USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 372 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 36 MET CE :methyl -146:sc= -0.507 (180deg=-1.84!) USER MOD Set 1.2: A 51 ASN : amide:sc= -0.082 K(o=-0.59,f=-2.8!) USER MOD Single : A 2 HIS : no HD1:sc= -0.151 X(o=-0.15,f=0) USER MOD Single : A 3 MET CE :methyl -171:sc= -0.752 (180deg=-1.26) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.342 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.408 X(o=-0.41,f=-0.086) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl 164:sc= 0 (180deg=-0.511) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= -6.3! C(o=-6.3!,f=-5.8!) USER MOD Single : A 35 ASN : amide:sc= -3.02! X(o=-3!,f=-2.6) USER MOD Single : A 43 HIS : no HD1:sc= -7.46! C(o=-7.5!,f=-8.2!) USER MOD Single : A 49 TYR OH : rot 55:sc= -4.18! USER MOD Single : A 50 SER OG : rot 50:sc= 0.0857 USER MOD ----------------------------------------------------------------- ATOM 13 N HIS A 2 9.554 -3.170 -0.878 1.00 0.00 N ATOM 14 CA HIS A 2 8.858 -2.937 -2.122 1.00 0.00 C ATOM 15 C HIS A 2 7.380 -3.228 -1.957 1.00 0.00 C ATOM 16 O HIS A 2 6.865 -3.345 -0.845 1.00 0.00 O ATOM 17 CB HIS A 2 9.455 -3.807 -3.232 1.00 0.00 C ATOM 18 CG HIS A 2 9.953 -3.021 -4.404 1.00 0.00 C ATOM 19 ND1 HIS A 2 11.283 -2.703 -4.589 1.00 0.00 N ATOM 20 CD2 HIS A 2 9.292 -2.485 -5.458 1.00 0.00 C ATOM 21 CE1 HIS A 2 11.417 -2.008 -5.704 1.00 0.00 C ATOM 22 NE2 HIS A 2 10.224 -1.862 -6.251 1.00 0.00 N ATOM 0 HA HIS A 2 8.976 -1.890 -2.401 1.00 0.00 H new ATOM 0 HB2 HIS A 2 10.278 -4.392 -2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 2 8.700 -4.515 -3.574 1.00 0.00 H new ATOM 0 HD2 HIS A 2 8.229 -2.538 -5.641 1.00 0.00 H new ATOM 0 HE1 HIS A 2 12.345 -1.624 -6.101 1.00 0.00 H new ATOM 0 HE2 HIS A 2 10.027 -1.367 -7.121 1.00 0.00 H new ATOM 31 N MET A 3 6.715 -3.327 -3.080 1.00 0.00 N ATOM 32 CA MET A 3 5.281 -3.591 -3.120 1.00 0.00 C ATOM 33 C MET A 3 4.958 -5.015 -2.668 1.00 0.00 C ATOM 34 O MET A 3 5.854 -5.819 -2.409 1.00 0.00 O ATOM 35 CB MET A 3 4.741 -3.359 -4.532 1.00 0.00 C ATOM 36 CG MET A 3 5.533 -4.079 -5.611 1.00 0.00 C ATOM 37 SD MET A 3 4.649 -4.163 -7.180 1.00 0.00 S ATOM 38 CE MET A 3 5.606 -3.019 -8.171 1.00 0.00 C ATOM 0 H MET A 3 7.145 -3.228 -4.000 1.00 0.00 H new ATOM 0 HA MET A 3 4.798 -2.901 -2.428 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.703 -3.688 -4.574 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.745 -2.290 -4.743 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.484 -3.568 -5.761 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.764 -5.089 -5.274 1.00 0.00 H new ATOM 0 HE1 MET A 3 5.093 -2.839 -9.116 1.00 0.00 H new ATOM 0 HE2 MET A 3 5.717 -2.077 -7.634 1.00 0.00 H new ATOM 0 HE3 MET A 3 6.591 -3.443 -8.367 1.00 0.00 H new ATOM 48 N ASP A 4 3.665 -5.305 -2.570 1.00 0.00 N ATOM 49 CA ASP A 4 3.183 -6.617 -2.143 1.00 0.00 C ATOM 50 C ASP A 4 1.654 -6.638 -2.129 1.00 0.00 C ATOM 51 O ASP A 4 1.033 -6.541 -1.071 1.00 0.00 O ATOM 52 CB ASP A 4 3.724 -6.956 -0.750 1.00 0.00 C ATOM 53 CG ASP A 4 4.133 -8.410 -0.627 1.00 0.00 C ATOM 54 OD1 ASP A 4 5.005 -8.851 -1.406 1.00 0.00 O ATOM 55 OD2 ASP A 4 3.582 -9.110 0.249 1.00 0.00 O ATOM 0 H ASP A 4 2.922 -4.640 -2.783 1.00 0.00 H new ATOM 0 HA ASP A 4 3.541 -7.365 -2.850 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.582 -6.320 -0.532 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.963 -6.731 -0.003 1.00 0.00 H new ATOM 60 N CYS A 5 1.052 -6.741 -3.310 1.00 0.00 N ATOM 61 CA CYS A 5 -0.405 -6.749 -3.432 1.00 0.00 C ATOM 62 C CYS A 5 -0.978 -8.121 -3.098 1.00 0.00 C ATOM 63 O CYS A 5 -0.232 -9.061 -2.823 1.00 0.00 O ATOM 64 CB CYS A 5 -0.812 -6.329 -4.849 1.00 0.00 C ATOM 65 SG CYS A 5 -2.467 -5.571 -4.990 1.00 0.00 S ATOM 0 H CYS A 5 1.549 -6.820 -4.197 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.813 -6.035 -2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.073 -5.623 -5.228 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.775 -7.206 -5.495 1.00 0.00 H new ATOM 70 N THR A 6 -2.308 -8.227 -3.112 1.00 0.00 N ATOM 71 CA THR A 6 -2.979 -9.480 -2.799 1.00 0.00 C ATOM 72 C THR A 6 -2.423 -10.624 -3.665 1.00 0.00 C ATOM 73 O THR A 6 -1.315 -11.094 -3.407 1.00 0.00 O ATOM 74 CB THR A 6 -4.493 -9.332 -2.980 1.00 0.00 C ATOM 75 OG1 THR A 6 -5.117 -10.602 -3.046 1.00 0.00 O ATOM 76 CG2 THR A 6 -4.877 -8.568 -4.229 1.00 0.00 C ATOM 0 H THR A 6 -2.938 -7.457 -3.337 1.00 0.00 H new ATOM 0 HA THR A 6 -2.786 -9.729 -1.756 1.00 0.00 H new ATOM 0 HB THR A 6 -4.832 -8.769 -2.111 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.083 -10.486 -3.160 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.963 -8.501 -4.295 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.453 -7.565 -4.187 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.492 -9.088 -5.106 1.00 0.00 H new ATOM 84 N GLU A 7 -3.162 -11.089 -4.695 1.00 0.00 N ATOM 85 CA GLU A 7 -2.650 -12.170 -5.529 1.00 0.00 C ATOM 86 C GLU A 7 -3.640 -12.595 -6.621 1.00 0.00 C ATOM 87 O GLU A 7 -3.244 -13.195 -7.619 1.00 0.00 O ATOM 88 CB GLU A 7 -2.271 -13.365 -4.643 1.00 0.00 C ATOM 89 CG GLU A 7 -3.205 -14.561 -4.758 1.00 0.00 C ATOM 90 CD GLU A 7 -2.881 -15.443 -5.948 1.00 0.00 C ATOM 91 OE1 GLU A 7 -1.758 -15.990 -5.991 1.00 0.00 O ATOM 92 OE2 GLU A 7 -3.748 -15.586 -6.835 1.00 0.00 O ATOM 0 H GLU A 7 -4.084 -10.739 -4.955 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.765 -11.799 -6.045 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.261 -13.684 -4.899 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.248 -13.037 -3.604 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.145 -15.153 -3.845 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.233 -14.208 -4.842 1.00 0.00 H new ATOM 99 N PHE A 8 -4.925 -12.311 -6.419 1.00 0.00 N ATOM 100 CA PHE A 8 -5.949 -12.703 -7.385 1.00 0.00 C ATOM 101 C PHE A 8 -6.317 -11.553 -8.313 1.00 0.00 C ATOM 102 O PHE A 8 -5.693 -10.491 -8.284 1.00 0.00 O ATOM 103 CB PHE A 8 -7.203 -13.193 -6.653 1.00 0.00 C ATOM 104 CG PHE A 8 -6.998 -14.465 -5.883 1.00 0.00 C ATOM 105 CD1 PHE A 8 -7.149 -15.695 -6.504 1.00 0.00 C ATOM 106 CD2 PHE A 8 -6.661 -14.432 -4.540 1.00 0.00 C ATOM 107 CE1 PHE A 8 -6.966 -16.869 -5.798 1.00 0.00 C ATOM 108 CE2 PHE A 8 -6.477 -15.602 -3.829 1.00 0.00 C ATOM 109 CZ PHE A 8 -6.630 -16.823 -4.459 1.00 0.00 C ATOM 0 H PHE A 8 -5.280 -11.815 -5.602 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.537 -13.510 -7.992 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.539 -12.415 -5.968 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.001 -13.344 -7.380 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.412 -15.736 -7.551 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.541 -13.481 -4.043 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.086 -17.821 -6.293 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.214 -15.563 -2.782 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.487 -17.739 -3.905 1.00 0.00 H new ATOM 119 N ASN A 9 -7.346 -11.769 -9.128 1.00 0.00 N ATOM 120 CA ASN A 9 -7.814 -10.750 -10.055 1.00 0.00 C ATOM 121 C ASN A 9 -8.452 -9.603 -9.280 1.00 0.00 C ATOM 122 O ASN A 9 -8.063 -8.448 -9.443 1.00 0.00 O ATOM 123 CB ASN A 9 -8.818 -11.345 -11.045 1.00 0.00 C ATOM 124 CG ASN A 9 -8.208 -11.587 -12.412 1.00 0.00 C ATOM 125 OD1 ASN A 9 -8.412 -10.808 -13.343 1.00 0.00 O ATOM 126 ND2 ASN A 9 -7.453 -12.673 -12.539 1.00 0.00 N ATOM 0 H ASN A 9 -7.871 -12.643 -9.163 1.00 0.00 H new ATOM 0 HA ASN A 9 -6.963 -10.369 -10.619 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.200 -12.286 -10.649 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.669 -10.671 -11.144 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.016 -12.888 -13.435 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.311 -13.291 -11.740 1.00 0.00 H new ATOM 133 N PRO A 10 -9.430 -9.906 -8.403 1.00 0.00 N ATOM 134 CA PRO A 10 -10.087 -8.884 -7.592 1.00 0.00 C ATOM 135 C PRO A 10 -9.124 -8.294 -6.569 1.00 0.00 C ATOM 136 O PRO A 10 -9.235 -8.549 -5.371 1.00 0.00 O ATOM 137 CB PRO A 10 -11.226 -9.637 -6.900 1.00 0.00 C ATOM 138 CG PRO A 10 -10.795 -11.062 -6.889 1.00 0.00 C ATOM 139 CD PRO A 10 -9.953 -11.258 -8.121 1.00 0.00 C ATOM 0 HA PRO A 10 -10.441 -8.042 -8.187 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.387 -9.266 -5.888 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.166 -9.513 -7.438 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.225 -11.289 -5.988 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.657 -11.729 -6.897 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.147 -11.971 -7.947 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.543 -11.641 -8.953 1.00 0.00 H new ATOM 147 N LEU A 11 -8.171 -7.516 -7.071 1.00 0.00 N ATOM 148 CA LEU A 11 -7.154 -6.868 -6.246 1.00 0.00 C ATOM 149 C LEU A 11 -7.769 -6.105 -5.089 1.00 0.00 C ATOM 150 O LEU A 11 -8.892 -6.387 -4.684 1.00 0.00 O ATOM 151 CB LEU A 11 -6.276 -5.962 -7.123 1.00 0.00 C ATOM 152 CG LEU A 11 -7.013 -5.080 -8.145 1.00 0.00 C ATOM 153 CD1 LEU A 11 -7.174 -5.812 -9.469 1.00 0.00 C ATOM 154 CD2 LEU A 11 -8.366 -4.630 -7.611 1.00 0.00 C ATOM 0 H LEU A 11 -8.081 -7.315 -8.067 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.524 -7.640 -5.804 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.693 -5.313 -6.469 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.567 -6.591 -7.662 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.408 -4.189 -8.315 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.698 -5.171 -10.178 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.191 -6.066 -9.866 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.749 -6.725 -9.312 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.863 -4.008 -8.356 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.982 -5.504 -7.398 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.223 -4.055 -6.696 1.00 0.00 H new ATOM 166 N CYS A 12 -6.997 -5.173 -4.541 1.00 0.00 N ATOM 167 CA CYS A 12 -7.398 -4.376 -3.379 1.00 0.00 C ATOM 168 C CYS A 12 -8.893 -4.443 -3.115 1.00 0.00 C ATOM 169 O CYS A 12 -9.629 -3.468 -3.264 1.00 0.00 O ATOM 170 CB CYS A 12 -6.986 -2.924 -3.571 1.00 0.00 C ATOM 171 SG CYS A 12 -7.872 -2.067 -4.919 1.00 0.00 S ATOM 0 H CYS A 12 -6.067 -4.945 -4.891 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.888 -4.801 -2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.155 -2.384 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.916 -2.885 -3.773 1.00 0.00 H new ATOM 176 N ARG A 13 -9.310 -5.616 -2.684 1.00 0.00 N ATOM 177 CA ARG A 13 -10.703 -5.863 -2.343 1.00 0.00 C ATOM 178 C ARG A 13 -10.876 -5.711 -0.841 1.00 0.00 C ATOM 179 O ARG A 13 -11.694 -6.387 -0.217 1.00 0.00 O ATOM 180 CB ARG A 13 -11.132 -7.263 -2.792 1.00 0.00 C ATOM 181 CG ARG A 13 -10.382 -8.386 -2.094 1.00 0.00 C ATOM 182 CD ARG A 13 -10.475 -9.686 -2.877 1.00 0.00 C ATOM 183 NE ARG A 13 -10.483 -10.856 -2.001 1.00 0.00 N ATOM 184 CZ ARG A 13 -9.386 -11.388 -1.464 1.00 0.00 C ATOM 185 NH1 ARG A 13 -8.194 -10.856 -1.707 1.00 0.00 N ATOM 186 NH2 ARG A 13 -9.482 -12.455 -0.683 1.00 0.00 N ATOM 0 H ARG A 13 -8.699 -6.423 -2.559 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.335 -5.140 -2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -12.200 -7.382 -2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.982 -7.352 -3.868 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.335 -8.106 -1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.791 -8.532 -1.094 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.382 -9.680 -3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.633 -9.755 -3.566 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.381 -11.291 -1.788 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.115 -10.035 -2.308 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.358 -11.268 -1.293 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.395 -12.868 -0.494 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.643 -12.863 -0.271 1.00 0.00 H new ATOM 200 N CYS A 14 -10.069 -4.823 -0.272 1.00 0.00 N ATOM 201 CA CYS A 14 -10.078 -4.563 1.153 1.00 0.00 C ATOM 202 C CYS A 14 -10.378 -3.091 1.424 1.00 0.00 C ATOM 203 O CYS A 14 -9.484 -2.247 1.376 1.00 0.00 O ATOM 204 CB CYS A 14 -8.722 -4.941 1.759 1.00 0.00 C ATOM 205 SG CYS A 14 -7.692 -6.038 0.724 1.00 0.00 S ATOM 0 H CYS A 14 -9.391 -4.265 -0.791 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.858 -5.168 1.615 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.164 -4.027 1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.893 -5.428 2.719 1.00 0.00 H new ATOM 210 N ASN A 15 -11.640 -2.793 1.703 1.00 0.00 N ATOM 211 CA ASN A 15 -12.064 -1.422 1.976 1.00 0.00 C ATOM 212 C ASN A 15 -12.021 -1.143 3.455 1.00 0.00 C ATOM 213 O ASN A 15 -11.759 -0.018 3.872 1.00 0.00 O ATOM 214 CB ASN A 15 -13.486 -1.207 1.501 1.00 0.00 C ATOM 215 CG ASN A 15 -13.584 -0.139 0.431 1.00 0.00 C ATOM 216 OD1 ASN A 15 -14.291 -0.300 -0.564 1.00 0.00 O ATOM 217 ND2 ASN A 15 -12.869 0.963 0.633 1.00 0.00 N ATOM 0 H ASN A 15 -12.391 -3.482 1.747 1.00 0.00 H new ATOM 0 HA ASN A 15 -11.385 -0.752 1.448 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -13.881 -2.145 1.111 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -14.111 -0.926 2.349 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -12.892 1.719 -0.052 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -12.297 1.053 1.473 1.00 0.00 H new ATOM 224 N LYS A 16 -12.316 -2.174 4.233 1.00 0.00 N ATOM 225 CA LYS A 16 -12.348 -2.082 5.689 1.00 0.00 C ATOM 226 C LYS A 16 -11.067 -1.468 6.240 1.00 0.00 C ATOM 227 O LYS A 16 -10.390 -2.059 7.081 1.00 0.00 O ATOM 228 CB LYS A 16 -12.575 -3.467 6.303 1.00 0.00 C ATOM 229 CG LYS A 16 -11.374 -4.396 6.183 1.00 0.00 C ATOM 230 CD LYS A 16 -11.696 -5.625 5.347 1.00 0.00 C ATOM 231 CE LYS A 16 -11.029 -6.874 5.905 1.00 0.00 C ATOM 232 NZ LYS A 16 -12.027 -7.868 6.388 1.00 0.00 N ATOM 0 H LYS A 16 -12.541 -3.102 3.873 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.176 -1.428 5.962 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -12.828 -3.350 7.357 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.433 -3.933 5.818 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.541 -3.857 5.732 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.053 -4.706 7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.776 -5.772 5.316 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.367 -5.464 4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.408 -7.329 5.134 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.367 -6.596 6.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.532 -8.704 6.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.604 -7.443 7.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.643 -8.153 5.600 1.00 0.00 H new ATOM 246 N MET A 17 -10.753 -0.279 5.755 1.00 0.00 N ATOM 247 CA MET A 17 -9.558 0.447 6.181 1.00 0.00 C ATOM 248 C MET A 17 -9.388 0.396 7.693 1.00 0.00 C ATOM 249 O MET A 17 -9.878 1.262 8.419 1.00 0.00 O ATOM 250 CB MET A 17 -9.621 1.902 5.724 1.00 0.00 C ATOM 251 CG MET A 17 -11.019 2.499 5.767 1.00 0.00 C ATOM 252 SD MET A 17 -11.003 4.298 5.903 1.00 0.00 S ATOM 253 CE MET A 17 -9.726 4.717 4.721 1.00 0.00 C ATOM 0 H MET A 17 -11.313 0.212 5.058 1.00 0.00 H new ATOM 0 HA MET A 17 -8.699 -0.039 5.718 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.961 2.500 6.353 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.238 1.970 4.706 1.00 0.00 H new ATOM 0 HG2 MET A 17 -11.560 2.212 4.866 1.00 0.00 H new ATOM 0 HG3 MET A 17 -11.563 2.079 6.613 1.00 0.00 H new ATOM 0 HE1 MET A 17 -9.789 5.778 4.478 1.00 0.00 H new ATOM 0 HE2 MET A 17 -8.748 4.500 5.150 1.00 0.00 H new ATOM 0 HE3 MET A 17 -9.863 4.128 3.814 1.00 0.00 H new ATOM 263 N LEU A 18 -8.690 -0.626 8.153 1.00 0.00 N ATOM 264 CA LEU A 18 -8.439 -0.813 9.573 1.00 0.00 C ATOM 265 C LEU A 18 -7.424 -1.924 9.793 1.00 0.00 C ATOM 266 O LEU A 18 -7.655 -2.862 10.556 1.00 0.00 O ATOM 267 CB LEU A 18 -9.745 -1.125 10.306 1.00 0.00 C ATOM 268 CG LEU A 18 -10.321 -2.522 10.046 1.00 0.00 C ATOM 269 CD1 LEU A 18 -10.227 -3.380 11.299 1.00 0.00 C ATOM 270 CD2 LEU A 18 -11.764 -2.427 9.573 1.00 0.00 C ATOM 0 H LEU A 18 -8.282 -1.347 7.558 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.027 0.112 9.978 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.578 -1.012 11.377 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.490 -0.383 10.019 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.732 -2.994 9.260 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.641 -4.368 11.095 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.183 -3.478 11.595 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.790 -2.910 12.105 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.155 -3.429 9.394 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.366 -1.934 10.337 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -11.807 -1.850 8.649 1.00 0.00 H new ATOM 282 N GLY A 19 -6.299 -1.802 9.111 1.00 0.00 N ATOM 283 CA GLY A 19 -5.244 -2.792 9.225 1.00 0.00 C ATOM 284 C GLY A 19 -3.922 -2.186 9.651 1.00 0.00 C ATOM 285 O GLY A 19 -3.886 -1.278 10.480 1.00 0.00 O ATOM 0 H GLY A 19 -6.093 -1.031 8.476 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.541 -3.553 9.947 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.117 -3.295 8.266 1.00 0.00 H new ATOM 289 N ASP A 20 -2.833 -2.696 9.085 1.00 0.00 N ATOM 290 CA ASP A 20 -1.502 -2.211 9.408 1.00 0.00 C ATOM 291 C ASP A 20 -1.273 -0.809 8.868 1.00 0.00 C ATOM 292 O ASP A 20 -2.150 -0.211 8.244 1.00 0.00 O ATOM 293 CB ASP A 20 -0.449 -3.151 8.828 1.00 0.00 C ATOM 294 CG ASP A 20 -0.733 -4.607 9.142 1.00 0.00 C ATOM 295 OD1 ASP A 20 -1.153 -4.898 10.283 1.00 0.00 O ATOM 296 OD2 ASP A 20 -0.533 -5.457 8.250 1.00 0.00 O ATOM 0 H ASP A 20 -2.850 -3.449 8.397 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.417 -2.180 10.494 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.404 -3.018 7.747 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.531 -2.882 9.223 1.00 0.00 H new ATOM 301 N LEU A 21 -0.076 -0.302 9.115 1.00 0.00 N ATOM 302 CA LEU A 21 0.313 1.021 8.664 1.00 0.00 C ATOM 303 C LEU A 21 1.580 0.933 7.814 1.00 0.00 C ATOM 304 O LEU A 21 2.687 0.754 8.323 1.00 0.00 O ATOM 305 CB LEU A 21 0.487 1.953 9.874 1.00 0.00 C ATOM 306 CG LEU A 21 1.918 2.172 10.378 1.00 0.00 C ATOM 307 CD1 LEU A 21 2.650 3.168 9.491 1.00 0.00 C ATOM 308 CD2 LEU A 21 1.903 2.653 11.822 1.00 0.00 C ATOM 0 H LEU A 21 0.651 -0.796 9.633 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.470 1.443 8.034 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.065 2.925 9.618 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.106 1.555 10.697 1.00 0.00 H new ATOM 0 HG LEU A 21 2.449 1.221 10.336 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.664 3.311 9.864 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.689 2.786 8.471 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.122 4.121 9.502 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.926 2.804 12.166 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.356 3.594 11.887 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.416 1.906 12.449 1.00 0.00 H new ATOM 320 N ILE A 22 1.397 1.032 6.508 1.00 0.00 N ATOM 321 CA ILE A 22 2.500 0.946 5.568 1.00 0.00 C ATOM 322 C ILE A 22 3.100 2.324 5.294 1.00 0.00 C ATOM 323 O ILE A 22 2.422 3.343 5.419 1.00 0.00 O ATOM 324 CB ILE A 22 2.038 0.280 4.246 1.00 0.00 C ATOM 325 CG1 ILE A 22 2.935 0.643 3.082 1.00 0.00 C ATOM 326 CG2 ILE A 22 0.618 0.658 3.899 1.00 0.00 C ATOM 327 CD1 ILE A 22 2.486 1.893 2.347 1.00 0.00 C ATOM 0 H ILE A 22 0.486 1.173 6.072 1.00 0.00 H new ATOM 0 HA ILE A 22 3.276 0.326 6.016 1.00 0.00 H new ATOM 0 HB ILE A 22 2.096 -0.795 4.417 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.951 0.790 3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.965 -0.191 2.381 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.330 0.172 2.967 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.050 0.336 4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.548 1.739 3.782 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.172 2.098 1.525 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.481 1.742 1.953 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.483 2.738 3.035 1.00 0.00 H new ATOM 339 N CYS A 23 4.377 2.343 4.917 1.00 0.00 N ATOM 340 CA CYS A 23 5.068 3.591 4.619 1.00 0.00 C ATOM 341 C CYS A 23 5.429 3.642 3.144 1.00 0.00 C ATOM 342 O CYS A 23 6.524 3.241 2.748 1.00 0.00 O ATOM 343 CB CYS A 23 6.328 3.720 5.477 1.00 0.00 C ATOM 344 SG CYS A 23 6.612 5.395 6.139 1.00 0.00 S ATOM 0 H CYS A 23 4.952 1.507 4.811 1.00 0.00 H new ATOM 0 HA CYS A 23 4.405 4.425 4.851 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.261 3.019 6.309 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.192 3.426 4.881 1.00 0.00 H new ATOM 349 N ALA A 24 4.494 4.116 2.332 1.00 0.00 N ATOM 350 CA ALA A 24 4.709 4.193 0.898 1.00 0.00 C ATOM 351 C ALA A 24 5.540 5.411 0.516 1.00 0.00 C ATOM 352 O ALA A 24 5.318 6.515 1.014 1.00 0.00 O ATOM 353 CB ALA A 24 3.376 4.213 0.164 1.00 0.00 C ATOM 0 H ALA A 24 3.582 4.452 2.643 1.00 0.00 H new ATOM 0 HA ALA A 24 5.268 3.306 0.601 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.553 4.271 -0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.821 3.303 0.392 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.798 5.080 0.484 1.00 0.00 H new ATOM 359 N VAL A 25 6.493 5.195 -0.380 1.00 0.00 N ATOM 360 CA VAL A 25 7.369 6.261 -0.855 1.00 0.00 C ATOM 361 C VAL A 25 7.413 6.278 -2.378 1.00 0.00 C ATOM 362 O VAL A 25 7.506 5.227 -3.018 1.00 0.00 O ATOM 363 CB VAL A 25 8.803 6.102 -0.316 1.00 0.00 C ATOM 364 CG1 VAL A 25 9.585 7.395 -0.494 1.00 0.00 C ATOM 365 CG2 VAL A 25 8.786 5.676 1.145 1.00 0.00 C ATOM 0 H VAL A 25 6.681 4.283 -0.797 1.00 0.00 H new ATOM 0 HA VAL A 25 6.958 7.200 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 25 9.301 5.320 -0.889 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.596 7.265 -0.108 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.631 7.650 -1.553 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.089 8.198 0.051 1.00 0.00 H new ATOM 0 HG21 VAL A 25 9.809 5.570 1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.269 6.431 1.738 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.267 4.722 1.240 1.00 0.00 H new ATOM 375 N ILE A 26 7.337 7.473 -2.954 1.00 0.00 N ATOM 376 CA ILE A 26 7.364 7.616 -4.406 1.00 0.00 C ATOM 377 C ILE A 26 8.277 8.757 -4.846 1.00 0.00 C ATOM 378 O ILE A 26 7.835 9.891 -5.027 1.00 0.00 O ATOM 379 CB ILE A 26 5.955 7.851 -4.997 1.00 0.00 C ATOM 380 CG1 ILE A 26 4.973 8.313 -3.911 1.00 0.00 C ATOM 381 CG2 ILE A 26 5.449 6.591 -5.690 1.00 0.00 C ATOM 382 CD1 ILE A 26 4.523 7.210 -2.975 1.00 0.00 C ATOM 0 H ILE A 26 7.257 8.352 -2.442 1.00 0.00 H new ATOM 0 HA ILE A 26 7.754 6.673 -4.788 1.00 0.00 H new ATOM 0 HB ILE A 26 6.025 8.645 -5.741 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.442 9.104 -3.325 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.096 8.748 -4.390 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.456 6.775 -6.100 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.130 6.321 -6.497 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.398 5.775 -4.969 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.832 7.618 -2.238 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.024 6.428 -3.547 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.390 6.789 -2.465 1.00 0.00 H new ATOM 394 N GLY A 27 9.553 8.439 -5.018 1.00 0.00 N ATOM 395 CA GLY A 27 10.535 9.420 -5.444 1.00 0.00 C ATOM 396 C GLY A 27 10.833 10.439 -4.371 1.00 0.00 C ATOM 397 O GLY A 27 11.977 10.594 -3.942 1.00 0.00 O ATOM 0 H GLY A 27 9.931 7.504 -4.867 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.457 8.910 -5.723 1.00 0.00 H new ATOM 0 HA3 GLY A 27 10.171 9.931 -6.335 1.00 0.00 H new ATOM 401 N ASP A 28 9.794 11.128 -3.935 1.00 0.00 N ATOM 402 CA ASP A 28 9.920 12.140 -2.900 1.00 0.00 C ATOM 403 C ASP A 28 8.598 12.314 -2.162 1.00 0.00 C ATOM 404 O ASP A 28 8.336 13.366 -1.580 1.00 0.00 O ATOM 405 CB ASP A 28 10.360 13.473 -3.509 1.00 0.00 C ATOM 406 CG ASP A 28 10.646 14.525 -2.455 1.00 0.00 C ATOM 407 OD1 ASP A 28 11.018 14.147 -1.324 1.00 0.00 O ATOM 408 OD2 ASP A 28 10.495 15.727 -2.760 1.00 0.00 O ATOM 0 H ASP A 28 8.844 11.004 -4.285 1.00 0.00 H new ATOM 0 HA ASP A 28 10.678 11.812 -2.188 1.00 0.00 H new ATOM 0 HB2 ASP A 28 11.254 13.316 -4.113 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.582 13.837 -4.180 1.00 0.00 H new ATOM 413 N ALA A 29 7.765 11.275 -2.188 1.00 0.00 N ATOM 414 CA ALA A 29 6.474 11.327 -1.516 1.00 0.00 C ATOM 415 C ALA A 29 6.313 10.155 -0.558 1.00 0.00 C ATOM 416 O ALA A 29 5.629 9.179 -0.861 1.00 0.00 O ATOM 417 CB ALA A 29 5.345 11.346 -2.536 1.00 0.00 C ATOM 0 H ALA A 29 7.961 10.395 -2.664 1.00 0.00 H new ATOM 0 HA ALA A 29 6.429 12.247 -0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.387 11.385 -2.018 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.447 12.223 -3.176 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.391 10.444 -3.146 1.00 0.00 H new ATOM 423 N LYS A 30 6.953 10.259 0.602 1.00 0.00 N ATOM 424 CA LYS A 30 6.887 9.209 1.610 1.00 0.00 C ATOM 425 C LYS A 30 5.765 9.487 2.607 1.00 0.00 C ATOM 426 O LYS A 30 5.916 10.305 3.514 1.00 0.00 O ATOM 427 CB LYS A 30 8.228 9.101 2.342 1.00 0.00 C ATOM 428 CG LYS A 30 8.227 8.097 3.485 1.00 0.00 C ATOM 429 CD LYS A 30 9.504 8.189 4.307 1.00 0.00 C ATOM 430 CE LYS A 30 10.714 7.717 3.515 1.00 0.00 C ATOM 431 NZ LYS A 30 11.937 8.501 3.847 1.00 0.00 N ATOM 0 H LYS A 30 7.524 11.062 0.867 1.00 0.00 H new ATOM 0 HA LYS A 30 6.676 8.263 1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.000 8.821 1.626 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.497 10.082 2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.365 8.276 4.128 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.122 7.088 3.085 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.658 9.219 4.628 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.401 7.586 5.209 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.893 6.662 3.720 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.506 7.804 2.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.739 8.148 3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.776 9.505 3.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.151 8.398 4.860 1.00 0.00 H new ATOM 445 N GLU A 31 4.638 8.801 2.433 1.00 0.00 N ATOM 446 CA GLU A 31 3.492 8.978 3.318 1.00 0.00 C ATOM 447 C GLU A 31 3.001 7.637 3.850 1.00 0.00 C ATOM 448 O GLU A 31 3.418 6.578 3.379 1.00 0.00 O ATOM 449 CB GLU A 31 2.357 9.694 2.582 1.00 0.00 C ATOM 450 CG GLU A 31 2.822 10.884 1.759 1.00 0.00 C ATOM 451 CD GLU A 31 1.761 11.372 0.792 1.00 0.00 C ATOM 452 OE1 GLU A 31 0.994 10.531 0.278 1.00 0.00 O ATOM 453 OE2 GLU A 31 1.699 12.595 0.548 1.00 0.00 O ATOM 0 H GLU A 31 4.495 8.119 1.688 1.00 0.00 H new ATOM 0 HA GLU A 31 3.810 9.588 4.163 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.855 8.983 1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.619 10.032 3.310 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.101 11.698 2.428 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.718 10.609 1.202 1.00 0.00 H new ATOM 460 N GLU A 32 2.107 7.688 4.834 1.00 0.00 N ATOM 461 CA GLU A 32 1.555 6.477 5.429 1.00 0.00 C ATOM 462 C GLU A 32 0.252 6.086 4.752 1.00 0.00 C ATOM 463 O GLU A 32 -0.444 6.930 4.187 1.00 0.00 O ATOM 464 CB GLU A 32 1.302 6.675 6.922 1.00 0.00 C ATOM 465 CG GLU A 32 1.375 5.390 7.726 1.00 0.00 C ATOM 466 CD GLU A 32 0.006 4.801 8.006 1.00 0.00 C ATOM 467 OE1 GLU A 32 -0.633 5.226 8.991 1.00 0.00 O ATOM 468 OE2 GLU A 32 -0.426 3.914 7.239 1.00 0.00 O ATOM 0 H GLU A 32 1.750 8.555 5.235 1.00 0.00 H new ATOM 0 HA GLU A 32 2.285 5.680 5.289 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.033 7.382 7.315 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.318 7.124 7.059 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.977 4.660 7.185 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.883 5.585 8.670 1.00 0.00 H new ATOM 475 N HIS A 33 -0.077 4.805 4.822 1.00 0.00 N ATOM 476 CA HIS A 33 -1.306 4.305 4.225 1.00 0.00 C ATOM 477 C HIS A 33 -1.829 3.097 4.992 1.00 0.00 C ATOM 478 O HIS A 33 -1.120 2.116 5.185 1.00 0.00 O ATOM 479 CB HIS A 33 -1.074 3.941 2.758 1.00 0.00 C ATOM 480 CG HIS A 33 -1.926 4.725 1.808 1.00 0.00 C ATOM 481 ND1 HIS A 33 -3.194 4.333 1.434 1.00 0.00 N ATOM 482 CD2 HIS A 33 -1.686 5.888 1.156 1.00 0.00 C ATOM 483 CE1 HIS A 33 -3.696 5.218 0.591 1.00 0.00 C ATOM 484 NE2 HIS A 33 -2.802 6.171 0.407 1.00 0.00 N ATOM 0 H HIS A 33 0.489 4.094 5.285 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.056 5.094 4.277 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.025 4.104 2.513 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.272 2.878 2.619 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.786 6.482 1.214 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.672 5.170 0.131 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -2.921 6.986 -0.194 1.00 0.00 H new ATOM 493 N ARG A 34 -3.074 3.176 5.434 1.00 0.00 N ATOM 494 CA ARG A 34 -3.678 2.079 6.180 1.00 0.00 C ATOM 495 C ARG A 34 -4.154 0.972 5.244 1.00 0.00 C ATOM 496 O ARG A 34 -3.798 -0.193 5.421 1.00 0.00 O ATOM 497 CB ARG A 34 -4.851 2.577 7.020 1.00 0.00 C ATOM 498 CG ARG A 34 -4.523 3.793 7.870 1.00 0.00 C ATOM 499 CD ARG A 34 -3.308 3.549 8.753 1.00 0.00 C ATOM 500 NE ARG A 34 -3.540 2.487 9.731 1.00 0.00 N ATOM 501 CZ ARG A 34 -2.859 2.364 10.870 1.00 0.00 C ATOM 502 NH1 ARG A 34 -1.899 3.230 11.176 1.00 0.00 N ATOM 503 NH2 ARG A 34 -3.138 1.373 11.705 1.00 0.00 N ATOM 0 H ARG A 34 -3.684 3.981 5.292 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.912 1.673 6.841 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -5.682 2.821 6.358 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.188 1.770 7.671 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.337 4.650 7.223 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -5.381 4.044 8.493 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.454 3.285 8.129 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.049 4.470 9.274 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.266 1.800 9.530 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.679 3.995 10.538 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.382 3.130 12.049 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.874 0.705 11.476 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.617 1.279 12.577 1.00 0.00 H new ATOM 517 N ASN A 35 -4.962 1.335 4.250 1.00 0.00 N ATOM 518 CA ASN A 35 -5.473 0.352 3.302 1.00 0.00 C ATOM 519 C ASN A 35 -4.431 0.015 2.242 1.00 0.00 C ATOM 520 O ASN A 35 -4.609 0.290 1.050 1.00 0.00 O ATOM 521 CB ASN A 35 -6.772 0.837 2.648 1.00 0.00 C ATOM 522 CG ASN A 35 -7.930 -0.108 2.918 1.00 0.00 C ATOM 523 OD1 ASN A 35 -7.738 -1.318 3.043 1.00 0.00 O ATOM 524 ND2 ASN A 35 -9.139 0.433 3.008 1.00 0.00 N ATOM 0 H ASN A 35 -5.273 2.292 4.082 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.694 -0.558 3.860 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.019 1.830 3.024 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.624 0.931 1.572 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.950 -0.159 3.187 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.256 1.440 2.898 1.00 0.00 H new ATOM 531 N MET A 36 -3.344 -0.602 2.691 1.00 0.00 N ATOM 532 CA MET A 36 -2.264 -1.008 1.807 1.00 0.00 C ATOM 533 C MET A 36 -2.812 -1.730 0.574 1.00 0.00 C ATOM 534 O MET A 36 -2.177 -1.746 -0.479 1.00 0.00 O ATOM 535 CB MET A 36 -1.294 -1.912 2.572 1.00 0.00 C ATOM 536 CG MET A 36 -0.249 -2.585 1.696 1.00 0.00 C ATOM 537 SD MET A 36 -0.781 -4.202 1.097 1.00 0.00 S ATOM 538 CE MET A 36 -1.129 -5.040 2.643 1.00 0.00 C ATOM 0 H MET A 36 -3.189 -0.833 3.672 1.00 0.00 H new ATOM 0 HA MET A 36 -1.734 -0.120 1.464 1.00 0.00 H new ATOM 0 HB2 MET A 36 -0.787 -1.320 3.334 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.865 -2.680 3.093 1.00 0.00 H new ATOM 0 HG2 MET A 36 -0.026 -1.942 0.845 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.676 -2.698 2.262 1.00 0.00 H new ATOM 0 HE1 MET A 36 -0.880 -6.097 2.548 1.00 0.00 H new ATOM 0 HE2 MET A 36 -0.531 -4.597 3.440 1.00 0.00 H new ATOM 0 HE3 MET A 36 -2.187 -4.936 2.883 1.00 0.00 H new ATOM 548 N CYS A 37 -4.003 -2.317 0.709 1.00 0.00 N ATOM 549 CA CYS A 37 -4.633 -3.023 -0.401 1.00 0.00 C ATOM 550 C CYS A 37 -4.850 -2.078 -1.577 1.00 0.00 C ATOM 551 O CYS A 37 -4.221 -2.216 -2.624 1.00 0.00 O ATOM 552 CB CYS A 37 -5.971 -3.631 0.034 1.00 0.00 C ATOM 553 SG CYS A 37 -5.827 -5.242 0.875 1.00 0.00 S ATOM 0 H CYS A 37 -4.546 -2.316 1.573 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.968 -3.829 -0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.475 -2.931 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.606 -3.749 -0.844 1.00 0.00 H new ATOM 558 N ALA A 38 -5.740 -1.111 -1.391 1.00 0.00 N ATOM 559 CA ALA A 38 -6.038 -0.133 -2.434 1.00 0.00 C ATOM 560 C ALA A 38 -4.762 0.438 -3.026 1.00 0.00 C ATOM 561 O ALA A 38 -4.722 0.812 -4.198 1.00 0.00 O ATOM 562 CB ALA A 38 -6.916 0.982 -1.886 1.00 0.00 C ATOM 0 H ALA A 38 -6.269 -0.982 -0.528 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.581 -0.644 -3.229 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.127 1.701 -2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.852 0.561 -1.519 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.399 1.484 -1.068 1.00 0.00 H new ATOM 568 N LEU A 39 -3.720 0.495 -2.215 1.00 0.00 N ATOM 569 CA LEU A 39 -2.439 1.010 -2.669 1.00 0.00 C ATOM 570 C LEU A 39 -1.725 -0.016 -3.527 1.00 0.00 C ATOM 571 O LEU A 39 -1.170 0.309 -4.564 1.00 0.00 O ATOM 572 CB LEU A 39 -1.568 1.371 -1.474 1.00 0.00 C ATOM 573 CG LEU A 39 -1.029 2.802 -1.472 1.00 0.00 C ATOM 574 CD1 LEU A 39 -2.144 3.794 -1.744 1.00 0.00 C ATOM 575 CD2 LEU A 39 -0.343 3.110 -0.150 1.00 0.00 C ATOM 0 H LEU A 39 -3.735 0.192 -1.241 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.621 1.903 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.146 1.216 -0.563 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.724 0.682 -1.438 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.292 2.894 -2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.740 4.806 -1.738 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.587 3.586 -2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.908 3.704 -0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.035 4.132 -0.166 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.058 3.000 0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.487 2.419 -0.001 1.00 0.00 H new ATOM 587 N CYS A 40 -1.748 -1.259 -3.086 1.00 0.00 N ATOM 588 CA CYS A 40 -1.099 -2.331 -3.819 1.00 0.00 C ATOM 589 C CYS A 40 -1.735 -2.492 -5.192 1.00 0.00 C ATOM 590 O CYS A 40 -1.080 -2.898 -6.152 1.00 0.00 O ATOM 591 CB CYS A 40 -1.175 -3.642 -3.030 1.00 0.00 C ATOM 592 SG CYS A 40 -2.729 -4.576 -3.238 1.00 0.00 S ATOM 0 H CYS A 40 -2.209 -1.552 -2.224 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.048 -2.075 -3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.343 -4.279 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.041 -3.420 -1.971 1.00 0.00 H new ATOM 597 N CYS A 41 -3.022 -2.183 -5.268 1.00 0.00 N ATOM 598 CA CYS A 41 -3.766 -2.302 -6.506 1.00 0.00 C ATOM 599 C CYS A 41 -3.743 -1.013 -7.319 1.00 0.00 C ATOM 600 O CYS A 41 -3.713 -1.042 -8.549 1.00 0.00 O ATOM 601 CB CYS A 41 -5.204 -2.698 -6.185 1.00 0.00 C ATOM 602 SG CYS A 41 -6.388 -1.314 -6.073 1.00 0.00 S ATOM 0 H CYS A 41 -3.573 -1.846 -4.478 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.290 -3.070 -7.116 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.552 -3.391 -6.951 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.212 -3.239 -5.239 1.00 0.00 H new ATOM 607 N GLU A 42 -3.814 0.114 -6.623 1.00 0.00 N ATOM 608 CA GLU A 42 -3.861 1.415 -7.293 1.00 0.00 C ATOM 609 C GLU A 42 -2.695 2.335 -6.931 1.00 0.00 C ATOM 610 O GLU A 42 -2.867 3.553 -6.864 1.00 0.00 O ATOM 611 CB GLU A 42 -5.179 2.114 -6.958 1.00 0.00 C ATOM 612 CG GLU A 42 -5.423 3.372 -7.775 1.00 0.00 C ATOM 613 CD GLU A 42 -5.739 4.577 -6.913 1.00 0.00 C ATOM 614 OE1 GLU A 42 -6.436 4.410 -5.890 1.00 0.00 O ATOM 615 OE2 GLU A 42 -5.290 5.690 -7.260 1.00 0.00 O ATOM 0 H GLU A 42 -3.840 0.159 -5.604 1.00 0.00 H new ATOM 0 HA GLU A 42 -3.782 1.216 -8.362 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.002 1.418 -7.122 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.186 2.371 -5.899 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.541 3.584 -8.380 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.248 3.198 -8.465 1.00 0.00 H new ATOM 622 N HIS A 43 -1.511 1.778 -6.710 1.00 0.00 N ATOM 623 CA HIS A 43 -0.355 2.616 -6.374 1.00 0.00 C ATOM 624 C HIS A 43 0.243 3.253 -7.623 1.00 0.00 C ATOM 625 O HIS A 43 -0.065 2.855 -8.747 1.00 0.00 O ATOM 626 CB HIS A 43 0.729 1.834 -5.635 1.00 0.00 C ATOM 627 CG HIS A 43 0.935 0.443 -6.136 1.00 0.00 C ATOM 628 ND1 HIS A 43 0.906 0.101 -7.471 1.00 0.00 N ATOM 629 CD2 HIS A 43 1.180 -0.697 -5.461 1.00 0.00 C ATOM 630 CE1 HIS A 43 1.123 -1.197 -7.594 1.00 0.00 C ATOM 631 NE2 HIS A 43 1.294 -1.705 -6.387 1.00 0.00 N ATOM 0 H HIS A 43 -1.322 0.777 -6.754 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.724 3.398 -5.710 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.670 2.379 -5.713 1.00 0.00 H new ATOM 0 HB3 HIS A 43 0.472 1.792 -4.577 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.270 -0.799 -4.390 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.155 -1.748 -8.522 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.480 -2.686 -6.177 1.00 0.00 H new ATOM 640 N PRO A 44 1.109 4.264 -7.435 1.00 0.00 N ATOM 641 CA PRO A 44 1.759 4.976 -8.540 1.00 0.00 C ATOM 642 C PRO A 44 2.779 4.111 -9.275 1.00 0.00 C ATOM 643 O PRO A 44 3.957 4.085 -8.919 1.00 0.00 O ATOM 644 CB PRO A 44 2.459 6.162 -7.852 1.00 0.00 C ATOM 645 CG PRO A 44 1.901 6.209 -6.468 1.00 0.00 C ATOM 646 CD PRO A 44 1.519 4.799 -6.130 1.00 0.00 C ATOM 0 HA PRO A 44 1.039 5.275 -9.302 1.00 0.00 H new ATOM 0 HB2 PRO A 44 3.540 6.023 -7.834 1.00 0.00 H new ATOM 0 HB3 PRO A 44 2.266 7.093 -8.384 1.00 0.00 H new ATOM 0 HG2 PRO A 44 2.638 6.594 -5.763 1.00 0.00 H new ATOM 0 HG3 PRO A 44 1.036 6.871 -6.418 1.00 0.00 H new ATOM 0 HD2 PRO A 44 2.355 4.242 -5.706 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.709 4.761 -5.402 1.00 0.00 H new ATOM 654 N GLY A 45 2.318 3.407 -10.306 1.00 0.00 N ATOM 655 CA GLY A 45 3.201 2.554 -11.083 1.00 0.00 C ATOM 656 C GLY A 45 4.055 1.640 -10.224 1.00 0.00 C ATOM 657 O GLY A 45 5.262 1.526 -10.437 1.00 0.00 O ATOM 0 H GLY A 45 1.347 3.412 -10.617 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.604 1.948 -11.765 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.851 3.178 -11.697 1.00 0.00 H new ATOM 661 N GLY A 46 3.428 0.987 -9.253 1.00 0.00 N ATOM 662 CA GLY A 46 4.153 0.083 -8.379 1.00 0.00 C ATOM 663 C GLY A 46 5.258 0.778 -7.608 1.00 0.00 C ATOM 664 O GLY A 46 6.435 0.450 -7.763 1.00 0.00 O ATOM 0 H GLY A 46 2.431 1.067 -9.055 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.456 -0.373 -7.676 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.582 -0.724 -8.973 1.00 0.00 H new ATOM 668 N PHE A 47 4.876 1.732 -6.768 1.00 0.00 N ATOM 669 CA PHE A 47 5.834 2.473 -5.957 1.00 0.00 C ATOM 670 C PHE A 47 6.559 1.529 -4.989 1.00 0.00 C ATOM 671 O PHE A 47 6.755 0.355 -5.302 1.00 0.00 O ATOM 672 CB PHE A 47 5.109 3.589 -5.198 1.00 0.00 C ATOM 673 CG PHE A 47 4.028 3.108 -4.265 1.00 0.00 C ATOM 674 CD1 PHE A 47 3.700 1.759 -4.169 1.00 0.00 C ATOM 675 CD2 PHE A 47 3.335 4.014 -3.480 1.00 0.00 C ATOM 676 CE1 PHE A 47 2.707 1.335 -3.312 1.00 0.00 C ATOM 677 CE2 PHE A 47 2.340 3.591 -2.623 1.00 0.00 C ATOM 678 CZ PHE A 47 2.028 2.251 -2.538 1.00 0.00 C ATOM 0 H PHE A 47 3.905 2.012 -6.630 1.00 0.00 H new ATOM 0 HA PHE A 47 6.584 2.924 -6.607 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.842 4.156 -4.624 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.669 4.276 -5.920 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.229 1.036 -4.772 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.576 5.065 -3.539 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.461 0.285 -3.247 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.806 4.309 -2.019 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.251 1.919 -1.865 1.00 0.00 H new ATOM 688 N GLU A 48 6.961 2.031 -3.820 1.00 0.00 N ATOM 689 CA GLU A 48 7.661 1.198 -2.847 1.00 0.00 C ATOM 690 C GLU A 48 7.210 1.488 -1.420 1.00 0.00 C ATOM 691 O GLU A 48 7.545 2.528 -0.853 1.00 0.00 O ATOM 692 CB GLU A 48 9.173 1.411 -2.948 1.00 0.00 C ATOM 693 CG GLU A 48 9.572 2.833 -3.312 1.00 0.00 C ATOM 694 CD GLU A 48 11.038 2.951 -3.680 1.00 0.00 C ATOM 695 OE1 GLU A 48 11.813 2.034 -3.336 1.00 0.00 O ATOM 696 OE2 GLU A 48 11.411 3.961 -4.312 1.00 0.00 O ATOM 0 H GLU A 48 6.815 2.998 -3.529 1.00 0.00 H new ATOM 0 HA GLU A 48 7.416 0.162 -3.081 1.00 0.00 H new ATOM 0 HB2 GLU A 48 9.632 1.148 -1.995 1.00 0.00 H new ATOM 0 HB3 GLU A 48 9.577 0.728 -3.695 1.00 0.00 H new ATOM 0 HG2 GLU A 48 8.963 3.175 -4.149 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.358 3.493 -2.471 1.00 0.00 H new ATOM 703 N TYR A 49 6.480 0.548 -0.830 1.00 0.00 N ATOM 704 CA TYR A 49 6.024 0.694 0.544 1.00 0.00 C ATOM 705 C TYR A 49 6.712 -0.294 1.452 1.00 0.00 C ATOM 706 O TYR A 49 7.231 -1.319 1.012 1.00 0.00 O ATOM 707 CB TYR A 49 4.525 0.538 0.685 1.00 0.00 C ATOM 708 CG TYR A 49 3.915 -0.733 0.146 1.00 0.00 C ATOM 709 CD1 TYR A 49 4.335 -1.982 0.585 1.00 0.00 C ATOM 710 CD2 TYR A 49 2.872 -0.674 -0.765 1.00 0.00 C ATOM 711 CE1 TYR A 49 3.730 -3.135 0.129 1.00 0.00 C ATOM 712 CE2 TYR A 49 2.269 -1.820 -1.234 1.00 0.00 C ATOM 713 CZ TYR A 49 2.698 -3.047 -0.783 1.00 0.00 C ATOM 714 OH TYR A 49 2.079 -4.187 -1.229 1.00 0.00 O ATOM 0 H TYR A 49 6.193 -0.320 -1.282 1.00 0.00 H new ATOM 0 HA TYR A 49 6.285 1.710 0.839 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.275 0.612 1.743 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.048 1.381 0.185 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.147 -2.052 1.294 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.526 0.288 -1.113 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.062 -4.100 0.483 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.464 -1.756 -1.951 1.00 0.00 H new ATOM 0 HH TYR A 49 1.757 -4.706 -0.462 1.00 0.00 H new ATOM 724 N SER A 50 6.694 0.029 2.727 1.00 0.00 N ATOM 725 CA SER A 50 7.297 -0.819 3.738 1.00 0.00 C ATOM 726 C SER A 50 6.363 -0.941 4.925 1.00 0.00 C ATOM 727 O SER A 50 6.332 -0.076 5.800 1.00 0.00 O ATOM 728 CB SER A 50 8.644 -0.264 4.180 1.00 0.00 C ATOM 729 OG SER A 50 8.585 1.140 4.368 1.00 0.00 O ATOM 0 H SER A 50 6.265 0.879 3.092 1.00 0.00 H new ATOM 0 HA SER A 50 7.464 -1.807 3.309 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.951 -0.745 5.109 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.401 -0.502 3.432 1.00 0.00 H new ATOM 0 HG SER A 50 7.820 1.362 4.939 1.00 0.00 H new ATOM 735 N ASN A 51 5.588 -2.013 4.937 1.00 0.00 N ATOM 736 CA ASN A 51 4.632 -2.241 6.005 1.00 0.00 C ATOM 737 C ASN A 51 5.291 -2.161 7.371 1.00 0.00 C ATOM 738 O ASN A 51 6.329 -2.773 7.619 1.00 0.00 O ATOM 739 CB ASN A 51 3.943 -3.588 5.849 1.00 0.00 C ATOM 740 CG ASN A 51 3.325 -3.773 4.477 1.00 0.00 C ATOM 741 OD1 ASN A 51 4.029 -3.894 3.476 1.00 0.00 O ATOM 742 ND2 ASN A 51 1.998 -3.793 4.426 1.00 0.00 N ATOM 0 H ASN A 51 5.603 -2.738 4.219 1.00 0.00 H new ATOM 0 HA ASN A 51 3.884 -1.451 5.934 1.00 0.00 H new ATOM 0 HB2 ASN A 51 4.666 -4.384 6.028 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.167 -3.685 6.609 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.524 -3.912 3.531 1.00 0.00 H new ATOM 0 HD22 ASN A 51 1.453 -3.689 5.282 1.00 0.00 H new ATOM 749 N GLY A 52 4.666 -1.398 8.247 1.00 0.00 N ATOM 750 CA GLY A 52 5.180 -1.230 9.596 1.00 0.00 C ATOM 751 C GLY A 52 5.157 0.216 10.058 1.00 0.00 C ATOM 752 O GLY A 52 5.040 1.127 9.240 1.00 0.00 O ATOM 0 H GLY A 52 3.806 -0.886 8.052 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.589 -1.836 10.283 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.203 -1.604 9.640 1.00 0.00 H new ATOM 756 N PRO A 53 5.274 0.457 11.376 1.00 0.00 N ATOM 757 CA PRO A 53 5.268 1.814 11.938 1.00 0.00 C ATOM 758 C PRO A 53 6.480 2.627 11.497 1.00 0.00 C ATOM 759 O PRO A 53 7.562 2.511 12.073 1.00 0.00 O ATOM 760 CB PRO A 53 5.301 1.581 13.452 1.00 0.00 C ATOM 761 CG PRO A 53 5.876 0.217 13.618 1.00 0.00 C ATOM 762 CD PRO A 53 5.423 -0.571 12.421 1.00 0.00 C ATOM 0 HA PRO A 53 4.402 2.386 11.604 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.912 2.331 13.954 1.00 0.00 H new ATOM 0 HB3 PRO A 53 4.302 1.644 13.883 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.964 0.256 13.671 1.00 0.00 H new ATOM 0 HG3 PRO A 53 5.528 -0.243 14.543 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.153 -1.329 12.138 1.00 0.00 H new ATOM 0 HD3 PRO A 53 4.483 -1.089 12.612 1.00 0.00 H new ATOM 770 N CYS A 54 6.289 3.445 10.469 1.00 0.00 N ATOM 771 CA CYS A 54 7.364 4.278 9.940 1.00 0.00 C ATOM 772 C CYS A 54 6.979 5.757 9.982 1.00 0.00 C ATOM 773 O CYS A 54 7.838 6.625 10.131 1.00 0.00 O ATOM 774 CB CYS A 54 7.700 3.835 8.507 1.00 0.00 C ATOM 775 SG CYS A 54 8.211 5.171 7.371 1.00 0.00 S ATOM 0 H CYS A 54 5.398 3.550 9.984 1.00 0.00 H new ATOM 0 HA CYS A 54 8.249 4.153 10.564 1.00 0.00 H new ATOM 0 HB2 CYS A 54 8.499 3.095 8.552 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.827 3.337 8.085 1.00 0.00 H new ATOM 780 N GLU A 55 5.684 6.038 9.852 1.00 0.00 N ATOM 781 CA GLU A 55 5.193 7.412 9.876 1.00 0.00 C ATOM 782 C GLU A 55 5.653 8.136 11.138 1.00 0.00 C ATOM 783 O GLU A 55 5.818 7.464 12.179 1.00 0.00 O ATOM 784 CB GLU A 55 3.664 7.429 9.791 1.00 0.00 C ATOM 785 CG GLU A 55 2.977 6.846 11.016 1.00 0.00 C ATOM 786 CD GLU A 55 1.504 7.201 11.083 1.00 0.00 C ATOM 787 OE1 GLU A 55 1.188 8.363 11.415 1.00 0.00 O ATOM 788 OE2 GLU A 55 0.668 6.317 10.805 1.00 0.00 O ATOM 789 OXT GLU A 55 5.846 9.368 11.075 1.00 0.00 O ATOM 0 H GLU A 55 4.957 5.333 9.729 1.00 0.00 H new ATOM 0 HA GLU A 55 5.605 7.934 9.012 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.328 8.457 9.652 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.352 6.869 8.909 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.085 5.761 11.007 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.476 7.209 11.915 1.00 0.00 H new