USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=9 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= 1.04 K(o=2.2,f=-9.8!) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -158:sc= 1.21 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -113:sc= 0.235 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= -0.0214 (180deg=-0.157) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0264) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -159:sc= 0.3 (180deg=0.101) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0101 USER MOD Single : A 26 HIS : no HD1:sc= -0.0239 X(o=-0.024,f=-0.00012) USER MOD Single : A 27 ASN :FLIP amide:sc= -0.234 F(o=-1.3,f=-0.23) USER MOD Single : A 32 HIS : no HE2:sc= -1.24 K(o=-1.2,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.947 -2.833 -1.429 1.00 0.00 N ATOM 2 CA ASP A 1 -10.155 -4.035 -1.684 1.00 0.00 C ATOM 3 C ASP A 1 -8.712 -3.649 -1.535 1.00 0.00 C ATOM 4 O ASP A 1 -8.395 -2.452 -1.583 1.00 0.00 O ATOM 5 CB ASP A 1 -10.416 -4.546 -3.100 1.00 0.00 C ATOM 6 CG ASP A 1 -9.940 -5.955 -3.314 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.577 -6.884 -2.785 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.948 -6.169 -4.029 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.491 -2.956 -0.551 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.313 -2.014 -1.332 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.600 -2.673 -2.222 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.420 -4.830 -0.987 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.485 -4.494 -3.308 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.920 -3.889 -3.814 1.00 0.00 H new ATOM 15 N CYS A 2 -7.836 -4.602 -1.362 1.00 0.00 N ATOM 16 CA CYS A 2 -6.455 -4.271 -1.126 1.00 0.00 C ATOM 17 C CYS A 2 -5.734 -3.919 -2.413 1.00 0.00 C ATOM 18 O CYS A 2 -6.042 -4.447 -3.495 1.00 0.00 O ATOM 19 CB CYS A 2 -5.719 -5.369 -0.359 1.00 0.00 C ATOM 20 SG CYS A 2 -5.609 -6.986 -1.198 1.00 0.00 S ATOM 0 H CYS A 2 -8.048 -5.600 -1.379 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.452 -3.383 -0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.708 -5.022 -0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.216 -5.512 0.600 1.00 0.00 H new ATOM 25 N LEU A 3 -4.819 -3.012 -2.300 1.00 0.00 N ATOM 26 CA LEU A 3 -4.029 -2.558 -3.408 1.00 0.00 C ATOM 27 C LEU A 3 -2.946 -3.573 -3.686 1.00 0.00 C ATOM 28 O LEU A 3 -2.358 -4.139 -2.746 1.00 0.00 O ATOM 29 CB LEU A 3 -3.403 -1.209 -3.077 1.00 0.00 C ATOM 30 CG LEU A 3 -4.371 -0.110 -2.657 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.609 1.123 -2.213 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.309 0.233 -3.794 1.00 0.00 C ATOM 0 H LEU A 3 -4.592 -2.554 -1.418 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.661 -2.445 -4.289 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.678 -1.354 -2.276 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.849 -0.864 -3.950 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.963 -0.474 -1.818 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.314 1.899 -1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.970 0.871 -1.367 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.994 1.487 -3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.993 1.020 -3.476 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.731 0.579 -4.651 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.879 -0.652 -4.075 1.00 0.00 H new ATOM 44 N LYS A 4 -2.686 -3.803 -4.947 1.00 0.00 N ATOM 45 CA LYS A 4 -1.697 -4.779 -5.353 1.00 0.00 C ATOM 46 C LYS A 4 -0.337 -4.134 -5.470 1.00 0.00 C ATOM 47 O LYS A 4 -0.198 -2.920 -5.294 1.00 0.00 O ATOM 48 CB LYS A 4 -2.055 -5.426 -6.691 1.00 0.00 C ATOM 49 CG LYS A 4 -3.335 -6.239 -6.696 1.00 0.00 C ATOM 50 CD LYS A 4 -3.502 -6.998 -8.014 1.00 0.00 C ATOM 51 CE LYS A 4 -2.386 -8.025 -8.211 1.00 0.00 C ATOM 52 NZ LYS A 4 -2.577 -8.848 -9.421 1.00 0.00 N ATOM 0 H LYS A 4 -3.148 -3.325 -5.720 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.678 -5.553 -4.586 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.139 -4.642 -7.444 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.232 -6.073 -6.995 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.324 -6.945 -5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.189 -5.579 -6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.469 -7.502 -8.026 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.500 -6.292 -8.845 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.429 -7.508 -8.276 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.338 -8.676 -7.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.794 -9.527 -9.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.477 -9.365 -9.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.596 -8.233 -10.260 1.00 0.00 H new ATOM 66 N PHE A 5 0.661 -4.938 -5.762 1.00 0.00 N ATOM 67 CA PHE A 5 2.013 -4.462 -5.909 1.00 0.00 C ATOM 68 C PHE A 5 2.083 -3.485 -7.072 1.00 0.00 C ATOM 69 O PHE A 5 1.596 -3.775 -8.180 1.00 0.00 O ATOM 70 CB PHE A 5 2.974 -5.641 -6.131 1.00 0.00 C ATOM 71 CG PHE A 5 4.433 -5.258 -6.150 1.00 0.00 C ATOM 72 CD1 PHE A 5 5.055 -4.892 -7.329 1.00 0.00 C ATOM 73 CD2 PHE A 5 5.176 -5.268 -4.985 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.387 -4.543 -7.344 1.00 0.00 C ATOM 75 CE2 PHE A 5 6.506 -4.921 -4.994 1.00 0.00 C ATOM 76 CZ PHE A 5 7.114 -4.559 -6.174 1.00 0.00 C ATOM 0 H PHE A 5 0.555 -5.942 -5.904 1.00 0.00 H new ATOM 0 HA PHE A 5 2.315 -3.948 -4.997 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.814 -6.378 -5.344 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.725 -6.124 -7.076 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.490 -4.880 -8.249 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.706 -5.552 -4.055 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.861 -4.257 -8.271 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.074 -4.933 -4.075 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.159 -4.288 -6.183 1.00 0.00 H new ATOM 86 N GLY A 6 2.629 -2.333 -6.813 1.00 0.00 N ATOM 87 CA GLY A 6 2.762 -1.336 -7.838 1.00 0.00 C ATOM 88 C GLY A 6 1.570 -0.411 -7.913 1.00 0.00 C ATOM 89 O GLY A 6 1.511 0.450 -8.785 1.00 0.00 O ATOM 0 H GLY A 6 2.990 -2.059 -5.899 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.661 -0.748 -7.652 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.896 -1.828 -8.802 1.00 0.00 H new ATOM 93 N TRP A 7 0.619 -0.575 -7.017 1.00 0.00 N ATOM 94 CA TRP A 7 -0.545 0.300 -7.007 1.00 0.00 C ATOM 95 C TRP A 7 -0.273 1.467 -6.094 1.00 0.00 C ATOM 96 O TRP A 7 0.406 1.299 -5.086 1.00 0.00 O ATOM 97 CB TRP A 7 -1.802 -0.444 -6.546 1.00 0.00 C ATOM 98 CG TRP A 7 -2.362 -1.430 -7.539 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.681 -2.140 -8.484 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.731 -1.826 -7.655 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.548 -2.940 -9.185 1.00 0.00 N ATOM 102 CE2 TRP A 7 -3.809 -2.765 -8.695 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.897 -1.471 -6.980 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -5.009 -3.354 -9.074 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.084 -2.054 -7.356 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.134 -2.988 -8.394 1.00 0.00 C ATOM 0 H TRP A 7 0.623 -1.294 -6.294 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.725 0.652 -8.023 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.573 -0.974 -5.621 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.574 0.289 -6.311 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.616 -2.081 -8.655 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.291 -3.565 -9.949 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.869 -0.751 -6.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.050 -4.075 -9.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.994 -1.785 -6.840 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.082 -3.429 -8.664 1.00 0.00 H new ATOM 117 N LYS A 8 -0.770 2.642 -6.448 1.00 0.00 N ATOM 118 CA LYS A 8 -0.566 3.833 -5.635 1.00 0.00 C ATOM 119 C LYS A 8 -1.211 3.688 -4.279 1.00 0.00 C ATOM 120 O LYS A 8 -2.398 3.356 -4.169 1.00 0.00 O ATOM 121 CB LYS A 8 -1.094 5.102 -6.313 1.00 0.00 C ATOM 122 CG LYS A 8 -0.336 5.539 -7.551 1.00 0.00 C ATOM 123 CD LYS A 8 1.130 5.821 -7.247 1.00 0.00 C ATOM 124 CE LYS A 8 1.844 6.429 -8.441 1.00 0.00 C ATOM 125 NZ LYS A 8 1.724 5.591 -9.654 1.00 0.00 N ATOM 0 H LYS A 8 -1.318 2.797 -7.294 1.00 0.00 H new ATOM 0 HA LYS A 8 0.513 3.935 -5.515 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.138 4.942 -6.584 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.074 5.916 -5.589 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.406 4.763 -8.313 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.800 6.434 -7.964 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.201 6.499 -6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.627 4.895 -6.959 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.432 7.418 -8.643 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.898 6.566 -8.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.386 5.933 -10.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.950 4.604 -9.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.752 5.646 -10.019 1.00 0.00 H new ATOM 139 N CYS A 9 -0.440 3.934 -3.280 1.00 0.00 N ATOM 140 CA CYS A 9 -0.873 3.863 -1.921 1.00 0.00 C ATOM 141 C CYS A 9 -0.680 5.233 -1.303 1.00 0.00 C ATOM 142 O CYS A 9 -0.205 6.155 -1.976 1.00 0.00 O ATOM 143 CB CYS A 9 -0.021 2.835 -1.181 1.00 0.00 C ATOM 144 SG CYS A 9 1.765 3.233 -1.178 1.00 0.00 S ATOM 0 H CYS A 9 0.540 4.199 -3.384 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.920 3.566 -1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.370 2.759 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.166 1.857 -1.639 1.00 0.00 H new ATOM 149 N ASN A 10 -1.054 5.395 -0.070 1.00 0.00 N ATOM 150 CA ASN A 10 -0.812 6.631 0.622 1.00 0.00 C ATOM 151 C ASN A 10 -0.028 6.322 1.865 1.00 0.00 C ATOM 152 O ASN A 10 -0.359 5.379 2.562 1.00 0.00 O ATOM 153 CB ASN A 10 -2.117 7.346 0.981 1.00 0.00 C ATOM 154 CG ASN A 10 -2.882 7.858 -0.223 1.00 0.00 C ATOM 155 OD1 ASN A 10 -2.297 8.216 -1.253 1.00 0.00 O ATOM 156 ND2 ASN A 10 -4.181 7.918 -0.110 1.00 0.00 N ATOM 0 H ASN A 10 -1.531 4.683 0.483 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.253 7.303 -0.029 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.754 6.661 1.541 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.892 8.184 1.641 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.745 8.268 -0.885 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.632 7.615 0.753 1.00 0.00 H new ATOM 163 N PRO A 11 1.027 7.096 2.168 1.00 0.00 N ATOM 164 CA PRO A 11 1.896 6.843 3.333 1.00 0.00 C ATOM 165 C PRO A 11 1.115 6.769 4.651 1.00 0.00 C ATOM 166 O PRO A 11 1.485 6.027 5.571 1.00 0.00 O ATOM 167 CB PRO A 11 2.864 8.035 3.343 1.00 0.00 C ATOM 168 CG PRO A 11 2.274 9.039 2.412 1.00 0.00 C ATOM 169 CD PRO A 11 1.484 8.266 1.402 1.00 0.00 C ATOM 0 HA PRO A 11 2.398 5.879 3.251 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.969 8.446 4.347 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.859 7.734 3.016 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.636 9.740 2.950 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.055 9.626 1.928 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.647 8.846 1.013 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.095 7.976 0.547 1.00 0.00 H new ATOM 177 N ARG A 12 0.036 7.522 4.737 1.00 0.00 N ATOM 178 CA ARG A 12 -0.800 7.498 5.912 1.00 0.00 C ATOM 179 C ARG A 12 -1.887 6.446 5.820 1.00 0.00 C ATOM 180 O ARG A 12 -2.298 5.880 6.840 1.00 0.00 O ATOM 181 CB ARG A 12 -1.421 8.853 6.175 1.00 0.00 C ATOM 182 CG ARG A 12 -0.444 9.920 6.647 1.00 0.00 C ATOM 183 CD ARG A 12 0.231 9.515 7.948 1.00 0.00 C ATOM 184 NE ARG A 12 -0.749 9.178 8.990 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.487 8.477 10.103 1.00 0.00 C ATOM 186 NH1 ARG A 12 0.750 8.070 10.371 1.00 0.00 N ATOM 187 NH2 ARG A 12 -1.471 8.186 10.940 1.00 0.00 N ATOM 0 H ARG A 12 -0.279 8.157 4.004 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.148 7.239 6.747 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.903 9.200 5.261 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.204 8.739 6.925 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.312 10.089 5.880 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.972 10.863 6.787 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.880 8.658 7.769 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.866 10.329 8.296 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.706 9.504 8.856 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.510 8.290 9.727 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.939 7.537 11.220 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.422 8.495 10.737 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.278 7.653 11.788 1.00 0.00 H new ATOM 201 N ASN A 13 -2.341 6.173 4.624 1.00 0.00 N ATOM 202 CA ASN A 13 -3.419 5.217 4.422 1.00 0.00 C ATOM 203 C ASN A 13 -2.943 4.066 3.572 1.00 0.00 C ATOM 204 O ASN A 13 -2.955 4.127 2.329 1.00 0.00 O ATOM 205 CB ASN A 13 -4.664 5.869 3.791 1.00 0.00 C ATOM 206 CG ASN A 13 -5.824 4.890 3.628 1.00 0.00 C ATOM 207 OD1 ASN A 13 -5.988 3.960 4.419 1.00 0.00 O ATOM 208 ND2 ASN A 13 -6.635 5.093 2.625 1.00 0.00 N ATOM 0 H ASN A 13 -1.985 6.597 3.767 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.711 4.844 5.404 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.985 6.706 4.412 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.400 6.278 2.816 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.431 4.472 2.479 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.472 5.872 1.987 1.00 0.00 H new ATOM 215 N ASP A 14 -2.472 3.052 4.230 1.00 0.00 N ATOM 216 CA ASP A 14 -1.979 1.876 3.563 1.00 0.00 C ATOM 217 C ASP A 14 -3.145 0.965 3.321 1.00 0.00 C ATOM 218 O ASP A 14 -3.821 0.552 4.262 1.00 0.00 O ATOM 219 CB ASP A 14 -0.948 1.152 4.436 1.00 0.00 C ATOM 220 CG ASP A 14 -0.259 -0.022 3.744 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.951 -0.927 3.203 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.996 -0.068 3.759 1.00 0.00 O ATOM 0 H ASP A 14 -2.416 3.012 5.248 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.498 2.158 2.626 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.190 1.868 4.754 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.442 0.789 5.338 1.00 0.00 H new ATOM 227 N LYS A 15 -3.406 0.680 2.091 1.00 0.00 N ATOM 228 CA LYS A 15 -4.478 -0.215 1.735 1.00 0.00 C ATOM 229 C LYS A 15 -3.935 -1.364 0.924 1.00 0.00 C ATOM 230 O LYS A 15 -4.673 -2.024 0.205 1.00 0.00 O ATOM 231 CB LYS A 15 -5.562 0.519 0.936 1.00 0.00 C ATOM 232 CG LYS A 15 -6.329 1.592 1.707 1.00 0.00 C ATOM 233 CD LYS A 15 -7.111 1.016 2.900 1.00 0.00 C ATOM 234 CE LYS A 15 -8.173 -0.008 2.477 1.00 0.00 C ATOM 235 NZ LYS A 15 -9.215 0.574 1.601 1.00 0.00 N ATOM 0 H LYS A 15 -2.888 1.056 1.296 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.927 -0.596 2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.097 0.983 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.275 -0.216 0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.629 2.347 2.066 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.021 2.095 1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.413 0.544 3.592 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.593 1.831 3.440 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.688 -0.834 1.957 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.644 -0.424 3.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.932 -0.148 1.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.665 1.378 2.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.780 0.902 0.715 1.00 0.00 H new ATOM 249 N CYS A 16 -2.661 -1.637 1.072 1.00 0.00 N ATOM 250 CA CYS A 16 -2.029 -2.684 0.299 1.00 0.00 C ATOM 251 C CYS A 16 -2.414 -4.055 0.879 1.00 0.00 C ATOM 252 O CYS A 16 -2.858 -4.143 2.032 1.00 0.00 O ATOM 253 CB CYS A 16 -0.508 -2.492 0.294 1.00 0.00 C ATOM 254 SG CYS A 16 0.044 -0.804 -0.189 1.00 0.00 S ATOM 0 H CYS A 16 -2.040 -1.151 1.719 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.376 -2.635 -0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.122 -2.716 1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.065 -3.216 -0.390 1.00 0.00 H new ATOM 259 N CYS A 17 -2.304 -5.094 0.074 1.00 0.00 N ATOM 260 CA CYS A 17 -2.639 -6.465 0.492 1.00 0.00 C ATOM 261 C CYS A 17 -1.721 -6.971 1.624 1.00 0.00 C ATOM 262 O CYS A 17 -0.713 -6.338 1.950 1.00 0.00 O ATOM 263 CB CYS A 17 -2.591 -7.406 -0.722 1.00 0.00 C ATOM 264 SG CYS A 17 -3.765 -6.974 -2.071 1.00 0.00 S ATOM 0 H CYS A 17 -1.981 -5.024 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.652 -6.454 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.578 -7.406 -1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.801 -8.422 -0.387 1.00 0.00 H new ATOM 269 N SER A 18 -2.086 -8.086 2.230 1.00 0.00 N ATOM 270 CA SER A 18 -1.310 -8.668 3.302 1.00 0.00 C ATOM 271 C SER A 18 0.048 -9.113 2.761 1.00 0.00 C ATOM 272 O SER A 18 0.132 -9.749 1.699 1.00 0.00 O ATOM 273 CB SER A 18 -2.067 -9.852 3.933 1.00 0.00 C ATOM 274 OG SER A 18 -1.383 -10.361 5.071 1.00 0.00 O ATOM 0 H SER A 18 -2.928 -8.610 1.991 1.00 0.00 H new ATOM 0 HA SER A 18 -1.152 -7.922 4.081 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.068 -9.533 4.222 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.186 -10.644 3.194 1.00 0.00 H new ATOM 0 HG SER A 18 -1.890 -11.110 5.449 1.00 0.00 H new ATOM 280 N GLY A 19 1.101 -8.730 3.447 1.00 0.00 N ATOM 281 CA GLY A 19 2.430 -9.065 3.008 1.00 0.00 C ATOM 282 C GLY A 19 2.962 -8.019 2.060 1.00 0.00 C ATOM 283 O GLY A 19 4.076 -8.129 1.541 1.00 0.00 O ATOM 0 H GLY A 19 1.060 -8.187 4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.092 -9.151 3.870 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.421 -10.037 2.515 1.00 0.00 H new ATOM 287 N LEU A 20 2.181 -7.002 1.852 1.00 0.00 N ATOM 288 CA LEU A 20 2.520 -5.925 0.985 1.00 0.00 C ATOM 289 C LEU A 20 2.422 -4.663 1.837 1.00 0.00 C ATOM 290 O LEU A 20 1.696 -4.661 2.837 1.00 0.00 O ATOM 291 CB LEU A 20 1.486 -5.892 -0.137 1.00 0.00 C ATOM 292 CG LEU A 20 1.940 -5.388 -1.483 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.928 -6.368 -2.081 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.761 -5.222 -2.397 1.00 0.00 C ATOM 0 H LEU A 20 1.268 -6.900 2.294 1.00 0.00 H new ATOM 0 HA LEU A 20 3.514 -6.018 0.547 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.099 -6.903 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.652 -5.272 0.191 1.00 0.00 H new ATOM 0 HG LEU A 20 2.423 -4.419 -1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.257 -6.005 -3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.789 -6.465 -1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.450 -7.340 -2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.101 -4.857 -3.366 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.262 -6.182 -2.525 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.063 -4.505 -1.964 1.00 0.00 H new ATOM 306 N LYS A 21 3.143 -3.630 1.505 1.00 0.00 N ATOM 307 CA LYS A 21 3.113 -2.413 2.300 1.00 0.00 C ATOM 308 C LYS A 21 3.383 -1.220 1.418 1.00 0.00 C ATOM 309 O LYS A 21 4.086 -1.335 0.423 1.00 0.00 O ATOM 310 CB LYS A 21 4.158 -2.480 3.428 1.00 0.00 C ATOM 311 CG LYS A 21 4.090 -1.326 4.422 1.00 0.00 C ATOM 312 CD LYS A 21 5.104 -1.453 5.554 1.00 0.00 C ATOM 313 CE LYS A 21 6.537 -1.388 5.050 1.00 0.00 C ATOM 314 NZ LYS A 21 7.522 -1.312 6.154 1.00 0.00 N ATOM 0 H LYS A 21 3.760 -3.596 0.694 1.00 0.00 H new ATOM 0 HA LYS A 21 2.125 -2.312 2.749 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.030 -3.417 3.969 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.153 -2.502 2.984 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.260 -0.388 3.893 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.086 -1.277 4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.939 -0.656 6.279 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.947 -2.397 6.077 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.745 -2.268 4.441 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.653 -0.518 4.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.416 -0.920 5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.152 -0.697 6.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.690 -2.265 6.536 1.00 0.00 H new ATOM 328 N CYS A 22 2.811 -0.107 1.767 1.00 0.00 N ATOM 329 CA CYS A 22 3.022 1.130 1.058 1.00 0.00 C ATOM 330 C CYS A 22 4.490 1.531 1.194 1.00 0.00 C ATOM 331 O CYS A 22 5.036 1.535 2.311 1.00 0.00 O ATOM 332 CB CYS A 22 2.114 2.216 1.643 1.00 0.00 C ATOM 333 SG CYS A 22 2.144 3.788 0.733 1.00 0.00 S ATOM 0 H CYS A 22 2.176 -0.026 2.561 1.00 0.00 H new ATOM 0 HA CYS A 22 2.779 1.006 0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.090 1.843 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.409 2.402 2.676 1.00 0.00 H new ATOM 338 N GLY A 23 5.135 1.820 0.078 1.00 0.00 N ATOM 339 CA GLY A 23 6.541 2.141 0.100 1.00 0.00 C ATOM 340 C GLY A 23 6.833 3.549 0.574 1.00 0.00 C ATOM 341 O GLY A 23 5.921 4.380 0.722 1.00 0.00 O ATOM 0 H GLY A 23 4.706 1.838 -0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.057 1.434 0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.951 2.011 -0.902 1.00 0.00 H new ATOM 345 N SER A 24 8.091 3.816 0.823 1.00 0.00 N ATOM 346 CA SER A 24 8.524 5.121 1.247 1.00 0.00 C ATOM 347 C SER A 24 9.165 5.887 0.096 1.00 0.00 C ATOM 348 O SER A 24 8.771 7.021 -0.206 1.00 0.00 O ATOM 349 CB SER A 24 9.466 4.985 2.441 1.00 0.00 C ATOM 350 OG SER A 24 10.438 3.972 2.196 1.00 0.00 O ATOM 0 H SER A 24 8.843 3.133 0.737 1.00 0.00 H new ATOM 0 HA SER A 24 7.657 5.702 1.562 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.963 5.936 2.630 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.895 4.740 3.337 1.00 0.00 H new ATOM 0 HG SER A 24 11.035 3.898 2.969 1.00 0.00 H new ATOM 356 N ASN A 25 10.101 5.240 -0.584 1.00 0.00 N ATOM 357 CA ASN A 25 10.825 5.855 -1.710 1.00 0.00 C ATOM 358 C ASN A 25 9.962 5.878 -2.965 1.00 0.00 C ATOM 359 O ASN A 25 10.296 6.517 -3.964 1.00 0.00 O ATOM 360 CB ASN A 25 12.153 5.128 -2.003 1.00 0.00 C ATOM 361 CG ASN A 25 11.991 3.697 -2.529 1.00 0.00 C ATOM 362 OD1 ASN A 25 11.038 2.974 -2.191 1.00 0.00 O ATOM 363 ND2 ASN A 25 12.904 3.279 -3.350 1.00 0.00 N ATOM 0 H ASN A 25 10.385 4.282 -0.381 1.00 0.00 H new ATOM 0 HA ASN A 25 11.056 6.879 -1.417 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.717 5.708 -2.733 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.747 5.101 -1.090 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.851 2.336 -3.735 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.675 3.893 -3.611 1.00 0.00 H new ATOM 370 N HIS A 26 8.872 5.173 -2.912 1.00 0.00 N ATOM 371 CA HIS A 26 7.922 5.118 -3.985 1.00 0.00 C ATOM 372 C HIS A 26 6.554 5.229 -3.413 1.00 0.00 C ATOM 373 O HIS A 26 6.356 4.929 -2.239 1.00 0.00 O ATOM 374 CB HIS A 26 8.076 3.843 -4.833 1.00 0.00 C ATOM 375 CG HIS A 26 9.242 3.893 -5.756 1.00 0.00 C ATOM 376 ND1 HIS A 26 10.343 3.056 -5.707 1.00 0.00 N ATOM 377 CD2 HIS A 26 9.444 4.710 -6.785 1.00 0.00 C ATOM 378 CE1 HIS A 26 11.161 3.408 -6.704 1.00 0.00 C ATOM 379 NE2 HIS A 26 10.657 4.415 -7.395 1.00 0.00 N ATOM 0 H HIS A 26 8.612 4.607 -2.104 1.00 0.00 H new ATOM 0 HA HIS A 26 8.106 5.952 -4.663 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.181 2.984 -4.171 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.167 3.688 -5.414 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.765 5.489 -7.100 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.107 2.933 -6.916 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.071 4.878 -8.204 1.00 0.00 H new ATOM 387 N ASN A 27 5.619 5.649 -4.211 1.00 0.00 N ATOM 388 CA ASN A 27 4.267 5.890 -3.739 1.00 0.00 C ATOM 389 C ASN A 27 3.374 4.710 -4.111 1.00 0.00 C ATOM 390 O ASN A 27 2.146 4.814 -4.189 1.00 0.00 O ATOM 391 CB ASN A 27 3.726 7.211 -4.326 1.00 0.00 C ATOM 392 CG ASN A 27 2.415 7.680 -3.688 1.00 0.00 C ATOM 393 OD1 ASN A 27 2.256 7.471 -2.402 1.00 0.00 O flip ATOM 394 ND2 ASN A 27 1.563 8.273 -4.358 1.00 0.00 N flip ATOM 0 H ASN A 27 5.759 5.837 -5.204 1.00 0.00 H new ATOM 0 HA ASN A 27 4.272 5.985 -2.653 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.479 7.989 -4.200 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.573 7.086 -5.398 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.712 8.422 -5.356 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.711 8.614 -3.913 1.00 0.00 H new ATOM 401 N TRP A 28 3.988 3.584 -4.308 1.00 0.00 N ATOM 402 CA TRP A 28 3.266 2.404 -4.651 1.00 0.00 C ATOM 403 C TRP A 28 3.407 1.343 -3.584 1.00 0.00 C ATOM 404 O TRP A 28 4.289 1.422 -2.707 1.00 0.00 O ATOM 405 CB TRP A 28 3.655 1.853 -6.050 1.00 0.00 C ATOM 406 CG TRP A 28 5.102 1.443 -6.245 1.00 0.00 C ATOM 407 CD1 TRP A 28 5.851 0.624 -5.460 1.00 0.00 C ATOM 408 CD2 TRP A 28 5.933 1.787 -7.343 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.104 0.482 -5.978 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.181 1.179 -7.137 1.00 0.00 C ATOM 411 CE3 TRP A 28 5.745 2.558 -8.467 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.238 1.324 -8.017 1.00 0.00 C ATOM 413 CZ3 TRP A 28 6.792 2.706 -9.358 1.00 0.00 C ATOM 414 CH2 TRP A 28 8.029 2.093 -9.127 1.00 0.00 C ATOM 0 H TRP A 28 4.998 3.460 -4.235 1.00 0.00 H new ATOM 0 HA TRP A 28 2.215 2.687 -4.708 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.025 0.989 -6.262 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.414 2.613 -6.793 1.00 0.00 H new ATOM 0 HD1 TRP A 28 5.502 0.152 -4.553 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.860 -0.061 -5.561 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.796 3.039 -8.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.190 0.849 -7.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.653 3.304 -10.246 1.00 0.00 H new ATOM 0 HH2 TRP A 28 8.831 2.230 -9.837 1.00 0.00 H new ATOM 425 N CYS A 29 2.530 0.399 -3.645 1.00 0.00 N ATOM 426 CA CYS A 29 2.550 -0.753 -2.783 1.00 0.00 C ATOM 427 C CYS A 29 3.733 -1.642 -3.132 1.00 0.00 C ATOM 428 O CYS A 29 3.833 -2.152 -4.258 1.00 0.00 O ATOM 429 CB CYS A 29 1.239 -1.524 -2.921 1.00 0.00 C ATOM 430 SG CYS A 29 -0.220 -0.691 -2.206 1.00 0.00 S ATOM 0 H CYS A 29 1.756 0.399 -4.310 1.00 0.00 H new ATOM 0 HA CYS A 29 2.656 -0.428 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.052 -1.708 -3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.354 -2.497 -2.443 1.00 0.00 H new ATOM 435 N LYS A 30 4.627 -1.793 -2.186 1.00 0.00 N ATOM 436 CA LYS A 30 5.820 -2.592 -2.332 1.00 0.00 C ATOM 437 C LYS A 30 5.686 -3.790 -1.410 1.00 0.00 C ATOM 438 O LYS A 30 4.629 -3.990 -0.811 1.00 0.00 O ATOM 439 CB LYS A 30 7.059 -1.785 -1.909 1.00 0.00 C ATOM 440 CG LYS A 30 7.268 -0.472 -2.649 1.00 0.00 C ATOM 441 CD LYS A 30 8.510 0.262 -2.157 1.00 0.00 C ATOM 442 CE LYS A 30 9.787 -0.478 -2.514 1.00 0.00 C ATOM 443 NZ LYS A 30 10.981 0.170 -1.938 1.00 0.00 N ATOM 0 H LYS A 30 4.543 -1.353 -1.270 1.00 0.00 H new ATOM 0 HA LYS A 30 5.936 -2.897 -3.372 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.987 -1.573 -0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.943 -2.407 -2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.360 -0.667 -3.717 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.393 0.164 -2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.537 1.261 -2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.453 0.386 -1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.723 -1.505 -2.155 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.888 -0.525 -3.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.824 -0.111 -2.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.870 1.203 -1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.092 -0.125 -0.947 1.00 0.00 H new ATOM 457 N LEU A 31 6.742 -4.559 -1.265 1.00 0.00 N ATOM 458 CA LEU A 31 6.731 -5.705 -0.371 1.00 0.00 C ATOM 459 C LEU A 31 6.672 -5.196 1.072 1.00 0.00 C ATOM 460 O LEU A 31 7.073 -4.051 1.347 1.00 0.00 O ATOM 461 CB LEU A 31 7.990 -6.553 -0.586 1.00 0.00 C ATOM 462 CG LEU A 31 8.237 -7.054 -2.019 1.00 0.00 C ATOM 463 CD1 LEU A 31 9.538 -7.831 -2.096 1.00 0.00 C ATOM 464 CD2 LEU A 31 7.076 -7.909 -2.515 1.00 0.00 C ATOM 0 H LEU A 31 7.625 -4.414 -1.755 1.00 0.00 H new ATOM 0 HA LEU A 31 5.862 -6.330 -0.577 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.855 -5.967 -0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.937 -7.418 0.075 1.00 0.00 H new ATOM 0 HG LEU A 31 8.312 -6.182 -2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.695 -8.177 -3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.365 -7.186 -1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.490 -8.689 -1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.281 -8.247 -3.531 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.956 -8.773 -1.862 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.160 -7.318 -2.508 1.00 0.00 H new ATOM 476 N HIS A 32 6.172 -5.993 1.989 1.00 0.00 N ATOM 477 CA HIS A 32 6.058 -5.535 3.361 1.00 0.00 C ATOM 478 C HIS A 32 7.388 -5.695 4.076 1.00 0.00 C ATOM 479 O HIS A 32 7.642 -6.699 4.745 1.00 0.00 O ATOM 480 CB HIS A 32 4.947 -6.265 4.112 1.00 0.00 C ATOM 481 CG HIS A 32 4.455 -5.562 5.347 1.00 0.00 C ATOM 482 ND1 HIS A 32 3.183 -5.055 5.476 1.00 0.00 N ATOM 483 CD2 HIS A 32 5.078 -5.299 6.517 1.00 0.00 C ATOM 484 CE1 HIS A 32 3.074 -4.508 6.684 1.00 0.00 C ATOM 485 NE2 HIS A 32 4.204 -4.631 7.361 1.00 0.00 N ATOM 0 H HIS A 32 5.843 -6.943 1.819 1.00 0.00 H new ATOM 0 HA HIS A 32 5.791 -4.478 3.341 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.106 -6.412 3.435 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.307 -7.255 4.393 1.00 0.00 H new ATOM 0 HD1 HIS A 32 2.450 -5.092 4.768 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.096 -5.567 6.757 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.183 -4.028 7.061 1.00 0.00 H new ATOM 493 N LEU A 33 8.240 -4.758 3.857 1.00 0.00 N ATOM 494 CA LEU A 33 9.534 -4.734 4.471 1.00 0.00 C ATOM 495 C LEU A 33 9.577 -3.550 5.402 1.00 0.00 C ATOM 496 O LEU A 33 9.991 -2.440 4.973 1.00 0.00 O ATOM 497 CB LEU A 33 10.639 -4.622 3.405 1.00 0.00 C ATOM 498 CG LEU A 33 10.648 -5.693 2.299 1.00 0.00 C ATOM 499 CD1 LEU A 33 11.789 -5.443 1.330 1.00 0.00 C ATOM 500 CD2 LEU A 33 10.749 -7.097 2.885 1.00 0.00 C ATOM 501 OXT LEU A 33 9.121 -3.675 6.553 1.00 0.00 O ATOM 0 H LEU A 33 8.061 -3.969 3.236 1.00 0.00 H new ATOM 0 HA LEU A 33 9.706 -5.658 5.023 1.00 0.00 H new ATOM 0 HB2 LEU A 33 10.555 -3.644 2.930 1.00 0.00 H new ATOM 0 HB3 LEU A 33 11.604 -4.649 3.912 1.00 0.00 H new ATOM 0 HG LEU A 33 9.704 -5.623 1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 33 11.782 -6.209 0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 33 11.669 -4.461 0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 33 12.737 -5.480 1.867 1.00 0.00 H new ATOM 0 HD21 LEU A 33 10.753 -7.829 2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.671 -7.186 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 33 9.896 -7.281 3.537 1.00 0.00 H new