1.926 -5.144 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.856 1.680 -6.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.625 0.121 -6.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.162 -0.713 -6.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.778 -0.474 -4.921 1.00 0.00 H new ATOM 353 N ASN A 24 -8.383 1.135 -2.123 1.00 0.00 N ATOM 354 CA ASN A 24 -7.439 1.220 -1.015 1.00 0.00 C ATOM 355 C ASN A 24 -6.005 1.055 -1.510 1.00 0.00 C ATOM 356 O ASN A 24 -5.091 1.732 -1.036 1.00 0.00 O ATOM 357 CB ASN A 24 -7.754 0.152 0.034 1.00 0.00 C ATOM 358 CG ASN A 24 -7.325 0.567 1.428 1.00 0.00 C ATOM 359 OD1 ASN A 24 -6.398 -0.005 2.001 1.00 0.00 O ATOM 360 ND2 ASN A 24 -8.001 1.568 1.982 1.00 0.00 N ATOM 0 H ASN A 24 -8.939 0.280 -2.139 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.538 2.206 -0.561 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.825 -0.051 0.032 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.253 -0.778 -0.236 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.758 1.891 2.919 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.763 2.014 1.471 1.00 0.00 H new ATOM 367 N LEU A 25 -5.814 0.152 -2.465 1.00 0.00 N ATOM 368 CA LEU A 25 -4.492 -0.102 -3.025 1.00 0.00 C ATOM 369 C LEU A 25 -3.896 1.172 -3.615 1.00 0.00 C ATOM 370 O LEU A 25 -2.809 1.600 -3.224 1.00 0.00 O ATOM 371 CB LEU A 25 -4.571 -1.187 -4.101 1.00 0.00 C ATOM 372 CG LEU A 25 -3.405 -1.240 -5.088 1.00 0.00 C ATOM 373 CD1 LEU A 25 -3.524 -0.128 -6.117 1.00 0.00 C ATOM 374 CD2 LEU A 25 -2.077 -1.146 -4.350 1.00 0.00 C ATOM 0 H LEU A 25 -6.559 -0.417 -2.868 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.844 -0.445 -2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.647 -2.156 -3.607 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.492 -1.044 -4.666 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.441 -2.196 -5.611 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.685 -0.183 -6.810 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.458 -0.240 -6.668 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.515 0.838 -5.612 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.258 -1.185 -5.068 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.032 -0.206 -3.800 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.988 -1.979 -3.653 1.00 0.00 H new ATOM 386 N ILE A 26 -4.615 1.775 -4.555 1.00 0.00 N ATOM 387 CA ILE A 26 -4.159 3.003 -5.196 1.00 0.00 C ATOM 388 C ILE A 26 -3.634 3.997 -4.166 1.00 0.00 C ATOM 389 O ILE A 26 -2.553 4.564 -4.329 1.00 0.00 O ATOM 390 CB ILE A 26 -5.288 3.668 -6.006 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.785 2.722 -7.101 1.00 0.00 C ATOM 392 CG2 ILE A 26 -4.805 4.978 -6.610 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.802 3.351 -8.027 1.00 0.00 C ATOM 0 H ILE A 26 -5.516 1.434 -4.890 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.352 2.725 -5.874 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.119 3.884 -5.334 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.933 2.380 -7.689 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.226 1.840 -6.636 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.614 5.436 -7.179 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.494 5.654 -5.813 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.960 4.784 -7.271 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.110 2.623 -8.778 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.671 3.668 -7.451 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.359 4.216 -8.520 1.00 0.00 H new ATOM 405 N LYS A 27 -4.405 4.204 -3.104 1.00 0.00 N ATOM 406 CA LYS A 27 -4.017 5.128 -2.045 1.00 0.00 C ATOM 407 C LYS A 27 -2.628 4.792 -1.511 1.00 0.00 C ATOM 408 O LYS A 27 -1.720 5.623 -1.548 1.00 0.00 O ATOM 409 CB LYS A 27 -5.037 5.087 -0.905 1.00 0.00 C ATOM 410 CG LYS A 27 -4.902 6.240 0.074 1.00 0.00 C ATOM 411 CD LYS A 27 -6.017 6.228 1.106 1.00 0.00 C ATOM 412 CE LYS A 27 -7.263 6.931 0.590 1.00 0.00 C ATOM 413 NZ LYS A 27 -8.061 6.055 -0.311 1.00 0.00 N ATOM 0 H LYS A 27 -5.303 3.744 -2.954 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.992 6.133 -2.466 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.042 5.096 -1.327 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.927 4.147 -0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.938 6.179 0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.919 7.184 -0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.261 5.198 1.367 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.675 6.716 2.019 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.880 7.243 1.433 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.974 7.836 0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.074 6.238 -0.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.812 6.256 -1.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.855 5.058 -0.098 1.00 0.00 H new ATOM 427 N HIS A 28 -2.469 3.568 -1.017 1.00 0.00 N ATOM 428 CA HIS A 28 -1.190 3.122 -0.477 1.00 0.00 C ATOM 429 C HIS A 28 -0.039 3.550 -1.383 1.00 0.00 C ATOM 430 O HIS A 28 0.827 4.325 -0.977 1.00 0.00 O ATOM 431 CB HIS A 28 -1.185 1.602 -0.311 1.00 0.00 C ATOM 432 CG HIS A 28 0.175 0.989 -0.440 1.00 0.00 C ATOM 433 ND1 HIS A 28 1.096 0.978 0.587 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.770 0.363 -1.482 1.00 0.00 C ATOM 435 CE1 HIS A 28 2.198 0.373 0.181 1.00 0.00 C ATOM 436 NE2 HIS A 28 2.026 -0.010 -1.071 1.00 0.00 N ATOM 0 H HIS A 28 -3.210 2.868 -0.980 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.054 3.587 0.499 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.596 1.350 0.666 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.845 1.161 -1.058 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.949 1.375 1.515 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.337 0.189 -2.456 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.088 0.218 0.772 1.00 0.00 H new ATOM 444 N ILE A 29 -0.037 3.040 -2.610 1.00 0.00 N ATOM 445 CA ILE A 29 1.006 3.370 -3.572 1.00 0.00 C ATOM 446 C ILE A 29 1.419 4.834 -3.456 1.00 0.00 C ATOM 447 O ILE A 29 2.553 5.142 -3.091 1.00 0.00 O ATOM 448 CB ILE A 29 0.550 3.091 -5.016 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.217 1.607 -5.191 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.625 3.518 -6.004 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.710 1.329 -6.353 1.00 0.00 C ATOM 0 H ILE A 29 -0.746 2.397 -2.961 1.00 0.00 H new ATOM 0 HA ILE A 29 1.860 2.734 -3.340 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.350 3.673 -5.215 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.143 1.050 -5.334 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.241 1.235 -4.274 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.287 3.314 -7.020 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.818 4.585 -5.893 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.541 2.961 -5.808 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.902 0.258 -6.417 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.651 1.858 -6.203 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.246 1.670 -7.278 1.00 0.00 H new ATOM 463 N ARG A 30 0.489 5.731 -3.766 1.00 0.00 N ATOM 464 CA ARG A 30 0.755 7.163 -3.696 1.00 0.00 C ATOM 465 C ARG A 30 1.007 7.599 -2.255 1.00 0.00 C ATOM 466 O ARG A 30 1.540 8.680 -2.008 1.00 0.00 O ATOM 467 CB ARG A 30 -0.418 7.951 -4.281 1.00 0.00 C ATOM 468 CG ARG A 30 -0.398 8.037 -5.798 1.00 0.00 C ATOM 469 CD ARG A 30 -0.858 6.736 -6.436 1.00 0.00 C ATOM 470 NE ARG A 30 -0.742 6.769 -7.892 1.00 0.00 N ATOM 471 CZ ARG A 30 -1.407 5.952 -8.701 1.00 0.00 C ATOM 472 NH1 ARG A 30 -2.232 5.043 -8.199 1.00 0.00 N ATOM 473 NH2 ARG A 30 -1.249 6.044 -10.015 1.00 0.00 N ATOM 0 H ARG A 30 -0.455 5.492 -4.068 1.00 0.00 H new ATOM 0 HA ARG A 30 1.650 7.370 -4.282 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.351 7.485 -3.964 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.409 8.960 -3.868 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.043 8.852 -6.126 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.611 8.273 -6.137 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.264 5.910 -6.044 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.894 6.543 -6.159 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.116 7.457 -8.310 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.357 4.970 -7.189 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.741 4.417 -8.823 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.616 6.743 -10.405 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.760 5.416 -10.635 1.00 0.00 H new ATOM 487 N ASP A 31 0.619 6.750 -1.310 1.00 0.00 N ATOM 488 CA ASP A 31 0.802 7.047 0.106 1.00 0.00 C ATOM 489 C ASP A 31 2.267 6.901 0.506 1.00 0.00 C ATOM 490 O ASP A 31 2.805 7.727 1.243 1.00 0.00 O ATOM 491 CB ASP A 31 -0.067 6.122 0.960 1.00 0.00 C ATOM 492 CG ASP A 31 -0.254 6.643 2.371 1.00 0.00 C ATOM 493 OD1 ASP A 31 -0.539 7.849 2.525 1.00 0.00 O ATOM 494 OD2 ASP A 31 -0.113 5.846 3.322 1.00 0.00 O ATOM 0 H ASP A 31 0.176 5.851 -1.499 1.00 0.00 H new ATOM 0 HA ASP A 31 0.497 8.079 0.278 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.042 6.005 0.487 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.389 5.133 0.999 1.00 0.00 H new ATOM 499 N MET A 32 2.907 5.844 0.016 1.00 0.00 N ATOM 500 CA MET A 32 4.310 5.590 0.323 1.00 0.00 C ATOM 501 C MET A 32 5.188 5.846 -0.897 1.00 0.00 C ATOM 502 O MET A 32 6.201 6.541 -0.810 1.00 0.00 O ATOM 503 CB MET A 32 4.496 4.151 0.807 1.00 0.00 C ATOM 504 CG MET A 32 3.773 3.849 2.110 1.00 0.00 C ATOM 505 SD MET A 32 4.277 2.278 2.837 1.00 0.00 S ATOM 506 CE MET A 32 5.968 2.647 3.301 1.00 0.00 C ATOM 0 H MET A 32 2.477 5.150 -0.595 1.00 0.00 H new ATOM 0 HA MET A 32 4.612 6.274 1.116 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.139 3.468 0.036 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.560 3.955 0.938 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.965 4.652 2.822 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.698 3.833 1.929 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.295 1.948 4.071 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.614 2.553 2.428 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.026 3.665 3.686 1.00 0.00 H new ATOM 516 N HIS A 33 4.794 5.281 -2.034 1.00 0.00 N ATOM 517 CA HIS A 33 5.546 5.448 -3.272 1.00 0.00 C ATOM 518 C HIS A 33 5.433 6.880 -3.787 1.00 0.00 C ATOM 519 O HIS A 33 6.418 7.470 -4.231 1.00 0.00 O ATOM 520 CB HIS A 33 5.044 4.471 -4.335 1.00 0.00 C ATOM 521 CG HIS A 33 4.978 3.052 -3.861 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.874 2.518 -2.959 1.00 0.00 N ATOM 523 CD2 HIS A 33 4.116 2.055 -4.167 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.567 1.253 -2.732 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.503 0.948 -3.453 1.00 0.00 N ATOM 0 H HIS A 33 3.958 4.703 -2.123 1.00 0.00 H new ATOM 0 HA HIS A 33 6.595 5.237 -3.062 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.052 4.782 -4.663 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.699 4.525 -5.205 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.652 3.021 -2.533 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.279 2.118 -4.847 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.096 0.583 -2.070 1.00 0.00 H new ATOM 533 N ASP A 34 4.226 7.433 -3.724 1.00 0.00 N ATOM 534 CA ASP A 34 3.984 8.795 -4.183 1.00 0.00 C ATOM 535 C ASP A 34 4.865 9.129 -5.383 1.00 0.00 C ATOM 536 O ASP A 34 5.612 10.108 -5.383 1.00 0.00 O ATOM 537 CB ASP A 34 4.244 9.791 -3.052 1.00 0.00 C ATOM 538 CG ASP A 34 5.617 9.620 -2.433 1.00 0.00 C ATOM 539 OD1 ASP A 34 6.605 10.073 -3.048 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.704 9.031 -1.335 1.00 0.00 O ATOM 0 H ASP A 34 3.400 6.958 -3.359 1.00 0.00 H new ATOM 0 HA ASP A 34 2.940 8.868 -4.489 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.146 10.806 -3.436 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.483 9.667 -2.281 1.00 0.00 H new ATOM 545 N PRO A 35 4.779 8.296 -6.431 1.00 0.00 N ATOM 546 CA PRO A 35 5.561 8.481 -7.657 1.00 0.00 C ATOM 547 C PRO A 35 5.104 9.695 -8.459 1.00 0.00 C ATOM 548 O PRO A 35 5.793 10.139 -9.376 1.00 0.00 O ATOM 549 CB PRO A 35 5.302 7.193 -8.441 1.00 0.00 C ATOM 550 CG PRO A 35 3.984 6.707 -7.947 1.00 0.00 C ATOM 551 CD PRO A 35 3.910 7.109 -6.500 1.00 0.00 C ATOM 0 HA PRO A 35 6.615 8.662 -7.445 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.277 7.381 -9.514 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.087 6.457 -8.264 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.167 7.149 -8.517 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.901 5.626 -8.056 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.888 7.341 -6.199 1.00 0.00 H new ATOM 0 HD3 PRO A 35 4.263 6.314 -5.843 1.00 0.00 H new ATOM 559 N GLN A 36 3.938 10.226 -8.106 1.00 0.00 N ATOM 560 CA GLN A 36 3.389 11.388 -8.794 1.00 0.00 C ATOM 561 C GLN A 36 3.351 12.601 -7.869 1.00 0.00 C ATOM 562 O GLN A 36 2.437 12.746 -7.057 1.00 0.00 O ATOM 563 CB GLN A 36 1.982 11.083 -9.312 1.00 0.00 C ATOM 564 CG GLN A 36 1.616 11.856 -10.569 1.00 0.00 C ATOM 565 CD GLN A 36 1.271 13.305 -10.283 1.00 0.00 C ATOM 566 OE1 GLN A 36 0.270 13.599 -9.629 1.00 0.00 O ATOM 567 NE2 GLN A 36 2.100 14.219 -10.774 1.00 0.00 N ATOM 0 H GLN A 36 3.356 9.870 -7.348 1.00 0.00 H new ATOM 0 HA GLN A 36 4.038 11.618 -9.639 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.902 10.015 -9.516 1.00 0.00 H new ATOM 0 HB3 GLN A 36 1.258 11.313 -8.530 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.449 11.816 -11.271 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.767 11.373 -11.054 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.918 13.930 -11.311 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.919 15.210 -10.615 1.00 0.00 H new ATOM 576 N ASP A 37 4.349 13.468 -7.998 1.00 0.00 N ATOM 577 CA ASP A 37 4.430 14.669 -7.175 1.00 0.00 C ATOM 578 C ASP A 37 3.154 15.496 -7.294 1.00 0.00 C ATOM 579 O ASP A 37 2.910 16.351 -6.444 1.00 0.00 O ATOM 580 CB ASP A 37 5.639 15.512 -7.583 1.00 0.00 C ATOM 581 CG ASP A 37 5.510 16.069 -8.987 1.00 0.00 C ATOM 582 OD1 ASP A 37 5.343 15.267 -9.930 1.00 0.00 O ATOM 583 OD2 ASP A 37 5.575 17.306 -9.142 1.00 0.00 O ATOM 0 H ASP A 37 5.113 13.362 -8.665 1.00 0.00 H new ATOM 0 HA ASP A 37 4.546 14.361 -6.136 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.759 16.335 -6.878 1.00 0.00 H new ATOM 0 HB3 ASP A 37 6.541 14.903 -7.518 1.00 0.00 H new TER 588 ASP A 37 HETATM 589 ZN ZN A 181 3.378 -0.504 -2.600 1.00 0.00 ZN