USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 16 CYS SG : rot 37:sc= -0.472 USER MOD Set 1.2: A 34 CYS SG : rot -165:sc= 1.7 USER MOD Set 1.3: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 43 CYS SG : rot -163:sc= 0.123! USER MOD Set 2.1: A 8 CYS SG : rot 102:sc= -0.529 USER MOD Set 2.2: A 15 TYR OH : rot 138:sc= -1.94! USER MOD Set 2.3: A 21 CYS SG : rot 12:sc= -3.37! USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.381 X(o=-0.38,f=-0.38) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -142:sc= 0.395 (180deg=-0.922) USER MOD Single : A 14 HIS : no HD1:sc= -0.758 K(o=-0.76,f=-0.24) USER MOD Single : A 18 LYS NZ :NH3+ 148:sc= 0.102 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.0077) USER MOD Single : A 29 THR OG1 : rot 163:sc= 0.914 USER MOD Single : A 31 SER OG : rot 30:sc=0.000941 USER MOD Single : A 32 CYS SG : rot 23:sc= 0.568 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 0.062 13.510 -3.265 1.00 0.00 N ATOM 74 CA PHE A 5 -0.885 12.854 -2.318 1.00 0.00 C ATOM 75 C PHE A 5 -0.153 12.451 -1.035 1.00 0.00 C ATOM 76 O PHE A 5 0.702 13.164 -0.547 1.00 0.00 O ATOM 77 CB PHE A 5 -1.396 11.619 -3.061 1.00 0.00 C ATOM 78 CG PHE A 5 -1.931 12.030 -4.411 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.173 12.670 -4.506 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.186 11.774 -5.569 1.00 0.00 C ATOM 81 CE1 PHE A 5 -3.670 13.052 -5.759 1.00 0.00 C ATOM 82 CE2 PHE A 5 -1.683 12.155 -6.820 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.925 12.794 -6.915 1.00 0.00 C ATOM 0 HA PHE A 5 -1.700 13.514 -2.022 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.590 10.895 -3.182 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.179 11.130 -2.481 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.748 12.869 -3.613 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.227 11.282 -5.496 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.628 13.545 -5.833 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.108 11.956 -7.713 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.308 13.088 -7.881 1.00 0.00 H new ATOM 93 N SER A 6 -0.479 11.314 -0.483 1.00 0.00 N ATOM 94 CA SER A 6 0.201 10.872 0.769 1.00 0.00 C ATOM 95 C SER A 6 0.481 9.368 0.716 1.00 0.00 C ATOM 96 O SER A 6 -0.311 8.596 0.213 1.00 0.00 O ATOM 97 CB SER A 6 -0.787 11.193 1.889 1.00 0.00 C ATOM 98 OG SER A 6 -0.317 12.319 2.621 1.00 0.00 O ATOM 0 H SER A 6 -1.185 10.673 -0.844 1.00 0.00 H new ATOM 0 HA SER A 6 1.160 11.369 0.916 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.772 11.401 1.472 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.896 10.334 2.551 1.00 0.00 H new ATOM 0 HG SER A 6 -0.949 12.529 3.340 1.00 0.00 H new ATOM 104 N ARG A 7 1.603 8.947 1.232 1.00 0.00 N ATOM 105 CA ARG A 7 1.933 7.493 1.213 1.00 0.00 C ATOM 106 C ARG A 7 1.721 6.885 2.601 1.00 0.00 C ATOM 107 O ARG A 7 2.483 7.125 3.517 1.00 0.00 O ATOM 108 CB ARG A 7 3.408 7.427 0.816 1.00 0.00 C ATOM 109 CG ARG A 7 3.525 7.008 -0.651 1.00 0.00 C ATOM 110 CD ARG A 7 4.820 7.570 -1.241 1.00 0.00 C ATOM 111 NE ARG A 7 5.897 7.090 -0.333 1.00 0.00 N ATOM 112 CZ ARG A 7 7.122 7.508 -0.495 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.350 8.748 -0.832 1.00 0.00 N ATOM 114 NH2 ARG A 7 8.121 6.686 -0.320 1.00 0.00 N ATOM 0 H ARG A 7 2.305 9.546 1.666 1.00 0.00 H new ATOM 0 HA ARG A 7 1.301 6.934 0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.880 8.398 0.966 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.935 6.715 1.451 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.518 5.921 -0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.667 7.375 -1.214 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.976 7.216 -2.260 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.795 8.659 -1.282 1.00 0.00 H new ATOM 0 HE ARG A 7 5.677 6.434 0.416 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.570 9.391 -0.969 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.308 9.074 -0.958 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.944 5.717 -0.057 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.079 7.013 -0.447 1.00 0.00 H new ATOM 128 N CYS A 8 0.690 6.100 2.765 1.00 0.00 N ATOM 129 CA CYS A 8 0.428 5.477 4.095 1.00 0.00 C ATOM 130 C CYS A 8 1.739 4.980 4.713 1.00 0.00 C ATOM 131 O CYS A 8 2.425 4.161 4.134 1.00 0.00 O ATOM 132 CB CYS A 8 -0.504 4.302 3.806 1.00 0.00 C ATOM 133 SG CYS A 8 -2.192 4.916 3.570 1.00 0.00 S ATOM 0 H CYS A 8 0.018 5.863 2.035 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.011 6.182 4.801 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.171 3.770 2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.476 3.590 4.631 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.471 4.942 2.301 1.00 0.00 H new ATOM 138 N PRO A 9 2.043 5.494 5.875 1.00 0.00 N ATOM 139 CA PRO A 9 3.285 5.098 6.580 1.00 0.00 C ATOM 140 C PRO A 9 3.152 3.679 7.142 1.00 0.00 C ATOM 141 O PRO A 9 2.077 3.116 7.181 1.00 0.00 O ATOM 142 CB PRO A 9 3.402 6.121 7.706 1.00 0.00 C ATOM 143 CG PRO A 9 2.003 6.594 7.944 1.00 0.00 C ATOM 144 CD PRO A 9 1.268 6.482 6.634 1.00 0.00 C ATOM 0 HA PRO A 9 4.160 5.086 5.931 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.826 5.673 8.605 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.055 6.946 7.423 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.518 5.990 8.711 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.000 7.624 8.300 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.239 6.155 6.781 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.227 7.440 6.116 1.00 0.00 H new ATOM 152 N LYS A 10 4.237 3.100 7.579 1.00 0.00 N ATOM 153 CA LYS A 10 4.173 1.721 8.138 1.00 0.00 C ATOM 154 C LYS A 10 3.352 1.712 9.432 1.00 0.00 C ATOM 155 O LYS A 10 2.750 0.719 9.789 1.00 0.00 O ATOM 156 CB LYS A 10 5.626 1.341 8.422 1.00 0.00 C ATOM 157 CG LYS A 10 6.228 2.333 9.418 1.00 0.00 C ATOM 158 CD LYS A 10 7.686 2.609 9.047 1.00 0.00 C ATOM 159 CE LYS A 10 7.737 3.591 7.873 1.00 0.00 C ATOM 160 NZ LYS A 10 8.966 4.400 8.102 1.00 0.00 N ATOM 0 H LYS A 10 5.165 3.523 7.573 1.00 0.00 H new ATOM 0 HA LYS A 10 3.695 1.020 7.454 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.676 0.329 8.825 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.201 1.344 7.496 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.658 3.262 9.411 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.169 1.930 10.429 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.218 3.022 9.904 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.187 1.679 8.779 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.783 3.065 6.920 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.848 4.222 7.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.070 5.097 7.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.891 4.895 9.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.796 3.774 8.115 1.00 0.00 H new ATOM 174 N GLN A 11 3.326 2.810 10.135 1.00 0.00 N ATOM 175 CA GLN A 11 2.545 2.863 11.405 1.00 0.00 C ATOM 176 C GLN A 11 1.048 2.741 11.112 1.00 0.00 C ATOM 177 O GLN A 11 0.247 2.529 12.000 1.00 0.00 O ATOM 178 CB GLN A 11 2.864 4.231 12.008 1.00 0.00 C ATOM 179 CG GLN A 11 4.202 4.165 12.747 1.00 0.00 C ATOM 180 CD GLN A 11 4.106 3.147 13.885 1.00 0.00 C ATOM 181 OE1 GLN A 11 3.345 3.328 14.815 1.00 0.00 O ATOM 182 NE2 GLN A 11 4.852 2.077 13.851 1.00 0.00 N ATOM 0 H GLN A 11 3.811 3.672 9.886 1.00 0.00 H new ATOM 0 HA GLN A 11 2.802 2.049 12.082 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.908 4.985 11.222 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.072 4.531 12.694 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.997 3.882 12.057 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.459 5.147 13.144 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.491 1.925 13.070 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.796 1.392 14.605 1.00 0.00 H new ATOM 191 N TYR A 12 0.663 2.873 9.872 1.00 0.00 N ATOM 192 CA TYR A 12 -0.783 2.764 9.524 1.00 0.00 C ATOM 193 C TYR A 12 -0.996 1.658 8.487 1.00 0.00 C ATOM 194 O TYR A 12 -2.068 1.507 7.936 1.00 0.00 O ATOM 195 CB TYR A 12 -1.154 4.127 8.938 1.00 0.00 C ATOM 196 CG TYR A 12 -1.728 5.002 10.027 1.00 0.00 C ATOM 197 CD1 TYR A 12 -3.051 4.821 10.443 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.935 5.992 10.619 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.584 5.632 11.454 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.467 6.803 11.630 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.792 6.622 12.046 1.00 0.00 C ATOM 202 OH TYR A 12 -3.317 7.421 13.042 1.00 0.00 O ATOM 0 H TYR A 12 1.287 3.052 9.085 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.397 2.511 10.388 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.274 4.600 8.503 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.880 4.004 8.134 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.662 4.057 9.985 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.086 6.131 10.297 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.605 5.493 11.776 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.856 7.567 12.088 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.635 8.056 13.346 1.00 0.00 H new ATOM 212 N LYS A 13 0.018 0.882 8.220 1.00 0.00 N ATOM 213 CA LYS A 13 -0.126 -0.214 7.219 1.00 0.00 C ATOM 214 C LYS A 13 -0.586 -1.500 7.908 1.00 0.00 C ATOM 215 O LYS A 13 -0.004 -2.553 7.733 1.00 0.00 O ATOM 216 CB LYS A 13 1.272 -0.396 6.625 1.00 0.00 C ATOM 217 CG LYS A 13 1.238 -0.080 5.129 1.00 0.00 C ATOM 218 CD LYS A 13 2.668 0.051 4.602 1.00 0.00 C ATOM 219 CE LYS A 13 2.816 1.373 3.847 1.00 0.00 C ATOM 220 NZ LYS A 13 4.069 1.979 4.378 1.00 0.00 N ATOM 0 H LYS A 13 0.939 0.959 8.651 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.866 0.020 6.454 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.981 0.260 7.130 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.615 -1.418 6.783 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.712 -0.869 4.592 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.689 0.845 4.954 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.377 0.012 5.429 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.901 -0.785 3.942 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.882 1.209 2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.959 2.024 4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.948 3.008 4.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.280 1.576 5.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.855 1.776 3.728 1.00 0.00 H new ATOM 234 N HIS A 14 -1.637 -1.435 8.678 1.00 0.00 N ATOM 235 CA HIS A 14 -2.120 -2.663 9.369 1.00 0.00 C ATOM 236 C HIS A 14 -3.045 -3.434 8.434 1.00 0.00 C ATOM 237 O HIS A 14 -3.254 -4.621 8.586 1.00 0.00 O ATOM 238 CB HIS A 14 -2.887 -2.157 10.590 1.00 0.00 C ATOM 239 CG HIS A 14 -1.925 -1.546 11.572 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.945 -1.862 12.921 1.00 0.00 N ATOM 241 CD2 HIS A 14 -0.908 -0.636 11.415 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.969 -1.155 13.518 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.306 -0.390 12.645 1.00 0.00 N ATOM 0 H HIS A 14 -2.179 -0.590 8.858 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.310 -3.334 9.656 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.629 -1.419 10.286 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.428 -2.979 11.059 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.620 -0.181 10.479 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.748 -1.200 14.574 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.473 0.239 12.839 1.00 0.00 H new ATOM 251 N TYR A 15 -3.571 -2.771 7.448 1.00 0.00 N ATOM 252 CA TYR A 15 -4.452 -3.466 6.475 1.00 0.00 C ATOM 253 C TYR A 15 -3.599 -4.003 5.321 1.00 0.00 C ATOM 254 O TYR A 15 -4.095 -4.638 4.412 1.00 0.00 O ATOM 255 CB TYR A 15 -5.427 -2.398 5.977 1.00 0.00 C ATOM 256 CG TYR A 15 -4.657 -1.191 5.499 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.871 -1.273 4.345 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.729 0.010 6.214 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.156 -0.153 3.903 1.00 0.00 C ATOM 260 CE2 TYR A 15 -4.015 1.131 5.773 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.229 1.049 4.618 1.00 0.00 C ATOM 262 OH TYR A 15 -2.525 2.154 4.184 1.00 0.00 O ATOM 0 H TYR A 15 -3.429 -1.776 7.273 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.983 -4.311 6.914 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.036 -2.797 5.166 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.109 -2.113 6.778 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.815 -2.201 3.795 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.335 0.072 7.106 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.549 -0.216 3.012 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.071 2.058 6.324 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.084 2.954 4.273 1.00 0.00 H new ATOM 272 N CYS A 16 -2.312 -3.752 5.354 1.00 0.00 N ATOM 273 CA CYS A 16 -1.429 -4.248 4.260 1.00 0.00 C ATOM 274 C CYS A 16 0.029 -4.270 4.726 1.00 0.00 C ATOM 275 O CYS A 16 0.707 -3.262 4.714 1.00 0.00 O ATOM 276 CB CYS A 16 -1.612 -3.248 3.118 1.00 0.00 C ATOM 277 SG CYS A 16 -2.967 -3.792 2.049 1.00 0.00 S ATOM 0 H CYS A 16 -1.839 -3.227 6.090 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.680 -5.264 3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.827 -2.257 3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.691 -3.166 2.541 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.905 -4.324 2.775 1.00 0.00 H new ATOM 282 N ILE A 17 0.517 -5.408 5.135 1.00 0.00 N ATOM 283 CA ILE A 17 1.934 -5.484 5.600 1.00 0.00 C ATOM 284 C ILE A 17 2.884 -5.506 4.398 1.00 0.00 C ATOM 285 O ILE A 17 3.753 -4.669 4.265 1.00 0.00 O ATOM 286 CB ILE A 17 2.024 -6.793 6.381 1.00 0.00 C ATOM 287 CG1 ILE A 17 0.994 -6.781 7.513 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.427 -6.938 6.971 1.00 0.00 C ATOM 289 CD1 ILE A 17 0.608 -8.218 7.869 1.00 0.00 C ATOM 0 H ILE A 17 -0.000 -6.287 5.168 1.00 0.00 H new ATOM 0 HA ILE A 17 2.216 -4.626 6.211 1.00 0.00 H new ATOM 0 HB ILE A 17 1.822 -7.631 5.713 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.405 -6.277 8.387 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.110 -6.221 7.208 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.492 -7.872 7.529 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.162 -6.944 6.166 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.629 -6.101 7.640 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.126 -8.209 8.675 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.179 -8.707 6.994 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.495 -8.764 8.192 1.00 0.00 H new ATOM 301 N LYS A 18 2.720 -6.460 3.522 1.00 0.00 N ATOM 302 CA LYS A 18 3.607 -6.542 2.327 1.00 0.00 C ATOM 303 C LYS A 18 3.013 -5.730 1.172 1.00 0.00 C ATOM 304 O LYS A 18 3.062 -6.131 0.024 1.00 0.00 O ATOM 305 CB LYS A 18 3.641 -8.028 1.967 1.00 0.00 C ATOM 306 CG LYS A 18 5.073 -8.551 2.074 1.00 0.00 C ATOM 307 CD LYS A 18 5.113 -9.732 3.045 1.00 0.00 C ATOM 308 CE LYS A 18 6.212 -9.506 4.086 1.00 0.00 C ATOM 309 NZ LYS A 18 5.797 -10.317 5.265 1.00 0.00 N ATOM 0 H LYS A 18 2.008 -7.188 3.583 1.00 0.00 H new ATOM 0 HA LYS A 18 4.602 -6.142 2.521 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.988 -8.589 2.635 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.264 -8.176 0.955 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.433 -8.861 1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.736 -7.758 2.421 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.148 -9.842 3.539 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.299 -10.657 2.500 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.184 -9.825 3.710 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.301 -8.451 4.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.642 -10.666 5.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.234 -9.728 5.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.225 -11.125 4.947 1.00 0.00 H new ATOM 323 N GLY A 19 2.446 -4.592 1.467 1.00 0.00 N ATOM 324 CA GLY A 19 1.847 -3.759 0.389 1.00 0.00 C ATOM 325 C GLY A 19 1.745 -2.306 0.855 1.00 0.00 C ATOM 326 O GLY A 19 1.591 -2.029 2.027 1.00 0.00 O ATOM 0 H GLY A 19 2.372 -4.204 2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.457 -3.820 -0.512 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.858 -4.138 0.130 1.00 0.00 H new ATOM 330 N ARG A 20 1.822 -1.376 -0.058 1.00 0.00 N ATOM 331 CA ARG A 20 1.722 0.061 0.331 1.00 0.00 C ATOM 332 C ARG A 20 0.401 0.645 -0.178 1.00 0.00 C ATOM 333 O ARG A 20 -0.078 0.284 -1.234 1.00 0.00 O ATOM 334 CB ARG A 20 2.910 0.743 -0.347 1.00 0.00 C ATOM 335 CG ARG A 20 4.044 0.919 0.667 1.00 0.00 C ATOM 336 CD ARG A 20 5.383 0.614 -0.008 1.00 0.00 C ATOM 337 NE ARG A 20 6.339 0.402 1.115 1.00 0.00 N ATOM 338 CZ ARG A 20 7.205 -0.573 1.059 1.00 0.00 C ATOM 339 NH1 ARG A 20 7.943 -0.730 -0.006 1.00 0.00 N ATOM 340 NH2 ARG A 20 7.333 -1.390 2.068 1.00 0.00 N ATOM 0 H ARG A 20 1.950 -1.548 -1.055 1.00 0.00 H new ATOM 0 HA ARG A 20 1.741 0.202 1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.253 0.145 -1.192 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.609 1.712 -0.744 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.044 1.937 1.056 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.893 0.253 1.517 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.314 -0.271 -0.641 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.700 1.438 -0.647 1.00 0.00 H new ATOM 0 HE ARG A 20 6.317 1.019 1.927 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.843 -0.091 -0.795 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.620 -1.492 -0.050 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.756 -1.267 2.900 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.010 -2.152 2.025 1.00 0.00 H new ATOM 354 N CYS A 21 -0.196 1.537 0.563 1.00 0.00 N ATOM 355 CA CYS A 21 -1.489 2.127 0.113 1.00 0.00 C ATOM 356 C CYS A 21 -1.413 3.657 0.093 1.00 0.00 C ATOM 357 O CYS A 21 -0.911 4.277 1.009 1.00 0.00 O ATOM 358 CB CYS A 21 -2.515 1.660 1.146 1.00 0.00 C ATOM 359 SG CYS A 21 -4.081 2.525 0.874 1.00 0.00 S ATOM 0 H CYS A 21 0.153 1.882 1.457 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.747 1.815 -0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.663 0.583 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.148 1.857 2.153 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.048 3.132 -0.275 1.00 0.00 H new ATOM 364 N ARG A 22 -1.916 4.268 -0.944 1.00 0.00 N ATOM 365 CA ARG A 22 -1.886 5.757 -1.024 1.00 0.00 C ATOM 366 C ARG A 22 -3.226 6.329 -0.557 1.00 0.00 C ATOM 367 O ARG A 22 -4.277 5.806 -0.873 1.00 0.00 O ATOM 368 CB ARG A 22 -1.654 6.068 -2.503 1.00 0.00 C ATOM 369 CG ARG A 22 -1.182 7.516 -2.653 1.00 0.00 C ATOM 370 CD ARG A 22 0.348 7.558 -2.645 1.00 0.00 C ATOM 371 NE ARG A 22 0.736 7.648 -4.079 1.00 0.00 N ATOM 372 CZ ARG A 22 1.852 7.106 -4.488 1.00 0.00 C ATOM 373 NH1 ARG A 22 2.975 7.397 -3.890 1.00 0.00 N ATOM 374 NH2 ARG A 22 1.844 6.276 -5.494 1.00 0.00 N ATOM 0 H ARG A 22 -2.347 3.800 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.113 6.194 -0.392 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.910 5.387 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.574 5.914 -3.066 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.563 7.939 -3.582 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.577 8.125 -1.840 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.717 8.415 -2.081 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.765 6.666 -2.178 1.00 0.00 H new ATOM 0 HE ARG A 22 0.131 8.133 -4.742 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.981 8.047 -3.104 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.847 6.974 -4.209 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.966 6.050 -5.962 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.716 5.853 -5.813 1.00 0.00 H new ATOM 388 N PHE A 23 -3.204 7.393 0.196 1.00 0.00 N ATOM 389 CA PHE A 23 -4.485 7.983 0.682 1.00 0.00 C ATOM 390 C PHE A 23 -4.665 9.402 0.139 1.00 0.00 C ATOM 391 O PHE A 23 -3.889 10.292 0.429 1.00 0.00 O ATOM 392 CB PHE A 23 -4.359 8.007 2.206 1.00 0.00 C ATOM 393 CG PHE A 23 -5.735 7.966 2.822 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.665 8.971 2.527 1.00 0.00 C ATOM 395 CD2 PHE A 23 -6.085 6.920 3.685 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.944 8.930 3.095 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.364 6.880 4.254 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.293 7.885 3.959 1.00 0.00 C ATOM 0 H PHE A 23 -2.359 7.879 0.496 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.350 7.408 0.350 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.770 7.155 2.547 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.832 8.907 2.524 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.395 9.778 1.861 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.369 6.144 3.912 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.661 9.704 2.867 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.634 6.074 4.920 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.279 7.854 4.398 1.00 0.00 H new ATOM 408 N VAL A 24 -5.688 9.623 -0.643 1.00 0.00 N ATOM 409 CA VAL A 24 -5.920 10.988 -1.197 1.00 0.00 C ATOM 410 C VAL A 24 -6.715 11.828 -0.194 1.00 0.00 C ATOM 411 O VAL A 24 -7.832 11.494 0.162 1.00 0.00 O ATOM 412 CB VAL A 24 -6.728 10.768 -2.474 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.797 12.075 -3.266 1.00 0.00 C ATOM 414 CG2 VAL A 24 -6.055 9.691 -3.327 1.00 0.00 C ATOM 0 H VAL A 24 -6.371 8.919 -0.921 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.990 11.520 -1.395 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.736 10.447 -2.213 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.374 11.918 -4.178 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.278 12.843 -2.660 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.788 12.397 -3.526 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.633 9.535 -4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.046 10.011 -3.587 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.006 8.759 -2.764 1.00 0.00 H new ATOM 424 N VAL A 25 -6.143 12.911 0.267 1.00 0.00 N ATOM 425 CA VAL A 25 -6.853 13.778 1.254 1.00 0.00 C ATOM 426 C VAL A 25 -7.850 14.698 0.544 1.00 0.00 C ATOM 427 O VAL A 25 -9.045 14.585 0.731 1.00 0.00 O ATOM 428 CB VAL A 25 -5.750 14.601 1.922 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.348 15.430 3.059 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.684 13.658 2.487 1.00 0.00 C ATOM 0 H VAL A 25 -5.212 13.233 0.001 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.424 13.193 1.975 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.297 15.266 1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.562 16.016 3.535 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.109 16.100 2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.800 14.765 3.795 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.897 14.242 2.964 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.138 12.994 3.222 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.257 13.065 1.678 1.00 0.00 H new ATOM 440 N ALA A 26 -7.369 15.608 -0.267 1.00 0.00 N ATOM 441 CA ALA A 26 -8.294 16.533 -0.988 1.00 0.00 C ATOM 442 C ALA A 26 -9.523 15.760 -1.469 1.00 0.00 C ATOM 443 O ALA A 26 -10.622 16.276 -1.515 1.00 0.00 O ATOM 444 CB ALA A 26 -7.488 17.056 -2.177 1.00 0.00 C ATOM 0 H ALA A 26 -6.377 15.749 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.650 17.346 -0.355 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.102 17.745 -2.758 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.602 17.577 -1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.185 16.220 -2.807 1.00 0.00 H new ATOM 450 N GLU A 27 -9.338 14.517 -1.809 1.00 0.00 N ATOM 451 CA GLU A 27 -10.480 13.680 -2.269 1.00 0.00 C ATOM 452 C GLU A 27 -10.446 12.344 -1.530 1.00 0.00 C ATOM 453 O GLU A 27 -9.834 11.397 -1.980 1.00 0.00 O ATOM 454 CB GLU A 27 -10.251 13.477 -3.767 1.00 0.00 C ATOM 455 CG GLU A 27 -11.600 13.331 -4.475 1.00 0.00 C ATOM 456 CD GLU A 27 -12.045 11.869 -4.431 1.00 0.00 C ATOM 457 OE1 GLU A 27 -11.583 11.104 -5.261 1.00 0.00 O ATOM 458 OE2 GLU A 27 -12.843 11.539 -3.569 1.00 0.00 O ATOM 0 H GLU A 27 -8.437 14.040 -1.788 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.449 14.140 -2.076 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.702 14.323 -4.180 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.642 12.589 -3.935 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.346 13.964 -3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.518 13.666 -5.509 1.00 0.00 H new ATOM 465 N GLN A 28 -11.084 12.273 -0.389 1.00 0.00 N ATOM 466 CA GLN A 28 -11.087 11.009 0.412 1.00 0.00 C ATOM 467 C GLN A 28 -11.090 9.780 -0.499 1.00 0.00 C ATOM 468 O GLN A 28 -12.130 9.285 -0.888 1.00 0.00 O ATOM 469 CB GLN A 28 -12.376 11.065 1.233 1.00 0.00 C ATOM 470 CG GLN A 28 -12.612 9.711 1.903 1.00 0.00 C ATOM 471 CD GLN A 28 -13.120 9.928 3.329 1.00 0.00 C ATOM 472 OE1 GLN A 28 -14.068 10.657 3.546 1.00 0.00 O ATOM 473 NE2 GLN A 28 -12.524 9.322 4.320 1.00 0.00 N ATOM 0 H GLN A 28 -11.608 13.043 0.026 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.199 10.927 1.038 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.306 11.849 1.987 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.219 11.316 0.590 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.338 9.132 1.331 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.687 9.135 1.919 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.728 8.710 4.139 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.854 9.461 5.275 1.00 0.00 H new ATOM 482 N THR A 29 -9.933 9.281 -0.842 1.00 0.00 N ATOM 483 CA THR A 29 -9.878 8.081 -1.728 1.00 0.00 C ATOM 484 C THR A 29 -8.699 7.183 -1.341 1.00 0.00 C ATOM 485 O THR A 29 -7.598 7.358 -1.825 1.00 0.00 O ATOM 486 CB THR A 29 -9.691 8.634 -3.142 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.886 9.282 -3.556 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.372 7.486 -4.102 1.00 0.00 C ATOM 0 H THR A 29 -9.028 9.649 -0.549 1.00 0.00 H new ATOM 0 HA THR A 29 -10.778 7.471 -1.646 1.00 0.00 H new ATOM 0 HB THR A 29 -8.868 9.349 -3.148 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.694 9.864 -4.321 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.239 7.880 -5.109 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.456 6.989 -3.783 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.194 6.770 -4.098 1.00 0.00 H new ATOM 496 N PRO A 30 -8.978 6.248 -0.475 1.00 0.00 N ATOM 497 CA PRO A 30 -7.939 5.303 -0.013 1.00 0.00 C ATOM 498 C PRO A 30 -7.739 4.184 -1.041 1.00 0.00 C ATOM 499 O PRO A 30 -8.687 3.617 -1.549 1.00 0.00 O ATOM 500 CB PRO A 30 -8.518 4.745 1.282 1.00 0.00 C ATOM 501 CG PRO A 30 -10.004 4.893 1.152 1.00 0.00 C ATOM 502 CD PRO A 30 -10.277 5.991 0.151 1.00 0.00 C ATOM 0 HA PRO A 30 -6.964 5.771 0.124 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.238 3.701 1.419 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.143 5.292 2.147 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.453 3.956 0.822 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.449 5.137 2.117 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.018 5.681 -0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.666 6.885 0.639 1.00 0.00 H new ATOM 510 N SER A 31 -6.513 3.860 -1.347 1.00 0.00 N ATOM 511 CA SER A 31 -6.250 2.776 -2.337 1.00 0.00 C ATOM 512 C SER A 31 -5.049 1.940 -1.888 1.00 0.00 C ATOM 513 O SER A 31 -3.929 2.411 -1.864 1.00 0.00 O ATOM 514 CB SER A 31 -5.946 3.498 -3.648 1.00 0.00 C ATOM 515 OG SER A 31 -7.139 3.613 -4.410 1.00 0.00 O ATOM 0 H SER A 31 -5.680 4.299 -0.954 1.00 0.00 H new ATOM 0 HA SER A 31 -7.093 2.093 -2.440 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.534 4.487 -3.445 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.192 2.949 -4.212 1.00 0.00 H new ATOM 0 HG SER A 31 -7.909 3.660 -3.806 1.00 0.00 H new ATOM 521 N CYS A 32 -5.273 0.708 -1.524 1.00 0.00 N ATOM 522 CA CYS A 32 -4.140 -0.149 -1.067 1.00 0.00 C ATOM 523 C CYS A 32 -3.652 -1.054 -2.202 1.00 0.00 C ATOM 524 O CYS A 32 -4.425 -1.531 -3.010 1.00 0.00 O ATOM 525 CB CYS A 32 -4.716 -0.987 0.074 1.00 0.00 C ATOM 526 SG CYS A 32 -6.062 -2.020 -0.555 1.00 0.00 S ATOM 0 H CYS A 32 -6.188 0.257 -1.523 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.282 0.444 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.937 -1.612 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.083 -0.336 0.868 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.923 -2.180 -1.838 1.00 0.00 H new ATOM 531 N VAL A 33 -2.371 -1.297 -2.260 1.00 0.00 N ATOM 532 CA VAL A 33 -1.816 -2.174 -3.331 1.00 0.00 C ATOM 533 C VAL A 33 -0.659 -3.002 -2.766 1.00 0.00 C ATOM 534 O VAL A 33 0.262 -2.475 -2.171 1.00 0.00 O ATOM 535 CB VAL A 33 -1.322 -1.216 -4.414 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.914 -2.013 -5.653 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.445 -0.243 -4.783 1.00 0.00 C ATOM 0 H VAL A 33 -1.681 -0.924 -1.608 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.552 -2.875 -3.725 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.463 -0.658 -4.041 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.562 -1.330 -6.426 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.116 -2.708 -5.392 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.773 -2.570 -6.026 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.094 0.441 -5.556 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.303 -0.802 -5.156 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.738 0.326 -3.901 1.00 0.00 H new ATOM 547 N CYS A 34 -0.703 -4.295 -2.933 1.00 0.00 N ATOM 548 CA CYS A 34 0.390 -5.154 -2.390 1.00 0.00 C ATOM 549 C CYS A 34 1.342 -5.591 -3.505 1.00 0.00 C ATOM 550 O CYS A 34 1.031 -5.496 -4.675 1.00 0.00 O ATOM 551 CB CYS A 34 -0.328 -6.365 -1.794 1.00 0.00 C ATOM 552 SG CYS A 34 -1.685 -5.800 -0.741 1.00 0.00 S ATOM 0 H CYS A 34 -1.447 -4.794 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 34 0.997 -4.628 -1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.712 -7.002 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.371 -6.967 -1.213 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.094 -6.783 0.004 1.00 0.00 H new ATOM 557 N ASP A 35 2.501 -6.072 -3.145 1.00 0.00 N ATOM 558 CA ASP A 35 3.476 -6.519 -4.182 1.00 0.00 C ATOM 559 C ASP A 35 2.898 -7.698 -4.970 1.00 0.00 C ATOM 560 O ASP A 35 2.650 -8.755 -4.430 1.00 0.00 O ATOM 561 CB ASP A 35 4.716 -6.954 -3.398 1.00 0.00 C ATOM 562 CG ASP A 35 5.636 -5.750 -3.188 1.00 0.00 C ATOM 563 OD1 ASP A 35 6.440 -5.484 -4.066 1.00 0.00 O ATOM 564 OD2 ASP A 35 5.521 -5.115 -2.153 1.00 0.00 O ATOM 0 H ASP A 35 2.815 -6.175 -2.180 1.00 0.00 H new ATOM 0 HA ASP A 35 3.705 -5.734 -4.903 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.422 -7.373 -2.435 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.245 -7.739 -3.939 1.00 0.00 H new ATOM 569 N GLU A 36 2.679 -7.521 -6.245 1.00 0.00 N ATOM 570 CA GLU A 36 2.112 -8.629 -7.065 1.00 0.00 C ATOM 571 C GLU A 36 2.780 -9.959 -6.704 1.00 0.00 C ATOM 572 O GLU A 36 2.173 -11.009 -6.777 1.00 0.00 O ATOM 573 CB GLU A 36 2.420 -8.249 -8.515 1.00 0.00 C ATOM 574 CG GLU A 36 3.919 -7.986 -8.668 1.00 0.00 C ATOM 575 CD GLU A 36 4.158 -7.104 -9.895 1.00 0.00 C ATOM 576 OE1 GLU A 36 3.758 -5.952 -9.859 1.00 0.00 O ATOM 577 OE2 GLU A 36 4.738 -7.596 -10.849 1.00 0.00 O ATOM 0 H GLU A 36 2.868 -6.657 -6.754 1.00 0.00 H new ATOM 0 HA GLU A 36 1.043 -8.758 -6.895 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.111 -9.051 -9.185 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.854 -7.361 -8.797 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.307 -7.497 -7.774 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.456 -8.929 -8.774 1.00 0.00 H new ATOM 584 N GLY A 37 4.025 -9.925 -6.313 1.00 0.00 N ATOM 585 CA GLY A 37 4.725 -11.190 -5.949 1.00 0.00 C ATOM 586 C GLY A 37 4.529 -11.474 -4.457 1.00 0.00 C ATOM 587 O GLY A 37 5.451 -11.851 -3.763 1.00 0.00 O ATOM 0 H GLY A 37 4.587 -9.078 -6.230 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.334 -12.017 -6.541 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.788 -11.108 -6.178 1.00 0.00 H new ATOM 591 N TYR A 38 3.336 -11.294 -3.960 1.00 0.00 N ATOM 592 CA TYR A 38 3.086 -11.553 -2.511 1.00 0.00 C ATOM 593 C TYR A 38 1.926 -12.544 -2.336 1.00 0.00 C ATOM 594 O TYR A 38 1.231 -12.874 -3.275 1.00 0.00 O ATOM 595 CB TYR A 38 2.750 -10.174 -1.915 1.00 0.00 C ATOM 596 CG TYR A 38 1.255 -9.929 -1.928 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.550 -9.915 -3.139 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.576 -9.715 -0.723 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.831 -9.687 -3.143 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.806 -9.488 -0.728 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.509 -9.473 -1.938 1.00 0.00 C ATOM 602 OH TYR A 38 -2.871 -9.249 -1.942 1.00 0.00 O ATOM 0 H TYR A 38 2.524 -10.980 -4.492 1.00 0.00 H new ATOM 0 HA TYR A 38 3.944 -12.004 -2.012 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.123 -10.114 -0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.255 -9.394 -2.485 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.072 -10.080 -4.070 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.118 -9.725 0.211 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.374 -9.676 -4.077 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.329 -9.324 0.202 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.184 -9.120 -1.022 1.00 0.00 H new ATOM 612 N ILE A 39 1.716 -13.018 -1.137 1.00 0.00 N ATOM 613 CA ILE A 39 0.603 -13.983 -0.901 1.00 0.00 C ATOM 614 C ILE A 39 0.068 -13.833 0.527 1.00 0.00 C ATOM 615 O ILE A 39 0.810 -13.573 1.453 1.00 0.00 O ATOM 616 CB ILE A 39 1.226 -15.365 -1.098 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.438 -15.621 -2.592 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.290 -16.433 -0.527 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.060 -17.004 -2.791 1.00 0.00 C ATOM 0 H ILE A 39 2.266 -12.779 -0.312 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.237 -13.817 -1.575 1.00 0.00 H new ATOM 0 HB ILE A 39 2.185 -15.407 -0.582 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.487 -15.559 -3.121 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.088 -14.854 -3.014 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.734 -17.419 -0.667 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.137 -16.252 0.537 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.669 -16.390 -1.043 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.211 -17.186 -3.855 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.020 -17.049 -2.276 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.394 -17.765 -2.384 1.00 0.00 H new ATOM 631 N GLY A 40 -1.214 -13.993 0.710 1.00 0.00 N ATOM 632 CA GLY A 40 -1.795 -13.856 2.077 1.00 0.00 C ATOM 633 C GLY A 40 -2.899 -12.798 2.057 1.00 0.00 C ATOM 634 O GLY A 40 -2.876 -11.879 1.263 1.00 0.00 O ATOM 0 H GLY A 40 -1.884 -14.212 -0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.199 -14.812 2.410 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.018 -13.573 2.787 1.00 0.00 H new ATOM 638 N ALA A 41 -3.868 -12.921 2.922 1.00 0.00 N ATOM 639 CA ALA A 41 -4.974 -11.921 2.949 1.00 0.00 C ATOM 640 C ALA A 41 -4.456 -10.572 3.454 1.00 0.00 C ATOM 641 O ALA A 41 -4.670 -9.544 2.841 1.00 0.00 O ATOM 642 CB ALA A 41 -6.007 -12.497 3.918 1.00 0.00 C ATOM 0 H ALA A 41 -3.942 -13.670 3.611 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.397 -11.747 1.960 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.855 -11.816 3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.350 -13.465 3.552 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.554 -12.621 4.902 1.00 0.00 H new ATOM 648 N ARG A 42 -3.772 -10.566 4.566 1.00 0.00 N ATOM 649 CA ARG A 42 -3.238 -9.283 5.105 1.00 0.00 C ATOM 650 C ARG A 42 -1.837 -9.026 4.547 1.00 0.00 C ATOM 651 O ARG A 42 -1.114 -8.168 5.020 1.00 0.00 O ATOM 652 CB ARG A 42 -3.192 -9.478 6.621 1.00 0.00 C ATOM 653 CG ARG A 42 -4.454 -8.882 7.250 1.00 0.00 C ATOM 654 CD ARG A 42 -4.442 -9.128 8.760 1.00 0.00 C ATOM 655 NE ARG A 42 -5.709 -8.524 9.257 1.00 0.00 N ATOM 656 CZ ARG A 42 -5.721 -7.870 10.386 1.00 0.00 C ATOM 657 NH1 ARG A 42 -5.052 -8.325 11.410 1.00 0.00 N ATOM 658 NH2 ARG A 42 -6.402 -6.761 10.491 1.00 0.00 N ATOM 0 H ARG A 42 -3.560 -11.393 5.124 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.852 -8.426 4.828 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.120 -10.539 6.860 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.305 -8.997 7.034 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.503 -7.812 7.046 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.341 -9.332 6.805 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.397 -10.193 8.986 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -3.573 -8.665 9.229 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.568 -8.621 8.715 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.520 -9.191 11.327 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.061 -7.814 12.293 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.925 -6.406 9.690 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.411 -6.250 11.374 1.00 0.00 H new ATOM 672 N CYS A 43 -1.450 -9.765 3.543 1.00 0.00 N ATOM 673 CA CYS A 43 -0.097 -9.571 2.945 1.00 0.00 C ATOM 674 C CYS A 43 0.980 -9.971 3.955 1.00 0.00 C ATOM 675 O CYS A 43 1.837 -9.185 4.308 1.00 0.00 O ATOM 676 CB CYS A 43 -0.001 -8.077 2.619 1.00 0.00 C ATOM 677 SG CYS A 43 -1.561 -7.496 1.904 1.00 0.00 S ATOM 0 H CYS A 43 -2.013 -10.497 3.110 1.00 0.00 H new ATOM 0 HA CYS A 43 0.050 -10.183 2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.226 -7.513 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.817 -7.901 1.920 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.367 -6.358 1.307 1.00 0.00 H new ATOM 682 N GLU A 44 0.939 -11.187 4.429 1.00 0.00 N ATOM 683 CA GLU A 44 1.955 -11.637 5.422 1.00 0.00 C ATOM 684 C GLU A 44 2.935 -12.624 4.780 1.00 0.00 C ATOM 685 O GLU A 44 3.973 -12.927 5.330 1.00 0.00 O ATOM 686 CB GLU A 44 1.151 -12.330 6.523 1.00 0.00 C ATOM 687 CG GLU A 44 0.277 -11.302 7.243 1.00 0.00 C ATOM 688 CD GLU A 44 0.933 -10.918 8.571 1.00 0.00 C ATOM 689 OE1 GLU A 44 2.133 -11.102 8.692 1.00 0.00 O ATOM 690 OE2 GLU A 44 0.224 -10.447 9.445 1.00 0.00 O ATOM 0 H GLU A 44 0.245 -11.888 4.171 1.00 0.00 H new ATOM 0 HA GLU A 44 2.548 -10.806 5.804 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.528 -13.115 6.094 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.825 -12.810 7.232 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.148 -10.417 6.619 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.716 -11.714 7.421 1.00 0.00 H new ATOM 697 N ARG A 45 2.612 -13.132 3.622 1.00 0.00 N ATOM 698 CA ARG A 45 3.530 -14.103 2.956 1.00 0.00 C ATOM 699 C ARG A 45 4.068 -13.519 1.646 1.00 0.00 C ATOM 700 O ARG A 45 3.656 -12.464 1.208 1.00 0.00 O ATOM 701 CB ARG A 45 2.668 -15.336 2.680 1.00 0.00 C ATOM 702 CG ARG A 45 3.078 -16.468 3.625 1.00 0.00 C ATOM 703 CD ARG A 45 2.434 -16.249 4.995 1.00 0.00 C ATOM 704 NE ARG A 45 1.126 -16.958 4.922 1.00 0.00 N ATOM 705 CZ ARG A 45 0.764 -17.760 5.885 1.00 0.00 C ATOM 706 NH1 ARG A 45 1.131 -17.513 7.113 1.00 0.00 N ATOM 707 NH2 ARG A 45 0.036 -18.811 5.620 1.00 0.00 N ATOM 0 H ARG A 45 1.756 -12.919 3.109 1.00 0.00 H new ATOM 0 HA ARG A 45 4.397 -14.339 3.574 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.614 -15.095 2.820 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.788 -15.652 1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.767 -17.429 3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.163 -16.499 3.723 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.057 -16.652 5.793 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.297 -15.188 5.202 1.00 0.00 H new ATOM 0 HE ARG A 45 0.513 -16.816 4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.701 -16.693 7.320 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.848 -18.140 7.866 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.250 -19.005 4.660 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.247 -19.438 6.373 1.00 0.00 H new ATOM 721 N VAL A 46 4.988 -14.201 1.020 1.00 0.00 N ATOM 722 CA VAL A 46 5.556 -13.691 -0.260 1.00 0.00 C ATOM 723 C VAL A 46 5.859 -14.859 -1.203 1.00 0.00 C ATOM 724 O VAL A 46 6.063 -15.977 -0.774 1.00 0.00 O ATOM 725 CB VAL A 46 6.847 -12.973 0.136 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.762 -13.942 0.886 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.558 -12.476 -1.124 1.00 0.00 C ATOM 0 H VAL A 46 5.371 -15.090 1.340 1.00 0.00 H new ATOM 0 HA VAL A 46 4.867 -13.028 -0.784 1.00 0.00 H new ATOM 0 HB VAL A 46 6.609 -12.127 0.780 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.682 -13.430 1.168 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.256 -14.299 1.783 1.00 0.00 H new ATOM 0 HG13 VAL A 46 8.001 -14.789 0.242 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.479 -11.964 -0.844 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.795 -13.324 -1.766 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.907 -11.785 -1.661 1.00 0.00 H new