USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 268 hydrogens (11 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 13 ASNHD21 : A 13 ASN ND2 : A 101 GAL C1 :(H bumps) USER MOD Set 1.1: A 15 THR OG1 : rot 162:sc= 1.15 USER MOD Set 1.2: A 101 GAL O2 : rot 180:sc= 0.983 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -129:sc= 0 (180deg=-0.0114) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.08 K(o=1.1,f=-6.1!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.245 X(o=0.25,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 GAL O3 : rot 85:sc= 0.0603 USER MOD Single : A 101 GAL O4 : rot 142:sc= 0.827 USER MOD Single : A 101 GAL O6 : rot 180:sc= 0.751 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.544 -3.926 3.542 1.00 0.00 N ATOM 2 CA LYS A 1 -10.665 -2.725 3.539 1.00 0.00 C ATOM 3 C LYS A 1 -9.963 -2.553 2.187 1.00 0.00 C ATOM 4 O LYS A 1 -10.320 -1.653 1.425 1.00 0.00 O ATOM 5 CB LYS A 1 -9.693 -2.723 4.741 1.00 0.00 C ATOM 6 CG LYS A 1 -8.855 -1.436 4.840 1.00 0.00 C ATOM 7 CD LYS A 1 -7.877 -1.508 6.026 1.00 0.00 C ATOM 8 CE LYS A 1 -6.984 -0.265 6.136 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.750 0.951 6.520 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.005 -4.016 4.470 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.269 -3.827 2.803 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.973 -4.775 3.356 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.295 -1.845 3.669 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.263 -2.849 5.661 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.024 -3.580 4.660 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.300 -1.287 3.914 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.514 -0.576 4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.442 -1.627 6.950 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.249 -2.393 5.920 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.202 -0.447 6.874 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.487 -0.092 5.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.104 1.763 6.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.480 1.142 5.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.203 0.799 7.444 1.00 0.00 H new ATOM 25 N LEU A 2 -8.977 -3.400 1.872 1.00 0.00 N ATOM 26 CA LEU A 2 -8.316 -3.475 0.557 1.00 0.00 C ATOM 27 C LEU A 2 -9.211 -4.223 -0.471 1.00 0.00 C ATOM 28 O LEU A 2 -9.999 -5.087 -0.062 1.00 0.00 O ATOM 29 CB LEU A 2 -6.956 -4.186 0.727 1.00 0.00 C ATOM 30 CG LEU A 2 -5.754 -3.264 1.023 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.929 -2.332 2.220 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.519 -4.122 1.294 1.00 0.00 C ATOM 0 H LEU A 2 -8.604 -4.073 2.541 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.154 -2.468 0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.044 -4.910 1.537 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.744 -4.749 -0.182 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.656 -2.634 0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.031 -1.727 2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.786 -1.680 2.051 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.095 -2.923 3.120 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.666 -3.476 1.504 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.705 -4.767 2.152 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.303 -4.735 0.419 1.00 0.00 H new ATOM 44 N PRO A 3 -9.103 -3.942 -1.789 1.00 0.00 N ATOM 45 CA PRO A 3 -9.809 -4.685 -2.843 1.00 0.00 C ATOM 46 C PRO A 3 -9.270 -6.124 -3.031 1.00 0.00 C ATOM 47 O PRO A 3 -8.218 -6.467 -2.479 1.00 0.00 O ATOM 48 CB PRO A 3 -9.649 -3.857 -4.130 1.00 0.00 C ATOM 49 CG PRO A 3 -9.099 -2.510 -3.669 1.00 0.00 C ATOM 50 CD PRO A 3 -8.349 -2.857 -2.391 1.00 0.00 C ATOM 0 HA PRO A 3 -10.857 -4.813 -2.572 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.968 -4.343 -4.829 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.603 -3.739 -4.644 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.439 -2.068 -4.415 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.897 -1.791 -3.484 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.325 -3.161 -2.606 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.293 -1.998 -1.722 1.00 0.00 H new ATOM 58 N PRO A 4 -9.937 -6.977 -3.837 1.00 0.00 N ATOM 59 CA PRO A 4 -9.510 -8.358 -4.088 1.00 0.00 C ATOM 60 C PRO A 4 -8.064 -8.485 -4.597 1.00 0.00 C ATOM 61 O PRO A 4 -7.633 -7.761 -5.499 1.00 0.00 O ATOM 62 CB PRO A 4 -10.518 -8.929 -5.091 1.00 0.00 C ATOM 63 CG PRO A 4 -11.781 -8.117 -4.810 1.00 0.00 C ATOM 64 CD PRO A 4 -11.221 -6.734 -4.482 1.00 0.00 C ATOM 0 HA PRO A 4 -9.500 -8.917 -3.152 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.179 -8.804 -6.119 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.681 -9.996 -4.936 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.447 -8.091 -5.673 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.352 -8.531 -3.979 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.100 -6.135 -5.385 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.893 -6.184 -3.823 1.00 0.00 H new ATOM 72 N GLY A 5 -7.308 -9.420 -4.012 1.00 0.00 N ATOM 73 CA GLY A 5 -5.903 -9.704 -4.340 1.00 0.00 C ATOM 74 C GLY A 5 -4.865 -8.739 -3.751 1.00 0.00 C ATOM 75 O GLY A 5 -3.683 -9.084 -3.714 1.00 0.00 O ATOM 0 H GLY A 5 -7.668 -10.022 -3.271 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.668 -10.712 -3.998 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.797 -9.702 -5.425 1.00 0.00 H new ATOM 79 N TRP A 6 -5.268 -7.561 -3.264 1.00 0.00 N ATOM 80 CA TRP A 6 -4.374 -6.603 -2.605 1.00 0.00 C ATOM 81 C TRP A 6 -4.025 -6.972 -1.156 1.00 0.00 C ATOM 82 O TRP A 6 -4.885 -7.396 -0.381 1.00 0.00 O ATOM 83 CB TRP A 6 -4.947 -5.184 -2.677 1.00 0.00 C ATOM 84 CG TRP A 6 -4.965 -4.533 -4.026 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.954 -4.658 -4.938 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.883 -3.835 -4.719 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.623 -3.966 -6.085 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.343 -3.461 -6.018 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.572 -3.445 -4.366 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.548 -2.735 -6.917 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.764 -2.719 -5.263 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.248 -2.363 -6.535 1.00 0.00 C ATOM 0 H TRP A 6 -6.235 -7.242 -3.317 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.437 -6.644 -3.160 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.969 -5.210 -2.298 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.373 -4.550 -2.001 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.867 -5.216 -4.791 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.247 -3.844 -6.882 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.183 -3.708 -3.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.930 -2.465 -7.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.764 -2.433 -4.972 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.622 -1.805 -7.216 1.00 0.00 H new ATOM 103 N GLU A 7 -2.772 -6.731 -0.771 1.00 0.00 N ATOM 104 CA GLU A 7 -2.233 -6.852 0.591 1.00 0.00 C ATOM 105 C GLU A 7 -1.191 -5.753 0.879 1.00 0.00 C ATOM 106 O GLU A 7 -0.569 -5.214 -0.044 1.00 0.00 O ATOM 107 CB GLU A 7 -1.583 -8.238 0.786 1.00 0.00 C ATOM 108 CG GLU A 7 -2.553 -9.432 0.820 1.00 0.00 C ATOM 109 CD GLU A 7 -3.529 -9.437 2.018 1.00 0.00 C ATOM 110 OE1 GLU A 7 -4.442 -10.299 2.040 1.00 0.00 O ATOM 111 OE2 GLU A 7 -3.376 -8.630 2.969 1.00 0.00 O ATOM 0 H GLU A 7 -2.062 -6.428 -1.437 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.063 -6.735 1.288 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.866 -8.399 -0.019 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.018 -8.226 1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.132 -9.438 -0.103 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.972 -10.354 0.838 1.00 0.00 H new ATOM 118 N LYS A 8 -0.974 -5.415 2.157 1.00 0.00 N ATOM 119 CA LYS A 8 0.147 -4.549 2.567 1.00 0.00 C ATOM 120 C LYS A 8 1.485 -5.289 2.462 1.00 0.00 C ATOM 121 O LYS A 8 1.565 -6.493 2.727 1.00 0.00 O ATOM 122 CB LYS A 8 -0.055 -3.964 3.975 1.00 0.00 C ATOM 123 CG LYS A 8 -0.940 -2.711 3.916 1.00 0.00 C ATOM 124 CD LYS A 8 -1.241 -2.126 5.304 1.00 0.00 C ATOM 125 CE LYS A 8 0.012 -1.544 5.974 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.303 -0.976 7.311 1.00 0.00 N ATOM 0 H LYS A 8 -1.561 -5.728 2.930 1.00 0.00 H new ATOM 0 HA LYS A 8 0.170 -3.708 1.874 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.515 -4.711 4.623 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.911 -3.713 4.413 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.448 -1.953 3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.879 -2.958 3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.997 -1.346 5.211 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.663 -2.904 5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.767 -2.323 6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.439 -0.768 5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.564 -0.591 7.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.006 -0.216 7.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.688 -1.723 7.924 1.00 0.00 H new ATOM 140 N ARG A 9 2.535 -4.556 2.094 1.00 0.00 N ATOM 141 CA ARG A 9 3.908 -5.051 1.871 1.00 0.00 C ATOM 142 C ARG A 9 4.932 -3.997 2.319 1.00 0.00 C ATOM 143 O ARG A 9 4.561 -2.857 2.605 1.00 0.00 O ATOM 144 CB ARG A 9 4.021 -5.462 0.386 1.00 0.00 C ATOM 145 CG ARG A 9 5.229 -6.358 0.076 1.00 0.00 C ATOM 146 CD ARG A 9 5.076 -7.021 -1.300 1.00 0.00 C ATOM 147 NE ARG A 9 6.264 -7.833 -1.631 1.00 0.00 N ATOM 148 CZ ARG A 9 6.668 -8.197 -2.836 1.00 0.00 C ATOM 149 NH1 ARG A 9 5.977 -7.950 -3.912 1.00 0.00 N ATOM 150 NH2 ARG A 9 7.794 -8.832 -2.984 1.00 0.00 N ATOM 0 H ARG A 9 2.456 -3.552 1.934 1.00 0.00 H new ATOM 0 HA ARG A 9 4.130 -5.931 2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.110 -5.984 0.094 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.083 -4.562 -0.226 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.143 -5.765 0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.326 -7.124 0.845 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.187 -7.651 -1.307 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.930 -6.256 -2.062 1.00 0.00 H new ATOM 0 HE ARG A 9 6.834 -8.147 -0.846 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.086 -7.457 -3.844 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.326 -8.249 -4.822 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.367 -9.050 -2.169 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.103 -9.112 -3.915 1.00 0.00 H new ATOM 164 N MET A 10 6.212 -4.356 2.417 1.00 0.00 N ATOM 165 CA MET A 10 7.242 -3.484 2.999 1.00 0.00 C ATOM 166 C MET A 10 8.642 -3.807 2.462 1.00 0.00 C ATOM 167 O MET A 10 9.040 -4.970 2.356 1.00 0.00 O ATOM 168 CB MET A 10 7.204 -3.604 4.534 1.00 0.00 C ATOM 169 CG MET A 10 8.078 -2.557 5.239 1.00 0.00 C ATOM 170 SD MET A 10 8.159 -2.710 7.045 1.00 0.00 S ATOM 171 CE MET A 10 9.262 -4.145 7.194 1.00 0.00 C ATOM 0 H MET A 10 6.567 -5.257 2.097 1.00 0.00 H new ATOM 0 HA MET A 10 7.024 -2.457 2.707 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.174 -3.499 4.876 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.536 -4.601 4.823 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.090 -2.622 4.839 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.701 -1.565 4.991 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.810 -4.884 7.855 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.420 -4.586 6.210 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.219 -3.827 7.606 1.00 0.00 H new ATOM 181 N PHE A 11 9.385 -2.753 2.126 1.00 0.00 N ATOM 182 CA PHE A 11 10.778 -2.790 1.680 1.00 0.00 C ATOM 183 C PHE A 11 11.809 -3.117 2.776 1.00 0.00 C ATOM 184 O PHE A 11 11.543 -2.929 3.966 1.00 0.00 O ATOM 185 CB PHE A 11 11.106 -1.472 0.963 1.00 0.00 C ATOM 186 CG PHE A 11 10.411 -1.272 -0.369 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.370 -0.331 -0.477 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.813 -2.001 -1.505 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.737 -0.115 -1.712 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.174 -1.789 -2.741 1.00 0.00 C ATOM 191 CZ PHE A 11 9.137 -0.844 -2.846 1.00 0.00 C ATOM 0 H PHE A 11 9.014 -1.803 2.159 1.00 0.00 H new ATOM 0 HA PHE A 11 10.864 -3.631 0.991 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.842 -0.644 1.621 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.183 -1.422 0.804 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.057 0.227 0.393 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.612 -2.723 -1.428 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.942 0.612 -1.791 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.480 -2.352 -3.610 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.649 -0.679 -3.795 1.00 0.00 H new ATOM 201 N ALA A 12 13.018 -3.539 2.388 1.00 0.00 N ATOM 202 CA ALA A 12 14.116 -3.841 3.320 1.00 0.00 C ATOM 203 C ALA A 12 14.590 -2.621 4.150 1.00 0.00 C ATOM 204 O ALA A 12 15.148 -2.787 5.238 1.00 0.00 O ATOM 205 CB ALA A 12 15.270 -4.437 2.506 1.00 0.00 C ATOM 0 H ALA A 12 13.266 -3.683 1.409 1.00 0.00 H new ATOM 0 HA ALA A 12 13.748 -4.551 4.060 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.101 -4.672 3.171 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.933 -5.348 2.010 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.597 -3.716 1.757 1.00 0.00 H new ATOM 211 N ASN A 13 14.342 -1.399 3.662 1.00 0.00 N ATOM 212 CA ASN A 13 14.593 -0.132 4.367 1.00 0.00 C ATOM 213 C ASN A 13 13.507 0.245 5.410 1.00 0.00 C ATOM 214 O ASN A 13 13.664 1.244 6.120 1.00 0.00 O ATOM 215 CB ASN A 13 14.801 0.987 3.321 1.00 0.00 C ATOM 216 CG ASN A 13 13.603 1.228 2.412 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.486 0.831 2.729 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.822 1.893 1.287 1.00 0.00 N ATOM 0 H ASN A 13 13.947 -1.259 2.732 1.00 0.00 H new ATOM 0 HA ASN A 13 15.497 -0.262 4.962 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.039 1.915 3.841 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.665 0.736 2.705 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.764 2.208 1.056 1.00 0.00 H new ATOM 224 N GLY A 14 12.414 -0.524 5.514 1.00 0.00 N ATOM 225 CA GLY A 14 11.300 -0.282 6.441 1.00 0.00 C ATOM 226 C GLY A 14 10.160 0.601 5.905 1.00 0.00 C ATOM 227 O GLY A 14 9.335 1.063 6.698 1.00 0.00 O ATOM 0 H GLY A 14 12.277 -1.355 4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.881 -1.245 6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.698 0.181 7.344 1.00 0.00 H new ATOM 231 N THR A 15 10.072 0.834 4.589 1.00 0.00 N ATOM 232 CA THR A 15 9.020 1.663 3.964 1.00 0.00 C ATOM 233 C THR A 15 7.887 0.742 3.502 1.00 0.00 C ATOM 234 O THR A 15 8.121 -0.256 2.818 1.00 0.00 O ATOM 235 CB THR A 15 9.594 2.417 2.750 1.00 0.00 C ATOM 236 OG1 THR A 15 10.436 3.451 3.210 1.00 0.00 O ATOM 237 CG2 THR A 15 8.547 3.075 1.850 1.00 0.00 C ATOM 0 H THR A 15 10.735 0.450 3.916 1.00 0.00 H new ATOM 0 HA THR A 15 8.647 2.390 4.685 1.00 0.00 H new ATOM 0 HB THR A 15 10.111 1.661 2.159 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.026 3.740 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.045 3.581 1.023 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.874 2.313 1.457 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.975 3.800 2.428 1.00 0.00 H new ATOM 245 N VAL A 16 6.644 1.093 3.849 1.00 0.00 N ATOM 246 CA VAL A 16 5.430 0.295 3.582 1.00 0.00 C ATOM 247 C VAL A 16 4.777 0.773 2.278 1.00 0.00 C ATOM 248 O VAL A 16 4.785 1.965 1.955 1.00 0.00 O ATOM 249 CB VAL A 16 4.440 0.430 4.762 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.027 -0.103 4.484 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.960 -0.329 5.990 1.00 0.00 C ATOM 0 H VAL A 16 6.443 1.965 4.338 1.00 0.00 H new ATOM 0 HA VAL A 16 5.703 -0.755 3.477 1.00 0.00 H new ATOM 0 HB VAL A 16 4.372 1.505 4.929 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.405 0.035 5.369 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.591 0.441 3.646 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.080 -1.164 4.240 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.251 -0.223 6.811 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.075 -1.385 5.744 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.925 0.081 6.289 1.00 0.00 H new ATOM 261 N TYR A 17 4.188 -0.169 1.542 1.00 0.00 N ATOM 262 CA TYR A 17 3.442 0.051 0.300 1.00 0.00 C ATOM 263 C TYR A 17 2.344 -1.024 0.162 1.00 0.00 C ATOM 264 O TYR A 17 2.178 -1.894 1.023 1.00 0.00 O ATOM 265 CB TYR A 17 4.431 0.027 -0.883 1.00 0.00 C ATOM 266 CG TYR A 17 5.105 -1.300 -1.201 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.198 -1.744 -0.431 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.696 -2.045 -2.327 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.904 -2.903 -0.807 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.393 -3.210 -2.702 1.00 0.00 C ATOM 271 CZ TYR A 17 6.518 -3.625 -1.955 1.00 0.00 C ATOM 272 OH TYR A 17 7.243 -4.706 -2.349 1.00 0.00 O ATOM 0 H TYR A 17 4.219 -1.154 1.807 1.00 0.00 H new ATOM 0 HA TYR A 17 2.948 1.022 0.310 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.899 0.357 -1.775 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.211 0.763 -0.686 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.495 -1.194 0.450 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.843 -1.720 -2.905 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.742 -3.239 -0.215 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.069 -3.784 -3.557 1.00 0.00 H new ATOM 0 HH TYR A 17 6.843 -5.091 -3.157 1.00 0.00 H new ATOM 282 N TYR A 18 1.571 -0.961 -0.922 1.00 0.00 N ATOM 283 CA TYR A 18 0.476 -1.882 -1.236 1.00 0.00 C ATOM 284 C TYR A 18 0.816 -2.716 -2.475 1.00 0.00 C ATOM 285 O TYR A 18 1.376 -2.196 -3.445 1.00 0.00 O ATOM 286 CB TYR A 18 -0.824 -1.088 -1.421 1.00 0.00 C ATOM 287 CG TYR A 18 -1.217 -0.271 -0.201 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.747 1.051 -0.061 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.025 -0.837 0.807 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.063 1.801 1.088 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.340 -0.091 1.958 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.859 1.227 2.104 1.00 0.00 C ATOM 293 OH TYR A 18 -2.164 1.938 3.223 1.00 0.00 O ATOM 0 H TYR A 18 1.694 -0.240 -1.633 1.00 0.00 H new ATOM 0 HA TYR A 18 0.335 -2.578 -0.409 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.713 -0.420 -2.275 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.632 -1.780 -1.660 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.141 1.491 -0.839 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.402 -1.843 0.696 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.698 2.812 1.192 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.952 -0.529 2.732 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.720 1.391 3.816 1.00 0.00 H new ATOM 303 N PHE A 19 0.473 -4.004 -2.456 1.00 0.00 N ATOM 304 CA PHE A 19 0.844 -4.967 -3.492 1.00 0.00 C ATOM 305 C PHE A 19 -0.255 -5.998 -3.794 1.00 0.00 C ATOM 306 O PHE A 19 -0.812 -6.594 -2.871 1.00 0.00 O ATOM 307 CB PHE A 19 2.171 -5.629 -3.107 1.00 0.00 C ATOM 308 CG PHE A 19 2.608 -6.694 -4.088 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.111 -6.274 -5.328 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.480 -8.069 -3.808 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.478 -7.211 -6.298 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.876 -9.013 -4.774 1.00 0.00 C ATOM 313 CZ PHE A 19 3.370 -8.587 -6.021 1.00 0.00 C ATOM 0 H PHE A 19 -0.082 -4.415 -1.705 1.00 0.00 H new ATOM 0 HA PHE A 19 0.970 -4.422 -4.428 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.946 -4.865 -3.040 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.075 -6.073 -2.116 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.215 -5.219 -5.535 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.081 -8.396 -2.859 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.844 -6.880 -7.259 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.800 -10.068 -4.557 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.665 -9.314 -6.763 1.00 0.00 H new ATOM 323 N ASN A 20 -0.571 -6.224 -5.070 1.00 0.00 N ATOM 324 CA ASN A 20 -1.537 -7.234 -5.493 1.00 0.00 C ATOM 325 C ASN A 20 -0.824 -8.551 -5.838 1.00 0.00 C ATOM 326 O ASN A 20 -0.045 -8.615 -6.791 1.00 0.00 O ATOM 327 CB ASN A 20 -2.367 -6.691 -6.662 1.00 0.00 C ATOM 328 CG ASN A 20 -3.588 -7.561 -6.898 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.486 -8.747 -7.174 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.775 -7.012 -6.799 1.00 0.00 N ATOM 0 H ASN A 20 -0.158 -5.705 -5.845 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.222 -7.456 -4.675 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.678 -5.668 -6.450 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.757 -6.658 -7.565 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.612 -7.575 -6.952 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.861 -6.022 -6.569 1.00 0.00 H new ATOM 337 N HIS A 21 -1.106 -9.619 -5.087 1.00 0.00 N ATOM 338 CA HIS A 21 -0.429 -10.914 -5.253 1.00 0.00 C ATOM 339 C HIS A 21 -0.897 -11.695 -6.497 1.00 0.00 C ATOM 340 O HIS A 21 -0.169 -12.560 -6.992 1.00 0.00 O ATOM 341 CB HIS A 21 -0.574 -11.730 -3.954 1.00 0.00 C ATOM 342 CG HIS A 21 -1.832 -12.564 -3.845 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.987 -13.864 -4.343 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.964 -12.224 -3.162 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.212 -14.265 -3.962 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.822 -13.298 -3.256 1.00 0.00 N ATOM 0 H HIS A 21 -1.808 -9.614 -4.347 1.00 0.00 H new ATOM 0 HA HIS A 21 0.628 -10.722 -5.437 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.288 -12.391 -3.863 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.540 -11.043 -3.108 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.151 -11.293 -2.647 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.645 -15.228 -4.191 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.760 -13.350 -2.858 1.00 0.00 H new ATOM 354 N ILE A 22 -2.086 -11.380 -7.024 1.00 0.00 N ATOM 355 CA ILE A 22 -2.713 -12.039 -8.178 1.00 0.00 C ATOM 356 C ILE A 22 -2.240 -11.412 -9.501 1.00 0.00 C ATOM 357 O ILE A 22 -1.970 -12.124 -10.471 1.00 0.00 O ATOM 358 CB ILE A 22 -4.257 -11.945 -8.046 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.726 -12.410 -6.642 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.933 -12.766 -9.157 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.244 -12.451 -6.427 1.00 0.00 C ATOM 0 H ILE A 22 -2.662 -10.629 -6.643 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.415 -13.087 -8.190 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.552 -10.902 -8.160 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.324 -13.406 -6.457 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.290 -11.746 -5.895 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.016 -12.693 -9.055 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.633 -12.378 -10.130 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.630 -13.810 -9.074 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.459 -12.789 -5.413 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.659 -11.454 -6.572 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.694 -13.139 -7.142 1.00 0.00 H new ATOM 373 N THR A 23 -2.110 -10.083 -9.529 1.00 0.00 N ATOM 374 CA THR A 23 -1.811 -9.270 -10.728 1.00 0.00 C ATOM 375 C THR A 23 -0.404 -8.671 -10.799 1.00 0.00 C ATOM 376 O THR A 23 -0.015 -8.130 -11.838 1.00 0.00 O ATOM 377 CB THR A 23 -2.877 -8.183 -10.940 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.645 -7.116 -10.052 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.316 -8.637 -10.702 1.00 0.00 C ATOM 0 H THR A 23 -2.213 -9.515 -8.688 1.00 0.00 H new ATOM 0 HA THR A 23 -1.842 -9.988 -11.547 1.00 0.00 H new ATOM 0 HB THR A 23 -2.782 -7.904 -11.989 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.324 -6.423 -10.189 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.995 -7.802 -10.876 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.559 -9.450 -11.386 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.423 -8.983 -9.674 1.00 0.00 H new ATOM 387 N ASN A 24 0.365 -8.767 -9.710 1.00 0.00 N ATOM 388 CA ASN A 24 1.675 -8.135 -9.506 1.00 0.00 C ATOM 389 C ASN A 24 1.671 -6.587 -9.563 1.00 0.00 C ATOM 390 O ASN A 24 2.739 -5.971 -9.643 1.00 0.00 O ATOM 391 CB ASN A 24 2.751 -8.801 -10.390 1.00 0.00 C ATOM 392 CG ASN A 24 2.861 -10.298 -10.157 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.201 -10.763 -9.077 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.621 -11.105 -11.168 1.00 0.00 N ATOM 0 H ASN A 24 0.075 -9.318 -8.902 1.00 0.00 H new ATOM 0 HA ASN A 24 1.949 -8.326 -8.468 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.518 -8.617 -11.439 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.716 -8.335 -10.192 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.719 -12.113 -11.050 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.337 -10.722 -12.070 1.00 0.00 H new ATOM 401 N ALA A 25 0.498 -5.940 -9.509 1.00 0.00 N ATOM 402 CA ALA A 25 0.390 -4.482 -9.381 1.00 0.00 C ATOM 403 C ALA A 25 0.925 -3.975 -8.023 1.00 0.00 C ATOM 404 O ALA A 25 0.861 -4.685 -7.016 1.00 0.00 O ATOM 405 CB ALA A 25 -1.072 -4.074 -9.601 1.00 0.00 C ATOM 0 H ALA A 25 -0.404 -6.415 -9.553 1.00 0.00 H new ATOM 0 HA ALA A 25 1.015 -4.014 -10.141 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.166 -2.992 -9.508 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.390 -4.382 -10.597 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.701 -4.558 -8.854 1.00 0.00 H new ATOM 411 N SER A 26 1.421 -2.735 -7.977 1.00 0.00 N ATOM 412 CA SER A 26 1.956 -2.093 -6.762 1.00 0.00 C ATOM 413 C SER A 26 1.630 -0.592 -6.698 1.00 0.00 C ATOM 414 O SER A 26 1.549 0.079 -7.733 1.00 0.00 O ATOM 415 CB SER A 26 3.471 -2.315 -6.637 1.00 0.00 C ATOM 416 OG SER A 26 4.183 -1.756 -7.730 1.00 0.00 O ATOM 0 H SER A 26 1.465 -2.132 -8.799 1.00 0.00 H new ATOM 0 HA SER A 26 1.460 -2.571 -5.917 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.827 -1.871 -5.707 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.677 -3.384 -6.579 1.00 0.00 H new ATOM 0 HG SER A 26 5.142 -1.917 -7.612 1.00 0.00 H new ATOM 422 N GLN A 27 1.455 -0.053 -5.486 1.00 0.00 N ATOM 423 CA GLN A 27 1.196 1.372 -5.220 1.00 0.00 C ATOM 424 C GLN A 27 1.734 1.855 -3.865 1.00 0.00 C ATOM 425 O GLN A 27 1.698 1.124 -2.874 1.00 0.00 O ATOM 426 CB GLN A 27 -0.315 1.677 -5.220 1.00 0.00 C ATOM 427 CG GLN A 27 -0.989 1.748 -6.594 1.00 0.00 C ATOM 428 CD GLN A 27 -2.482 2.100 -6.546 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.193 1.985 -7.537 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.015 2.615 -5.456 1.00 0.00 N ATOM 0 H GLN A 27 1.490 -0.612 -4.634 1.00 0.00 H new ATOM 0 HA GLN A 27 1.716 1.894 -6.024 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.819 0.912 -4.630 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.473 2.628 -4.711 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.472 2.490 -7.202 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.870 0.787 -7.095 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.449 2.724 -4.614 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.993 2.904 -5.454 1.00 0.00 H new ATOM 439 N PHE A 28 2.169 3.118 -3.806 1.00 0.00 N ATOM 440 CA PHE A 28 2.502 3.810 -2.552 1.00 0.00 C ATOM 441 C PHE A 28 1.300 4.399 -1.789 1.00 0.00 C ATOM 442 O PHE A 28 1.336 4.552 -0.567 1.00 0.00 O ATOM 443 CB PHE A 28 3.632 4.827 -2.767 1.00 0.00 C ATOM 444 CG PHE A 28 5.010 4.205 -2.909 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.745 3.844 -1.763 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.565 3.999 -4.187 1.00 0.00 C ATOM 447 CE1 PHE A 28 7.032 3.292 -1.895 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.850 3.441 -4.318 1.00 0.00 C ATOM 449 CZ PHE A 28 7.586 3.091 -3.173 1.00 0.00 C ATOM 0 H PHE A 28 2.302 3.697 -4.635 1.00 0.00 H new ATOM 0 HA PHE A 28 2.868 3.034 -1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.415 5.411 -3.662 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.644 5.523 -1.928 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.320 3.991 -0.781 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.003 4.270 -5.068 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.596 3.022 -1.014 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.271 3.281 -5.300 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.575 2.669 -3.274 1.00 0.00 H new ATOM 459 N GLU A 29 0.219 4.699 -2.519 1.00 0.00 N ATOM 460 CA GLU A 29 -1.104 5.085 -1.999 1.00 0.00 C ATOM 461 C GLU A 29 -2.059 3.878 -1.990 1.00 0.00 C ATOM 462 O GLU A 29 -1.895 2.957 -2.797 1.00 0.00 O ATOM 463 CB GLU A 29 -1.636 6.270 -2.834 1.00 0.00 C ATOM 464 CG GLU A 29 -3.125 6.655 -2.721 1.00 0.00 C ATOM 465 CD GLU A 29 -3.628 7.046 -1.313 1.00 0.00 C ATOM 466 OE1 GLU A 29 -2.984 6.709 -0.290 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.705 7.683 -1.222 1.00 0.00 O ATOM 0 H GLU A 29 0.241 4.679 -3.539 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.026 5.411 -0.962 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.048 7.149 -2.570 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.431 6.052 -3.882 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.314 7.490 -3.396 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.723 5.816 -3.077 1.00 0.00 H new ATOM 474 N ARG A 30 -3.060 3.852 -1.097 1.00 0.00 N ATOM 475 CA ARG A 30 -3.935 2.676 -0.949 1.00 0.00 C ATOM 476 C ARG A 30 -4.695 2.329 -2.251 1.00 0.00 C ATOM 477 O ARG A 30 -5.100 3.232 -2.993 1.00 0.00 O ATOM 478 CB ARG A 30 -4.874 2.791 0.265 1.00 0.00 C ATOM 479 CG ARG A 30 -6.007 3.829 0.135 1.00 0.00 C ATOM 480 CD ARG A 30 -7.319 3.328 0.754 1.00 0.00 C ATOM 481 NE ARG A 30 -7.881 2.172 0.016 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.715 1.264 0.484 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.193 1.289 1.695 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.099 0.289 -0.280 1.00 0.00 N ATOM 0 H ARG A 30 -3.284 4.625 -0.470 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.275 1.832 -0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.320 1.814 0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.276 3.040 1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.707 4.756 0.623 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.168 4.060 -0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.144 3.044 1.792 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.047 4.139 0.764 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.592 2.068 -0.957 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.925 2.038 2.334 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.836 0.560 2.005 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.756 0.227 -1.239 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.744 -0.416 0.078 1.00 0.00 H new ATOM 498 N PRO A 31 -4.909 1.035 -2.542 1.00 0.00 N ATOM 499 CA PRO A 31 -5.600 0.569 -3.745 1.00 0.00 C ATOM 500 C PRO A 31 -7.113 0.823 -3.719 1.00 0.00 C ATOM 501 O PRO A 31 -7.719 0.939 -2.651 1.00 0.00 O ATOM 502 CB PRO A 31 -5.294 -0.925 -3.818 1.00 0.00 C ATOM 503 CG PRO A 31 -5.082 -1.324 -2.359 1.00 0.00 C ATOM 504 CD PRO A 31 -4.417 -0.093 -1.769 1.00 0.00 C ATOM 0 HA PRO A 31 -5.253 1.117 -4.621 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.116 -1.480 -4.269 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.407 -1.123 -4.420 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.024 -1.553 -1.861 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.451 -2.208 -2.269 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.667 0.018 -0.714 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.331 -0.167 -1.833 1.00 0.00 H new ATOM 512 N SER A 32 -7.732 0.844 -4.902 1.00 0.00 N ATOM 513 CA SER A 32 -9.180 1.058 -5.098 1.00 0.00 C ATOM 514 C SER A 32 -9.849 0.096 -6.102 1.00 0.00 C ATOM 515 O SER A 32 -11.077 0.105 -6.229 1.00 0.00 O ATOM 516 CB SER A 32 -9.427 2.518 -5.503 1.00 0.00 C ATOM 517 OG SER A 32 -8.781 2.818 -6.733 1.00 0.00 O ATOM 0 H SER A 32 -7.230 0.709 -5.780 1.00 0.00 H new ATOM 0 HA SER A 32 -9.652 0.834 -4.141 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.498 2.698 -5.597 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.059 3.184 -4.722 1.00 0.00 H new ATOM 0 HG SER A 32 -8.953 3.752 -6.973 1.00 0.00 H new ATOM 523 N GLY A 33 -9.074 -0.758 -6.790 1.00 0.00 N ATOM 524 CA GLY A 33 -9.561 -1.782 -7.730 1.00 0.00 C ATOM 525 C GLY A 33 -8.441 -2.424 -8.548 1.00 0.00 C ATOM 526 O GLY A 33 -7.618 -3.153 -7.953 1.00 0.00 O ATOM 527 OXT GLY A 33 -8.395 -2.187 -9.775 1.00 0.00 O ATOM 0 H GLY A 33 -8.058 -0.755 -6.705 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -10.087 -2.558 -7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.285 -1.330 -8.408 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 GAL A 101 12.802 2.070 0.268 1.00 0.00 C HETATM 533 C2 GAL A 101 12.560 3.557 -0.073 1.00 0.00 C HETATM 534 C3 GAL A 101 11.535 3.646 -1.217 1.00 0.00 C HETATM 535 C4 GAL A 101 12.002 2.841 -2.445 1.00 0.00 C HETATM 536 C5 GAL A 101 12.324 1.383 -2.054 1.00 0.00 C HETATM 537 C6 GAL A 101 12.854 0.508 -3.203 1.00 0.00 C HETATM 538 O2 GAL A 101 12.047 4.261 1.092 1.00 0.00 O HETATM 539 O3 GAL A 101 11.348 5.031 -1.609 1.00 0.00 O HETATM 540 O4 GAL A 101 13.184 3.481 -2.989 1.00 0.00 O HETATM 541 O5 GAL A 101 13.283 1.359 -0.919 1.00 0.00 O HETATM 542 O6 GAL A 101 14.150 0.979 -3.621 1.00 0.00 O HETATM 0 HO6 GAL A 101 14.482 0.417 -4.352 1.00 0.00 H new HETATM 0 HO4 GAL A 101 13.818 2.796 -3.289 1.00 0.00 H new HETATM 0 HO3 GAL A 101 12.036 5.283 -2.260 1.00 0.00 H new HETATM 0 HO2 GAL A 101 11.898 5.203 0.866 1.00 0.00 H new HETATM 0 H62 GAL A 101 12.922 -0.531 -2.879 1.00 0.00 H new HETATM 0 H61 GAL A 101 12.159 0.535 -4.043 1.00 0.00 H new HETATM 0 H5 GAL A 101 11.369 0.943 -1.765 1.00 0.00 H new HETATM 0 H4 GAL A 101 11.207 2.820 -3.190 1.00 0.00 H new HETATM 0 H3 GAL A 101 10.596 3.228 -0.855 1.00 0.00 H new HETATM 0 H2 GAL A 101 13.501 4.016 -0.376 1.00 0.00 H new