USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 249 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 ASN : amide:sc= -0.265 K(o=-0.52,f=0) USER MOD Set 1.2: A 26 HIS : no HD1:sc= -0.259 K(o=-0.52,f=0) USER MOD Single : A 1 ASP N :NH3+ 165:sc= 0.555 (180deg=0.416) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= -0.0125 (180deg=-0.112) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 13 ASN : amide:sc= -0.21 K(o=-0.21,f=-4.2!) USER MOD Single : A 15 LYS NZ :NH3+ 170:sc= -0.0121 (180deg=-0.131) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= -0.0217 (180deg=-0.247) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0775 USER MOD Single : A 27 ASN : amide:sc= -1.32 K(o=-1.3,f=-2.2!) USER MOD Single : A 30 LYS NZ :NH3+ -115:sc= 0.0321 (180deg=-0.202) USER MOD Single : A 32 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.042 -3.244 -0.876 1.00 0.00 N ATOM 2 CA ASP A 1 -10.057 -4.097 -1.542 1.00 0.00 C ATOM 3 C ASP A 1 -8.680 -3.605 -1.254 1.00 0.00 C ATOM 4 O ASP A 1 -8.475 -2.404 -1.062 1.00 0.00 O ATOM 5 CB ASP A 1 -10.295 -4.129 -3.049 1.00 0.00 C ATOM 6 CG ASP A 1 -11.559 -4.848 -3.407 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.579 -4.672 -2.703 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.552 -5.656 -4.363 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.985 -3.426 -1.275 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.050 -3.453 0.143 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.792 -2.245 -1.022 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.165 -5.111 -1.157 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.339 -3.109 -3.430 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.451 -4.616 -3.538 1.00 0.00 H new ATOM 15 N CYS A 2 -7.735 -4.497 -1.222 1.00 0.00 N ATOM 16 CA CYS A 2 -6.390 -4.125 -0.944 1.00 0.00 C ATOM 17 C CYS A 2 -5.681 -3.742 -2.217 1.00 0.00 C ATOM 18 O CYS A 2 -6.001 -4.248 -3.303 1.00 0.00 O ATOM 19 CB CYS A 2 -5.640 -5.233 -0.196 1.00 0.00 C ATOM 20 SG CYS A 2 -5.579 -6.852 -1.039 1.00 0.00 S ATOM 0 H CYS A 2 -7.878 -5.493 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.407 -3.256 -0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.618 -4.898 -0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.107 -5.369 0.779 1.00 0.00 H new ATOM 25 N LEU A 3 -4.772 -2.827 -2.096 1.00 0.00 N ATOM 26 CA LEU A 3 -4.000 -2.361 -3.197 1.00 0.00 C ATOM 27 C LEU A 3 -2.984 -3.423 -3.536 1.00 0.00 C ATOM 28 O LEU A 3 -2.329 -3.982 -2.638 1.00 0.00 O ATOM 29 CB LEU A 3 -3.323 -1.049 -2.837 1.00 0.00 C ATOM 30 CG LEU A 3 -4.252 0.056 -2.333 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.451 1.265 -1.907 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.257 0.447 -3.398 1.00 0.00 C ATOM 0 H LEU A 3 -4.543 -2.376 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.635 -2.176 -4.063 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.573 -1.246 -2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.793 -0.681 -3.715 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.797 -0.329 -1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.127 2.042 -1.551 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.767 0.984 -1.106 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.881 1.641 -2.756 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.906 1.234 -3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.730 0.809 -4.281 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.859 -0.421 -3.666 1.00 0.00 H new ATOM 44 N LYS A 4 -2.860 -3.697 -4.798 1.00 0.00 N ATOM 45 CA LYS A 4 -2.027 -4.786 -5.276 1.00 0.00 C ATOM 46 C LYS A 4 -0.596 -4.321 -5.530 1.00 0.00 C ATOM 47 O LYS A 4 -0.252 -3.153 -5.279 1.00 0.00 O ATOM 48 CB LYS A 4 -2.631 -5.398 -6.541 1.00 0.00 C ATOM 49 CG LYS A 4 -4.033 -5.955 -6.357 1.00 0.00 C ATOM 50 CD LYS A 4 -4.569 -6.543 -7.652 1.00 0.00 C ATOM 51 CE LYS A 4 -5.988 -7.052 -7.481 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.525 -7.646 -8.721 1.00 0.00 N ATOM 0 H LYS A 4 -3.331 -3.176 -5.538 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.991 -5.551 -4.500 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.654 -4.639 -7.323 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.978 -6.197 -6.892 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.023 -6.723 -5.583 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.698 -5.164 -6.012 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.544 -5.786 -8.435 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.924 -7.359 -7.977 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.011 -7.796 -6.685 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.631 -6.230 -7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.496 -7.979 -8.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.529 -6.930 -9.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.929 -8.448 -9.008 1.00 0.00 H new ATOM 66 N PHE A 5 0.232 -5.229 -6.020 1.00 0.00 N ATOM 67 CA PHE A 5 1.639 -4.958 -6.244 1.00 0.00 C ATOM 68 C PHE A 5 1.821 -3.883 -7.300 1.00 0.00 C ATOM 69 O PHE A 5 1.429 -4.052 -8.454 1.00 0.00 O ATOM 70 CB PHE A 5 2.383 -6.246 -6.645 1.00 0.00 C ATOM 71 CG PHE A 5 3.876 -6.085 -6.796 1.00 0.00 C ATOM 72 CD1 PHE A 5 4.694 -6.094 -5.685 1.00 0.00 C ATOM 73 CD2 PHE A 5 4.456 -5.934 -8.048 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.059 -5.956 -5.807 1.00 0.00 C ATOM 75 CE2 PHE A 5 5.825 -5.794 -8.177 1.00 0.00 C ATOM 76 CZ PHE A 5 6.627 -5.805 -7.052 1.00 0.00 C ATOM 0 H PHE A 5 -0.054 -6.175 -6.273 1.00 0.00 H new ATOM 0 HA PHE A 5 2.067 -4.592 -5.311 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.187 -7.012 -5.895 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.972 -6.609 -7.587 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.257 -6.211 -4.704 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.832 -5.926 -8.929 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.684 -5.966 -4.926 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.267 -5.676 -9.155 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.697 -5.695 -7.149 1.00 0.00 H new ATOM 86 N GLY A 6 2.385 -2.780 -6.891 1.00 0.00 N ATOM 87 CA GLY A 6 2.640 -1.712 -7.802 1.00 0.00 C ATOM 88 C GLY A 6 1.509 -0.718 -7.859 1.00 0.00 C ATOM 89 O GLY A 6 1.437 0.092 -8.788 1.00 0.00 O ATOM 0 H GLY A 6 2.675 -2.602 -5.929 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.556 -1.199 -7.508 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.810 -2.121 -8.798 1.00 0.00 H new ATOM 93 N TRP A 7 0.606 -0.783 -6.906 1.00 0.00 N ATOM 94 CA TRP A 7 -0.469 0.186 -6.850 1.00 0.00 C ATOM 95 C TRP A 7 -0.041 1.400 -6.062 1.00 0.00 C ATOM 96 O TRP A 7 0.688 1.287 -5.070 1.00 0.00 O ATOM 97 CB TRP A 7 -1.765 -0.414 -6.282 1.00 0.00 C ATOM 98 CG TRP A 7 -2.488 -1.347 -7.228 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.937 -2.150 -8.182 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.905 -1.583 -7.285 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.918 -2.849 -8.832 1.00 0.00 N ATOM 102 CE2 TRP A 7 -4.131 -2.525 -8.300 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.998 -1.086 -6.581 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -5.404 -2.981 -8.625 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.262 -1.539 -6.902 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.455 -2.479 -7.915 1.00 0.00 C ATOM 0 H TRP A 7 0.592 -1.486 -6.167 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.688 0.492 -7.873 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.529 -0.956 -5.366 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.438 0.399 -6.008 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.881 -2.224 -8.394 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.766 -3.509 -9.595 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.859 -0.357 -5.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.555 -3.706 -9.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.116 -1.160 -6.360 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.456 -2.816 -8.141 1.00 0.00 H new ATOM 117 N LYS A 8 -0.457 2.544 -6.531 1.00 0.00 N ATOM 118 CA LYS A 8 -0.138 3.809 -5.919 1.00 0.00 C ATOM 119 C LYS A 8 -0.965 3.985 -4.662 1.00 0.00 C ATOM 120 O LYS A 8 -2.190 3.803 -4.678 1.00 0.00 O ATOM 121 CB LYS A 8 -0.412 4.941 -6.910 1.00 0.00 C ATOM 122 CG LYS A 8 0.369 4.816 -8.215 1.00 0.00 C ATOM 123 CD LYS A 8 1.868 4.992 -8.016 1.00 0.00 C ATOM 124 CE LYS A 8 2.636 4.759 -9.319 1.00 0.00 C ATOM 125 NZ LYS A 8 2.216 5.677 -10.408 1.00 0.00 N ATOM 0 H LYS A 8 -1.038 2.627 -7.365 1.00 0.00 H new ATOM 0 HA LYS A 8 0.918 3.833 -5.648 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.478 4.964 -7.136 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.165 5.892 -6.439 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.177 3.839 -8.658 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.009 5.563 -8.923 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.072 5.997 -7.647 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.220 4.295 -7.255 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.703 4.886 -9.134 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.489 3.728 -9.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.857 5.568 -11.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.245 5.447 -10.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.252 6.659 -10.067 1.00 0.00 H new ATOM 139 N CYS A 9 -0.307 4.312 -3.601 1.00 0.00 N ATOM 140 CA CYS A 9 -0.928 4.448 -2.312 1.00 0.00 C ATOM 141 C CYS A 9 -0.524 5.761 -1.664 1.00 0.00 C ATOM 142 O CYS A 9 0.293 6.518 -2.214 1.00 0.00 O ATOM 143 CB CYS A 9 -0.490 3.280 -1.454 1.00 0.00 C ATOM 144 SG CYS A 9 1.302 3.028 -1.514 1.00 0.00 S ATOM 0 H CYS A 9 0.696 4.497 -3.598 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.013 4.450 -2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.797 3.453 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.995 2.374 -1.790 1.00 0.00 H new ATOM 149 N ASN A 10 -1.084 6.040 -0.510 1.00 0.00 N ATOM 150 CA ASN A 10 -0.790 7.261 0.204 1.00 0.00 C ATOM 151 C ASN A 10 -0.194 6.916 1.557 1.00 0.00 C ATOM 152 O ASN A 10 -0.593 5.922 2.172 1.00 0.00 O ATOM 153 CB ASN A 10 -2.059 8.103 0.379 1.00 0.00 C ATOM 154 CG ASN A 10 -2.678 8.536 -0.942 1.00 0.00 C ATOM 155 OD1 ASN A 10 -1.985 8.749 -1.946 1.00 0.00 O ATOM 156 ND2 ASN A 10 -3.965 8.661 -0.959 1.00 0.00 N ATOM 0 H ASN A 10 -1.754 5.430 -0.041 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.073 7.848 -0.370 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.792 7.530 0.946 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.821 8.988 0.969 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.439 8.943 -1.817 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.506 8.478 -0.114 1.00 0.00 H new ATOM 163 N PRO A 11 0.748 7.737 2.063 1.00 0.00 N ATOM 164 CA PRO A 11 1.463 7.463 3.331 1.00 0.00 C ATOM 165 C PRO A 11 0.557 7.551 4.563 1.00 0.00 C ATOM 166 O PRO A 11 0.909 7.092 5.647 1.00 0.00 O ATOM 167 CB PRO A 11 2.538 8.557 3.379 1.00 0.00 C ATOM 168 CG PRO A 11 1.993 9.662 2.543 1.00 0.00 C ATOM 169 CD PRO A 11 1.211 9.002 1.443 1.00 0.00 C ATOM 0 HA PRO A 11 1.860 6.448 3.353 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.721 8.888 4.401 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.488 8.195 2.986 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.356 10.320 3.134 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.796 10.276 2.136 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.374 9.620 1.118 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.830 8.816 0.565 1.00 0.00 H new ATOM 177 N ARG A 12 -0.613 8.127 4.379 1.00 0.00 N ATOM 178 CA ARG A 12 -1.568 8.297 5.460 1.00 0.00 C ATOM 179 C ARG A 12 -2.387 7.049 5.685 1.00 0.00 C ATOM 180 O ARG A 12 -2.840 6.782 6.795 1.00 0.00 O ATOM 181 CB ARG A 12 -2.509 9.451 5.157 1.00 0.00 C ATOM 182 CG ARG A 12 -1.850 10.817 5.125 1.00 0.00 C ATOM 183 CD ARG A 12 -1.245 11.198 6.470 1.00 0.00 C ATOM 184 NE ARG A 12 -2.251 11.297 7.533 1.00 0.00 N ATOM 185 CZ ARG A 12 -2.431 12.367 8.321 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.700 13.476 8.150 1.00 0.00 N ATOM 187 NH2 ARG A 12 -3.346 12.326 9.282 1.00 0.00 N ATOM 0 H ARG A 12 -0.930 8.490 3.480 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.995 8.506 6.363 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.985 9.270 4.193 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.301 9.462 5.906 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.070 10.824 4.363 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.586 11.567 4.835 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.497 10.457 6.751 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.728 12.153 6.374 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.859 10.492 7.684 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.996 13.514 7.413 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.847 14.283 8.757 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.906 11.485 9.417 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.489 13.136 9.885 1.00 0.00 H new ATOM 201 N ASN A 13 -2.575 6.295 4.644 1.00 0.00 N ATOM 202 CA ASN A 13 -3.438 5.138 4.708 1.00 0.00 C ATOM 203 C ASN A 13 -2.940 4.043 3.796 1.00 0.00 C ATOM 204 O ASN A 13 -2.998 4.161 2.572 1.00 0.00 O ATOM 205 CB ASN A 13 -4.858 5.560 4.328 1.00 0.00 C ATOM 206 CG ASN A 13 -5.866 4.430 4.266 1.00 0.00 C ATOM 207 OD1 ASN A 13 -5.763 3.421 4.972 1.00 0.00 O ATOM 208 ND2 ASN A 13 -6.861 4.603 3.437 1.00 0.00 N ATOM 0 H ASN A 13 -2.144 6.455 3.734 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.437 4.740 5.723 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.207 6.299 5.049 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.827 6.053 3.356 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.587 3.891 3.356 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.912 5.450 2.871 1.00 0.00 H new ATOM 215 N ASP A 14 -2.426 3.007 4.388 1.00 0.00 N ATOM 216 CA ASP A 14 -1.951 1.856 3.657 1.00 0.00 C ATOM 217 C ASP A 14 -3.085 0.887 3.514 1.00 0.00 C ATOM 218 O ASP A 14 -3.728 0.519 4.509 1.00 0.00 O ATOM 219 CB ASP A 14 -0.812 1.161 4.408 1.00 0.00 C ATOM 220 CG ASP A 14 -0.196 -0.016 3.649 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.875 -1.060 3.448 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.991 0.058 3.301 1.00 0.00 O ATOM 0 H ASP A 14 -2.321 2.930 5.400 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.582 2.183 2.685 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.032 1.892 4.621 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.187 0.805 5.368 1.00 0.00 H new ATOM 227 N LYS A 15 -3.352 0.497 2.319 1.00 0.00 N ATOM 228 CA LYS A 15 -4.355 -0.488 2.054 1.00 0.00 C ATOM 229 C LYS A 15 -3.800 -1.558 1.174 1.00 0.00 C ATOM 230 O LYS A 15 -4.536 -2.225 0.487 1.00 0.00 O ATOM 231 CB LYS A 15 -5.610 0.130 1.423 1.00 0.00 C ATOM 232 CG LYS A 15 -6.481 0.885 2.406 1.00 0.00 C ATOM 233 CD LYS A 15 -6.953 -0.040 3.519 1.00 0.00 C ATOM 234 CE LYS A 15 -7.814 0.682 4.520 1.00 0.00 C ATOM 235 NZ LYS A 15 -9.072 1.191 3.928 1.00 0.00 N ATOM 0 H LYS A 15 -2.881 0.851 1.487 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.653 -0.925 3.007 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.308 0.808 0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.201 -0.662 0.962 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.922 1.719 2.831 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.341 1.309 1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.514 -0.869 3.089 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.089 -0.469 4.026 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.051 0.008 5.343 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.252 1.515 4.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.701 1.527 4.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.858 1.977 3.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.542 0.427 3.402 1.00 0.00 H new ATOM 249 N CYS A 16 -2.507 -1.763 1.234 1.00 0.00 N ATOM 250 CA CYS A 16 -1.882 -2.760 0.397 1.00 0.00 C ATOM 251 C CYS A 16 -2.184 -4.143 0.979 1.00 0.00 C ATOM 252 O CYS A 16 -2.450 -4.266 2.184 1.00 0.00 O ATOM 253 CB CYS A 16 -0.378 -2.521 0.313 1.00 0.00 C ATOM 254 SG CYS A 16 0.090 -0.797 -0.102 1.00 0.00 S ATOM 0 H CYS A 16 -1.870 -1.257 1.849 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.280 -2.697 -0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.074 -2.788 1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.043 -3.190 -0.437 1.00 0.00 H new ATOM 259 N CYS A 17 -2.190 -5.150 0.138 1.00 0.00 N ATOM 260 CA CYS A 17 -2.521 -6.527 0.535 1.00 0.00 C ATOM 261 C CYS A 17 -1.551 -7.098 1.593 1.00 0.00 C ATOM 262 O CYS A 17 -0.493 -6.529 1.849 1.00 0.00 O ATOM 263 CB CYS A 17 -2.571 -7.418 -0.707 1.00 0.00 C ATOM 264 SG CYS A 17 -3.772 -6.863 -1.978 1.00 0.00 S ATOM 0 H CYS A 17 -1.966 -5.052 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.502 -6.508 1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.577 -7.457 -1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.824 -8.434 -0.403 1.00 0.00 H new ATOM 269 N SER A 18 -1.939 -8.198 2.217 1.00 0.00 N ATOM 270 CA SER A 18 -1.148 -8.847 3.250 1.00 0.00 C ATOM 271 C SER A 18 0.210 -9.293 2.703 1.00 0.00 C ATOM 272 O SER A 18 0.282 -10.120 1.787 1.00 0.00 O ATOM 273 CB SER A 18 -1.927 -10.041 3.786 1.00 0.00 C ATOM 274 OG SER A 18 -3.205 -9.620 4.238 1.00 0.00 O ATOM 0 H SER A 18 -2.821 -8.670 2.019 1.00 0.00 H new ATOM 0 HA SER A 18 -0.959 -8.139 4.056 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.037 -10.794 3.006 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.378 -10.507 4.604 1.00 0.00 H new ATOM 0 HG SER A 18 -3.702 -10.392 4.580 1.00 0.00 H new ATOM 280 N GLY A 19 1.267 -8.712 3.234 1.00 0.00 N ATOM 281 CA GLY A 19 2.602 -9.039 2.777 1.00 0.00 C ATOM 282 C GLY A 19 3.087 -8.034 1.773 1.00 0.00 C ATOM 283 O GLY A 19 4.130 -8.207 1.127 1.00 0.00 O ATOM 0 H GLY A 19 1.228 -8.015 3.978 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.284 -9.068 3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.605 -10.034 2.332 1.00 0.00 H new ATOM 287 N LEU A 20 2.323 -7.000 1.620 1.00 0.00 N ATOM 288 CA LEU A 20 2.610 -5.935 0.734 1.00 0.00 C ATOM 289 C LEU A 20 2.486 -4.650 1.552 1.00 0.00 C ATOM 290 O LEU A 20 1.644 -4.580 2.458 1.00 0.00 O ATOM 291 CB LEU A 20 1.551 -5.966 -0.358 1.00 0.00 C ATOM 292 CG LEU A 20 1.880 -5.299 -1.655 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.962 -6.075 -2.344 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.662 -5.250 -2.523 1.00 0.00 C ATOM 0 H LEU A 20 1.450 -6.877 2.132 1.00 0.00 H new ATOM 0 HA LEU A 20 3.601 -6.003 0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.313 -7.009 -0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.646 -5.505 0.038 1.00 0.00 H new ATOM 0 HG LEU A 20 2.221 -4.281 -1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.208 -5.595 -3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.849 -6.104 -1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.617 -7.092 -2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.907 -4.763 -3.467 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.313 -6.264 -2.718 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.123 -4.687 -2.017 1.00 0.00 H new ATOM 306 N LYS A 21 3.299 -3.669 1.283 1.00 0.00 N ATOM 307 CA LYS A 21 3.252 -2.435 2.039 1.00 0.00 C ATOM 308 C LYS A 21 3.580 -1.254 1.157 1.00 0.00 C ATOM 309 O LYS A 21 4.386 -1.358 0.215 1.00 0.00 O ATOM 310 CB LYS A 21 4.207 -2.493 3.243 1.00 0.00 C ATOM 311 CG LYS A 21 4.147 -1.284 4.170 1.00 0.00 C ATOM 312 CD LYS A 21 5.114 -1.417 5.333 1.00 0.00 C ATOM 313 CE LYS A 21 5.036 -0.217 6.269 1.00 0.00 C ATOM 314 NZ LYS A 21 3.689 -0.045 6.850 1.00 0.00 N ATOM 0 H LYS A 21 4.005 -3.692 0.547 1.00 0.00 H new ATOM 0 HA LYS A 21 2.237 -2.309 2.416 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.983 -3.388 3.823 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.227 -2.599 2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.379 -0.381 3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.133 -1.169 4.552 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.892 -2.328 5.889 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.130 -1.516 4.952 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.763 -0.338 7.072 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.312 0.685 5.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.737 0.621 7.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.043 0.328 6.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.337 -0.963 7.187 1.00 0.00 H new ATOM 328 N CYS A 22 2.940 -0.169 1.445 1.00 0.00 N ATOM 329 CA CYS A 22 3.135 1.074 0.768 1.00 0.00 C ATOM 330 C CYS A 22 4.484 1.632 1.173 1.00 0.00 C ATOM 331 O CYS A 22 4.824 1.642 2.366 1.00 0.00 O ATOM 332 CB CYS A 22 2.023 2.040 1.184 1.00 0.00 C ATOM 333 SG CYS A 22 1.980 3.614 0.286 1.00 0.00 S ATOM 0 H CYS A 22 2.240 -0.120 2.186 1.00 0.00 H new ATOM 0 HA CYS A 22 3.106 0.936 -0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.063 1.540 1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.129 2.252 2.248 1.00 0.00 H new ATOM 338 N GLY A 23 5.272 2.024 0.203 1.00 0.00 N ATOM 339 CA GLY A 23 6.560 2.606 0.480 1.00 0.00 C ATOM 340 C GLY A 23 6.446 3.962 1.153 1.00 0.00 C ATOM 341 O GLY A 23 5.377 4.601 1.122 1.00 0.00 O ATOM 0 H GLY A 23 5.043 1.950 -0.788 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.131 1.932 1.119 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.117 2.710 -0.451 1.00 0.00 H new ATOM 345 N SER A 24 7.519 4.400 1.742 1.00 0.00 N ATOM 346 CA SER A 24 7.557 5.638 2.457 1.00 0.00 C ATOM 347 C SER A 24 7.841 6.814 1.518 1.00 0.00 C ATOM 348 O SER A 24 7.033 7.748 1.414 1.00 0.00 O ATOM 349 CB SER A 24 8.604 5.514 3.541 1.00 0.00 C ATOM 350 OG SER A 24 9.774 4.909 3.006 1.00 0.00 O ATOM 0 H SER A 24 8.407 3.897 1.738 1.00 0.00 H new ATOM 0 HA SER A 24 6.586 5.843 2.909 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.843 6.498 3.944 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.218 4.916 4.367 1.00 0.00 H new ATOM 0 HG SER A 24 10.452 4.831 3.709 1.00 0.00 H new ATOM 356 N ASN A 25 8.970 6.774 0.828 1.00 0.00 N ATOM 357 CA ASN A 25 9.311 7.847 -0.098 1.00 0.00 C ATOM 358 C ASN A 25 8.722 7.548 -1.467 1.00 0.00 C ATOM 359 O ASN A 25 8.356 8.453 -2.210 1.00 0.00 O ATOM 360 CB ASN A 25 10.837 8.125 -0.169 1.00 0.00 C ATOM 361 CG ASN A 25 11.663 7.046 -0.854 1.00 0.00 C ATOM 362 OD1 ASN A 25 12.110 6.091 -0.223 1.00 0.00 O ATOM 363 ND2 ASN A 25 11.904 7.214 -2.130 1.00 0.00 N ATOM 0 H ASN A 25 9.658 6.023 0.888 1.00 0.00 H new ATOM 0 HA ASN A 25 8.869 8.768 0.282 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.994 9.068 -0.694 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.213 8.258 0.845 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.480 6.539 -2.633 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.516 8.019 -2.621 1.00 0.00 H new ATOM 370 N HIS A 26 8.611 6.280 -1.782 1.00 0.00 N ATOM 371 CA HIS A 26 7.943 5.839 -2.984 1.00 0.00 C ATOM 372 C HIS A 26 6.620 5.278 -2.586 1.00 0.00 C ATOM 373 O HIS A 26 6.545 4.158 -2.093 1.00 0.00 O ATOM 374 CB HIS A 26 8.719 4.759 -3.732 1.00 0.00 C ATOM 375 CG HIS A 26 9.993 5.191 -4.351 1.00 0.00 C ATOM 376 ND1 HIS A 26 10.072 6.077 -5.393 1.00 0.00 N ATOM 377 CD2 HIS A 26 11.255 4.819 -4.078 1.00 0.00 C ATOM 378 CE1 HIS A 26 11.348 6.217 -5.722 1.00 0.00 C ATOM 379 NE2 HIS A 26 12.119 5.469 -4.951 1.00 0.00 N ATOM 0 H HIS A 26 8.983 5.522 -1.210 1.00 0.00 H new ATOM 0 HA HIS A 26 7.851 6.695 -3.653 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.932 3.945 -3.039 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.077 4.352 -4.513 1.00 0.00 H new ATOM 0 HD2 HIS A 26 11.550 4.126 -3.304 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.710 6.856 -6.514 1.00 0.00 H new ATOM 0 HE2 HIS A 26 13.135 5.386 -4.989 1.00 0.00 H new ATOM 387 N ASN A 27 5.583 6.037 -2.754 1.00 0.00 N ATOM 388 CA ASN A 27 4.285 5.606 -2.300 1.00 0.00 C ATOM 389 C ASN A 27 3.618 4.652 -3.263 1.00 0.00 C ATOM 390 O ASN A 27 2.756 5.037 -4.073 1.00 0.00 O ATOM 391 CB ASN A 27 3.362 6.772 -1.967 1.00 0.00 C ATOM 392 CG ASN A 27 3.836 7.651 -0.821 1.00 0.00 C ATOM 393 OD1 ASN A 27 3.561 8.847 -0.809 1.00 0.00 O ATOM 394 ND2 ASN A 27 4.501 7.087 0.156 1.00 0.00 N ATOM 0 H ASN A 27 5.602 6.955 -3.199 1.00 0.00 H new ATOM 0 HA ASN A 27 4.470 5.060 -1.375 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.245 7.391 -2.857 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.376 6.378 -1.721 1.00 0.00 H new ATOM 0 HD21 ASN A 27 4.805 7.644 0.954 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.715 6.090 0.119 1.00 0.00 H new ATOM 401 N TRP A 28 4.067 3.440 -3.226 1.00 0.00 N ATOM 402 CA TRP A 28 3.487 2.362 -3.962 1.00 0.00 C ATOM 403 C TRP A 28 3.577 1.089 -3.165 1.00 0.00 C ATOM 404 O TRP A 28 4.475 0.929 -2.325 1.00 0.00 O ATOM 405 CB TRP A 28 4.070 2.198 -5.383 1.00 0.00 C ATOM 406 CG TRP A 28 5.576 2.204 -5.489 1.00 0.00 C ATOM 407 CD1 TRP A 28 6.479 1.739 -4.579 1.00 0.00 C ATOM 408 CD2 TRP A 28 6.346 2.677 -6.598 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.749 1.899 -5.046 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.699 2.475 -6.280 1.00 0.00 C ATOM 411 CE3 TRP A 28 6.022 3.257 -7.825 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.725 2.824 -7.138 1.00 0.00 C ATOM 413 CZ3 TRP A 28 7.046 3.608 -8.680 1.00 0.00 C ATOM 414 CH2 TRP A 28 8.385 3.389 -8.332 1.00 0.00 C ATOM 0 H TRP A 28 4.873 3.163 -2.665 1.00 0.00 H new ATOM 0 HA TRP A 28 2.437 2.608 -4.118 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.701 1.261 -5.799 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.679 3.000 -6.009 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.224 1.305 -3.623 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.600 1.631 -4.552 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.991 3.427 -8.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.758 2.655 -6.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.812 4.059 -9.633 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.164 3.673 -9.023 1.00 0.00 H new ATOM 425 N CYS A 29 2.649 0.231 -3.393 1.00 0.00 N ATOM 426 CA CYS A 29 2.580 -1.037 -2.709 1.00 0.00 C ATOM 427 C CYS A 29 3.614 -2.012 -3.251 1.00 0.00 C ATOM 428 O CYS A 29 3.489 -2.505 -4.383 1.00 0.00 O ATOM 429 CB CYS A 29 1.186 -1.625 -2.854 1.00 0.00 C ATOM 430 SG CYS A 29 -0.148 -0.624 -2.115 1.00 0.00 S ATOM 0 H CYS A 29 1.899 0.380 -4.068 1.00 0.00 H new ATOM 0 HA CYS A 29 2.796 -0.868 -1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.973 -1.762 -3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.175 -2.614 -2.396 1.00 0.00 H new ATOM 435 N LYS A 30 4.636 -2.267 -2.469 1.00 0.00 N ATOM 436 CA LYS A 30 5.675 -3.217 -2.824 1.00 0.00 C ATOM 437 C LYS A 30 5.766 -4.280 -1.743 1.00 0.00 C ATOM 438 O LYS A 30 5.033 -4.205 -0.758 1.00 0.00 O ATOM 439 CB LYS A 30 7.030 -2.532 -3.047 1.00 0.00 C ATOM 440 CG LYS A 30 7.079 -1.559 -4.222 1.00 0.00 C ATOM 441 CD LYS A 30 6.653 -2.224 -5.528 1.00 0.00 C ATOM 442 CE LYS A 30 6.847 -1.306 -6.726 1.00 0.00 C ATOM 443 NZ LYS A 30 8.269 -1.002 -6.967 1.00 0.00 N ATOM 0 H LYS A 30 4.775 -1.821 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 30 5.409 -3.685 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.301 -1.994 -2.139 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.787 -3.301 -3.200 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.427 -0.709 -4.018 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.091 -1.167 -4.327 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.229 -3.137 -5.674 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.605 -2.516 -5.461 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.421 -1.774 -7.614 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.301 -0.377 -6.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.438 0.013 -6.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.858 -1.553 -6.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.516 -1.251 -7.946 1.00 0.00 H new ATOM 457 N LEU A 31 6.636 -5.259 -1.919 1.00 0.00 N ATOM 458 CA LEU A 31 6.729 -6.397 -0.997 1.00 0.00 C ATOM 459 C LEU A 31 7.098 -5.979 0.414 1.00 0.00 C ATOM 460 O LEU A 31 7.922 -5.089 0.619 1.00 0.00 O ATOM 461 CB LEU A 31 7.739 -7.426 -1.496 1.00 0.00 C ATOM 462 CG LEU A 31 7.447 -8.075 -2.842 1.00 0.00 C ATOM 463 CD1 LEU A 31 8.537 -9.058 -3.190 1.00 0.00 C ATOM 464 CD2 LEU A 31 6.101 -8.770 -2.828 1.00 0.00 C ATOM 0 H LEU A 31 7.296 -5.296 -2.696 1.00 0.00 H new ATOM 0 HA LEU A 31 5.734 -6.842 -0.967 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.715 -6.944 -1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.818 -8.215 -0.748 1.00 0.00 H new ATOM 0 HG LEU A 31 7.417 -7.292 -3.600 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.319 -9.517 -4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.493 -8.537 -3.244 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.588 -9.831 -2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.916 -9.225 -3.801 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.099 -9.543 -2.059 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.318 -8.043 -2.614 1.00 0.00 H new ATOM 476 N HIS A 32 6.484 -6.610 1.366 1.00 0.00 N ATOM 477 CA HIS A 32 6.760 -6.363 2.749 1.00 0.00 C ATOM 478 C HIS A 32 7.265 -7.644 3.381 1.00 0.00 C ATOM 479 O HIS A 32 6.524 -8.633 3.475 1.00 0.00 O ATOM 480 CB HIS A 32 5.497 -5.868 3.467 1.00 0.00 C ATOM 481 CG HIS A 32 5.685 -5.570 4.926 1.00 0.00 C ATOM 482 ND1 HIS A 32 5.020 -6.222 5.936 1.00 0.00 N ATOM 483 CD2 HIS A 32 6.469 -4.653 5.531 1.00 0.00 C ATOM 484 CE1 HIS A 32 5.403 -5.701 7.094 1.00 0.00 C ATOM 485 NE2 HIS A 32 6.289 -4.740 6.908 1.00 0.00 N ATOM 0 H HIS A 32 5.769 -7.319 1.204 1.00 0.00 H new ATOM 0 HA HIS A 32 7.521 -5.588 2.839 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.141 -4.967 2.968 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.716 -6.621 3.361 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.130 -3.963 5.027 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.039 -6.020 8.059 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.747 -4.178 7.625 1.00 0.00 H new ATOM 493 N LEU A 33 8.511 -7.651 3.752 1.00 0.00 N ATOM 494 CA LEU A 33 9.107 -8.796 4.392 1.00 0.00 C ATOM 495 C LEU A 33 9.567 -8.382 5.773 1.00 0.00 C ATOM 496 O LEU A 33 10.752 -8.060 5.944 1.00 0.00 O ATOM 497 CB LEU A 33 10.306 -9.381 3.585 1.00 0.00 C ATOM 498 CG LEU A 33 10.038 -9.916 2.157 1.00 0.00 C ATOM 499 CD1 LEU A 33 9.838 -8.797 1.150 1.00 0.00 C ATOM 500 CD2 LEU A 33 11.155 -10.843 1.713 1.00 0.00 C ATOM 501 OXT LEU A 33 8.726 -8.296 6.687 1.00 0.00 O ATOM 0 H LEU A 33 9.147 -6.864 3.621 1.00 0.00 H new ATOM 0 HA LEU A 33 8.357 -9.585 4.448 1.00 0.00 H new ATOM 0 HB2 LEU A 33 11.068 -8.605 3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 33 10.735 -10.195 4.170 1.00 0.00 H new ATOM 0 HG LEU A 33 9.107 -10.481 2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 33 9.653 -9.223 0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 33 8.984 -8.188 1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 33 10.733 -8.175 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 33 10.947 -11.208 0.707 1.00 0.00 H new ATOM 0 HD22 LEU A 33 12.100 -10.300 1.714 1.00 0.00 H new ATOM 0 HD23 LEU A 33 11.221 -11.688 2.399 1.00 0.00 H new