USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 438 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 38 CYS SG : rot 178:sc= -1.78! USER MOD Set 1.2: A 41 CYS SG : rot -125:sc= -6.62! USER MOD Set 1.3: A 59 CYS SG : rot 158:sc= -5.82! USER MOD Set 1.4: A 61 HIS : no HD1:sc= -1.15! C(o=-15!,f=-19!) USER MOD Set 2.1: A 26 SER OG : rot -90:sc= -0.224 USER MOD Set 2.2: A 31 TYR OH : rot 15:sc= -0.897 USER MOD Set 3.1: A 10 CYS SG : rot -90:sc= -2.6! USER MOD Set 3.2: A 13 CYS SG : rot -134:sc= -5.1! USER MOD Set 3.3: A 32 HIS : no HD1:sc= -2.47! C(o=-15!,f=-20!) USER MOD Set 3.4: A 35 CYS SG : rot 153:sc= -5.24! USER MOD Set 4.1: A 9 THR OG1 : rot -130:sc= 0.0467 USER MOD Set 4.2: A 14 LYS NZ :NH3+ -173:sc= 0.0468 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 144:sc= 1.17 (180deg=0.372) USER MOD Single : A 25 ASN : amide:sc= -1.35 K(o=-1.4,f=-3) USER MOD Single : A 27 ASN : amide:sc= -1.36 K(o=-1.4,f=-2.8) USER MOD Single : A 34 GLN : amide:sc= -0.411 X(o=-0.41,f=0) USER MOD Single : A 40 GLN : amide:sc= 0.86 K(o=0.86,f=-0.32) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0.042) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -172:sc= -3.86! (180deg=-4.15!) USER MOD Single : A 58 TYR OH : rot -130:sc= -0.315 USER MOD Single : A 64 GLN : amide:sc= -1.35! C(o=-1.3!,f=-1.8!) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.931 -13.203 -7.969 1.00 0.00 N ATOM 93 CA ALA A 8 3.263 -12.277 -7.007 1.00 0.00 C ATOM 94 C ALA A 8 2.008 -11.686 -7.658 1.00 0.00 C ATOM 95 O ALA A 8 1.710 -11.954 -8.807 1.00 0.00 O ATOM 96 CB ALA A 8 4.228 -11.148 -6.634 1.00 0.00 C ATOM 0 HA ALA A 8 2.981 -12.825 -6.108 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.742 -10.471 -5.932 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.121 -11.570 -6.172 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.509 -10.598 -7.532 1.00 0.00 H new ATOM 102 N THR A 9 1.270 -10.884 -6.931 1.00 0.00 N ATOM 103 CA THR A 9 0.034 -10.274 -7.506 1.00 0.00 C ATOM 104 C THR A 9 0.112 -8.749 -7.398 1.00 0.00 C ATOM 105 O THR A 9 0.839 -8.211 -6.584 1.00 0.00 O ATOM 106 CB THR A 9 -1.193 -10.777 -6.737 1.00 0.00 C ATOM 107 OG1 THR A 9 -1.088 -10.391 -5.372 1.00 0.00 O ATOM 108 CG2 THR A 9 -1.275 -12.303 -6.830 1.00 0.00 C ATOM 0 H THR A 9 1.471 -10.626 -5.965 1.00 0.00 H new ATOM 0 HA THR A 9 -0.052 -10.558 -8.555 1.00 0.00 H new ATOM 0 HB THR A 9 -2.092 -10.342 -7.172 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.247 -11.170 -4.799 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.149 -12.655 -6.282 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.359 -12.600 -7.875 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.375 -12.743 -6.399 1.00 0.00 H new ATOM 116 N CYS A 10 -0.630 -8.053 -8.221 1.00 0.00 N ATOM 117 CA CYS A 10 -0.606 -6.557 -8.188 1.00 0.00 C ATOM 118 C CYS A 10 -1.133 -6.042 -6.848 1.00 0.00 C ATOM 119 O CYS A 10 -1.797 -6.741 -6.115 1.00 0.00 O ATOM 120 CB CYS A 10 -1.467 -6.014 -9.325 1.00 0.00 C ATOM 121 SG CYS A 10 -1.192 -4.237 -9.510 1.00 0.00 S ATOM 0 H CYS A 10 -1.255 -8.458 -8.918 1.00 0.00 H new ATOM 0 HA CYS A 10 0.422 -6.216 -8.309 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.223 -6.527 -10.255 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.520 -6.209 -9.121 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.034 -3.587 -8.763 1.00 0.00 H new ATOM 126 N GLU A 11 -0.827 -4.818 -6.524 1.00 0.00 N ATOM 127 CA GLU A 11 -1.286 -4.242 -5.230 1.00 0.00 C ATOM 128 C GLU A 11 -2.789 -3.947 -5.280 1.00 0.00 C ATOM 129 O GLU A 11 -3.565 -4.488 -4.516 1.00 0.00 O ATOM 130 CB GLU A 11 -0.522 -2.937 -4.975 1.00 0.00 C ATOM 131 CG GLU A 11 -1.205 -2.130 -3.861 1.00 0.00 C ATOM 132 CD GLU A 11 -1.227 -2.949 -2.568 1.00 0.00 C ATOM 133 OE1 GLU A 11 -0.171 -3.121 -1.981 1.00 0.00 O ATOM 134 OE2 GLU A 11 -2.298 -3.390 -2.186 1.00 0.00 O ATOM 0 H GLU A 11 -0.274 -4.187 -7.104 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.096 -4.957 -4.429 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.507 -3.159 -4.694 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.482 -2.346 -5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.673 -1.192 -3.700 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.222 -1.872 -4.157 1.00 0.00 H new ATOM 141 N ARG A 12 -3.191 -3.065 -6.150 1.00 0.00 N ATOM 142 CA ARG A 12 -4.629 -2.686 -6.237 1.00 0.00 C ATOM 143 C ARG A 12 -5.443 -3.740 -6.993 1.00 0.00 C ATOM 144 O ARG A 12 -6.548 -4.068 -6.608 1.00 0.00 O ATOM 145 CB ARG A 12 -4.739 -1.353 -6.977 1.00 0.00 C ATOM 146 CG ARG A 12 -6.087 -0.701 -6.666 1.00 0.00 C ATOM 147 CD ARG A 12 -6.902 -0.572 -7.956 1.00 0.00 C ATOM 148 NE ARG A 12 -8.333 -0.252 -7.633 1.00 0.00 N ATOM 149 CZ ARG A 12 -9.032 -0.990 -6.810 1.00 0.00 C ATOM 150 NH1 ARG A 12 -8.556 -2.118 -6.358 1.00 0.00 N ATOM 151 NH2 ARG A 12 -10.235 -0.618 -6.474 1.00 0.00 N ATOM 0 H ARG A 12 -2.580 -2.586 -6.811 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.027 -2.608 -5.225 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.926 -0.691 -6.677 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.640 -1.513 -8.051 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.633 -1.300 -5.937 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.933 0.282 -6.221 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.479 0.211 -8.585 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.848 -1.501 -8.524 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.771 0.561 -8.066 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.629 -2.433 -6.646 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.110 -2.685 -5.717 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.627 0.244 -6.852 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.785 -1.189 -5.833 1.00 0.00 H new ATOM 165 N CYS A 13 -4.928 -4.243 -8.079 1.00 0.00 N ATOM 166 CA CYS A 13 -5.698 -5.244 -8.874 1.00 0.00 C ATOM 167 C CYS A 13 -5.410 -6.672 -8.395 1.00 0.00 C ATOM 168 O CYS A 13 -6.190 -7.573 -8.634 1.00 0.00 O ATOM 169 CB CYS A 13 -5.321 -5.100 -10.351 1.00 0.00 C ATOM 170 SG CYS A 13 -4.152 -6.398 -10.810 1.00 0.00 S ATOM 0 H CYS A 13 -4.009 -4.006 -8.452 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.764 -5.057 -8.740 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.214 -5.165 -10.972 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.879 -4.120 -10.530 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.180 -5.882 -11.502 1.00 0.00 H new ATOM 175 N LYS A 14 -4.303 -6.893 -7.729 1.00 0.00 N ATOM 176 CA LYS A 14 -3.980 -8.273 -7.249 1.00 0.00 C ATOM 177 C LYS A 14 -3.982 -9.238 -8.435 1.00 0.00 C ATOM 178 O LYS A 14 -4.459 -10.354 -8.344 1.00 0.00 O ATOM 179 CB LYS A 14 -5.017 -8.720 -6.207 1.00 0.00 C ATOM 180 CG LYS A 14 -5.037 -7.732 -5.036 1.00 0.00 C ATOM 181 CD LYS A 14 -3.797 -7.939 -4.158 1.00 0.00 C ATOM 182 CE LYS A 14 -4.071 -9.034 -3.124 1.00 0.00 C ATOM 183 NZ LYS A 14 -2.775 -9.585 -2.634 1.00 0.00 N ATOM 0 H LYS A 14 -3.611 -6.180 -7.498 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.993 -8.273 -6.786 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.005 -8.776 -6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.776 -9.720 -5.847 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.061 -6.709 -5.412 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.941 -7.875 -4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.944 -8.216 -4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.537 -7.008 -3.655 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.645 -8.628 -2.291 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.672 -9.827 -3.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.956 -10.407 -2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.194 -9.878 -3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.270 -8.855 -2.092 1.00 0.00 H new ATOM 197 N GLY A 15 -3.438 -8.818 -9.547 1.00 0.00 N ATOM 198 CA GLY A 15 -3.394 -9.706 -10.741 1.00 0.00 C ATOM 199 C GLY A 15 -2.089 -10.498 -10.719 1.00 0.00 C ATOM 200 O GLY A 15 -1.012 -9.933 -10.692 1.00 0.00 O ATOM 0 H GLY A 15 -3.022 -7.896 -9.678 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.247 -10.385 -10.738 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.461 -9.114 -11.654 1.00 0.00 H new ATOM 204 N GLY A 16 -2.177 -11.803 -10.719 1.00 0.00 N ATOM 205 CA GLY A 16 -0.943 -12.639 -10.690 1.00 0.00 C ATOM 206 C GLY A 16 -0.078 -12.319 -11.910 1.00 0.00 C ATOM 207 O GLY A 16 -0.289 -12.845 -12.986 1.00 0.00 O ATOM 0 H GLY A 16 -3.053 -12.325 -10.738 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.383 -12.448 -9.774 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.208 -13.696 -10.687 1.00 0.00 H new ATOM 211 N PHE A 17 0.895 -11.462 -11.746 1.00 0.00 N ATOM 212 CA PHE A 17 1.784 -11.100 -12.888 1.00 0.00 C ATOM 213 C PHE A 17 3.165 -11.732 -12.686 1.00 0.00 C ATOM 214 O PHE A 17 3.367 -12.529 -11.789 1.00 0.00 O ATOM 215 CB PHE A 17 1.912 -9.568 -12.998 1.00 0.00 C ATOM 216 CG PHE A 17 2.004 -8.909 -11.629 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.498 -9.611 -10.516 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.606 -7.572 -11.481 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.587 -8.979 -9.274 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.701 -6.944 -10.236 1.00 0.00 C ATOM 221 CZ PHE A 17 2.191 -7.649 -9.135 1.00 0.00 C ATOM 0 H PHE A 17 1.113 -10.995 -10.866 1.00 0.00 H new ATOM 0 HA PHE A 17 1.349 -11.479 -13.813 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.798 -9.318 -13.582 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.052 -9.169 -13.536 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.809 -10.640 -10.621 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.225 -7.026 -12.332 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.963 -9.521 -8.419 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.396 -5.914 -10.126 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.264 -7.163 -8.173 1.00 0.00 H new ATOM 231 N ALA A 18 4.118 -11.388 -13.517 1.00 0.00 N ATOM 232 CA ALA A 18 5.483 -11.975 -13.374 1.00 0.00 C ATOM 233 C ALA A 18 6.445 -11.353 -14.403 1.00 0.00 C ATOM 234 O ALA A 18 7.483 -10.843 -14.029 1.00 0.00 O ATOM 235 CB ALA A 18 5.420 -13.494 -13.578 1.00 0.00 C ATOM 0 H ALA A 18 4.008 -10.727 -14.286 1.00 0.00 H new ATOM 0 HA ALA A 18 5.853 -11.759 -12.372 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.419 -13.917 -13.473 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.759 -13.934 -12.832 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.037 -13.712 -14.575 1.00 0.00 H new ATOM 241 N PRO A 19 6.083 -11.413 -15.672 1.00 0.00 N ATOM 242 CA PRO A 19 6.928 -10.855 -16.749 1.00 0.00 C ATOM 243 C PRO A 19 7.153 -9.353 -16.538 1.00 0.00 C ATOM 244 O PRO A 19 6.326 -8.665 -15.974 1.00 0.00 O ATOM 245 CB PRO A 19 6.139 -11.109 -18.042 1.00 0.00 C ATOM 246 CG PRO A 19 4.835 -11.854 -17.662 1.00 0.00 C ATOM 247 CD PRO A 19 4.823 -12.031 -16.135 1.00 0.00 C ATOM 0 HA PRO A 19 7.916 -11.315 -16.775 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.910 -10.167 -18.541 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.729 -11.703 -18.739 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.963 -11.288 -17.988 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.790 -12.823 -18.159 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.956 -11.545 -15.687 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.775 -13.085 -15.860 1.00 0.00 H new ATOM 255 N ALA A 20 8.271 -8.845 -16.991 1.00 0.00 N ATOM 256 CA ALA A 20 8.567 -7.389 -16.823 1.00 0.00 C ATOM 257 C ALA A 20 7.524 -6.551 -17.572 1.00 0.00 C ATOM 258 O ALA A 20 7.430 -5.353 -17.384 1.00 0.00 O ATOM 259 CB ALA A 20 9.958 -7.088 -17.384 1.00 0.00 C ATOM 0 H ALA A 20 8.995 -9.378 -17.472 1.00 0.00 H new ATOM 0 HA ALA A 20 8.533 -7.137 -15.763 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.177 -6.027 -17.263 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.702 -7.676 -16.847 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.987 -7.346 -18.443 1.00 0.00 H new ATOM 265 N GLU A 21 6.739 -7.171 -18.413 1.00 0.00 N ATOM 266 CA GLU A 21 5.700 -6.416 -19.170 1.00 0.00 C ATOM 267 C GLU A 21 4.477 -6.222 -18.274 1.00 0.00 C ATOM 268 O GLU A 21 3.905 -5.152 -18.208 1.00 0.00 O ATOM 269 CB GLU A 21 5.306 -7.213 -20.419 1.00 0.00 C ATOM 270 CG GLU A 21 4.190 -6.482 -21.175 1.00 0.00 C ATOM 271 CD GLU A 21 2.831 -7.077 -20.791 1.00 0.00 C ATOM 272 OE1 GLU A 21 2.550 -8.185 -21.218 1.00 0.00 O ATOM 273 OE2 GLU A 21 2.096 -6.415 -20.077 1.00 0.00 O ATOM 0 H GLU A 21 6.774 -8.172 -18.608 1.00 0.00 H new ATOM 0 HA GLU A 21 6.089 -5.444 -19.472 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.173 -7.341 -21.067 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.971 -8.210 -20.134 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.213 -5.418 -20.937 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.346 -6.572 -22.250 1.00 0.00 H new ATOM 280 N LYS A 22 4.077 -7.257 -17.584 1.00 0.00 N ATOM 281 CA LYS A 22 2.892 -7.152 -16.688 1.00 0.00 C ATOM 282 C LYS A 22 3.351 -6.796 -15.273 1.00 0.00 C ATOM 283 O LYS A 22 2.725 -6.014 -14.584 1.00 0.00 O ATOM 284 CB LYS A 22 2.151 -8.492 -16.666 1.00 0.00 C ATOM 285 CG LYS A 22 1.811 -8.912 -18.099 1.00 0.00 C ATOM 286 CD LYS A 22 1.121 -10.278 -18.087 1.00 0.00 C ATOM 287 CE LYS A 22 0.775 -10.691 -19.521 1.00 0.00 C ATOM 288 NZ LYS A 22 2.018 -10.727 -20.343 1.00 0.00 N ATOM 0 H LYS A 22 4.523 -8.174 -17.604 1.00 0.00 H new ATOM 0 HA LYS A 22 2.224 -6.374 -17.057 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.769 -9.253 -16.190 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.239 -8.406 -16.075 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.160 -8.169 -18.561 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.719 -8.958 -18.700 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.774 -11.022 -17.631 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.215 -10.234 -17.482 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.297 -11.670 -19.523 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.062 -9.987 -19.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.960 -11.509 -21.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.122 -9.827 -20.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.840 -10.870 -19.723 1.00 0.00 H new ATOM 302 N ILE A 23 4.443 -7.364 -14.834 1.00 0.00 N ATOM 303 CA ILE A 23 4.946 -7.061 -13.465 1.00 0.00 C ATOM 304 C ILE A 23 5.677 -5.713 -13.481 1.00 0.00 C ATOM 305 O ILE A 23 6.526 -5.463 -14.316 1.00 0.00 O ATOM 306 CB ILE A 23 5.896 -8.189 -13.003 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.484 -8.675 -11.607 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.350 -7.701 -12.953 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.441 -7.498 -10.626 1.00 0.00 C ATOM 0 H ILE A 23 5.008 -8.026 -15.366 1.00 0.00 H new ATOM 0 HA ILE A 23 4.111 -7.001 -12.767 1.00 0.00 H new ATOM 0 HB ILE A 23 5.824 -9.006 -13.721 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.506 -9.153 -11.655 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.189 -9.427 -11.253 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.996 -8.515 -12.625 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.657 -7.371 -13.945 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.431 -6.869 -12.253 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.147 -7.857 -9.640 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.427 -7.038 -10.566 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.718 -6.761 -10.974 1.00 0.00 H new ATOM 321 N VAL A 24 5.353 -4.850 -12.559 1.00 0.00 N ATOM 322 CA VAL A 24 6.023 -3.519 -12.495 1.00 0.00 C ATOM 323 C VAL A 24 6.205 -3.149 -11.027 1.00 0.00 C ATOM 324 O VAL A 24 5.252 -2.852 -10.338 1.00 0.00 O ATOM 325 CB VAL A 24 5.158 -2.450 -13.179 1.00 0.00 C ATOM 326 CG1 VAL A 24 6.035 -1.254 -13.562 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.509 -3.026 -14.442 1.00 0.00 C ATOM 0 H VAL A 24 4.647 -5.010 -11.841 1.00 0.00 H new ATOM 0 HA VAL A 24 6.985 -3.569 -13.006 1.00 0.00 H new ATOM 0 HB VAL A 24 4.377 -2.131 -12.489 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.422 -0.494 -14.048 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.490 -0.834 -12.665 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.818 -1.581 -14.247 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.898 -2.260 -14.919 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.286 -3.353 -15.133 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.881 -3.875 -14.173 1.00 0.00 H new ATOM 337 N ASN A 25 7.413 -3.171 -10.538 1.00 0.00 N ATOM 338 CA ASN A 25 7.641 -2.822 -9.109 1.00 0.00 C ATOM 339 C ASN A 25 8.082 -1.365 -9.008 1.00 0.00 C ATOM 340 O ASN A 25 8.707 -0.830 -9.903 1.00 0.00 O ATOM 341 CB ASN A 25 8.718 -3.738 -8.520 1.00 0.00 C ATOM 342 CG ASN A 25 9.335 -3.093 -7.275 1.00 0.00 C ATOM 343 OD1 ASN A 25 8.929 -3.378 -6.166 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.305 -2.232 -7.410 1.00 0.00 N ATOM 0 H ASN A 25 8.251 -3.415 -11.065 1.00 0.00 H new ATOM 0 HA ASN A 25 6.716 -2.957 -8.548 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.283 -4.704 -8.261 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.493 -3.926 -9.263 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.721 -1.799 -6.585 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.647 -1.991 -8.340 1.00 0.00 H new ATOM 351 N SER A 26 7.759 -0.725 -7.921 1.00 0.00 N ATOM 352 CA SER A 26 8.153 0.697 -7.746 1.00 0.00 C ATOM 353 C SER A 26 8.199 1.021 -6.252 1.00 0.00 C ATOM 354 O SER A 26 7.260 0.765 -5.520 1.00 0.00 O ATOM 355 CB SER A 26 7.133 1.598 -8.453 1.00 0.00 C ATOM 356 OG SER A 26 6.080 1.920 -7.555 1.00 0.00 O ATOM 0 H SER A 26 7.237 -1.128 -7.143 1.00 0.00 H new ATOM 0 HA SER A 26 9.137 0.869 -8.181 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.618 2.509 -8.803 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.733 1.092 -9.332 1.00 0.00 H new ATOM 0 HG SER A 26 5.367 1.252 -7.633 1.00 0.00 H new ATOM 362 N ASN A 27 9.293 1.576 -5.799 1.00 0.00 N ATOM 363 CA ASN A 27 9.431 1.926 -4.353 1.00 0.00 C ATOM 364 C ASN A 27 9.351 0.662 -3.484 1.00 0.00 C ATOM 365 O ASN A 27 9.458 0.732 -2.274 1.00 0.00 O ATOM 366 CB ASN A 27 8.324 2.908 -3.953 1.00 0.00 C ATOM 367 CG ASN A 27 8.896 4.326 -3.899 1.00 0.00 C ATOM 368 OD1 ASN A 27 9.498 4.714 -2.918 1.00 0.00 O ATOM 369 ND2 ASN A 27 8.730 5.122 -4.919 1.00 0.00 N ATOM 0 H ASN A 27 10.104 1.804 -6.374 1.00 0.00 H new ATOM 0 HA ASN A 27 10.403 2.393 -4.195 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.505 2.862 -4.671 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.912 2.633 -2.982 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.106 6.070 -4.893 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.225 4.796 -5.743 1.00 0.00 H new ATOM 376 N GLY A 28 9.180 -0.493 -4.084 1.00 0.00 N ATOM 377 CA GLY A 28 9.112 -1.754 -3.281 1.00 0.00 C ATOM 378 C GLY A 28 7.792 -2.491 -3.536 1.00 0.00 C ATOM 379 O GLY A 28 7.738 -3.705 -3.492 1.00 0.00 O ATOM 0 H GLY A 28 9.085 -0.616 -5.092 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.951 -2.401 -3.539 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.204 -1.521 -2.220 1.00 0.00 H new ATOM 383 N GLU A 29 6.725 -1.778 -3.793 1.00 0.00 N ATOM 384 CA GLU A 29 5.414 -2.458 -4.034 1.00 0.00 C ATOM 385 C GLU A 29 5.341 -2.955 -5.482 1.00 0.00 C ATOM 386 O GLU A 29 6.212 -2.687 -6.286 1.00 0.00 O ATOM 387 CB GLU A 29 4.270 -1.475 -3.778 1.00 0.00 C ATOM 388 CG GLU A 29 3.323 -2.041 -2.716 1.00 0.00 C ATOM 389 CD GLU A 29 2.142 -1.084 -2.519 1.00 0.00 C ATOM 390 OE1 GLU A 29 1.624 -0.596 -3.512 1.00 0.00 O ATOM 391 OE2 GLU A 29 1.775 -0.854 -1.379 1.00 0.00 O ATOM 0 H GLU A 29 6.703 -0.760 -3.846 1.00 0.00 H new ATOM 0 HA GLU A 29 5.325 -3.307 -3.357 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.670 -0.517 -3.447 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.724 -1.290 -4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.962 -3.023 -3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.855 -2.177 -1.775 1.00 0.00 H new ATOM 398 N LEU A 30 4.301 -3.681 -5.813 1.00 0.00 N ATOM 399 CA LEU A 30 4.152 -4.210 -7.202 1.00 0.00 C ATOM 400 C LEU A 30 2.920 -3.584 -7.859 1.00 0.00 C ATOM 401 O LEU A 30 1.888 -3.417 -7.237 1.00 0.00 O ATOM 402 CB LEU A 30 3.958 -5.730 -7.161 1.00 0.00 C ATOM 403 CG LEU A 30 5.138 -6.426 -6.468 1.00 0.00 C ATOM 404 CD1 LEU A 30 6.463 -5.913 -7.040 1.00 0.00 C ATOM 405 CD2 LEU A 30 5.091 -6.161 -4.959 1.00 0.00 C ATOM 0 H LEU A 30 3.545 -3.931 -5.175 1.00 0.00 H new ATOM 0 HA LEU A 30 5.049 -3.964 -7.770 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.034 -5.966 -6.634 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.853 -6.113 -8.176 1.00 0.00 H new ATOM 0 HG LEU A 30 5.065 -7.499 -6.646 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.293 -6.414 -6.541 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.503 -6.122 -8.109 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.537 -4.838 -6.878 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.932 -6.659 -4.476 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.150 -5.088 -4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.157 -6.548 -4.551 1.00 0.00 H new ATOM 417 N TYR A 31 3.022 -3.251 -9.118 1.00 0.00 N ATOM 418 CA TYR A 31 1.863 -2.649 -9.840 1.00 0.00 C ATOM 419 C TYR A 31 1.887 -3.119 -11.296 1.00 0.00 C ATOM 420 O TYR A 31 2.868 -3.651 -11.775 1.00 0.00 O ATOM 421 CB TYR A 31 1.955 -1.111 -9.842 1.00 0.00 C ATOM 422 CG TYR A 31 2.582 -0.581 -8.570 1.00 0.00 C ATOM 423 CD1 TYR A 31 3.940 -0.797 -8.308 1.00 0.00 C ATOM 424 CD2 TYR A 31 1.806 0.156 -7.665 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.522 -0.278 -7.149 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.388 0.672 -6.501 1.00 0.00 C ATOM 427 CZ TYR A 31 3.747 0.456 -6.246 1.00 0.00 C ATOM 428 OH TYR A 31 4.324 0.977 -5.106 1.00 0.00 O ATOM 0 H TYR A 31 3.864 -3.371 -9.681 1.00 0.00 H new ATOM 0 HA TYR A 31 0.947 -2.958 -9.336 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.542 -0.784 -10.700 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.957 -0.688 -9.959 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.539 -1.366 -9.003 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.759 0.326 -7.866 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.571 -0.444 -6.950 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.789 1.236 -5.801 1.00 0.00 H new ATOM 0 HH TYR A 31 5.300 0.954 -5.194 1.00 0.00 H new ATOM 438 N HIS A 32 0.821 -2.885 -12.006 1.00 0.00 N ATOM 439 CA HIS A 32 0.762 -3.258 -13.447 1.00 0.00 C ATOM 440 C HIS A 32 1.051 -2.000 -14.252 1.00 0.00 C ATOM 441 O HIS A 32 1.297 -0.947 -13.699 1.00 0.00 O ATOM 442 CB HIS A 32 -0.644 -3.743 -13.813 1.00 0.00 C ATOM 443 CG HIS A 32 -0.740 -5.229 -13.658 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.491 -5.803 -12.656 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.208 -6.270 -14.377 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.396 -7.138 -12.789 1.00 0.00 C ATOM 447 NE2 HIS A 32 -0.625 -7.477 -13.826 1.00 0.00 N ATOM 0 H HIS A 32 -0.025 -2.445 -11.644 1.00 0.00 H new ATOM 0 HA HIS A 32 1.480 -4.051 -13.655 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.381 -3.256 -13.175 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.877 -3.462 -14.840 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.436 -6.168 -15.238 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.883 -7.849 -12.138 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.392 -8.418 -14.145 1.00 0.00 H new ATOM 455 N GLU A 33 0.995 -2.081 -15.546 1.00 0.00 N ATOM 456 CA GLU A 33 1.241 -0.865 -16.362 1.00 0.00 C ATOM 457 C GLU A 33 -0.004 0.020 -16.285 1.00 0.00 C ATOM 458 O GLU A 33 -0.011 1.148 -16.738 1.00 0.00 O ATOM 459 CB GLU A 33 1.519 -1.259 -17.818 1.00 0.00 C ATOM 460 CG GLU A 33 2.166 -2.649 -17.860 1.00 0.00 C ATOM 461 CD GLU A 33 1.105 -3.706 -18.183 1.00 0.00 C ATOM 462 OE1 GLU A 33 0.801 -3.872 -19.352 1.00 0.00 O ATOM 463 OE2 GLU A 33 0.615 -4.328 -17.254 1.00 0.00 O ATOM 0 H GLU A 33 0.791 -2.930 -16.073 1.00 0.00 H new ATOM 0 HA GLU A 33 2.108 -0.325 -15.982 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.590 -1.262 -18.388 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.177 -0.526 -18.284 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.955 -2.670 -18.612 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.634 -2.871 -16.901 1.00 0.00 H new ATOM 470 N GLN A 34 -1.055 -0.496 -15.700 1.00 0.00 N ATOM 471 CA GLN A 34 -2.317 0.292 -15.570 1.00 0.00 C ATOM 472 C GLN A 34 -2.986 -0.026 -14.226 1.00 0.00 C ATOM 473 O GLN A 34 -4.165 -0.319 -14.162 1.00 0.00 O ATOM 474 CB GLN A 34 -3.267 -0.068 -16.717 1.00 0.00 C ATOM 475 CG GLN A 34 -2.666 0.390 -18.049 1.00 0.00 C ATOM 476 CD GLN A 34 -3.734 0.318 -19.142 1.00 0.00 C ATOM 477 OE1 GLN A 34 -3.691 -0.547 -19.994 1.00 0.00 O ATOM 478 NE2 GLN A 34 -4.698 1.196 -19.153 1.00 0.00 N ATOM 0 H GLN A 34 -1.093 -1.435 -15.304 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.086 1.356 -15.614 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.439 -1.144 -16.736 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.236 0.407 -16.562 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.290 1.409 -17.959 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.817 -0.241 -18.313 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -4.734 1.922 -18.438 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.416 1.156 -19.877 1.00 0.00 H new ATOM 487 N CYS A 35 -2.242 0.044 -13.153 1.00 0.00 N ATOM 488 CA CYS A 35 -2.829 -0.239 -11.806 1.00 0.00 C ATOM 489 C CYS A 35 -2.309 0.796 -10.805 1.00 0.00 C ATOM 490 O CYS A 35 -2.856 0.957 -9.732 1.00 0.00 O ATOM 491 CB CYS A 35 -2.425 -1.640 -11.343 1.00 0.00 C ATOM 492 SG CYS A 35 -3.456 -2.889 -12.156 1.00 0.00 S ATOM 0 H CYS A 35 -1.251 0.285 -13.150 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.916 -0.184 -11.867 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.375 -1.818 -11.574 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.531 -1.718 -10.261 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.799 -4.008 -12.238 1.00 0.00 H new ATOM 497 N PHE A 36 -1.261 1.503 -11.157 1.00 0.00 N ATOM 498 CA PHE A 36 -0.699 2.546 -10.243 1.00 0.00 C ATOM 499 C PHE A 36 -1.853 3.387 -9.681 1.00 0.00 C ATOM 500 O PHE A 36 -2.456 4.168 -10.389 1.00 0.00 O ATOM 501 CB PHE A 36 0.250 3.443 -11.044 1.00 0.00 C ATOM 502 CG PHE A 36 1.589 2.759 -11.211 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.701 1.612 -12.006 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.718 3.275 -10.571 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.944 0.985 -12.158 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.961 2.648 -10.723 1.00 0.00 C ATOM 507 CZ PHE A 36 4.073 1.503 -11.515 1.00 0.00 C ATOM 0 H PHE A 36 -0.768 1.401 -12.044 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.155 2.079 -9.422 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.181 3.661 -12.021 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.381 4.397 -10.533 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.829 1.211 -12.502 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.632 4.160 -9.957 1.00 0.00 H new ATOM 0 HE1 PHE A 36 3.031 0.101 -12.772 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.833 3.050 -10.228 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.031 1.018 -11.631 1.00 0.00 H new ATOM 517 N VAL A 37 -2.178 3.217 -8.422 1.00 0.00 N ATOM 518 CA VAL A 37 -3.315 3.990 -7.824 1.00 0.00 C ATOM 519 C VAL A 37 -2.829 4.914 -6.709 1.00 0.00 C ATOM 520 O VAL A 37 -1.723 4.804 -6.217 1.00 0.00 O ATOM 521 CB VAL A 37 -4.366 3.036 -7.237 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.513 2.855 -8.232 1.00 0.00 C ATOM 523 CG2 VAL A 37 -3.744 1.670 -6.938 1.00 0.00 C ATOM 0 H VAL A 37 -1.706 2.577 -7.782 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.755 4.586 -8.624 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.743 3.468 -6.310 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.256 2.178 -7.811 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.976 3.821 -8.434 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.126 2.437 -9.161 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.503 1.007 -6.523 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.351 1.240 -7.859 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.934 1.789 -6.219 1.00 0.00 H new ATOM 533 N CYS A 38 -3.676 5.821 -6.304 1.00 0.00 N ATOM 534 CA CYS A 38 -3.321 6.773 -5.213 1.00 0.00 C ATOM 535 C CYS A 38 -3.752 6.179 -3.867 1.00 0.00 C ATOM 536 O CYS A 38 -4.898 5.833 -3.672 1.00 0.00 O ATOM 537 CB CYS A 38 -4.061 8.093 -5.458 1.00 0.00 C ATOM 538 SG CYS A 38 -3.481 9.369 -4.310 1.00 0.00 S ATOM 0 H CYS A 38 -4.613 5.944 -6.689 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.246 6.950 -5.198 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.902 8.421 -6.485 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.134 7.944 -5.333 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.082 10.492 -4.570 1.00 0.00 H new ATOM 543 N ALA A 39 -2.841 6.054 -2.940 1.00 0.00 N ATOM 544 CA ALA A 39 -3.196 5.475 -1.606 1.00 0.00 C ATOM 545 C ALA A 39 -4.294 6.315 -0.941 1.00 0.00 C ATOM 546 O ALA A 39 -4.821 5.949 0.093 1.00 0.00 O ATOM 547 CB ALA A 39 -1.954 5.462 -0.708 1.00 0.00 C ATOM 0 H ALA A 39 -1.864 6.327 -3.046 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.561 4.457 -1.747 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.212 5.041 0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.176 4.856 -1.172 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.590 6.481 -0.576 1.00 0.00 H new ATOM 553 N GLN A 40 -4.640 7.438 -1.518 1.00 0.00 N ATOM 554 CA GLN A 40 -5.698 8.301 -0.913 1.00 0.00 C ATOM 555 C GLN A 40 -6.966 8.255 -1.773 1.00 0.00 C ATOM 556 O GLN A 40 -7.993 7.765 -1.347 1.00 0.00 O ATOM 557 CB GLN A 40 -5.187 9.743 -0.828 1.00 0.00 C ATOM 558 CG GLN A 40 -3.787 9.756 -0.202 1.00 0.00 C ATOM 559 CD GLN A 40 -3.754 10.734 0.975 1.00 0.00 C ATOM 560 OE1 GLN A 40 -4.526 10.612 1.906 1.00 0.00 O ATOM 561 NE2 GLN A 40 -2.886 11.705 0.974 1.00 0.00 N ATOM 0 H GLN A 40 -4.234 7.794 -2.383 1.00 0.00 H new ATOM 0 HA GLN A 40 -5.934 7.935 0.086 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -5.156 10.188 -1.823 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.870 10.347 -0.230 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.521 8.755 0.138 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.048 10.046 -0.948 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.238 11.809 0.193 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.855 12.362 1.754 1.00 0.00 H new ATOM 570 N CYS A 41 -6.904 8.767 -2.976 1.00 0.00 N ATOM 571 CA CYS A 41 -8.111 8.759 -3.859 1.00 0.00 C ATOM 572 C CYS A 41 -8.205 7.424 -4.605 1.00 0.00 C ATOM 573 O CYS A 41 -9.190 7.142 -5.260 1.00 0.00 O ATOM 574 CB CYS A 41 -8.004 9.901 -4.874 1.00 0.00 C ATOM 575 SG CYS A 41 -6.725 9.513 -6.094 1.00 0.00 S ATOM 0 H CYS A 41 -6.071 9.190 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.003 8.891 -3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.962 10.049 -5.372 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.763 10.833 -4.363 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.862 10.484 -6.142 1.00 0.00 H new ATOM 580 N PHE A 42 -7.188 6.607 -4.512 1.00 0.00 N ATOM 581 CA PHE A 42 -7.206 5.286 -5.215 1.00 0.00 C ATOM 582 C PHE A 42 -7.388 5.505 -6.718 1.00 0.00 C ATOM 583 O PHE A 42 -7.810 4.619 -7.438 1.00 0.00 O ATOM 584 CB PHE A 42 -8.346 4.419 -4.674 1.00 0.00 C ATOM 585 CG PHE A 42 -8.357 4.484 -3.164 1.00 0.00 C ATOM 586 CD1 PHE A 42 -7.259 4.012 -2.433 1.00 0.00 C ATOM 587 CD2 PHE A 42 -9.464 5.018 -2.494 1.00 0.00 C ATOM 588 CE1 PHE A 42 -7.268 4.073 -1.035 1.00 0.00 C ATOM 589 CE2 PHE A 42 -9.473 5.081 -1.095 1.00 0.00 C ATOM 590 CZ PHE A 42 -8.375 4.608 -0.366 1.00 0.00 C ATOM 0 H PHE A 42 -6.341 6.798 -3.977 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.260 4.775 -5.038 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.300 4.766 -5.070 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.220 3.388 -5.003 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.404 3.600 -2.949 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.311 5.382 -3.056 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.421 3.708 -0.473 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -10.327 5.494 -0.578 1.00 0.00 H new ATOM 0 HZ PHE A 42 -8.382 4.656 0.713 1.00 0.00 H new ATOM 600 N GLN A 43 -7.063 6.677 -7.197 1.00 0.00 N ATOM 601 CA GLN A 43 -7.203 6.955 -8.653 1.00 0.00 C ATOM 602 C GLN A 43 -6.122 6.178 -9.401 1.00 0.00 C ATOM 603 O GLN A 43 -4.944 6.350 -9.152 1.00 0.00 O ATOM 604 CB GLN A 43 -7.029 8.457 -8.905 1.00 0.00 C ATOM 605 CG GLN A 43 -7.136 8.751 -10.405 1.00 0.00 C ATOM 606 CD GLN A 43 -6.687 10.189 -10.677 1.00 0.00 C ATOM 607 OE1 GLN A 43 -5.529 10.435 -10.949 1.00 0.00 O ATOM 608 NE2 GLN A 43 -7.562 11.155 -10.613 1.00 0.00 N ATOM 0 H GLN A 43 -6.706 7.454 -6.640 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.189 6.649 -9.002 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.790 9.016 -8.361 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.061 8.788 -8.529 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.517 8.053 -10.968 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.163 8.610 -10.742 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.534 10.948 -10.385 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -7.274 12.117 -10.791 1.00 0.00 H new ATOM 617 N GLN A 44 -6.513 5.321 -10.309 1.00 0.00 N ATOM 618 CA GLN A 44 -5.505 4.529 -11.074 1.00 0.00 C ATOM 619 C GLN A 44 -4.966 5.391 -12.217 1.00 0.00 C ATOM 620 O GLN A 44 -5.655 6.251 -12.732 1.00 0.00 O ATOM 621 CB GLN A 44 -6.142 3.246 -11.638 1.00 0.00 C ATOM 622 CG GLN A 44 -7.575 3.083 -11.112 1.00 0.00 C ATOM 623 CD GLN A 44 -8.075 1.670 -11.419 1.00 0.00 C ATOM 624 OE1 GLN A 44 -8.184 0.846 -10.534 1.00 0.00 O ATOM 625 NE2 GLN A 44 -8.388 1.354 -12.646 1.00 0.00 N ATOM 0 H GLN A 44 -7.486 5.136 -10.553 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.691 4.241 -10.409 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.150 3.285 -12.727 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.543 2.380 -11.355 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.602 3.264 -10.037 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.230 3.821 -11.576 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.297 2.046 -13.390 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.724 0.415 -12.861 1.00 0.00 H new ATOM 634 N PHE A 45 -3.737 5.179 -12.609 1.00 0.00 N ATOM 635 CA PHE A 45 -3.150 5.999 -13.706 1.00 0.00 C ATOM 636 C PHE A 45 -2.409 5.091 -14.698 1.00 0.00 C ATOM 637 O PHE A 45 -1.446 4.442 -14.334 1.00 0.00 O ATOM 638 CB PHE A 45 -2.163 7.004 -13.101 1.00 0.00 C ATOM 639 CG PHE A 45 -2.459 8.389 -13.624 1.00 0.00 C ATOM 640 CD1 PHE A 45 -2.237 8.689 -14.972 1.00 0.00 C ATOM 641 CD2 PHE A 45 -2.955 9.373 -12.760 1.00 0.00 C ATOM 642 CE1 PHE A 45 -2.508 9.974 -15.457 1.00 0.00 C ATOM 643 CE2 PHE A 45 -3.227 10.658 -13.245 1.00 0.00 C ATOM 644 CZ PHE A 45 -3.003 10.958 -14.593 1.00 0.00 C ATOM 0 H PHE A 45 -3.115 4.473 -12.216 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.945 6.527 -14.232 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.238 6.992 -12.014 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.141 6.721 -13.353 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.857 7.929 -15.639 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -3.128 9.141 -11.720 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.335 10.206 -16.498 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.610 11.417 -12.579 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.212 11.949 -14.967 1.00 0.00 H new ATOM 654 N PRO A 46 -2.871 5.078 -15.930 1.00 0.00 N ATOM 655 CA PRO A 46 -2.250 4.263 -16.993 1.00 0.00 C ATOM 656 C PRO A 46 -0.833 4.774 -17.289 1.00 0.00 C ATOM 657 O PRO A 46 -0.141 4.253 -18.142 1.00 0.00 O ATOM 658 CB PRO A 46 -3.155 4.456 -18.216 1.00 0.00 C ATOM 659 CG PRO A 46 -4.251 5.484 -17.835 1.00 0.00 C ATOM 660 CD PRO A 46 -4.044 5.862 -16.360 1.00 0.00 C ATOM 0 HA PRO A 46 -2.159 3.214 -16.712 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.576 4.813 -19.068 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.606 3.509 -18.511 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -4.184 6.368 -18.469 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -5.243 5.059 -17.985 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.868 6.932 -16.247 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.923 5.619 -15.762 1.00 0.00 H new ATOM 668 N GLU A 47 -0.403 5.791 -16.584 1.00 0.00 N ATOM 669 CA GLU A 47 0.963 6.350 -16.807 1.00 0.00 C ATOM 670 C GLU A 47 2.009 5.243 -16.648 1.00 0.00 C ATOM 671 O GLU A 47 3.090 5.316 -17.198 1.00 0.00 O ATOM 672 CB GLU A 47 1.228 7.451 -15.775 1.00 0.00 C ATOM 673 CG GLU A 47 2.232 8.461 -16.339 1.00 0.00 C ATOM 674 CD GLU A 47 2.750 9.356 -15.209 1.00 0.00 C ATOM 675 OE1 GLU A 47 1.932 9.956 -14.531 1.00 0.00 O ATOM 676 OE2 GLU A 47 3.956 9.426 -15.043 1.00 0.00 O ATOM 0 H GLU A 47 -0.945 6.260 -15.859 1.00 0.00 H new ATOM 0 HA GLU A 47 1.027 6.762 -17.814 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.296 7.955 -15.520 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.616 7.014 -14.855 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.063 7.938 -16.812 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.758 9.069 -17.110 1.00 0.00 H new ATOM 683 N GLY A 48 1.694 4.221 -15.894 1.00 0.00 N ATOM 684 CA GLY A 48 2.669 3.109 -15.693 1.00 0.00 C ATOM 685 C GLY A 48 3.641 3.477 -14.571 1.00 0.00 C ATOM 686 O GLY A 48 4.347 2.636 -14.053 1.00 0.00 O ATOM 0 H GLY A 48 0.804 4.109 -15.409 1.00 0.00 H new ATOM 0 HA2 GLY A 48 2.141 2.189 -15.443 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.217 2.921 -16.616 1.00 0.00 H new ATOM 690 N LEU A 49 3.680 4.732 -14.193 1.00 0.00 N ATOM 691 CA LEU A 49 4.602 5.165 -13.102 1.00 0.00 C ATOM 692 C LEU A 49 4.373 6.651 -12.803 1.00 0.00 C ATOM 693 O LEU A 49 5.076 7.509 -13.301 1.00 0.00 O ATOM 694 CB LEU A 49 6.061 4.942 -13.531 1.00 0.00 C ATOM 695 CG LEU A 49 6.920 4.632 -12.301 1.00 0.00 C ATOM 696 CD1 LEU A 49 8.292 4.123 -12.749 1.00 0.00 C ATOM 697 CD2 LEU A 49 7.099 5.904 -11.463 1.00 0.00 C ATOM 0 H LEU A 49 3.110 5.476 -14.596 1.00 0.00 H new ATOM 0 HA LEU A 49 4.402 4.578 -12.206 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.119 4.119 -14.243 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.441 5.829 -14.037 1.00 0.00 H new ATOM 0 HG LEU A 49 6.426 3.868 -11.701 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.902 3.903 -11.873 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.168 3.217 -13.342 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.784 4.886 -13.352 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.710 5.681 -10.589 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.591 6.669 -12.064 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.123 6.267 -11.140 1.00 0.00 H new ATOM 709 N PHE A 50 3.398 6.960 -11.989 1.00 0.00 N ATOM 710 CA PHE A 50 3.129 8.391 -11.655 1.00 0.00 C ATOM 711 C PHE A 50 3.959 8.800 -10.429 1.00 0.00 C ATOM 712 O PHE A 50 5.158 8.974 -10.524 1.00 0.00 O ATOM 713 CB PHE A 50 1.626 8.602 -11.394 1.00 0.00 C ATOM 714 CG PHE A 50 1.066 7.584 -10.410 1.00 0.00 C ATOM 715 CD1 PHE A 50 1.910 6.732 -9.679 1.00 0.00 C ATOM 716 CD2 PHE A 50 -0.319 7.510 -10.223 1.00 0.00 C ATOM 717 CE1 PHE A 50 1.365 5.820 -8.774 1.00 0.00 C ATOM 718 CE2 PHE A 50 -0.860 6.593 -9.315 1.00 0.00 C ATOM 719 CZ PHE A 50 -0.016 5.750 -8.592 1.00 0.00 C ATOM 0 H PHE A 50 2.777 6.286 -11.542 1.00 0.00 H new ATOM 0 HA PHE A 50 3.418 9.019 -12.498 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.464 9.608 -11.006 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.082 8.532 -12.336 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.980 6.783 -9.817 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.973 8.163 -10.782 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.015 5.166 -8.212 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.929 6.538 -9.174 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.432 5.042 -7.890 1.00 0.00 H new ATOM 729 N TYR A 51 3.343 8.954 -9.281 1.00 0.00 N ATOM 730 CA TYR A 51 4.113 9.352 -8.068 1.00 0.00 C ATOM 731 C TYR A 51 3.885 8.337 -6.935 1.00 0.00 C ATOM 732 O TYR A 51 3.472 8.687 -5.845 1.00 0.00 O ATOM 733 CB TYR A 51 3.665 10.749 -7.623 1.00 0.00 C ATOM 734 CG TYR A 51 4.786 11.733 -7.859 1.00 0.00 C ATOM 735 CD1 TYR A 51 6.010 11.568 -7.199 1.00 0.00 C ATOM 736 CD2 TYR A 51 4.605 12.808 -8.739 1.00 0.00 C ATOM 737 CE1 TYR A 51 7.051 12.476 -7.416 1.00 0.00 C ATOM 738 CE2 TYR A 51 5.647 13.717 -8.956 1.00 0.00 C ATOM 739 CZ TYR A 51 6.870 13.551 -8.295 1.00 0.00 C ATOM 740 OH TYR A 51 7.896 14.448 -8.510 1.00 0.00 O ATOM 0 H TYR A 51 2.342 8.821 -9.135 1.00 0.00 H new ATOM 0 HA TYR A 51 5.177 9.369 -8.305 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.777 11.052 -8.178 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.393 10.737 -6.568 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.150 10.739 -6.522 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.662 12.935 -9.250 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.994 12.348 -6.906 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.508 14.547 -9.633 1.00 0.00 H new ATOM 0 HH TYR A 51 7.604 15.132 -9.148 1.00 0.00 H new ATOM 750 N GLU A 52 4.169 7.083 -7.177 1.00 0.00 N ATOM 751 CA GLU A 52 3.987 6.055 -6.104 1.00 0.00 C ATOM 752 C GLU A 52 5.132 6.193 -5.093 1.00 0.00 C ATOM 753 O GLU A 52 6.128 6.837 -5.364 1.00 0.00 O ATOM 754 CB GLU A 52 3.986 4.638 -6.709 1.00 0.00 C ATOM 755 CG GLU A 52 4.799 4.607 -8.010 1.00 0.00 C ATOM 756 CD GLU A 52 6.217 5.128 -7.753 1.00 0.00 C ATOM 757 OE1 GLU A 52 6.935 4.492 -6.996 1.00 0.00 O ATOM 758 OE2 GLU A 52 6.563 6.153 -8.317 1.00 0.00 O ATOM 0 H GLU A 52 4.518 6.726 -8.067 1.00 0.00 H new ATOM 0 HA GLU A 52 3.030 6.213 -5.607 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.406 3.931 -5.994 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.962 4.321 -6.906 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.841 3.589 -8.398 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.310 5.218 -8.769 1.00 0.00 H new ATOM 765 N PHE A 53 5.001 5.609 -3.929 1.00 0.00 N ATOM 766 CA PHE A 53 6.090 5.729 -2.911 1.00 0.00 C ATOM 767 C PHE A 53 6.208 4.429 -2.109 1.00 0.00 C ATOM 768 O PHE A 53 5.410 3.524 -2.245 1.00 0.00 O ATOM 769 CB PHE A 53 5.771 6.891 -1.964 1.00 0.00 C ATOM 770 CG PHE A 53 6.840 7.955 -2.079 1.00 0.00 C ATOM 771 CD1 PHE A 53 6.765 8.922 -3.092 1.00 0.00 C ATOM 772 CD2 PHE A 53 7.906 7.974 -1.171 1.00 0.00 C ATOM 773 CE1 PHE A 53 7.755 9.906 -3.193 1.00 0.00 C ATOM 774 CE2 PHE A 53 8.896 8.958 -1.275 1.00 0.00 C ATOM 775 CZ PHE A 53 8.820 9.925 -2.285 1.00 0.00 C ATOM 0 H PHE A 53 4.193 5.058 -3.640 1.00 0.00 H new ATOM 0 HA PHE A 53 7.036 5.917 -3.418 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.797 7.314 -2.208 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.714 6.530 -0.937 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.944 8.907 -3.794 1.00 0.00 H new ATOM 0 HD2 PHE A 53 7.964 7.230 -0.391 1.00 0.00 H new ATOM 0 HE1 PHE A 53 7.697 10.651 -3.972 1.00 0.00 H new ATOM 0 HE2 PHE A 53 9.719 8.971 -0.576 1.00 0.00 H new ATOM 0 HZ PHE A 53 9.583 10.685 -2.363 1.00 0.00 H new ATOM 785 N GLU A 54 7.211 4.331 -1.276 1.00 0.00 N ATOM 786 CA GLU A 54 7.401 3.092 -0.464 1.00 0.00 C ATOM 787 C GLU A 54 6.354 3.031 0.653 1.00 0.00 C ATOM 788 O GLU A 54 6.199 3.958 1.425 1.00 0.00 O ATOM 789 CB GLU A 54 8.807 3.088 0.149 1.00 0.00 C ATOM 790 CG GLU A 54 9.181 4.503 0.608 1.00 0.00 C ATOM 791 CD GLU A 54 10.352 4.428 1.592 1.00 0.00 C ATOM 792 OE1 GLU A 54 10.098 4.274 2.775 1.00 0.00 O ATOM 793 OE2 GLU A 54 11.483 4.527 1.144 1.00 0.00 O ATOM 0 H GLU A 54 7.909 5.058 -1.122 1.00 0.00 H new ATOM 0 HA GLU A 54 7.284 2.222 -1.110 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.843 2.401 0.994 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.531 2.730 -0.583 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.453 5.116 -0.252 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.324 4.981 1.082 1.00 0.00 H new ATOM 800 N GLY A 55 5.639 1.940 0.743 1.00 0.00 N ATOM 801 CA GLY A 55 4.601 1.799 1.809 1.00 0.00 C ATOM 802 C GLY A 55 3.368 2.636 1.459 1.00 0.00 C ATOM 803 O GLY A 55 2.367 2.592 2.148 1.00 0.00 O ATOM 0 H GLY A 55 5.729 1.136 0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 55 4.320 0.751 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.008 2.120 2.768 1.00 0.00 H new ATOM 807 N ARG A 56 3.430 3.398 0.400 1.00 0.00 N ATOM 808 CA ARG A 56 2.259 4.239 0.011 1.00 0.00 C ATOM 809 C ARG A 56 2.261 4.443 -1.505 1.00 0.00 C ATOM 810 O ARG A 56 2.947 3.754 -2.233 1.00 0.00 O ATOM 811 CB ARG A 56 2.344 5.595 0.723 1.00 0.00 C ATOM 812 CG ARG A 56 3.699 6.246 0.430 1.00 0.00 C ATOM 813 CD ARG A 56 3.985 7.337 1.465 1.00 0.00 C ATOM 814 NE ARG A 56 5.062 8.234 0.950 1.00 0.00 N ATOM 815 CZ ARG A 56 5.278 9.396 1.507 1.00 0.00 C ATOM 816 NH1 ARG A 56 4.558 9.782 2.525 1.00 0.00 N ATOM 817 NH2 ARG A 56 6.217 10.173 1.043 1.00 0.00 N ATOM 0 H ARG A 56 4.241 3.475 -0.213 1.00 0.00 H new ATOM 0 HA ARG A 56 1.335 3.740 0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 56 1.537 6.245 0.386 1.00 0.00 H new ATOM 0 HB3 ARG A 56 2.218 5.461 1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 56 4.487 5.493 0.454 1.00 0.00 H new ATOM 0 HG3 ARG A 56 3.698 6.674 -0.572 1.00 0.00 H new ATOM 0 HD2 ARG A 56 3.081 7.912 1.664 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.291 6.887 2.410 1.00 0.00 H new ATOM 0 HE ARG A 56 5.633 7.938 0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 56 3.823 9.176 2.889 1.00 0.00 H new ATOM 0 HH12 ARG A 56 4.730 10.690 2.957 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.780 9.873 0.247 1.00 0.00 H new ATOM 0 HH22 ARG A 56 6.388 11.081 1.476 1.00 0.00 H new ATOM 831 N LYS A 57 1.493 5.381 -1.988 1.00 0.00 N ATOM 832 CA LYS A 57 1.444 5.627 -3.458 1.00 0.00 C ATOM 833 C LYS A 57 0.601 6.870 -3.740 1.00 0.00 C ATOM 834 O LYS A 57 -0.387 7.121 -3.078 1.00 0.00 O ATOM 835 CB LYS A 57 0.817 4.419 -4.160 1.00 0.00 C ATOM 836 CG LYS A 57 -0.475 4.019 -3.438 1.00 0.00 C ATOM 837 CD LYS A 57 -0.705 2.516 -3.585 1.00 0.00 C ATOM 838 CE LYS A 57 -1.296 2.227 -4.964 1.00 0.00 C ATOM 839 NZ LYS A 57 -1.616 0.774 -5.064 1.00 0.00 N ATOM 0 H LYS A 57 0.896 5.989 -1.427 1.00 0.00 H new ATOM 0 HA LYS A 57 2.456 5.780 -3.832 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.604 4.661 -5.201 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.517 3.584 -4.164 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.410 4.285 -2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.320 4.568 -3.854 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.235 1.979 -3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.380 2.162 -2.806 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.196 2.822 -5.119 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.588 2.511 -5.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.890 0.545 -6.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.780 0.215 -4.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.402 0.547 -4.421 1.00 0.00 H new ATOM 853 N TYR A 58 0.984 7.653 -4.713 1.00 0.00 N ATOM 854 CA TYR A 58 0.205 8.883 -5.033 1.00 0.00 C ATOM 855 C TYR A 58 0.219 9.136 -6.537 1.00 0.00 C ATOM 856 O TYR A 58 1.148 8.778 -7.234 1.00 0.00 O ATOM 857 CB TYR A 58 0.837 10.084 -4.324 1.00 0.00 C ATOM 858 CG TYR A 58 0.890 9.826 -2.837 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.274 9.914 -2.064 1.00 0.00 C ATOM 860 CD2 TYR A 58 2.109 9.496 -2.234 1.00 0.00 C ATOM 861 CE1 TYR A 58 -0.218 9.672 -0.686 1.00 0.00 C ATOM 862 CE2 TYR A 58 2.164 9.255 -0.857 1.00 0.00 C ATOM 863 CZ TYR A 58 1.001 9.344 -0.084 1.00 0.00 C ATOM 864 OH TYR A 58 1.056 9.105 1.274 1.00 0.00 O ATOM 0 H TYR A 58 1.803 7.493 -5.300 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.823 8.747 -4.697 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.842 10.258 -4.709 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.257 10.985 -4.526 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.214 10.168 -2.530 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.006 9.427 -2.831 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.115 9.739 -0.089 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.104 9.000 -0.391 1.00 0.00 H new ATOM 0 HH TYR A 58 1.781 9.632 1.670 1.00 0.00 H new ATOM 874 N CYS A 59 -0.801 9.773 -7.032 1.00 0.00 N ATOM 875 CA CYS A 59 -0.863 10.087 -8.483 1.00 0.00 C ATOM 876 C CYS A 59 -0.606 11.581 -8.658 1.00 0.00 C ATOM 877 O CYS A 59 -0.276 12.273 -7.714 1.00 0.00 O ATOM 878 CB CYS A 59 -2.250 9.737 -9.025 1.00 0.00 C ATOM 879 SG CYS A 59 -3.517 10.353 -7.886 1.00 0.00 S ATOM 0 H CYS A 59 -1.602 10.093 -6.488 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.116 9.509 -9.027 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.388 10.178 -10.012 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.345 8.657 -9.142 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.644 10.486 -8.521 1.00 0.00 H new ATOM 884 N GLU A 60 -0.764 12.089 -9.849 1.00 0.00 N ATOM 885 CA GLU A 60 -0.540 13.546 -10.062 1.00 0.00 C ATOM 886 C GLU A 60 -1.538 14.332 -9.205 1.00 0.00 C ATOM 887 O GLU A 60 -1.463 15.536 -9.099 1.00 0.00 O ATOM 888 CB GLU A 60 -0.746 13.887 -11.541 1.00 0.00 C ATOM 889 CG GLU A 60 -0.415 15.365 -11.780 1.00 0.00 C ATOM 890 CD GLU A 60 0.054 15.562 -13.224 1.00 0.00 C ATOM 891 OE1 GLU A 60 1.234 15.375 -13.473 1.00 0.00 O ATOM 892 OE2 GLU A 60 -0.775 15.893 -14.056 1.00 0.00 O ATOM 0 H GLU A 60 -1.037 11.562 -10.679 1.00 0.00 H new ATOM 0 HA GLU A 60 0.478 13.810 -9.776 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -0.109 13.257 -12.162 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -1.777 13.683 -11.831 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -1.293 15.980 -11.586 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.362 15.690 -11.088 1.00 0.00 H new ATOM 899 N HIS A 61 -2.475 13.653 -8.593 1.00 0.00 N ATOM 900 CA HIS A 61 -3.482 14.358 -7.747 1.00 0.00 C ATOM 901 C HIS A 61 -2.898 14.631 -6.357 1.00 0.00 C ATOM 902 O HIS A 61 -2.651 15.761 -5.991 1.00 0.00 O ATOM 903 CB HIS A 61 -4.752 13.490 -7.631 1.00 0.00 C ATOM 904 CG HIS A 61 -5.273 13.507 -6.213 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.270 12.377 -5.398 1.00 0.00 N ATOM 906 CD2 HIS A 61 -5.795 14.518 -5.444 1.00 0.00 C ATOM 907 CE1 HIS A 61 -5.771 12.742 -4.204 1.00 0.00 C ATOM 908 NE2 HIS A 61 -6.106 14.033 -4.179 1.00 0.00 N ATOM 0 H HIS A 61 -2.585 12.640 -8.643 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.741 15.311 -8.209 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.518 13.862 -8.311 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.529 12.466 -7.931 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.942 15.536 -5.773 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -5.888 12.070 -3.366 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -6.505 14.553 -3.398 1.00 0.00 H new ATOM 916 N ASP A 62 -2.696 13.609 -5.572 1.00 0.00 N ATOM 917 CA ASP A 62 -2.150 13.820 -4.205 1.00 0.00 C ATOM 918 C ASP A 62 -0.831 14.581 -4.288 1.00 0.00 C ATOM 919 O ASP A 62 -0.563 15.467 -3.501 1.00 0.00 O ATOM 920 CB ASP A 62 -1.911 12.469 -3.537 1.00 0.00 C ATOM 921 CG ASP A 62 -2.478 12.495 -2.117 1.00 0.00 C ATOM 922 OD1 ASP A 62 -3.679 12.339 -1.975 1.00 0.00 O ATOM 923 OD2 ASP A 62 -1.699 12.674 -1.195 1.00 0.00 O ATOM 0 H ASP A 62 -2.886 12.638 -5.819 1.00 0.00 H new ATOM 0 HA ASP A 62 -2.865 14.397 -3.619 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -2.386 11.676 -4.115 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -0.844 12.248 -3.510 1.00 0.00 H new ATOM 928 N PHE A 63 -0.001 14.235 -5.234 1.00 0.00 N ATOM 929 CA PHE A 63 1.309 14.925 -5.360 1.00 0.00 C ATOM 930 C PHE A 63 1.113 16.386 -5.785 1.00 0.00 C ATOM 931 O PHE A 63 1.767 17.269 -5.259 1.00 0.00 O ATOM 932 CB PHE A 63 2.183 14.186 -6.373 1.00 0.00 C ATOM 933 CG PHE A 63 3.534 13.923 -5.749 1.00 0.00 C ATOM 934 CD1 PHE A 63 3.718 12.804 -4.927 1.00 0.00 C ATOM 935 CD2 PHE A 63 4.599 14.803 -5.980 1.00 0.00 C ATOM 936 CE1 PHE A 63 4.966 12.564 -4.340 1.00 0.00 C ATOM 937 CE2 PHE A 63 5.846 14.563 -5.392 1.00 0.00 C ATOM 938 CZ PHE A 63 6.030 13.442 -4.572 1.00 0.00 C ATOM 0 H PHE A 63 -0.176 13.504 -5.924 1.00 0.00 H new ATOM 0 HA PHE A 63 1.806 14.920 -4.390 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.712 13.247 -6.664 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.295 14.781 -7.280 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.897 12.126 -4.746 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.458 15.667 -6.612 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.107 11.700 -3.707 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.667 15.242 -5.570 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.993 13.256 -4.119 1.00 0.00 H new ATOM 948 N GLN A 64 0.223 16.674 -6.710 1.00 0.00 N ATOM 949 CA GLN A 64 0.039 18.106 -7.096 1.00 0.00 C ATOM 950 C GLN A 64 -0.642 18.834 -5.940 1.00 0.00 C ATOM 951 O GLN A 64 -0.566 20.040 -5.820 1.00 0.00 O ATOM 952 CB GLN A 64 -0.796 18.231 -8.382 1.00 0.00 C ATOM 953 CG GLN A 64 -2.293 18.113 -8.067 1.00 0.00 C ATOM 954 CD GLN A 64 -2.878 19.503 -7.809 1.00 0.00 C ATOM 955 OE1 GLN A 64 -3.389 19.771 -6.740 1.00 0.00 O ATOM 956 NE2 GLN A 64 -2.826 20.406 -8.750 1.00 0.00 N ATOM 0 H GLN A 64 -0.366 16.000 -7.199 1.00 0.00 H new ATOM 0 HA GLN A 64 1.011 18.555 -7.298 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -0.594 19.189 -8.862 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -0.505 17.453 -9.088 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.813 17.638 -8.899 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.442 17.478 -7.194 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.397 20.183 -9.648 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -3.214 21.335 -8.587 1.00 0.00 H new ATOM 965 N MET A 65 -1.278 18.097 -5.067 1.00 0.00 N ATOM 966 CA MET A 65 -1.932 18.728 -3.890 1.00 0.00 C ATOM 967 C MET A 65 -0.823 19.313 -3.022 1.00 0.00 C ATOM 968 O MET A 65 -0.941 20.393 -2.478 1.00 0.00 O ATOM 969 CB MET A 65 -2.715 17.671 -3.102 1.00 0.00 C ATOM 970 CG MET A 65 -3.874 18.334 -2.353 1.00 0.00 C ATOM 971 SD MET A 65 -3.247 19.132 -0.854 1.00 0.00 S ATOM 972 CE MET A 65 -3.835 20.806 -1.217 1.00 0.00 C ATOM 0 H MET A 65 -1.371 17.083 -5.122 1.00 0.00 H new ATOM 0 HA MET A 65 -2.631 19.505 -4.200 1.00 0.00 H new ATOM 0 HB2 MET A 65 -3.097 16.908 -3.780 1.00 0.00 H new ATOM 0 HB3 MET A 65 -2.055 17.168 -2.396 1.00 0.00 H new ATOM 0 HG2 MET A 65 -4.361 19.070 -2.993 1.00 0.00 H new ATOM 0 HG3 MET A 65 -4.627 17.589 -2.094 1.00 0.00 H new ATOM 0 HE1 MET A 65 -3.551 21.475 -0.405 1.00 0.00 H new ATOM 0 HE2 MET A 65 -3.388 21.155 -2.148 1.00 0.00 H new ATOM 0 HE3 MET A 65 -4.920 20.797 -1.317 1.00 0.00 H new ATOM 982 N LEU A 66 0.274 18.606 -2.925 1.00 0.00 N ATOM 983 CA LEU A 66 1.430 19.109 -2.132 1.00 0.00 C ATOM 984 C LEU A 66 2.145 20.155 -2.984 1.00 0.00 C ATOM 985 O LEU A 66 2.924 20.952 -2.496 1.00 0.00 O ATOM 986 CB LEU A 66 2.403 17.959 -1.837 1.00 0.00 C ATOM 987 CG LEU A 66 1.626 16.662 -1.593 1.00 0.00 C ATOM 988 CD1 LEU A 66 2.606 15.535 -1.255 1.00 0.00 C ATOM 989 CD2 LEU A 66 0.646 16.852 -0.430 1.00 0.00 C ATOM 0 H LEU A 66 0.417 17.697 -3.365 1.00 0.00 H new ATOM 0 HA LEU A 66 1.087 19.532 -1.187 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.089 17.829 -2.674 1.00 0.00 H new ATOM 0 HB3 LEU A 66 3.008 18.199 -0.963 1.00 0.00 H new ATOM 0 HG LEU A 66 1.068 16.404 -2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.053 14.612 -1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 66 3.298 15.393 -2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.166 15.797 -0.357 1.00 0.00 H new ATOM 0 HD21 LEU A 66 0.097 15.926 -0.262 1.00 0.00 H new ATOM 0 HD22 LEU A 66 1.198 17.115 0.472 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.055 17.651 -0.672 1.00 0.00 H new ATOM 1001 N PHE A 67 1.874 20.140 -4.266 1.00 0.00 N ATOM 1002 CA PHE A 67 2.506 21.106 -5.205 1.00 0.00 C ATOM 1003 C PHE A 67 4.032 20.987 -5.115 1.00 0.00 C ATOM 1004 O PHE A 67 4.735 21.963 -4.939 1.00 0.00 O ATOM 1005 CB PHE A 67 2.061 22.529 -4.855 1.00 0.00 C ATOM 1006 CG PHE A 67 0.613 22.713 -5.248 1.00 0.00 C ATOM 1007 CD1 PHE A 67 0.263 22.842 -6.598 1.00 0.00 C ATOM 1008 CD2 PHE A 67 -0.381 22.748 -4.262 1.00 0.00 C ATOM 1009 CE1 PHE A 67 -1.079 23.007 -6.961 1.00 0.00 C ATOM 1010 CE2 PHE A 67 -1.722 22.914 -4.626 1.00 0.00 C ATOM 1011 CZ PHE A 67 -2.072 23.043 -5.975 1.00 0.00 C ATOM 0 H PHE A 67 1.228 19.484 -4.705 1.00 0.00 H new ATOM 0 HA PHE A 67 2.195 20.881 -6.225 1.00 0.00 H new ATOM 0 HB2 PHE A 67 2.185 22.708 -3.787 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.686 23.255 -5.375 1.00 0.00 H new ATOM 0 HD1 PHE A 67 1.029 22.814 -7.359 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -0.113 22.647 -3.221 1.00 0.00 H new ATOM 0 HE1 PHE A 67 -1.348 23.107 -8.002 1.00 0.00 H new ATOM 0 HE2 PHE A 67 -2.488 22.943 -3.865 1.00 0.00 H new ATOM 0 HZ PHE A 67 -3.107 23.170 -6.255 1.00 0.00 H new