USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 341 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 22:sc= 0.349 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 80:sc= 0.259 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.0037) USER MOD Single : A 25 GLN : amide:sc= -1.07 K(o=-1.1,f=-0.3) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.296 K(o=-0.3,f=-2.4!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot -117:sc= -5.85! USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.069 11.209 -23.632 1.00 0.00 N ATOM 2 CA GLY A 1 1.422 10.807 -23.047 1.00 0.00 C ATOM 3 C GLY A 1 1.483 10.219 -21.679 1.00 0.00 C ATOM 4 O GLY A 1 0.890 9.194 -21.405 1.00 0.00 O ATOM 0 H1 GLY A 1 0.205 11.599 -24.586 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.549 10.374 -23.684 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.372 11.928 -23.024 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.874 10.089 -23.732 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.056 11.694 -23.050 1.00 0.00 H new ATOM 10 N GLU A 2 2.197 10.846 -20.784 1.00 0.00 N ATOM 11 CA GLU A 2 2.298 10.313 -19.402 1.00 0.00 C ATOM 12 C GLU A 2 0.905 10.261 -18.772 1.00 0.00 C ATOM 13 O GLU A 2 0.005 10.972 -19.172 1.00 0.00 O ATOM 14 CB GLU A 2 3.201 11.228 -18.575 1.00 0.00 C ATOM 15 CG GLU A 2 2.954 12.688 -18.963 1.00 0.00 C ATOM 16 CD GLU A 2 2.832 13.540 -17.698 1.00 0.00 C ATOM 17 OE1 GLU A 2 3.858 13.945 -17.178 1.00 0.00 O ATOM 18 OE2 GLU A 2 1.712 13.774 -17.272 1.00 0.00 O ATOM 0 H GLU A 2 2.716 11.708 -20.954 1.00 0.00 H new ATOM 0 HA GLU A 2 2.720 9.308 -19.426 1.00 0.00 H new ATOM 0 HB2 GLU A 2 3.003 11.086 -17.513 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.247 10.970 -18.742 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.773 13.054 -19.583 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.044 12.768 -19.557 1.00 0.00 H new ATOM 25 N THR A 3 0.721 9.425 -17.787 1.00 0.00 N ATOM 26 CA THR A 3 -0.615 9.330 -17.132 1.00 0.00 C ATOM 27 C THR A 3 -0.438 9.126 -15.632 1.00 0.00 C ATOM 28 O THR A 3 0.609 9.378 -15.072 1.00 0.00 O ATOM 29 CB THR A 3 -1.391 8.144 -17.709 1.00 0.00 C ATOM 30 OG1 THR A 3 -2.746 8.221 -17.290 1.00 0.00 O ATOM 31 CG2 THR A 3 -0.774 6.835 -17.212 1.00 0.00 C ATOM 0 H THR A 3 1.436 8.805 -17.408 1.00 0.00 H new ATOM 0 HA THR A 3 -1.166 10.252 -17.315 1.00 0.00 H new ATOM 0 HB THR A 3 -1.343 8.173 -18.798 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.960 9.145 -17.042 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.328 5.992 -17.624 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.266 6.778 -17.534 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.819 6.802 -16.123 1.00 0.00 H new ATOM 39 N ARG A 4 -1.466 8.666 -14.984 1.00 0.00 N ATOM 40 CA ARG A 4 -1.382 8.434 -13.516 1.00 0.00 C ATOM 41 C ARG A 4 -1.749 6.983 -13.203 1.00 0.00 C ATOM 42 O ARG A 4 -1.736 6.122 -14.059 1.00 0.00 O ATOM 43 CB ARG A 4 -2.350 9.377 -12.793 1.00 0.00 C ATOM 44 CG ARG A 4 -1.814 9.698 -11.392 1.00 0.00 C ATOM 45 CD ARG A 4 -2.964 9.637 -10.384 1.00 0.00 C ATOM 46 NE ARG A 4 -2.727 10.625 -9.294 1.00 0.00 N ATOM 47 CZ ARG A 4 -2.299 11.825 -9.579 1.00 0.00 C ATOM 48 NH1 ARG A 4 -2.991 12.591 -10.378 1.00 0.00 N ATOM 49 NH2 ARG A 4 -1.180 12.258 -9.068 1.00 0.00 N ATOM 0 H ARG A 4 -2.366 8.439 -15.408 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.365 8.629 -13.176 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.472 10.297 -13.365 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.335 8.915 -12.719 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.035 8.987 -11.116 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.359 10.688 -11.382 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.910 9.850 -10.883 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.043 8.633 -9.967 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.899 10.363 -8.323 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.865 12.252 -10.779 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.657 13.529 -10.601 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.638 11.659 -8.445 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.846 13.196 -9.291 1.00 0.00 H new ATOM 63 N ALA A 5 -2.071 6.720 -11.973 1.00 0.00 N ATOM 64 CA ALA A 5 -2.438 5.362 -11.545 1.00 0.00 C ATOM 65 C ALA A 5 -2.497 5.385 -10.025 1.00 0.00 C ATOM 66 O ALA A 5 -1.522 5.656 -9.356 1.00 0.00 O ATOM 67 CB ALA A 5 -1.388 4.360 -12.014 1.00 0.00 C ATOM 0 H ALA A 5 -2.094 7.417 -11.229 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.395 5.062 -11.971 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.671 3.358 -11.691 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.321 4.385 -13.102 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.420 4.620 -11.585 1.00 0.00 H new ATOM 73 N CYS A 6 -3.641 5.137 -9.480 1.00 0.00 N ATOM 74 CA CYS A 6 -3.785 5.179 -8.002 1.00 0.00 C ATOM 75 C CYS A 6 -4.575 3.962 -7.542 1.00 0.00 C ATOM 76 O CYS A 6 -4.031 3.063 -6.934 1.00 0.00 O ATOM 77 CB CYS A 6 -4.539 6.451 -7.611 1.00 0.00 C ATOM 78 SG CYS A 6 -3.990 7.002 -5.980 1.00 0.00 S ATOM 0 H CYS A 6 -4.492 4.905 -9.993 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.801 5.175 -7.532 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.361 7.233 -8.349 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.612 6.261 -7.600 1.00 0.00 H new ATOM 83 N GLY A 7 -5.837 3.885 -7.853 1.00 0.00 N ATOM 84 CA GLY A 7 -6.597 2.685 -7.444 1.00 0.00 C ATOM 85 C GLY A 7 -5.838 1.505 -8.013 1.00 0.00 C ATOM 86 O GLY A 7 -5.628 0.498 -7.365 1.00 0.00 O ATOM 0 H GLY A 7 -6.365 4.592 -8.365 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.668 2.618 -6.358 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.616 2.717 -7.829 1.00 0.00 H new ATOM 90 N ARG A 8 -5.389 1.654 -9.225 1.00 0.00 N ATOM 91 CA ARG A 8 -4.609 0.577 -9.861 1.00 0.00 C ATOM 92 C ARG A 8 -3.236 0.517 -9.206 1.00 0.00 C ATOM 93 O ARG A 8 -2.740 -0.534 -8.869 1.00 0.00 O ATOM 94 CB ARG A 8 -4.450 0.872 -11.350 1.00 0.00 C ATOM 95 CG ARG A 8 -5.806 0.748 -12.036 1.00 0.00 C ATOM 96 CD ARG A 8 -6.117 -0.729 -12.265 1.00 0.00 C ATOM 97 NE ARG A 8 -7.579 -0.963 -12.098 1.00 0.00 N ATOM 98 CZ ARG A 8 -8.150 -1.980 -12.684 1.00 0.00 C ATOM 99 NH1 ARG A 8 -7.544 -3.135 -12.725 1.00 0.00 N ATOM 100 NH2 ARG A 8 -9.326 -1.840 -13.230 1.00 0.00 N ATOM 0 H ARG A 8 -5.533 2.483 -9.801 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.123 -0.376 -9.738 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.048 1.875 -11.493 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.739 0.177 -11.796 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.582 1.205 -11.421 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.797 1.282 -12.986 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.803 -1.026 -13.265 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.557 -1.343 -11.559 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.134 -0.328 -11.525 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.624 -3.243 -12.299 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.991 -3.929 -13.183 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.798 -0.937 -13.199 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.773 -2.634 -13.688 1.00 0.00 H new ATOM 114 N LYS A 9 -2.624 1.648 -9.018 1.00 0.00 N ATOM 115 CA LYS A 9 -1.283 1.678 -8.376 1.00 0.00 C ATOM 116 C LYS A 9 -1.327 0.874 -7.081 1.00 0.00 C ATOM 117 O LYS A 9 -0.356 0.263 -6.684 1.00 0.00 O ATOM 118 CB LYS A 9 -0.928 3.120 -8.039 1.00 0.00 C ATOM 119 CG LYS A 9 0.173 3.625 -8.973 1.00 0.00 C ATOM 120 CD LYS A 9 1.499 2.952 -8.617 1.00 0.00 C ATOM 121 CE LYS A 9 1.747 3.073 -7.113 1.00 0.00 C ATOM 122 NZ LYS A 9 3.189 2.838 -6.827 1.00 0.00 N ATOM 0 H LYS A 9 -2.997 2.560 -9.283 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.543 1.254 -9.054 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.812 3.751 -8.132 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.596 3.188 -7.003 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.089 3.410 -10.009 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.269 4.707 -8.887 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.476 1.902 -8.909 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.315 3.418 -9.169 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.453 4.063 -6.764 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.136 2.350 -6.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.358 2.920 -5.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.455 1.885 -7.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.762 3.545 -7.330 1.00 0.00 H new ATOM 136 N LEU A 10 -2.443 0.890 -6.406 1.00 0.00 N ATOM 137 CA LEU A 10 -2.550 0.154 -5.127 1.00 0.00 C ATOM 138 C LEU A 10 -2.676 -1.341 -5.400 1.00 0.00 C ATOM 139 O LEU A 10 -1.975 -2.147 -4.822 1.00 0.00 O ATOM 140 CB LEU A 10 -3.786 0.657 -4.383 1.00 0.00 C ATOM 141 CG LEU A 10 -3.426 1.901 -3.561 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.173 1.624 -2.735 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.158 3.083 -4.501 1.00 0.00 C ATOM 0 H LEU A 10 -3.287 1.386 -6.692 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.659 0.321 -4.522 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.578 0.896 -5.093 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.171 -0.125 -3.728 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.257 2.143 -2.898 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.919 2.509 -2.152 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.359 0.787 -2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.346 1.378 -3.400 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.903 3.965 -3.913 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.330 2.838 -5.166 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.051 3.287 -5.092 1.00 0.00 H new ATOM 155 N ILE A 11 -3.555 -1.723 -6.277 1.00 0.00 N ATOM 156 CA ILE A 11 -3.708 -3.165 -6.581 1.00 0.00 C ATOM 157 C ILE A 11 -2.592 -3.592 -7.532 1.00 0.00 C ATOM 158 O ILE A 11 -2.341 -4.764 -7.725 1.00 0.00 O ATOM 159 CB ILE A 11 -5.056 -3.388 -7.254 1.00 0.00 C ATOM 160 CG1 ILE A 11 -5.157 -4.838 -7.717 1.00 0.00 C ATOM 161 CG2 ILE A 11 -5.164 -2.462 -8.462 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.832 -5.773 -6.549 1.00 0.00 C ATOM 0 H ILE A 11 -4.173 -1.099 -6.796 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.653 -3.750 -5.663 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.861 -3.176 -6.551 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.160 -5.042 -8.091 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.467 -5.016 -8.542 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.126 -2.613 -8.952 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.083 -1.426 -8.134 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.360 -2.685 -9.164 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.905 -6.809 -6.881 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.820 -5.575 -6.195 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.540 -5.602 -5.738 1.00 0.00 H new ATOM 174 N SER A 12 -1.923 -2.645 -8.132 1.00 0.00 N ATOM 175 CA SER A 12 -0.829 -2.992 -9.077 1.00 0.00 C ATOM 176 C SER A 12 0.447 -3.280 -8.290 1.00 0.00 C ATOM 177 O SER A 12 1.035 -4.336 -8.405 1.00 0.00 O ATOM 178 CB SER A 12 -0.585 -1.821 -10.027 1.00 0.00 C ATOM 179 OG SER A 12 -1.553 -1.849 -11.067 1.00 0.00 O ATOM 0 H SER A 12 -2.089 -1.646 -8.007 1.00 0.00 H new ATOM 0 HA SER A 12 -1.111 -3.874 -9.652 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.646 -0.878 -9.483 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.419 -1.882 -10.447 1.00 0.00 H new ATOM 0 HG SER A 12 -2.396 -1.470 -10.740 1.00 0.00 H new ATOM 185 N LEU A 13 0.887 -2.349 -7.492 1.00 0.00 N ATOM 186 CA LEU A 13 2.121 -2.580 -6.710 1.00 0.00 C ATOM 187 C LEU A 13 1.914 -3.774 -5.774 1.00 0.00 C ATOM 188 O LEU A 13 2.813 -4.561 -5.561 1.00 0.00 O ATOM 189 CB LEU A 13 2.473 -1.303 -5.928 1.00 0.00 C ATOM 190 CG LEU A 13 1.875 -1.329 -4.518 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.500 -0.211 -3.682 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.364 -1.114 -4.599 1.00 0.00 C ATOM 0 H LEU A 13 0.443 -1.441 -7.351 1.00 0.00 H new ATOM 0 HA LEU A 13 2.953 -2.812 -7.374 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.556 -1.201 -5.864 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.102 -0.431 -6.466 1.00 0.00 H new ATOM 0 HG LEU A 13 2.081 -2.294 -4.054 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.076 -0.227 -2.678 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.578 -0.360 -3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.292 0.752 -4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.060 -1.133 -3.595 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.158 -0.149 -5.062 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.085 -1.907 -5.198 1.00 0.00 H new ATOM 204 N VAL A 14 0.740 -3.924 -5.218 1.00 0.00 N ATOM 205 CA VAL A 14 0.511 -5.080 -4.307 1.00 0.00 C ATOM 206 C VAL A 14 0.447 -6.363 -5.112 1.00 0.00 C ATOM 207 O VAL A 14 0.946 -7.383 -4.691 1.00 0.00 O ATOM 208 CB VAL A 14 -0.790 -4.920 -3.534 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.684 -3.721 -2.607 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.941 -4.723 -4.505 1.00 0.00 C ATOM 0 H VAL A 14 -0.059 -3.305 -5.354 1.00 0.00 H new ATOM 0 HA VAL A 14 1.339 -5.119 -3.600 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.974 -5.817 -2.942 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.616 -3.606 -2.053 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.138 -3.874 -1.907 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.498 -2.822 -3.195 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.871 -4.609 -3.948 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.764 -3.829 -5.103 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.015 -5.590 -5.162 1.00 0.00 H new ATOM 220 N MET A 15 -0.157 -6.342 -6.267 1.00 0.00 N ATOM 221 CA MET A 15 -0.223 -7.586 -7.056 1.00 0.00 C ATOM 222 C MET A 15 1.164 -8.222 -7.078 1.00 0.00 C ATOM 223 O MET A 15 1.310 -9.425 -7.185 1.00 0.00 O ATOM 224 CB MET A 15 -0.704 -7.270 -8.473 1.00 0.00 C ATOM 225 CG MET A 15 0.436 -6.664 -9.291 1.00 0.00 C ATOM 226 SD MET A 15 1.002 -7.865 -10.521 1.00 0.00 S ATOM 227 CE MET A 15 -0.210 -7.463 -11.804 1.00 0.00 C ATOM 0 H MET A 15 -0.600 -5.525 -6.688 1.00 0.00 H new ATOM 0 HA MET A 15 -0.929 -8.285 -6.608 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.064 -8.179 -8.954 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.543 -6.576 -8.434 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.099 -5.753 -9.785 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.260 -6.384 -8.635 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.043 -8.098 -12.674 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.216 -7.631 -11.420 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.102 -6.417 -12.092 1.00 0.00 H new ATOM 237 N ALA A 16 2.181 -7.417 -6.942 1.00 0.00 N ATOM 238 CA ALA A 16 3.566 -7.955 -6.923 1.00 0.00 C ATOM 239 C ALA A 16 4.000 -8.172 -5.471 1.00 0.00 C ATOM 240 O ALA A 16 4.870 -8.972 -5.189 1.00 0.00 O ATOM 241 CB ALA A 16 4.510 -6.956 -7.596 1.00 0.00 C ATOM 0 H ALA A 16 2.110 -6.404 -6.843 1.00 0.00 H new ATOM 0 HA ALA A 16 3.600 -8.902 -7.461 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.526 -7.350 -7.582 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.196 -6.797 -8.628 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.481 -6.009 -7.058 1.00 0.00 H new ATOM 247 N VAL A 17 3.401 -7.468 -4.543 1.00 0.00 N ATOM 248 CA VAL A 17 3.789 -7.646 -3.117 1.00 0.00 C ATOM 249 C VAL A 17 2.892 -8.714 -2.489 1.00 0.00 C ATOM 250 O VAL A 17 3.330 -9.527 -1.701 1.00 0.00 O ATOM 251 CB VAL A 17 3.662 -6.310 -2.368 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.918 -5.151 -3.335 1.00 0.00 C ATOM 253 CG2 VAL A 17 2.265 -6.155 -1.761 1.00 0.00 C ATOM 0 H VAL A 17 2.665 -6.783 -4.713 1.00 0.00 H new ATOM 0 HA VAL A 17 4.827 -7.971 -3.050 1.00 0.00 H new ATOM 0 HB VAL A 17 4.399 -6.298 -1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.827 -4.205 -2.801 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.922 -5.239 -3.750 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.187 -5.183 -4.143 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.200 -5.202 -1.236 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.518 -6.184 -2.554 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.081 -6.969 -1.059 1.00 0.00 H new ATOM 263 N CYS A 18 1.642 -8.725 -2.855 1.00 0.00 N ATOM 264 CA CYS A 18 0.713 -9.745 -2.311 1.00 0.00 C ATOM 265 C CYS A 18 0.900 -11.030 -3.123 1.00 0.00 C ATOM 266 O CYS A 18 1.316 -12.046 -2.602 1.00 0.00 O ATOM 267 CB CYS A 18 -0.731 -9.231 -2.422 1.00 0.00 C ATOM 268 SG CYS A 18 -0.918 -7.763 -1.370 1.00 0.00 S ATOM 0 H CYS A 18 1.224 -8.066 -3.512 1.00 0.00 H new ATOM 0 HA CYS A 18 0.920 -9.944 -1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.964 -8.984 -3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.432 -10.007 -2.114 1.00 0.00 H new ATOM 273 N GLY A 19 0.617 -10.993 -4.402 1.00 0.00 N ATOM 274 CA GLY A 19 0.808 -12.213 -5.242 1.00 0.00 C ATOM 275 C GLY A 19 -0.443 -13.081 -5.178 1.00 0.00 C ATOM 276 O GLY A 19 -0.685 -13.908 -6.036 1.00 0.00 O ATOM 0 H GLY A 19 0.264 -10.174 -4.898 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.012 -11.928 -6.274 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.672 -12.777 -4.890 1.00 0.00 H new ATOM 280 N ASP A 20 -1.245 -12.892 -4.175 1.00 0.00 N ATOM 281 CA ASP A 20 -2.488 -13.693 -4.057 1.00 0.00 C ATOM 282 C ASP A 20 -3.679 -12.788 -4.352 1.00 0.00 C ATOM 283 O ASP A 20 -4.818 -13.166 -4.161 1.00 0.00 O ATOM 284 CB ASP A 20 -2.608 -14.252 -2.637 1.00 0.00 C ATOM 285 CG ASP A 20 -2.422 -13.119 -1.626 1.00 0.00 C ATOM 286 OD1 ASP A 20 -2.892 -12.027 -1.898 1.00 0.00 O ATOM 287 OD2 ASP A 20 -1.813 -13.363 -0.597 1.00 0.00 O ATOM 0 H ASP A 20 -1.093 -12.214 -3.428 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.465 -14.523 -4.764 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.583 -14.720 -2.500 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.858 -15.026 -2.475 1.00 0.00 H new ATOM 292 N LEU A 21 -3.425 -11.592 -4.820 1.00 0.00 N ATOM 293 CA LEU A 21 -4.544 -10.671 -5.123 1.00 0.00 C ATOM 294 C LEU A 21 -5.533 -10.716 -3.962 1.00 0.00 C ATOM 295 O LEU A 21 -6.730 -10.826 -4.147 1.00 0.00 O ATOM 296 CB LEU A 21 -5.210 -11.131 -6.409 1.00 0.00 C ATOM 297 CG LEU A 21 -5.806 -9.933 -7.143 1.00 0.00 C ATOM 298 CD1 LEU A 21 -6.617 -9.087 -6.162 1.00 0.00 C ATOM 299 CD2 LEU A 21 -4.678 -9.085 -7.734 1.00 0.00 C ATOM 0 H LEU A 21 -2.492 -11.221 -5.002 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.190 -9.648 -5.251 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.482 -11.633 -7.046 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.992 -11.857 -6.184 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.456 -10.284 -7.945 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.043 -8.231 -6.685 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.420 -9.690 -5.739 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.967 -8.735 -5.361 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.103 -8.229 -8.258 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.029 -8.734 -6.932 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.098 -9.687 -8.433 1.00 0.00 H new ATOM 311 N CYS A 22 -5.012 -10.653 -2.767 1.00 0.00 N ATOM 312 CA CYS A 22 -5.859 -10.708 -1.536 1.00 0.00 C ATOM 313 C CYS A 22 -7.239 -10.094 -1.792 1.00 0.00 C ATOM 314 O CYS A 22 -8.224 -10.797 -1.896 1.00 0.00 O ATOM 315 CB CYS A 22 -5.152 -9.945 -0.411 1.00 0.00 C ATOM 316 SG CYS A 22 -5.358 -10.841 1.148 1.00 0.00 S ATOM 0 H CYS A 22 -4.012 -10.564 -2.586 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.001 -11.750 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.093 -9.835 -0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.565 -8.940 -0.323 1.00 0.00 H new ATOM 321 N ASN A 23 -7.328 -8.796 -1.889 1.00 0.00 N ATOM 322 CA ASN A 23 -8.659 -8.170 -2.131 1.00 0.00 C ATOM 323 C ASN A 23 -8.508 -6.650 -2.266 1.00 0.00 C ATOM 324 O ASN A 23 -8.410 -5.950 -1.277 1.00 0.00 O ATOM 325 CB ASN A 23 -9.584 -8.483 -0.953 1.00 0.00 C ATOM 326 CG ASN A 23 -11.000 -8.740 -1.470 1.00 0.00 C ATOM 327 OD1 ASN A 23 -11.269 -9.773 -2.051 1.00 0.00 O ATOM 328 ND2 ASN A 23 -11.923 -7.838 -1.284 1.00 0.00 N ATOM 0 H ASN A 23 -6.545 -8.147 -1.812 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.081 -8.570 -3.053 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.219 -9.356 -0.412 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.588 -7.651 -0.249 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.870 -8.000 -1.626 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.698 -6.971 -0.796 1.00 0.00 H new ATOM 335 N PRO A 24 -8.499 -6.183 -3.490 1.00 0.00 N ATOM 336 CA PRO A 24 -8.370 -4.747 -3.792 1.00 0.00 C ATOM 337 C PRO A 24 -9.718 -4.044 -3.611 1.00 0.00 C ATOM 338 O PRO A 24 -10.520 -3.977 -4.521 1.00 0.00 O ATOM 339 CB PRO A 24 -7.941 -4.729 -5.261 1.00 0.00 C ATOM 340 CG PRO A 24 -8.401 -6.077 -5.867 1.00 0.00 C ATOM 341 CD PRO A 24 -8.613 -7.042 -4.685 1.00 0.00 C ATOM 0 HA PRO A 24 -7.665 -4.231 -3.140 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.396 -3.891 -5.788 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.861 -4.612 -5.349 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.323 -5.952 -6.435 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.652 -6.467 -6.556 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.589 -7.526 -4.736 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.864 -7.834 -4.679 1.00 0.00 H new ATOM 349 N GLN A 25 -9.974 -3.521 -2.444 1.00 0.00 N ATOM 350 CA GLN A 25 -11.262 -2.829 -2.202 1.00 0.00 C ATOM 351 C GLN A 25 -11.399 -1.645 -3.162 1.00 0.00 C ATOM 352 O GLN A 25 -10.478 -0.877 -3.352 1.00 0.00 O ATOM 353 CB GLN A 25 -11.277 -2.324 -0.762 1.00 0.00 C ATOM 354 CG GLN A 25 -11.388 -3.512 0.195 1.00 0.00 C ATOM 355 CD GLN A 25 -12.834 -4.012 0.225 1.00 0.00 C ATOM 356 OE1 GLN A 25 -13.589 -3.669 1.113 1.00 0.00 O ATOM 357 NE2 GLN A 25 -13.254 -4.814 -0.715 1.00 0.00 N ATOM 0 H GLN A 25 -9.340 -3.546 -1.645 1.00 0.00 H new ATOM 0 HA GLN A 25 -12.092 -3.516 -2.367 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.368 -1.760 -0.554 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.116 -1.644 -0.613 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -10.722 -4.313 -0.125 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.074 -3.217 1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.620 -5.102 -1.461 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -14.216 -5.153 -0.704 1.00 0.00 H new ATOM 366 N GLU A 26 -12.544 -1.491 -3.769 1.00 0.00 N ATOM 367 CA GLU A 26 -12.740 -0.356 -4.715 1.00 0.00 C ATOM 368 C GLU A 26 -13.533 0.754 -4.023 1.00 0.00 C ATOM 369 O GLU A 26 -14.526 1.234 -4.534 1.00 0.00 O ATOM 370 CB GLU A 26 -13.512 -0.843 -5.943 1.00 0.00 C ATOM 371 CG GLU A 26 -14.914 -1.286 -5.521 1.00 0.00 C ATOM 372 CD GLU A 26 -15.386 -2.424 -6.429 1.00 0.00 C ATOM 373 OE1 GLU A 26 -14.621 -3.353 -6.626 1.00 0.00 O ATOM 374 OE2 GLU A 26 -16.504 -2.346 -6.910 1.00 0.00 O ATOM 0 H GLU A 26 -13.352 -2.102 -3.651 1.00 0.00 H new ATOM 0 HA GLU A 26 -11.769 0.030 -5.025 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.578 -0.046 -6.684 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.983 -1.672 -6.413 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -14.905 -1.616 -4.482 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -15.606 -0.446 -5.583 1.00 0.00 H new ATOM 381 N GLY A 27 -13.103 1.165 -2.862 1.00 0.00 N ATOM 382 CA GLY A 27 -13.831 2.245 -2.135 1.00 0.00 C ATOM 383 C GLY A 27 -13.058 3.559 -2.262 1.00 0.00 C ATOM 384 O GLY A 27 -13.363 4.535 -1.607 1.00 0.00 O ATOM 0 H GLY A 27 -12.279 0.800 -2.385 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.835 2.361 -2.544 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.944 1.978 -1.084 1.00 0.00 H new ATOM 388 N LYS A 28 -12.058 3.591 -3.100 1.00 0.00 N ATOM 389 CA LYS A 28 -11.267 4.842 -3.267 1.00 0.00 C ATOM 390 C LYS A 28 -10.860 5.376 -1.892 1.00 0.00 C ATOM 391 O LYS A 28 -11.165 6.498 -1.536 1.00 0.00 O ATOM 392 CB LYS A 28 -12.115 5.890 -3.990 1.00 0.00 C ATOM 393 CG LYS A 28 -11.303 6.506 -5.131 1.00 0.00 C ATOM 394 CD LYS A 28 -10.006 7.096 -4.571 1.00 0.00 C ATOM 395 CE LYS A 28 -9.280 7.871 -5.673 1.00 0.00 C ATOM 396 NZ LYS A 28 -8.816 9.181 -5.136 1.00 0.00 N ATOM 0 H LYS A 28 -11.755 2.805 -3.676 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.373 4.630 -3.854 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.023 5.431 -4.382 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.427 6.666 -3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.077 5.748 -5.881 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.884 7.283 -5.628 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.227 7.756 -3.732 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.367 6.300 -4.190 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.430 7.294 -6.039 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.947 8.029 -6.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.323 9.708 -5.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.635 9.731 -4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.166 9.019 -4.340 1.00 0.00 H new ATOM 410 N ASP A 29 -10.171 4.584 -1.116 1.00 0.00 N ATOM 411 CA ASP A 29 -9.744 5.048 0.235 1.00 0.00 C ATOM 412 C ASP A 29 -8.256 4.749 0.429 1.00 0.00 C ATOM 413 O ASP A 29 -7.430 5.638 0.425 1.00 0.00 O ATOM 414 CB ASP A 29 -10.555 4.316 1.306 1.00 0.00 C ATOM 415 CG ASP A 29 -11.871 5.059 1.549 1.00 0.00 C ATOM 416 OD1 ASP A 29 -12.129 6.015 0.837 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.596 4.660 2.445 1.00 0.00 O ATOM 0 H ASP A 29 -9.885 3.636 -1.359 1.00 0.00 H new ATOM 0 HA ASP A 29 -9.914 6.121 0.321 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.756 3.293 0.988 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.983 4.256 2.232 1.00 0.00 H new ATOM 422 N ILE A 30 -7.903 3.503 0.591 1.00 0.00 N ATOM 423 CA ILE A 30 -6.475 3.153 0.774 1.00 0.00 C ATOM 424 C ILE A 30 -5.664 3.764 -0.364 1.00 0.00 C ATOM 425 O ILE A 30 -4.561 4.238 -0.181 1.00 0.00 O ATOM 426 CB ILE A 30 -6.328 1.634 0.749 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.269 1.040 -0.303 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.678 1.063 2.124 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.452 0.237 -1.316 1.00 0.00 C ATOM 0 H ILE A 30 -8.548 2.713 0.604 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.114 3.539 1.727 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.299 1.378 0.499 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.009 0.398 0.175 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.816 1.836 -0.809 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.573 -0.022 2.105 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -6.005 1.480 2.873 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.706 1.323 2.375 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.119 -0.187 -2.067 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.729 0.892 -1.802 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.925 -0.567 -0.803 1.00 0.00 H new ATOM 441 N ALA A 31 -6.217 3.750 -1.537 1.00 0.00 N ATOM 442 CA ALA A 31 -5.505 4.319 -2.715 1.00 0.00 C ATOM 443 C ALA A 31 -5.561 5.848 -2.671 1.00 0.00 C ATOM 444 O ALA A 31 -4.951 6.520 -3.474 1.00 0.00 O ATOM 445 CB ALA A 31 -6.184 3.829 -3.994 1.00 0.00 C ATOM 0 H ALA A 31 -7.141 3.366 -1.736 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.464 3.997 -2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.668 4.242 -4.861 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.145 2.740 -4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.224 4.155 -4.002 1.00 0.00 H new ATOM 451 N THR A 32 -6.287 6.406 -1.745 1.00 0.00 N ATOM 452 CA THR A 32 -6.372 7.891 -1.673 1.00 0.00 C ATOM 453 C THR A 32 -5.101 8.448 -1.028 1.00 0.00 C ATOM 454 O THR A 32 -4.778 9.612 -1.169 1.00 0.00 O ATOM 455 CB THR A 32 -7.603 8.292 -0.846 1.00 0.00 C ATOM 456 OG1 THR A 32 -7.964 9.630 -1.159 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.290 8.184 0.648 1.00 0.00 C ATOM 0 H THR A 32 -6.823 5.902 -1.038 1.00 0.00 H new ATOM 0 HA THR A 32 -6.467 8.301 -2.678 1.00 0.00 H new ATOM 0 HB THR A 32 -8.429 7.622 -1.085 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.750 9.888 -0.634 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.169 8.470 1.226 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.016 7.157 0.889 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.461 8.848 0.895 1.00 0.00 H new ATOM 465 N GLU A 33 -4.385 7.628 -0.315 1.00 0.00 N ATOM 466 CA GLU A 33 -3.140 8.108 0.350 1.00 0.00 C ATOM 467 C GLU A 33 -1.901 7.571 -0.375 1.00 0.00 C ATOM 468 O GLU A 33 -0.824 8.124 -0.268 1.00 0.00 O ATOM 469 CB GLU A 33 -3.127 7.617 1.798 1.00 0.00 C ATOM 470 CG GLU A 33 -3.456 6.123 1.832 1.00 0.00 C ATOM 471 CD GLU A 33 -3.216 5.578 3.241 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.201 5.923 3.822 1.00 0.00 O ATOM 473 OE2 GLU A 33 -4.052 4.826 3.714 1.00 0.00 O ATOM 0 H GLU A 33 -4.607 6.644 -0.162 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.120 9.197 0.319 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.149 7.795 2.245 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.854 8.174 2.389 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.494 5.962 1.541 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.836 5.587 1.113 1.00 0.00 H new ATOM 480 N CYS A 34 -2.032 6.487 -1.092 1.00 0.00 N ATOM 481 CA CYS A 34 -0.852 5.911 -1.790 1.00 0.00 C ATOM 482 C CYS A 34 -0.666 6.563 -3.166 1.00 0.00 C ATOM 483 O CYS A 34 0.252 6.238 -3.891 1.00 0.00 O ATOM 484 CB CYS A 34 -1.064 4.409 -1.956 1.00 0.00 C ATOM 485 SG CYS A 34 -0.464 3.551 -0.478 1.00 0.00 S ATOM 0 H CYS A 34 -2.906 5.977 -1.223 1.00 0.00 H new ATOM 0 HA CYS A 34 0.043 6.101 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.121 4.195 -2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.534 4.051 -2.838 1.00 0.00 H new ATOM 490 N CYS A 35 -1.515 7.484 -3.529 1.00 0.00 N ATOM 491 CA CYS A 35 -1.360 8.151 -4.855 1.00 0.00 C ATOM 492 C CYS A 35 0.068 8.686 -4.975 1.00 0.00 C ATOM 493 O CYS A 35 0.582 8.883 -6.057 1.00 0.00 O ATOM 494 CB CYS A 35 -2.345 9.317 -4.958 1.00 0.00 C ATOM 495 SG CYS A 35 -3.575 8.960 -6.235 1.00 0.00 S ATOM 0 H CYS A 35 -2.306 7.803 -2.969 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.560 7.436 -5.653 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.837 9.476 -3.999 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.812 10.237 -5.199 1.00 0.00 H new ATOM 500 N GLY A 36 0.710 8.922 -3.863 1.00 0.00 N ATOM 501 CA GLY A 36 2.104 9.445 -3.900 1.00 0.00 C ATOM 502 C GLY A 36 2.416 10.149 -2.580 1.00 0.00 C ATOM 503 O GLY A 36 3.067 11.174 -2.550 1.00 0.00 O ATOM 0 H GLY A 36 0.328 8.775 -2.929 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.807 8.628 -4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.222 10.139 -4.732 1.00 0.00 H new ATOM 507 N ASN A 37 1.955 9.607 -1.485 1.00 0.00 N ATOM 508 CA ASN A 37 2.223 10.247 -0.167 1.00 0.00 C ATOM 509 C ASN A 37 2.508 9.165 0.879 1.00 0.00 C ATOM 510 O ASN A 37 3.616 9.028 1.357 1.00 0.00 O ATOM 511 CB ASN A 37 1.001 11.060 0.261 1.00 0.00 C ATOM 512 CG ASN A 37 1.451 12.250 1.111 1.00 0.00 C ATOM 513 OD1 ASN A 37 2.552 12.741 0.954 1.00 0.00 O ATOM 514 ND2 ASN A 37 0.642 12.738 2.012 1.00 0.00 N ATOM 0 H ASN A 37 1.405 8.749 -1.447 1.00 0.00 H new ATOM 0 HA ASN A 37 3.087 10.906 -0.252 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.459 11.411 -0.617 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.315 10.433 0.829 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.934 13.531 2.584 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.282 12.327 2.144 1.00 0.00 H new ATOM 521 N GLN A 38 1.517 8.396 1.236 1.00 0.00 N ATOM 522 CA GLN A 38 1.731 7.325 2.250 1.00 0.00 C ATOM 523 C GLN A 38 1.599 5.954 1.581 1.00 0.00 C ATOM 524 O GLN A 38 0.742 5.741 0.748 1.00 0.00 O ATOM 525 CB GLN A 38 0.686 7.458 3.361 1.00 0.00 C ATOM 526 CG GLN A 38 1.300 8.190 4.556 1.00 0.00 C ATOM 527 CD GLN A 38 1.400 7.234 5.745 1.00 0.00 C ATOM 528 OE1 GLN A 38 0.405 6.904 6.360 1.00 0.00 O ATOM 529 NE2 GLN A 38 2.567 6.771 6.099 1.00 0.00 N ATOM 0 H GLN A 38 0.568 8.463 0.869 1.00 0.00 H new ATOM 0 HA GLN A 38 2.729 7.423 2.678 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.183 8.004 2.994 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.337 6.472 3.666 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.289 8.568 4.295 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.689 9.053 4.820 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.403 7.047 5.584 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.644 6.133 6.891 1.00 0.00 H new ATOM 538 N CYS A 39 2.444 5.026 1.938 1.00 0.00 N ATOM 539 CA CYS A 39 2.372 3.671 1.321 1.00 0.00 C ATOM 540 C CYS A 39 3.493 2.798 1.894 1.00 0.00 C ATOM 541 O CYS A 39 4.616 3.235 2.044 1.00 0.00 O ATOM 542 CB CYS A 39 2.541 3.794 -0.196 1.00 0.00 C ATOM 543 SG CYS A 39 1.311 2.763 -1.034 1.00 0.00 S ATOM 0 H CYS A 39 3.182 5.148 2.631 1.00 0.00 H new ATOM 0 HA CYS A 39 1.406 3.216 1.541 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.426 4.834 -0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.546 3.486 -0.486 1.00 0.00 H new ATOM 548 N SER A 40 3.199 1.568 2.218 1.00 0.00 N ATOM 549 CA SER A 40 4.251 0.675 2.783 1.00 0.00 C ATOM 550 C SER A 40 3.721 -0.759 2.864 1.00 0.00 C ATOM 551 O SER A 40 2.533 -0.998 2.781 1.00 0.00 O ATOM 552 CB SER A 40 4.626 1.155 4.186 1.00 0.00 C ATOM 553 OG SER A 40 3.475 1.693 4.823 1.00 0.00 O ATOM 0 H SER A 40 2.277 1.143 2.116 1.00 0.00 H new ATOM 0 HA SER A 40 5.130 0.701 2.139 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.026 0.327 4.771 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.409 1.911 4.127 1.00 0.00 H new ATOM 0 HG SER A 40 3.713 2.000 5.723 1.00 0.00 H new ATOM 559 N ASP A 41 4.597 -1.713 3.027 1.00 0.00 N ATOM 560 CA ASP A 41 4.154 -3.126 3.116 1.00 0.00 C ATOM 561 C ASP A 41 3.003 -3.244 4.117 1.00 0.00 C ATOM 562 O ASP A 41 2.077 -4.006 3.925 1.00 0.00 O ATOM 563 CB ASP A 41 5.327 -3.987 3.582 1.00 0.00 C ATOM 564 CG ASP A 41 6.604 -3.557 2.856 1.00 0.00 C ATOM 565 OD1 ASP A 41 6.738 -3.890 1.690 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.425 -2.904 3.479 1.00 0.00 O ATOM 0 H ASP A 41 5.604 -1.570 3.102 1.00 0.00 H new ATOM 0 HA ASP A 41 3.812 -3.465 2.138 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.459 -3.887 4.659 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.120 -5.039 3.383 1.00 0.00 H new ATOM 571 N ASP A 42 3.051 -2.494 5.185 1.00 0.00 N ATOM 572 CA ASP A 42 1.956 -2.566 6.192 1.00 0.00 C ATOM 573 C ASP A 42 0.685 -1.964 5.597 1.00 0.00 C ATOM 574 O ASP A 42 -0.359 -2.586 5.579 1.00 0.00 O ATOM 575 CB ASP A 42 2.358 -1.783 7.445 1.00 0.00 C ATOM 576 CG ASP A 42 1.861 -2.520 8.689 1.00 0.00 C ATOM 577 OD1 ASP A 42 0.687 -2.848 8.731 1.00 0.00 O ATOM 578 OD2 ASP A 42 2.663 -2.745 9.581 1.00 0.00 O ATOM 0 H ASP A 42 3.800 -1.836 5.402 1.00 0.00 H new ATOM 0 HA ASP A 42 1.776 -3.607 6.462 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.441 -1.671 7.484 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.935 -0.779 7.411 1.00 0.00 H new ATOM 583 N TYR A 43 0.763 -0.762 5.099 1.00 0.00 N ATOM 584 CA TYR A 43 -0.445 -0.134 4.496 1.00 0.00 C ATOM 585 C TYR A 43 -1.065 -1.127 3.512 1.00 0.00 C ATOM 586 O TYR A 43 -2.268 -1.249 3.400 1.00 0.00 O ATOM 587 CB TYR A 43 -0.040 1.157 3.764 1.00 0.00 C ATOM 588 CG TYR A 43 -0.993 1.429 2.619 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.840 0.744 1.406 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.036 2.349 2.778 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.731 0.981 0.352 1.00 0.00 C ATOM 592 CE2 TYR A 43 -2.924 2.589 1.722 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.773 1.904 0.509 1.00 0.00 C ATOM 594 OH TYR A 43 -3.652 2.135 -0.529 1.00 0.00 O ATOM 0 H TYR A 43 1.607 -0.189 5.083 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.170 0.117 5.270 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.047 1.996 4.460 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.978 1.065 3.386 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.035 0.034 1.284 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.156 2.873 3.714 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.615 0.452 -0.582 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.726 3.303 1.843 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.576 3.067 -0.821 1.00 0.00 H new ATOM 604 N ILE A 44 -0.238 -1.824 2.795 1.00 0.00 N ATOM 605 CA ILE A 44 -0.746 -2.807 1.803 1.00 0.00 C ATOM 606 C ILE A 44 -1.813 -3.691 2.457 1.00 0.00 C ATOM 607 O ILE A 44 -2.830 -3.989 1.861 1.00 0.00 O ATOM 608 CB ILE A 44 0.439 -3.644 1.285 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.651 -3.323 -0.190 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.181 -5.150 1.437 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.955 -2.545 -0.364 1.00 0.00 C ATOM 0 H ILE A 44 0.778 -1.756 2.853 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.208 -2.296 0.958 1.00 0.00 H new ATOM 0 HB ILE A 44 1.321 -3.393 1.874 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.685 -4.244 -0.772 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.187 -2.738 -0.569 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.040 -5.706 1.060 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.027 -5.388 2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.707 -5.426 0.869 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.104 -2.317 -1.419 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.903 -1.616 0.204 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.789 -3.146 -0.001 1.00 0.00 H new ATOM 623 N ARG A 45 -1.590 -4.113 3.669 1.00 0.00 N ATOM 624 CA ARG A 45 -2.594 -4.979 4.346 1.00 0.00 C ATOM 625 C ARG A 45 -3.999 -4.427 4.091 1.00 0.00 C ATOM 626 O ARG A 45 -4.873 -5.125 3.615 1.00 0.00 O ATOM 627 CB ARG A 45 -2.319 -5.001 5.851 1.00 0.00 C ATOM 628 CG ARG A 45 -1.631 -6.315 6.224 1.00 0.00 C ATOM 629 CD ARG A 45 -2.688 -7.392 6.475 1.00 0.00 C ATOM 630 NE ARG A 45 -2.974 -7.475 7.934 1.00 0.00 N ATOM 631 CZ ARG A 45 -3.822 -8.360 8.383 1.00 0.00 C ATOM 632 NH1 ARG A 45 -5.055 -8.357 7.958 1.00 0.00 N ATOM 633 NH2 ARG A 45 -3.434 -9.247 9.258 1.00 0.00 N ATOM 0 H ARG A 45 -0.759 -3.897 4.219 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.525 -5.992 3.950 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.689 -4.156 6.129 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.253 -4.897 6.404 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.962 -6.627 5.423 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.019 -6.177 7.115 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.600 -7.156 5.927 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.336 -8.356 6.107 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.507 -6.841 8.582 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -5.357 -7.663 7.274 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.717 -9.049 8.309 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.470 -9.248 9.590 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.095 -9.939 9.610 1.00 0.00 H new ATOM 647 N SER A 46 -4.224 -3.180 4.405 1.00 0.00 N ATOM 648 CA SER A 46 -5.574 -2.588 4.187 1.00 0.00 C ATOM 649 C SER A 46 -5.797 -2.301 2.699 1.00 0.00 C ATOM 650 O SER A 46 -6.824 -1.782 2.309 1.00 0.00 O ATOM 651 CB SER A 46 -5.696 -1.288 4.982 1.00 0.00 C ATOM 652 OG SER A 46 -5.312 -1.524 6.329 1.00 0.00 O ATOM 0 H SER A 46 -3.531 -2.546 4.803 1.00 0.00 H new ATOM 0 HA SER A 46 -6.329 -3.298 4.525 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.063 -0.518 4.541 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.721 -0.919 4.943 1.00 0.00 H new ATOM 0 HG SER A 46 -5.387 -0.692 6.841 1.00 0.00 H new ATOM 658 N ALA A 47 -4.861 -2.648 1.863 1.00 0.00 N ATOM 659 CA ALA A 47 -5.047 -2.409 0.406 1.00 0.00 C ATOM 660 C ALA A 47 -5.258 -3.761 -0.265 1.00 0.00 C ATOM 661 O ALA A 47 -5.946 -3.883 -1.258 1.00 0.00 O ATOM 662 CB ALA A 47 -3.812 -1.714 -0.173 1.00 0.00 C ATOM 0 H ALA A 47 -3.977 -3.086 2.124 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.908 -1.764 0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.957 -1.543 -1.240 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.663 -0.759 0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.936 -2.344 -0.023 1.00 0.00 H new ATOM 668 N CYS A 48 -4.696 -4.782 0.310 1.00 0.00 N ATOM 669 CA CYS A 48 -4.876 -6.152 -0.233 1.00 0.00 C ATOM 670 C CYS A 48 -5.964 -6.849 0.587 1.00 0.00 C ATOM 671 O CYS A 48 -6.894 -7.415 0.051 1.00 0.00 O ATOM 672 CB CYS A 48 -3.556 -6.930 -0.135 1.00 0.00 C ATOM 673 SG CYS A 48 -2.770 -7.042 -1.765 1.00 0.00 S ATOM 0 H CYS A 48 -4.112 -4.725 1.144 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.169 -6.109 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.885 -6.434 0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.743 -7.930 0.256 1.00 0.00 H new ATOM 678 N CYS A 49 -5.866 -6.796 1.890 1.00 0.00 N ATOM 679 CA CYS A 49 -6.906 -7.447 2.737 1.00 0.00 C ATOM 680 C CYS A 49 -7.166 -6.607 3.993 1.00 0.00 C ATOM 681 O CYS A 49 -6.720 -6.950 5.069 1.00 0.00 O ATOM 682 CB CYS A 49 -6.430 -8.842 3.146 1.00 0.00 C ATOM 683 SG CYS A 49 -7.037 -10.059 1.954 1.00 0.00 S ATOM 0 H CYS A 49 -5.115 -6.332 2.401 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.831 -7.527 2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.341 -8.869 3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.793 -9.083 4.145 1.00 0.00 H new ATOM 688 N PRO A 50 -7.899 -5.536 3.814 1.00 0.00 N ATOM 689 CA PRO A 50 -8.263 -4.623 4.912 1.00 0.00 C ATOM 690 C PRO A 50 -9.409 -5.215 5.739 1.00 0.00 C ATOM 691 O PRO A 50 -9.438 -4.970 6.934 1.00 0.00 O ATOM 692 CB PRO A 50 -8.712 -3.348 4.190 1.00 0.00 C ATOM 693 CG PRO A 50 -9.096 -3.769 2.755 1.00 0.00 C ATOM 694 CD PRO A 50 -8.430 -5.133 2.495 1.00 0.00 C ATOM 695 OXT PRO A 50 -10.237 -5.900 5.162 1.00 0.00 O ATOM 0 HA PRO A 50 -7.445 -4.444 5.609 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.560 -2.891 4.700 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.912 -2.608 4.176 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.179 -3.842 2.651 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.755 -3.029 2.031 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -9.148 -5.860 2.116 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.635 -5.053 1.753 1.00 0.00 H new TER 703 PRO A 50