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= 0.911 K(o=2.1,f=-9.7!) USER MOD Set 1.2: A 26 HIS : no HD1:sc= -0.0724 X(o=2.1,f=2.2) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -175:sc= 1.3 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -105:sc= 0.247 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= -0.0125 (180deg=-0.173) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.0275 (180deg=-0.255) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 13 ASN : amide:sc= -0.36 K(o=-0.36,f=-5.2!) USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= -0.0322 (180deg=-0.334) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0241 USER MOD Single : A 27 ASN : amide:sc= -4.12! C(o=-4.1!,f=-5.3!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.174 -3.934 -2.207 1.00 0.00 N ATOM 2 CA ASP A 1 -10.086 -4.905 -2.140 1.00 0.00 C ATOM 3 C ASP A 1 -8.826 -4.153 -1.800 1.00 0.00 C ATOM 4 O ASP A 1 -8.838 -2.926 -1.801 1.00 0.00 O ATOM 5 CB ASP A 1 -9.957 -5.650 -3.478 1.00 0.00 C ATOM 6 CG ASP A 1 -8.941 -6.768 -3.460 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.005 -7.629 -2.554 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.093 -6.830 -4.373 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.767 -4.018 -1.357 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.779 -2.973 -2.260 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.752 -4.118 -3.052 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.280 -5.657 -1.375 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.930 -6.060 -3.750 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.684 -4.936 -4.255 1.00 0.00 H new ATOM 15 N CYS A 2 -7.766 -4.845 -1.509 1.00 0.00 N ATOM 16 CA CYS A 2 -6.525 -4.216 -1.126 1.00 0.00 C ATOM 17 C CYS A 2 -5.778 -3.675 -2.338 1.00 0.00 C ATOM 18 O CYS A 2 -6.088 -4.025 -3.489 1.00 0.00 O ATOM 19 CB CYS A 2 -5.666 -5.216 -0.370 1.00 0.00 C ATOM 20 SG CYS A 2 -5.405 -6.793 -1.258 1.00 0.00 S ATOM 0 H CYS A 2 -7.731 -5.864 -1.529 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.750 -3.368 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.697 -4.763 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.133 -5.426 0.593 1.00 0.00 H new ATOM 25 N LEU A 3 -4.833 -2.807 -2.089 1.00 0.00 N ATOM 26 CA LEU A 3 -4.005 -2.273 -3.130 1.00 0.00 C ATOM 27 C LEU A 3 -2.969 -3.302 -3.452 1.00 0.00 C ATOM 28 O LEU A 3 -2.312 -3.835 -2.545 1.00 0.00 O ATOM 29 CB LEU A 3 -3.334 -0.981 -2.692 1.00 0.00 C ATOM 30 CG LEU A 3 -4.256 0.124 -2.222 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.448 1.324 -1.762 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.218 0.520 -3.324 1.00 0.00 C ATOM 0 H LEU A 3 -4.618 -2.452 -1.157 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.614 -2.042 -4.004 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.638 -1.213 -1.886 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.742 -0.602 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.838 -0.246 -1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.124 2.111 -1.427 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.797 1.030 -0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.843 1.694 -2.590 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.872 1.315 -2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.656 0.873 -4.188 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.819 -0.343 -3.610 1.00 0.00 H new ATOM 44 N LYS A 4 -2.812 -3.573 -4.707 1.00 0.00 N ATOM 45 CA LYS A 4 -1.945 -4.635 -5.151 1.00 0.00 C ATOM 46 C LYS A 4 -0.531 -4.139 -5.369 1.00 0.00 C ATOM 47 O LYS A 4 -0.227 -2.961 -5.149 1.00 0.00 O ATOM 48 CB LYS A 4 -2.487 -5.264 -6.426 1.00 0.00 C ATOM 49 CG LYS A 4 -3.882 -5.848 -6.280 1.00 0.00 C ATOM 50 CD LYS A 4 -4.375 -6.458 -7.583 1.00 0.00 C ATOM 51 CE LYS A 4 -3.530 -7.650 -8.018 1.00 0.00 C ATOM 52 NZ LYS A 4 -3.579 -8.761 -7.035 1.00 0.00 N ATOM 0 H LYS A 4 -3.278 -3.068 -5.461 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.917 -5.392 -4.367 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.500 -4.511 -7.214 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.806 -6.052 -6.749 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.878 -6.610 -5.500 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.572 -5.067 -5.960 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.412 -6.774 -7.465 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.360 -5.699 -8.366 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.881 -8.008 -8.986 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.496 -7.331 -8.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.149 -9.612 -7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.054 -8.491 -6.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.569 -8.960 -6.785 1.00 0.00 H new ATOM 66 N PHE A 5 0.326 -5.035 -5.795 1.00 0.00 N ATOM 67 CA PHE A 5 1.722 -4.740 -5.986 1.00 0.00 C ATOM 68 C PHE A 5 1.924 -3.740 -7.119 1.00 0.00 C ATOM 69 O PHE A 5 1.623 -4.024 -8.287 1.00 0.00 O ATOM 70 CB PHE A 5 2.504 -6.036 -6.222 1.00 0.00 C ATOM 71 CG PHE A 5 3.972 -5.840 -6.424 1.00 0.00 C ATOM 72 CD1 PHE A 5 4.740 -5.242 -5.448 1.00 0.00 C ATOM 73 CD2 PHE A 5 4.579 -6.244 -7.594 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.085 -5.053 -5.636 1.00 0.00 C ATOM 75 CE2 PHE A 5 5.924 -6.057 -7.787 1.00 0.00 C ATOM 76 CZ PHE A 5 6.676 -5.461 -6.806 1.00 0.00 C ATOM 0 H PHE A 5 0.070 -5.996 -6.020 1.00 0.00 H new ATOM 0 HA PHE A 5 2.109 -4.272 -5.081 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.352 -6.699 -5.370 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.093 -6.541 -7.096 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.278 -4.919 -4.527 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.989 -6.713 -8.367 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.678 -4.584 -4.865 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.389 -6.378 -8.707 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.735 -5.313 -6.955 1.00 0.00 H new ATOM 86 N GLY A 6 2.417 -2.578 -6.761 1.00 0.00 N ATOM 87 CA GLY A 6 2.637 -1.531 -7.717 1.00 0.00 C ATOM 88 C GLY A 6 1.531 -0.498 -7.699 1.00 0.00 C ATOM 89 O GLY A 6 1.533 0.444 -8.508 1.00 0.00 O ATOM 0 H GLY A 6 2.674 -2.337 -5.804 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.590 -1.044 -7.507 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.712 -1.963 -8.715 1.00 0.00 H new ATOM 93 N TRP A 7 0.580 -0.653 -6.796 1.00 0.00 N ATOM 94 CA TRP A 7 -0.521 0.296 -6.716 1.00 0.00 C ATOM 95 C TRP A 7 -0.146 1.446 -5.835 1.00 0.00 C ATOM 96 O TRP A 7 0.489 1.248 -4.799 1.00 0.00 O ATOM 97 CB TRP A 7 -1.806 -0.354 -6.216 1.00 0.00 C ATOM 98 CG TRP A 7 -2.457 -1.275 -7.203 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.845 -2.047 -8.145 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.854 -1.535 -7.321 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.776 -2.764 -8.838 1.00 0.00 N ATOM 102 CE2 TRP A 7 -4.019 -2.468 -8.355 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.985 -1.067 -6.652 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -5.264 -2.943 -8.734 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.220 -1.538 -7.030 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.349 -2.468 -8.062 1.00 0.00 C ATOM 0 H TRP A 7 0.544 -1.413 -6.117 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.713 0.659 -7.726 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.586 -0.912 -5.306 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.514 0.429 -5.946 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.780 -2.085 -8.317 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.576 -3.417 -9.596 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.892 -0.348 -5.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.370 -3.663 -9.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.104 -1.183 -6.520 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.333 -2.820 -8.334 1.00 0.00 H new ATOM 117 N LYS A 8 -0.531 2.634 -6.247 1.00 0.00 N ATOM 118 CA LYS A 8 -0.202 3.856 -5.536 1.00 0.00 C ATOM 119 C LYS A 8 -0.859 3.830 -4.166 1.00 0.00 C ATOM 120 O LYS A 8 -2.075 3.595 -4.051 1.00 0.00 O ATOM 121 CB LYS A 8 -0.716 5.052 -6.329 1.00 0.00 C ATOM 122 CG LYS A 8 -0.234 6.417 -5.857 1.00 0.00 C ATOM 123 CD LYS A 8 1.237 6.637 -6.173 1.00 0.00 C ATOM 124 CE LYS A 8 1.701 8.020 -5.741 1.00 0.00 C ATOM 125 NZ LYS A 8 0.950 9.113 -6.397 1.00 0.00 N ATOM 0 H LYS A 8 -1.085 2.783 -7.090 1.00 0.00 H new ATOM 0 HA LYS A 8 0.879 3.937 -5.418 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.424 4.925 -7.372 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.806 5.042 -6.300 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.829 7.197 -6.333 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.392 6.507 -4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.836 5.878 -5.669 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.402 6.515 -7.243 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.595 8.112 -4.660 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.762 8.129 -5.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.443 10.015 -6.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.885 8.926 -7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.007 9.167 -5.994 1.00 0.00 H new ATOM 139 N CYS A 9 -0.088 4.074 -3.155 1.00 0.00 N ATOM 140 CA CYS A 9 -0.597 4.031 -1.805 1.00 0.00 C ATOM 141 C CYS A 9 -0.936 5.446 -1.382 1.00 0.00 C ATOM 142 O CYS A 9 -0.664 6.405 -2.122 1.00 0.00 O ATOM 143 CB CYS A 9 0.458 3.469 -0.836 1.00 0.00 C ATOM 144 SG CYS A 9 1.742 4.686 -0.353 1.00 0.00 S ATOM 0 H CYS A 9 0.902 4.307 -3.230 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.475 3.386 -1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.043 3.108 0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.942 2.609 -1.299 1.00 0.00 H new ATOM 149 N ASN A 10 -1.529 5.591 -0.234 1.00 0.00 N ATOM 150 CA ASN A 10 -1.766 6.890 0.331 1.00 0.00 C ATOM 151 C ASN A 10 -0.914 6.963 1.566 1.00 0.00 C ATOM 152 O ASN A 10 -0.944 6.037 2.357 1.00 0.00 O ATOM 153 CB ASN A 10 -3.250 7.090 0.683 1.00 0.00 C ATOM 154 CG ASN A 10 -4.156 7.045 -0.527 1.00 0.00 C ATOM 155 OD1 ASN A 10 -3.760 7.410 -1.635 1.00 0.00 O ATOM 156 ND2 ASN A 10 -5.361 6.607 -0.339 1.00 0.00 N ATOM 0 H ASN A 10 -1.862 4.815 0.338 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.514 7.676 -0.381 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.557 6.318 1.389 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.372 8.049 1.186 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.013 6.557 -1.122 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.657 6.312 0.592 1.00 0.00 H new ATOM 163 N PRO A 11 -0.116 8.031 1.745 1.00 0.00 N ATOM 164 CA PRO A 11 0.826 8.151 2.876 1.00 0.00 C ATOM 165 C PRO A 11 0.177 7.881 4.241 1.00 0.00 C ATOM 166 O PRO A 11 0.766 7.222 5.102 1.00 0.00 O ATOM 167 CB PRO A 11 1.337 9.602 2.795 1.00 0.00 C ATOM 168 CG PRO A 11 0.477 10.281 1.774 1.00 0.00 C ATOM 169 CD PRO A 11 -0.048 9.209 0.865 1.00 0.00 C ATOM 0 HA PRO A 11 1.618 7.406 2.799 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.261 10.098 3.763 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.387 9.631 2.504 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.342 10.816 2.254 1.00 0.00 H new ATOM 0 HG3 PRO A 11 1.052 11.017 1.212 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.027 9.467 0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.614 9.040 0.016 1.00 0.00 H new ATOM 177 N ARG A 12 -1.042 8.353 4.413 1.00 0.00 N ATOM 178 CA ARG A 12 -1.769 8.195 5.664 1.00 0.00 C ATOM 179 C ARG A 12 -2.609 6.931 5.695 1.00 0.00 C ATOM 180 O ARG A 12 -2.937 6.426 6.763 1.00 0.00 O ATOM 181 CB ARG A 12 -2.663 9.397 5.894 1.00 0.00 C ATOM 182 CG ARG A 12 -1.909 10.703 6.110 1.00 0.00 C ATOM 183 CD ARG A 12 -1.119 10.684 7.403 1.00 0.00 C ATOM 184 NE ARG A 12 -0.215 11.830 7.515 1.00 0.00 N ATOM 185 CZ ARG A 12 0.172 12.398 8.662 1.00 0.00 C ATOM 186 NH1 ARG A 12 -0.424 12.079 9.809 1.00 0.00 N ATOM 187 NH2 ARG A 12 1.134 13.311 8.651 1.00 0.00 N ATOM 0 H ARG A 12 -1.559 8.857 3.692 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.026 8.115 6.457 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.327 9.511 5.037 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.293 9.206 6.763 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.233 10.876 5.273 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.615 11.533 6.127 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.808 10.683 8.248 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.542 9.761 7.461 1.00 0.00 H new ATOM 0 HE ARG A 12 0.149 12.227 6.649 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.182 11.397 9.817 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.123 12.517 10.679 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.575 13.577 7.770 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.433 13.747 9.523 1.00 0.00 H new ATOM 201 N ASN A 13 -2.952 6.437 4.546 1.00 0.00 N ATOM 202 CA ASN A 13 -3.818 5.263 4.448 1.00 0.00 C ATOM 203 C ASN A 13 -3.201 4.171 3.572 1.00 0.00 C ATOM 204 O ASN A 13 -3.305 4.203 2.332 1.00 0.00 O ATOM 205 CB ASN A 13 -5.220 5.654 3.932 1.00 0.00 C ATOM 206 CG ASN A 13 -6.189 4.473 3.833 1.00 0.00 C ATOM 207 OD1 ASN A 13 -6.094 3.503 4.578 1.00 0.00 O ATOM 208 ND2 ASN A 13 -7.138 4.563 2.940 1.00 0.00 N ATOM 0 H ASN A 13 -2.653 6.818 3.648 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.923 4.853 5.453 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.645 6.407 4.596 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.121 6.115 2.949 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.825 3.815 2.849 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.192 5.382 2.334 1.00 0.00 H new ATOM 215 N ASP A 14 -2.527 3.243 4.210 1.00 0.00 N ATOM 216 CA ASP A 14 -1.925 2.110 3.528 1.00 0.00 C ATOM 217 C ASP A 14 -2.945 1.003 3.455 1.00 0.00 C ATOM 218 O ASP A 14 -3.340 0.433 4.484 1.00 0.00 O ATOM 219 CB ASP A 14 -0.684 1.593 4.279 1.00 0.00 C ATOM 220 CG ASP A 14 0.063 0.473 3.541 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.528 -0.611 3.287 1.00 0.00 O ATOM 222 OD2 ASP A 14 1.262 0.666 3.214 1.00 0.00 O ATOM 0 H ASP A 14 -2.378 3.248 5.219 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.613 2.428 2.533 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.000 2.425 4.447 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.990 1.229 5.260 1.00 0.00 H new ATOM 227 N LYS A 15 -3.394 0.717 2.278 1.00 0.00 N ATOM 228 CA LYS A 15 -4.356 -0.335 2.064 1.00 0.00 C ATOM 229 C LYS A 15 -3.769 -1.437 1.237 1.00 0.00 C ATOM 230 O LYS A 15 -4.492 -2.150 0.542 1.00 0.00 O ATOM 231 CB LYS A 15 -5.608 0.205 1.386 1.00 0.00 C ATOM 232 CG LYS A 15 -6.525 0.955 2.311 1.00 0.00 C ATOM 233 CD LYS A 15 -6.950 0.066 3.471 1.00 0.00 C ATOM 234 CE LYS A 15 -7.997 0.722 4.310 1.00 0.00 C ATOM 235 NZ LYS A 15 -9.266 0.923 3.567 1.00 0.00 N ATOM 0 H LYS A 15 -3.108 1.203 1.428 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.629 -0.736 3.040 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.312 0.864 0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.156 -0.626 0.942 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.021 1.844 2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.404 1.296 1.764 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.331 -0.879 3.085 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.082 -0.168 4.088 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.188 0.112 5.193 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.627 1.685 4.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.040 1.089 4.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.173 1.745 2.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.475 0.076 3.001 1.00 0.00 H new ATOM 249 N CYS A 16 -2.479 -1.616 1.323 1.00 0.00 N ATOM 250 CA CYS A 16 -1.838 -2.631 0.529 1.00 0.00 C ATOM 251 C CYS A 16 -2.216 -4.027 1.059 1.00 0.00 C ATOM 252 O CYS A 16 -2.641 -4.175 2.221 1.00 0.00 O ATOM 253 CB CYS A 16 -0.330 -2.433 0.522 1.00 0.00 C ATOM 254 SG CYS A 16 0.207 -0.746 0.041 1.00 0.00 S ATOM 0 H CYS A 16 -1.856 -1.080 1.927 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.186 -2.549 -0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.059 -2.656 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.116 -3.153 -0.164 1.00 0.00 H new ATOM 259 N CYS A 17 -2.127 -5.015 0.206 1.00 0.00 N ATOM 260 CA CYS A 17 -2.479 -6.398 0.546 1.00 0.00 C ATOM 261 C CYS A 17 -1.568 -7.007 1.631 1.00 0.00 C ATOM 262 O CYS A 17 -0.622 -6.376 2.100 1.00 0.00 O ATOM 263 CB CYS A 17 -2.444 -7.251 -0.716 1.00 0.00 C ATOM 264 SG CYS A 17 -3.538 -6.646 -2.040 1.00 0.00 S ATOM 0 H CYS A 17 -1.807 -4.897 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.485 -6.384 0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.421 -7.288 -1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.727 -8.272 -0.461 1.00 0.00 H new ATOM 269 N SER A 18 -1.879 -8.215 2.038 1.00 0.00 N ATOM 270 CA SER A 18 -1.100 -8.929 3.016 1.00 0.00 C ATOM 271 C SER A 18 0.300 -9.238 2.464 1.00 0.00 C ATOM 272 O SER A 18 0.438 -9.766 1.353 1.00 0.00 O ATOM 273 CB SER A 18 -1.839 -10.203 3.365 1.00 0.00 C ATOM 274 OG SER A 18 -3.172 -9.894 3.749 1.00 0.00 O ATOM 0 H SER A 18 -2.688 -8.733 1.695 1.00 0.00 H new ATOM 0 HA SER A 18 -0.969 -8.322 3.912 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.844 -10.878 2.509 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.327 -10.721 4.176 1.00 0.00 H new ATOM 0 HG SER A 18 -3.648 -10.721 3.973 1.00 0.00 H new ATOM 280 N GLY A 19 1.321 -8.866 3.217 1.00 0.00 N ATOM 281 CA GLY A 19 2.688 -9.072 2.786 1.00 0.00 C ATOM 282 C GLY A 19 3.089 -8.030 1.773 1.00 0.00 C ATOM 283 O GLY A 19 4.045 -8.204 1.006 1.00 0.00 O ATOM 0 H GLY A 19 1.227 -8.420 4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.357 -9.027 3.646 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.792 -10.067 2.353 1.00 0.00 H new ATOM 287 N LEU A 20 2.350 -6.955 1.765 1.00 0.00 N ATOM 288 CA LEU A 20 2.546 -5.884 0.864 1.00 0.00 C ATOM 289 C LEU A 20 2.385 -4.594 1.655 1.00 0.00 C ATOM 290 O LEU A 20 1.469 -4.476 2.474 1.00 0.00 O ATOM 291 CB LEU A 20 1.461 -5.962 -0.192 1.00 0.00 C ATOM 292 CG LEU A 20 1.774 -5.341 -1.515 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.771 -6.206 -2.225 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.533 -5.202 -2.331 1.00 0.00 C ATOM 0 H LEU A 20 1.574 -6.808 2.411 1.00 0.00 H new ATOM 0 HA LEU A 20 3.528 -5.923 0.393 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.219 -7.012 -0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.564 -5.487 0.205 1.00 0.00 H new ATOM 0 HG LEU A 20 2.191 -4.345 -1.365 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.010 -5.766 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.679 -6.281 -1.626 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.350 -7.201 -2.372 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.778 -4.748 -3.291 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.094 -6.186 -2.496 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.181 -4.570 -1.803 1.00 0.00 H new ATOM 306 N LYS A 21 3.234 -3.655 1.440 1.00 0.00 N ATOM 307 CA LYS A 21 3.175 -2.407 2.184 1.00 0.00 C ATOM 308 C LYS A 21 3.718 -1.320 1.309 1.00 0.00 C ATOM 309 O LYS A 21 4.542 -1.598 0.433 1.00 0.00 O ATOM 310 CB LYS A 21 4.015 -2.517 3.473 1.00 0.00 C ATOM 311 CG LYS A 21 3.940 -1.310 4.405 1.00 0.00 C ATOM 312 CD LYS A 21 4.897 -1.456 5.579 1.00 0.00 C ATOM 313 CE LYS A 21 4.853 -0.240 6.495 1.00 0.00 C ATOM 314 NZ LYS A 21 5.872 -0.313 7.565 1.00 0.00 N ATOM 0 H LYS A 21 3.989 -3.708 0.756 1.00 0.00 H new ATOM 0 HA LYS A 21 2.146 -2.186 2.467 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.692 -3.401 4.023 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.057 -2.677 3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.179 -0.403 3.849 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.921 -1.197 4.776 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.641 -2.350 6.148 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.912 -1.595 5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.011 0.663 5.906 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.863 -0.160 6.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.807 0.534 8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.707 -1.161 8.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.819 -0.364 7.139 1.00 0.00 H new ATOM 328 N CYS A 22 3.266 -0.116 1.500 1.00 0.00 N ATOM 329 CA CYS A 22 3.777 0.989 0.742 1.00 0.00 C ATOM 330 C CYS A 22 5.245 1.191 1.096 1.00 0.00 C ATOM 331 O CYS A 22 5.618 1.187 2.282 1.00 0.00 O ATOM 332 CB CYS A 22 2.972 2.257 0.995 1.00 0.00 C ATOM 333 SG CYS A 22 3.450 3.638 -0.089 1.00 0.00 S ATOM 0 H CYS A 22 2.542 0.127 2.176 1.00 0.00 H new ATOM 0 HA CYS A 22 3.687 0.766 -0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.913 2.042 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.099 2.559 2.035 1.00 0.00 H new ATOM 338 N GLY A 23 6.069 1.319 0.088 1.00 0.00 N ATOM 339 CA GLY A 23 7.484 1.419 0.298 1.00 0.00 C ATOM 340 C GLY A 23 7.927 2.777 0.774 1.00 0.00 C ATOM 341 O GLY A 23 7.118 3.711 0.917 1.00 0.00 O ATOM 0 H GLY A 23 5.779 1.356 -0.889 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.789 0.670 1.029 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.999 1.184 -0.633 1.00 0.00 H new ATOM 345 N SER A 24 9.196 2.896 1.021 1.00 0.00 N ATOM 346 CA SER A 24 9.759 4.131 1.442 1.00 0.00 C ATOM 347 C SER A 24 10.353 4.891 0.256 1.00 0.00 C ATOM 348 O SER A 24 10.296 6.126 0.205 1.00 0.00 O ATOM 349 CB SER A 24 10.779 3.875 2.547 1.00 0.00 C ATOM 350 OG SER A 24 11.620 2.773 2.219 1.00 0.00 O ATOM 0 H SER A 24 9.868 2.133 0.934 1.00 0.00 H new ATOM 0 HA SER A 24 8.977 4.769 1.853 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.386 4.767 2.701 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.262 3.676 3.486 1.00 0.00 H new ATOM 0 HG SER A 24 12.267 2.629 2.941 1.00 0.00 H new ATOM 356 N ASN A 25 10.890 4.160 -0.714 1.00 0.00 N ATOM 357 CA ASN A 25 11.480 4.805 -1.890 1.00 0.00 C ATOM 358 C ASN A 25 10.426 5.036 -2.970 1.00 0.00 C ATOM 359 O ASN A 25 10.586 5.882 -3.845 1.00 0.00 O ATOM 360 CB ASN A 25 12.698 4.024 -2.451 1.00 0.00 C ATOM 361 CG ASN A 25 12.369 2.687 -3.110 1.00 0.00 C ATOM 362 OD1 ASN A 25 11.391 2.015 -2.766 1.00 0.00 O ATOM 363 ND2 ASN A 25 13.195 2.277 -4.039 1.00 0.00 N ATOM 0 H ASN A 25 10.931 3.141 -0.715 1.00 0.00 H new ATOM 0 HA ASN A 25 11.857 5.774 -1.564 1.00 0.00 H new ATOM 0 HB2 ASN A 25 13.208 4.654 -3.180 1.00 0.00 H new ATOM 0 HB3 ASN A 25 13.401 3.846 -1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 25 13.040 1.381 -4.500 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.994 2.854 -4.302 1.00 0.00 H new ATOM 370 N HIS A 26 9.346 4.292 -2.892 1.00 0.00 N ATOM 371 CA HIS A 26 8.238 4.430 -3.821 1.00 0.00 C ATOM 372 C HIS A 26 6.973 4.628 -3.053 1.00 0.00 C ATOM 373 O HIS A 26 6.804 4.056 -1.982 1.00 0.00 O ATOM 374 CB HIS A 26 8.085 3.209 -4.744 1.00 0.00 C ATOM 375 CG HIS A 26 9.174 3.035 -5.748 1.00 0.00 C ATOM 376 ND1 HIS A 26 9.220 3.680 -6.964 1.00 0.00 N ATOM 377 CD2 HIS A 26 10.259 2.259 -5.701 1.00 0.00 C ATOM 378 CE1 HIS A 26 10.316 3.275 -7.598 1.00 0.00 C ATOM 379 NE2 HIS A 26 10.988 2.409 -6.871 1.00 0.00 N ATOM 0 H HIS A 26 9.207 3.572 -2.183 1.00 0.00 H new ATOM 0 HA HIS A 26 8.448 5.293 -4.453 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.033 2.311 -4.128 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.135 3.289 -5.272 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.528 1.613 -4.878 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.615 3.612 -8.580 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.862 1.945 -7.117 1.00 0.00 H new ATOM 387 N ASN A 27 6.078 5.408 -3.594 1.00 0.00 N ATOM 388 CA ASN A 27 4.811 5.698 -2.939 1.00 0.00 C ATOM 389 C ASN A 27 3.756 4.693 -3.412 1.00 0.00 C ATOM 390 O ASN A 27 2.572 5.014 -3.591 1.00 0.00 O ATOM 391 CB ASN A 27 4.377 7.149 -3.242 1.00 0.00 C ATOM 392 CG ASN A 27 3.234 7.666 -2.354 1.00 0.00 C ATOM 393 OD1 ASN A 27 2.402 8.467 -2.787 1.00 0.00 O ATOM 394 ND2 ASN A 27 3.210 7.263 -1.115 1.00 0.00 N ATOM 0 H ASN A 27 6.196 5.864 -4.499 1.00 0.00 H new ATOM 0 HA ASN A 27 4.923 5.603 -1.859 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.239 7.806 -3.124 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.068 7.213 -4.285 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.492 7.611 -0.479 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.909 6.600 -0.781 1.00 0.00 H new ATOM 401 N TRP A 28 4.182 3.471 -3.594 1.00 0.00 N ATOM 402 CA TRP A 28 3.297 2.431 -3.990 1.00 0.00 C ATOM 403 C TRP A 28 3.482 1.213 -3.111 1.00 0.00 C ATOM 404 O TRP A 28 4.461 1.114 -2.348 1.00 0.00 O ATOM 405 CB TRP A 28 3.419 2.064 -5.503 1.00 0.00 C ATOM 406 CG TRP A 28 4.712 1.429 -5.972 1.00 0.00 C ATOM 407 CD1 TRP A 28 5.391 0.390 -5.403 1.00 0.00 C ATOM 408 CD2 TRP A 28 5.416 1.740 -7.165 1.00 0.00 C ATOM 409 NE1 TRP A 28 6.491 0.081 -6.138 1.00 0.00 N ATOM 410 CE2 TRP A 28 6.531 0.887 -7.228 1.00 0.00 C ATOM 411 CE3 TRP A 28 5.221 2.667 -8.175 1.00 0.00 C ATOM 412 CZ2 TRP A 28 7.444 0.931 -8.259 1.00 0.00 C ATOM 413 CZ3 TRP A 28 6.129 2.712 -9.213 1.00 0.00 C ATOM 414 CH2 TRP A 28 7.231 1.849 -9.247 1.00 0.00 C ATOM 0 H TRP A 28 5.151 3.179 -3.470 1.00 0.00 H new ATOM 0 HA TRP A 28 2.284 2.811 -3.855 1.00 0.00 H new ATOM 0 HB2 TRP A 28 2.603 1.385 -5.750 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.263 2.974 -6.082 1.00 0.00 H new ATOM 0 HD1 TRP A 28 5.095 -0.115 -4.496 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.175 -0.640 -5.908 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.377 3.340 -8.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.294 0.266 -8.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 5.987 3.424 -10.012 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.926 1.911 -10.071 1.00 0.00 H new ATOM 425 N CYS A 29 2.569 0.316 -3.239 1.00 0.00 N ATOM 426 CA CYS A 29 2.566 -0.939 -2.537 1.00 0.00 C ATOM 427 C CYS A 29 3.651 -1.862 -3.072 1.00 0.00 C ATOM 428 O CYS A 29 3.581 -2.313 -4.222 1.00 0.00 O ATOM 429 CB CYS A 29 1.201 -1.576 -2.708 1.00 0.00 C ATOM 430 SG CYS A 29 -0.151 -0.633 -1.950 1.00 0.00 S ATOM 0 H CYS A 29 1.767 0.432 -3.858 1.00 0.00 H new ATOM 0 HA CYS A 29 2.772 -0.768 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.997 -1.694 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.221 -2.576 -2.275 1.00 0.00 H new ATOM 435 N LYS A 30 4.648 -2.118 -2.255 1.00 0.00 N ATOM 436 CA LYS A 30 5.758 -2.977 -2.614 1.00 0.00 C ATOM 437 C LYS A 30 5.658 -4.251 -1.808 1.00 0.00 C ATOM 438 O LYS A 30 4.888 -4.308 -0.834 1.00 0.00 O ATOM 439 CB LYS A 30 7.096 -2.313 -2.277 1.00 0.00 C ATOM 440 CG LYS A 30 7.331 -0.953 -2.909 1.00 0.00 C ATOM 441 CD LYS A 30 8.693 -0.396 -2.522 1.00 0.00 C ATOM 442 CE LYS A 30 9.826 -1.201 -3.129 1.00 0.00 C ATOM 443 NZ LYS A 30 11.143 -0.743 -2.647 1.00 0.00 N ATOM 0 H LYS A 30 4.713 -1.733 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 30 5.714 -3.173 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.166 -2.208 -1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.900 -2.981 -2.585 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.264 -1.036 -3.994 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.549 -0.262 -2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.768 0.641 -2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.790 -0.395 -1.436 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.695 -2.255 -2.883 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.788 -1.120 -4.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.895 -1.259 -3.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.244 0.276 -2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.220 -0.923 -1.626 1.00 0.00 H new ATOM 457 N LEU A 31 6.424 -5.257 -2.186 1.00 0.00 N ATOM 458 CA LEU A 31 6.451 -6.504 -1.450 1.00 0.00 C ATOM 459 C LEU A 31 7.123 -6.257 -0.131 1.00 0.00 C ATOM 460 O LEU A 31 8.235 -5.722 -0.090 1.00 0.00 O ATOM 461 CB LEU A 31 7.230 -7.580 -2.212 1.00 0.00 C ATOM 462 CG LEU A 31 6.692 -7.997 -3.578 1.00 0.00 C ATOM 463 CD1 LEU A 31 7.634 -8.995 -4.211 1.00 0.00 C ATOM 464 CD2 LEU A 31 5.304 -8.603 -3.451 1.00 0.00 C ATOM 0 H LEU A 31 7.037 -5.233 -3.001 1.00 0.00 H new ATOM 0 HA LEU A 31 5.429 -6.856 -1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.252 -7.226 -2.346 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.280 -8.469 -1.583 1.00 0.00 H new ATOM 0 HG LEU A 31 6.621 -7.111 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.248 -9.292 -5.186 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.617 -8.541 -4.333 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.717 -9.874 -3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.942 -8.892 -4.437 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.348 -9.482 -2.808 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.625 -7.870 -3.016 1.00 0.00 H new ATOM 476 N HIS A 32 6.471 -6.601 0.941 1.00 0.00 N ATOM 477 CA HIS A 32 7.060 -6.388 2.229 1.00 0.00 C ATOM 478 C HIS A 32 7.930 -7.577 2.560 1.00 0.00 C ATOM 479 O HIS A 32 7.478 -8.564 3.151 1.00 0.00 O ATOM 480 CB HIS A 32 6.005 -6.150 3.310 1.00 0.00 C ATOM 481 CG HIS A 32 6.580 -5.755 4.643 1.00 0.00 C ATOM 482 ND1 HIS A 32 6.851 -6.638 5.661 1.00 0.00 N ATOM 483 CD2 HIS A 32 6.945 -4.539 5.102 1.00 0.00 C ATOM 484 CE1 HIS A 32 7.361 -5.952 6.683 1.00 0.00 C ATOM 485 NE2 HIS A 32 7.440 -4.667 6.397 1.00 0.00 N ATOM 0 H HIS A 32 5.543 -7.025 0.950 1.00 0.00 H new ATOM 0 HA HIS A 32 7.668 -5.484 2.198 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.323 -5.369 2.973 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.414 -7.058 3.434 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.866 -3.613 4.552 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.669 -6.390 7.621 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.791 -3.922 6.999 1.00 0.00 H new ATOM 493 N LEU A 33 9.127 -7.521 2.089 1.00 0.00 N ATOM 494 CA LEU A 33 10.077 -8.566 2.297 1.00 0.00 C ATOM 495 C LEU A 33 11.187 -8.023 3.168 1.00 0.00 C ATOM 496 O LEU A 33 12.177 -7.483 2.625 1.00 0.00 O ATOM 497 CB LEU A 33 10.638 -9.057 0.948 1.00 0.00 C ATOM 498 CG LEU A 33 9.608 -9.486 -0.115 1.00 0.00 C ATOM 499 CD1 LEU A 33 10.299 -9.907 -1.398 1.00 0.00 C ATOM 500 CD2 LEU A 33 8.716 -10.605 0.395 1.00 0.00 C ATOM 501 OXT LEU A 33 11.059 -8.077 4.407 1.00 0.00 O ATOM 0 H LEU A 33 9.482 -6.738 1.540 1.00 0.00 H new ATOM 0 HA LEU A 33 9.601 -9.416 2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 33 11.252 -8.262 0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 33 11.299 -9.902 1.142 1.00 0.00 H new ATOM 0 HG LEU A 33 8.978 -8.622 -0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 33 9.551 -10.205 -2.133 1.00 0.00 H new ATOM 0 HD12 LEU A 33 10.880 -9.072 -1.790 1.00 0.00 H new ATOM 0 HD13 LEU A 33 10.963 -10.747 -1.195 1.00 0.00 H new ATOM 0 HD21 LEU A 33 8.002 -10.883 -0.380 1.00 0.00 H new ATOM 0 HD22 LEU A 33 9.328 -11.470 0.651 1.00 0.00 H new ATOM 0 HD23 LEU A 33 8.178 -10.266 1.280 1.00 0.00 H new TER 513 LEU A 33