USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 339 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 40 CYS SG : rot -116:sc= 0.482 USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= 0.426 USER MOD Single : A 10 SER OG : rot -30:sc= 0.0193 USER MOD Single : A 14 CYS SG : rot 160:sc= -0.178 USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= 1.27 (180deg=1.13) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 75:sc= 1.12 USER MOD Single : A 38 MET CE :methyl 171:sc= 0 (180deg=-0.122) USER MOD Single : A 39 HIS : no HE2:sc= 0.195 K(o=0.19,f=-0.88) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.74 K(o=-0.74,f=-3.2!) USER MOD Single : A 46 HIS : no HE2:sc= 1.19 K(o=1.2,f=-3.6!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 -9.478 -33.148 -3.783 1.00 10.00 N ATOM 140 CA SER A 10 -9.095 -34.266 -4.649 1.00 10.00 C ATOM 141 C SER A 10 -8.535 -33.765 -5.984 1.00 10.00 C ATOM 142 O SER A 10 -8.628 -32.575 -6.311 1.00 10.00 O ATOM 143 CB SER A 10 -10.329 -35.138 -4.929 1.00 10.00 C ATOM 144 OG SER A 10 -11.289 -34.416 -5.688 1.00 10.00 O ATOM 0 HA SER A 10 -8.324 -34.843 -4.139 1.00 10.00 H new ATOM 0 HB2 SER A 10 -10.031 -36.037 -5.469 1.00 10.00 H new ATOM 0 HB3 SER A 10 -10.772 -35.464 -3.988 1.00 10.00 H new ATOM 0 HG SER A 10 -11.223 -33.462 -5.476 1.00 10.00 H new ATOM 150 N ARG A 11 -8.010 -34.692 -6.800 1.00 10.00 N ATOM 151 CA ARG A 11 -7.546 -34.392 -8.165 1.00 10.00 C ATOM 152 C ARG A 11 -8.664 -33.788 -9.014 1.00 10.00 C ATOM 153 O ARG A 11 -8.402 -32.905 -9.821 1.00 10.00 O ATOM 154 CB ARG A 11 -7.008 -35.662 -8.847 1.00 10.00 C ATOM 155 CG ARG A 11 -5.694 -36.139 -8.215 1.00 10.00 C ATOM 156 CD ARG A 11 -5.059 -37.321 -8.969 1.00 10.00 C ATOM 157 NE ARG A 11 -4.650 -36.977 -10.348 1.00 10.00 N ATOM 158 CZ ARG A 11 -3.629 -36.227 -10.721 1.00 10.00 C ATOM 159 NH1 ARG A 11 -2.795 -35.678 -9.887 1.00 10.00 N ATOM 160 NH2 ARG A 11 -3.400 -35.996 -11.972 1.00 10.00 N ATOM 0 H ARG A 11 -7.895 -35.670 -6.533 1.00 10.00 H new ATOM 0 HA ARG A 11 -6.742 -33.661 -8.082 1.00 10.00 H new ATOM 0 HB2 ARG A 11 -7.753 -36.455 -8.777 1.00 10.00 H new ATOM 0 HB3 ARG A 11 -6.850 -35.465 -9.907 1.00 10.00 H new ATOM 0 HG2 ARG A 11 -4.987 -35.310 -8.189 1.00 10.00 H new ATOM 0 HG3 ARG A 11 -5.879 -36.432 -7.182 1.00 10.00 H new ATOM 0 HD2 ARG A 11 -4.188 -37.672 -8.415 1.00 10.00 H new ATOM 0 HD3 ARG A 11 -5.770 -38.147 -9.002 1.00 10.00 H new ATOM 0 HE ARG A 11 -5.223 -37.364 -11.098 1.00 10.00 H new ATOM 0 HH11 ARG A 11 -2.911 -35.817 -8.883 1.00 10.00 H new ATOM 0 HH12 ARG A 11 -2.025 -35.108 -10.237 1.00 10.00 H new ATOM 0 HH21 ARG A 11 -4.011 -36.395 -12.684 1.00 10.00 H new ATOM 0 HH22 ARG A 11 -2.608 -35.415 -12.247 1.00 10.00 H new ATOM 174 N GLU A 12 -9.907 -34.228 -8.811 1.00 10.00 N ATOM 175 CA GLU A 12 -11.089 -33.741 -9.541 1.00 10.00 C ATOM 176 C GLU A 12 -11.337 -32.235 -9.339 1.00 10.00 C ATOM 177 O GLU A 12 -11.587 -31.518 -10.312 1.00 10.00 O ATOM 178 CB GLU A 12 -12.315 -34.572 -9.129 1.00 10.00 C ATOM 179 CG GLU A 12 -13.549 -34.288 -9.995 1.00 10.00 C ATOM 180 CD GLU A 12 -14.724 -35.200 -9.588 1.00 10.00 C ATOM 181 OE1 GLU A 12 -14.826 -36.338 -10.109 1.00 10.00 O ATOM 182 OE2 GLU A 12 -15.555 -34.787 -8.742 1.00 10.00 O ATOM 0 H GLU A 12 -10.129 -34.947 -8.122 1.00 10.00 H new ATOM 0 HA GLU A 12 -10.904 -33.868 -10.608 1.00 10.00 H new ATOM 0 HB2 GLU A 12 -12.068 -35.632 -9.195 1.00 10.00 H new ATOM 0 HB3 GLU A 12 -12.554 -34.364 -8.086 1.00 10.00 H new ATOM 0 HG2 GLU A 12 -13.840 -33.243 -9.890 1.00 10.00 H new ATOM 0 HG3 GLU A 12 -13.306 -34.447 -11.046 1.00 10.00 H new ATOM 189 N ARG A 13 -11.225 -31.730 -8.100 1.00 10.00 N ATOM 190 CA ARG A 13 -11.399 -30.294 -7.799 1.00 10.00 C ATOM 191 C ARG A 13 -10.373 -29.429 -8.539 1.00 10.00 C ATOM 192 O ARG A 13 -10.737 -28.430 -9.160 1.00 10.00 O ATOM 193 CB ARG A 13 -11.302 -30.063 -6.279 1.00 10.00 C ATOM 194 CG ARG A 13 -12.671 -30.131 -5.586 1.00 10.00 C ATOM 195 CD ARG A 13 -12.510 -29.838 -4.089 1.00 10.00 C ATOM 196 NE ARG A 13 -13.801 -29.621 -3.415 1.00 10.00 N ATOM 197 CZ ARG A 13 -13.963 -29.251 -2.157 1.00 10.00 C ATOM 198 NH1 ARG A 13 -12.958 -29.044 -1.352 1.00 10.00 N ATOM 199 NH2 ARG A 13 -15.160 -29.082 -1.671 1.00 10.00 N ATOM 0 H ARG A 13 -11.013 -32.299 -7.281 1.00 10.00 H new ATOM 0 HA ARG A 13 -12.387 -29.995 -8.148 1.00 10.00 H new ATOM 0 HB2 ARG A 13 -10.640 -30.811 -5.843 1.00 10.00 H new ATOM 0 HB3 ARG A 13 -10.851 -29.089 -6.091 1.00 10.00 H new ATOM 0 HG2 ARG A 13 -13.353 -29.409 -6.036 1.00 10.00 H new ATOM 0 HG3 ARG A 13 -13.112 -31.118 -5.728 1.00 10.00 H new ATOM 0 HD2 ARG A 13 -11.991 -30.670 -3.613 1.00 10.00 H new ATOM 0 HD3 ARG A 13 -11.884 -28.955 -3.960 1.00 10.00 H new ATOM 0 HE ARG A 13 -14.645 -29.769 -3.968 1.00 10.00 H new ATOM 0 HH11 ARG A 13 -12.002 -29.167 -1.687 1.00 10.00 H new ATOM 0 HH12 ARG A 13 -13.128 -28.759 -0.387 1.00 10.00 H new ATOM 0 HH21 ARG A 13 -15.977 -29.235 -2.262 1.00 10.00 H new ATOM 0 HH22 ARG A 13 -15.280 -28.796 -0.699 1.00 10.00 H new ATOM 213 N CYS A 14 -9.101 -29.828 -8.518 1.00 10.00 N ATOM 214 CA CYS A 14 -8.030 -29.116 -9.219 1.00 10.00 C ATOM 215 C CYS A 14 -8.093 -29.296 -10.749 1.00 10.00 C ATOM 216 O CYS A 14 -7.772 -28.374 -11.499 1.00 10.00 O ATOM 217 CB CYS A 14 -6.691 -29.570 -8.647 1.00 10.00 C ATOM 218 SG CYS A 14 -5.458 -28.281 -8.979 1.00 10.00 S ATOM 0 H CYS A 14 -8.783 -30.656 -8.014 1.00 10.00 H new ATOM 0 HA CYS A 14 -8.156 -28.046 -9.054 1.00 10.00 H new ATOM 0 HB2 CYS A 14 -6.777 -29.745 -7.575 1.00 10.00 H new ATOM 0 HB3 CYS A 14 -6.385 -30.513 -9.101 1.00 10.00 H new ATOM 0 HG CYS A 14 -4.450 -28.426 -8.171 1.00 10.00 H new ATOM 224 N ALA A 15 -8.542 -30.461 -11.224 1.00 10.00 N ATOM 225 CA ALA A 15 -8.735 -30.733 -12.652 1.00 10.00 C ATOM 226 C ALA A 15 -9.785 -29.777 -13.246 1.00 10.00 C ATOM 227 O ALA A 15 -9.588 -29.244 -14.337 1.00 10.00 O ATOM 228 CB ALA A 15 -9.149 -32.194 -12.856 1.00 10.00 C ATOM 0 H ALA A 15 -8.784 -31.249 -10.623 1.00 10.00 H new ATOM 0 HA ALA A 15 -7.793 -30.564 -13.174 1.00 10.00 H new ATOM 0 HB1 ALA A 15 -9.290 -32.387 -13.919 1.00 10.00 H new ATOM 0 HB2 ALA A 15 -8.370 -32.850 -12.468 1.00 10.00 H new ATOM 0 HB3 ALA A 15 -10.082 -32.385 -12.326 1.00 10.00 H new ATOM 234 N ASP A 16 -10.874 -29.502 -12.519 1.00 10.00 N ATOM 235 CA ASP A 16 -11.896 -28.533 -12.932 1.00 10.00 C ATOM 236 C ASP A 16 -11.322 -27.104 -13.033 1.00 10.00 C ATOM 237 O ASP A 16 -11.696 -26.340 -13.923 1.00 10.00 O ATOM 238 CB ASP A 16 -13.095 -28.596 -11.980 1.00 10.00 C ATOM 239 CG ASP A 16 -14.334 -27.941 -12.611 1.00 10.00 C ATOM 240 OD1 ASP A 16 -14.853 -28.497 -13.611 1.00 10.00 O ATOM 241 OD2 ASP A 16 -14.798 -26.892 -12.105 1.00 10.00 O ATOM 0 H ASP A 16 -11.072 -29.948 -11.623 1.00 10.00 H new ATOM 0 HA ASP A 16 -12.237 -28.801 -13.932 1.00 10.00 H new ATOM 0 HB2 ASP A 16 -13.314 -29.635 -11.734 1.00 10.00 H new ATOM 0 HB3 ASP A 16 -12.849 -28.092 -11.045 1.00 10.00 H new ATOM 246 N ALA A 17 -10.371 -26.752 -12.160 1.00 10.00 N ATOM 247 CA ALA A 17 -9.658 -25.474 -12.208 1.00 10.00 C ATOM 248 C ALA A 17 -8.725 -25.379 -13.442 1.00 10.00 C ATOM 249 O ALA A 17 -8.559 -24.299 -14.009 1.00 10.00 O ATOM 250 CB ALA A 17 -8.902 -25.262 -10.890 1.00 10.00 C ATOM 0 H ALA A 17 -10.073 -27.354 -11.393 1.00 10.00 H new ATOM 0 HA ALA A 17 -10.384 -24.669 -12.322 1.00 10.00 H new ATOM 0 HB1 ALA A 17 -8.371 -24.311 -10.924 1.00 10.00 H new ATOM 0 HB2 ALA A 17 -9.610 -25.252 -10.062 1.00 10.00 H new ATOM 0 HB3 ALA A 17 -8.187 -26.072 -10.746 1.00 10.00 H new ATOM 256 N LEU A 18 -8.125 -26.495 -13.883 1.00 10.00 N ATOM 257 CA LEU A 18 -7.270 -26.587 -15.061 1.00 10.00 C ATOM 258 C LEU A 18 -8.112 -26.533 -16.357 1.00 10.00 C ATOM 259 O LEU A 18 -7.734 -25.852 -17.310 1.00 10.00 O ATOM 260 CB LEU A 18 -6.455 -27.887 -14.887 1.00 10.00 C ATOM 261 CG LEU A 18 -5.790 -28.438 -16.148 1.00 10.00 C ATOM 262 CD1 LEU A 18 -4.778 -27.478 -16.776 1.00 10.00 C ATOM 263 CD2 LEU A 18 -5.048 -29.735 -15.830 1.00 10.00 C ATOM 0 H LEU A 18 -8.231 -27.390 -13.405 1.00 10.00 H new ATOM 0 HA LEU A 18 -6.586 -25.743 -15.154 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -5.681 -27.709 -14.141 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -7.116 -28.655 -14.484 1.00 10.00 H new ATOM 0 HG LEU A 18 -6.602 -28.597 -16.858 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -4.346 -27.936 -17.666 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -5.279 -26.550 -17.052 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -3.986 -27.263 -16.058 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -4.579 -30.117 -16.736 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -4.282 -29.541 -15.079 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -5.753 -30.473 -15.447 1.00 10.00 H new ATOM 275 N LYS A 19 -9.271 -27.206 -16.399 1.00 10.00 N ATOM 276 CA LYS A 19 -10.228 -27.281 -17.494 1.00 10.00 C ATOM 277 C LYS A 19 -10.631 -25.922 -18.092 1.00 10.00 C ATOM 278 O LYS A 19 -10.851 -25.832 -19.300 1.00 10.00 O ATOM 279 CB LYS A 19 -11.420 -28.025 -16.872 1.00 10.00 C ATOM 280 CG LYS A 19 -12.455 -28.450 -17.890 1.00 10.00 C ATOM 281 CD LYS A 19 -13.749 -28.970 -17.240 1.00 10.00 C ATOM 282 CE LYS A 19 -13.528 -30.215 -16.368 1.00 10.00 C ATOM 283 NZ LYS A 19 -14.722 -30.516 -15.544 1.00 10.00 N ATOM 0 H LYS A 19 -9.582 -27.755 -15.597 1.00 10.00 H new ATOM 0 HA LYS A 19 -9.800 -27.788 -18.359 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -11.055 -28.907 -16.345 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -11.893 -27.383 -16.129 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -12.692 -27.604 -18.536 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -12.034 -29.229 -18.526 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -14.185 -28.179 -16.630 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -14.472 -29.205 -18.021 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -13.298 -31.070 -17.003 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -12.666 -30.059 -15.719 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -14.664 -31.493 -15.193 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -14.761 -29.861 -14.737 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -15.580 -30.405 -16.122 1.00 10.00 H new ATOM 297 N THR A 20 -10.728 -24.871 -17.272 1.00 10.00 N ATOM 298 CA THR A 20 -11.114 -23.515 -17.713 1.00 10.00 C ATOM 299 C THR A 20 -9.989 -22.721 -18.396 1.00 10.00 C ATOM 300 O THR A 20 -10.276 -21.706 -19.039 1.00 10.00 O ATOM 301 CB THR A 20 -11.672 -22.680 -16.549 1.00 10.00 C ATOM 302 OG1 THR A 20 -10.716 -22.575 -15.517 1.00 10.00 O ATOM 303 CG2 THR A 20 -12.941 -23.293 -15.954 1.00 10.00 C ATOM 0 H THR A 20 -10.540 -24.932 -16.271 1.00 10.00 H new ATOM 0 HA THR A 20 -11.886 -23.689 -18.462 1.00 10.00 H new ATOM 0 HB THR A 20 -11.910 -21.699 -16.959 1.00 10.00 H new ATOM 0 HG1 THR A 20 -11.084 -22.040 -14.783 1.00 10.00 H new ATOM 0 HG21 THR A 20 -13.298 -22.668 -15.135 1.00 10.00 H new ATOM 0 HG22 THR A 20 -13.710 -23.356 -16.724 1.00 10.00 H new ATOM 0 HG23 THR A 20 -12.721 -24.292 -15.578 1.00 10.00 H new ATOM 311 N LEU A 21 -8.723 -23.152 -18.301 1.00 10.00 N ATOM 312 CA LEU A 21 -7.587 -22.485 -18.947 1.00 10.00 C ATOM 313 C LEU A 21 -7.624 -22.656 -20.487 1.00 10.00 C ATOM 314 O LEU A 21 -8.183 -23.649 -20.968 1.00 10.00 O ATOM 315 CB LEU A 21 -6.272 -23.043 -18.368 1.00 10.00 C ATOM 316 CG LEU A 21 -6.078 -22.853 -16.849 1.00 10.00 C ATOM 317 CD1 LEU A 21 -4.698 -23.370 -16.441 1.00 10.00 C ATOM 318 CD2 LEU A 21 -6.171 -21.387 -16.416 1.00 10.00 C ATOM 0 H LEU A 21 -8.458 -23.981 -17.769 1.00 10.00 H new ATOM 0 HA LEU A 21 -7.650 -21.416 -18.742 1.00 10.00 H new ATOM 0 HB2 LEU A 21 -6.221 -24.108 -18.592 1.00 10.00 H new ATOM 0 HB3 LEU A 21 -5.438 -22.568 -18.885 1.00 10.00 H new ATOM 0 HG LEU A 21 -6.880 -23.408 -16.362 1.00 10.00 H new ATOM 0 HD11 LEU A 21 -4.562 -23.235 -15.368 1.00 10.00 H new ATOM 0 HD12 LEU A 21 -4.619 -24.429 -16.687 1.00 10.00 H new ATOM 0 HD13 LEU A 21 -3.928 -22.815 -16.977 1.00 10.00 H new ATOM 0 HD21 LEU A 21 -6.027 -21.316 -15.338 1.00 10.00 H new ATOM 0 HD22 LEU A 21 -5.400 -20.808 -16.924 1.00 10.00 H new ATOM 0 HD23 LEU A 21 -7.153 -20.992 -16.677 1.00 10.00 H new ATOM 330 N PRO A 22 -7.041 -21.725 -21.276 1.00 10.00 N ATOM 331 CA PRO A 22 -7.011 -21.808 -22.741 1.00 10.00 C ATOM 332 C PRO A 22 -6.442 -23.141 -23.252 1.00 10.00 C ATOM 333 O PRO A 22 -5.326 -23.526 -22.898 1.00 10.00 O ATOM 334 CB PRO A 22 -6.167 -20.617 -23.216 1.00 10.00 C ATOM 335 CG PRO A 22 -6.268 -19.618 -22.067 1.00 10.00 C ATOM 336 CD PRO A 22 -6.363 -20.513 -20.833 1.00 10.00 C ATOM 0 HA PRO A 22 -8.024 -21.769 -23.142 1.00 10.00 H new ATOM 0 HB2 PRO A 22 -5.133 -20.908 -23.403 1.00 10.00 H new ATOM 0 HB3 PRO A 22 -6.553 -20.198 -24.145 1.00 10.00 H new ATOM 0 HG2 PRO A 22 -5.397 -18.964 -22.024 1.00 10.00 H new ATOM 0 HG3 PRO A 22 -7.143 -18.976 -22.167 1.00 10.00 H new ATOM 0 HD2 PRO A 22 -5.373 -20.740 -20.437 1.00 10.00 H new ATOM 0 HD3 PRO A 22 -6.920 -20.022 -20.035 1.00 10.00 H new ATOM 344 N ASP A 23 -7.195 -23.850 -24.096 1.00 10.00 N ATOM 345 CA ASP A 23 -6.784 -25.156 -24.638 1.00 10.00 C ATOM 346 C ASP A 23 -5.478 -25.096 -25.445 1.00 10.00 C ATOM 347 O ASP A 23 -4.656 -26.011 -25.390 1.00 10.00 O ATOM 348 CB ASP A 23 -7.910 -25.719 -25.508 1.00 10.00 C ATOM 349 CG ASP A 23 -7.665 -27.193 -25.868 1.00 10.00 C ATOM 350 OD1 ASP A 23 -7.285 -27.982 -24.971 1.00 10.00 O ATOM 351 OD2 ASP A 23 -7.848 -27.567 -27.051 1.00 10.00 O ATOM 0 H ASP A 23 -8.108 -23.538 -24.426 1.00 10.00 H new ATOM 0 HA ASP A 23 -6.591 -25.810 -23.788 1.00 10.00 H new ATOM 0 HB2 ASP A 23 -8.859 -25.626 -24.980 1.00 10.00 H new ATOM 0 HB3 ASP A 23 -7.994 -25.130 -26.421 1.00 10.00 H new ATOM 356 N GLU A 24 -5.272 -23.996 -26.172 1.00 10.00 N ATOM 357 CA GLU A 24 -4.046 -23.747 -26.947 1.00 10.00 C ATOM 358 C GLU A 24 -2.816 -23.617 -26.031 1.00 10.00 C ATOM 359 O GLU A 24 -1.748 -24.146 -26.343 1.00 10.00 O ATOM 360 CB GLU A 24 -4.196 -22.475 -27.799 1.00 10.00 C ATOM 361 CG GLU A 24 -5.273 -22.610 -28.883 1.00 10.00 C ATOM 362 CD GLU A 24 -5.318 -21.353 -29.773 1.00 10.00 C ATOM 363 OE1 GLU A 24 -6.008 -20.368 -29.410 1.00 10.00 O ATOM 364 OE2 GLU A 24 -4.670 -21.339 -30.850 1.00 10.00 O ATOM 0 H GLU A 24 -5.956 -23.243 -26.243 1.00 10.00 H new ATOM 0 HA GLU A 24 -3.894 -24.604 -27.603 1.00 10.00 H new ATOM 0 HB2 GLU A 24 -4.444 -21.635 -27.150 1.00 10.00 H new ATOM 0 HB3 GLU A 24 -3.240 -22.243 -28.269 1.00 10.00 H new ATOM 0 HG2 GLU A 24 -5.069 -23.488 -29.496 1.00 10.00 H new ATOM 0 HG3 GLU A 24 -6.246 -22.766 -28.417 1.00 10.00 H new ATOM 371 N GLU A 25 -2.959 -22.958 -24.874 1.00 10.00 N ATOM 372 CA GLU A 25 -1.897 -22.826 -23.872 1.00 10.00 C ATOM 373 C GLU A 25 -1.619 -24.183 -23.203 1.00 10.00 C ATOM 374 O GLU A 25 -0.462 -24.568 -23.040 1.00 10.00 O ATOM 375 CB GLU A 25 -2.314 -21.765 -22.843 1.00 10.00 C ATOM 376 CG GLU A 25 -1.185 -21.328 -21.906 1.00 10.00 C ATOM 377 CD GLU A 25 -0.114 -20.492 -22.637 1.00 10.00 C ATOM 378 OE1 GLU A 25 -0.310 -19.263 -22.804 1.00 10.00 O ATOM 379 OE2 GLU A 25 0.933 -21.050 -23.043 1.00 10.00 O ATOM 0 H GLU A 25 -3.828 -22.496 -24.605 1.00 10.00 H new ATOM 0 HA GLU A 25 -0.971 -22.507 -24.351 1.00 10.00 H new ATOM 0 HB2 GLU A 25 -2.693 -20.890 -23.372 1.00 10.00 H new ATOM 0 HB3 GLU A 25 -3.137 -22.157 -22.245 1.00 10.00 H new ATOM 0 HG2 GLU A 25 -1.602 -20.744 -21.085 1.00 10.00 H new ATOM 0 HG3 GLU A 25 -0.718 -22.209 -21.466 1.00 10.00 H new ATOM 386 N VAL A 26 -2.673 -24.946 -22.880 1.00 10.00 N ATOM 387 CA VAL A 26 -2.566 -26.306 -22.320 1.00 10.00 C ATOM 388 C VAL A 26 -1.770 -27.198 -23.280 1.00 10.00 C ATOM 389 O VAL A 26 -0.812 -27.851 -22.865 1.00 10.00 O ATOM 390 CB VAL A 26 -3.974 -26.876 -22.028 1.00 10.00 C ATOM 391 CG1 VAL A 26 -4.025 -28.396 -21.815 1.00 10.00 C ATOM 392 CG2 VAL A 26 -4.563 -26.209 -20.778 1.00 10.00 C ATOM 0 H VAL A 26 -3.637 -24.635 -23.001 1.00 10.00 H new ATOM 0 HA VAL A 26 -2.028 -26.273 -21.372 1.00 10.00 H new ATOM 0 HB VAL A 26 -4.553 -26.657 -22.925 1.00 10.00 H new ATOM 0 HG11 VAL A 26 -5.052 -28.701 -21.617 1.00 10.00 H new ATOM 0 HG12 VAL A 26 -3.663 -28.901 -22.710 1.00 10.00 H new ATOM 0 HG13 VAL A 26 -3.396 -28.666 -20.966 1.00 10.00 H new ATOM 0 HG21 VAL A 26 -5.554 -26.617 -20.581 1.00 10.00 H new ATOM 0 HG22 VAL A 26 -3.915 -26.402 -19.923 1.00 10.00 H new ATOM 0 HG23 VAL A 26 -4.639 -25.134 -20.941 1.00 10.00 H new ATOM 402 N ASP A 27 -2.106 -27.190 -24.573 1.00 10.00 N ATOM 403 CA ASP A 27 -1.379 -27.964 -25.584 1.00 10.00 C ATOM 404 C ASP A 27 0.076 -27.492 -25.753 1.00 10.00 C ATOM 405 O ASP A 27 0.976 -28.316 -25.918 1.00 10.00 O ATOM 406 CB ASP A 27 -2.121 -27.920 -26.929 1.00 10.00 C ATOM 407 CG ASP A 27 -2.036 -29.280 -27.630 1.00 10.00 C ATOM 408 OD1 ASP A 27 -2.696 -30.220 -27.123 1.00 10.00 O ATOM 409 OD2 ASP A 27 -1.349 -29.405 -28.670 1.00 10.00 O ATOM 0 H ASP A 27 -2.886 -26.650 -24.948 1.00 10.00 H new ATOM 0 HA ASP A 27 -1.339 -28.995 -25.231 1.00 10.00 H new ATOM 0 HB2 ASP A 27 -3.165 -27.652 -26.767 1.00 10.00 H new ATOM 0 HB3 ASP A 27 -1.688 -27.148 -27.565 1.00 10.00 H new ATOM 414 N SER A 28 0.322 -26.178 -25.673 1.00 10.00 N ATOM 415 CA SER A 28 1.668 -25.593 -25.773 1.00 10.00 C ATOM 416 C SER A 28 2.579 -26.059 -24.631 1.00 10.00 C ATOM 417 O SER A 28 3.717 -26.456 -24.885 1.00 10.00 O ATOM 418 CB SER A 28 1.613 -24.060 -25.797 1.00 10.00 C ATOM 419 OG SER A 28 0.917 -23.596 -26.943 1.00 10.00 O ATOM 0 H SER A 28 -0.413 -25.484 -25.536 1.00 10.00 H new ATOM 0 HA SER A 28 2.089 -25.945 -26.715 1.00 10.00 H new ATOM 0 HB2 SER A 28 1.121 -23.696 -24.895 1.00 10.00 H new ATOM 0 HB3 SER A 28 2.625 -23.656 -25.793 1.00 10.00 H new ATOM 0 HG SER A 28 -0.045 -23.735 -26.820 1.00 10.00 H new ATOM 425 N ILE A 29 2.094 -26.062 -23.381 1.00 10.00 N ATOM 426 CA ILE A 29 2.861 -26.553 -22.226 1.00 10.00 C ATOM 427 C ILE A 29 3.128 -28.061 -22.375 1.00 10.00 C ATOM 428 O ILE A 29 4.261 -28.508 -22.183 1.00 10.00 O ATOM 429 CB ILE A 29 2.158 -26.215 -20.890 1.00 10.00 C ATOM 430 CG1 ILE A 29 1.972 -24.687 -20.721 1.00 10.00 C ATOM 431 CG2 ILE A 29 3.001 -26.751 -19.715 1.00 10.00 C ATOM 432 CD1 ILE A 29 0.996 -24.303 -19.600 1.00 10.00 C ATOM 0 H ILE A 29 1.161 -25.725 -23.142 1.00 10.00 H new ATOM 0 HA ILE A 29 3.823 -26.040 -22.204 1.00 10.00 H new ATOM 0 HB ILE A 29 1.174 -26.685 -20.898 1.00 10.00 H new ATOM 0 HG12 ILE A 29 2.942 -24.232 -20.518 1.00 10.00 H new ATOM 0 HG13 ILE A 29 1.614 -24.268 -21.661 1.00 10.00 H new ATOM 0 HG21 ILE A 29 2.506 -26.513 -18.774 1.00 10.00 H new ATOM 0 HG22 ILE A 29 3.107 -27.832 -19.806 1.00 10.00 H new ATOM 0 HG23 ILE A 29 3.987 -26.287 -19.734 1.00 10.00 H new ATOM 0 HD11 ILE A 29 0.917 -23.217 -19.542 1.00 10.00 H new ATOM 0 HD12 ILE A 29 0.014 -24.727 -19.811 1.00 10.00 H new ATOM 0 HD13 ILE A 29 1.362 -24.691 -18.650 1.00 10.00 H new ATOM 444 N LEU A 30 2.125 -28.855 -22.778 1.00 10.00 N ATOM 445 CA LEU A 30 2.306 -30.294 -23.022 1.00 10.00 C ATOM 446 C LEU A 30 3.366 -30.566 -24.104 1.00 10.00 C ATOM 447 O LEU A 30 4.175 -31.480 -23.944 1.00 10.00 O ATOM 448 CB LEU A 30 0.966 -30.956 -23.390 1.00 10.00 C ATOM 449 CG LEU A 30 -0.034 -31.101 -22.229 1.00 10.00 C ATOM 450 CD1 LEU A 30 -1.296 -31.798 -22.739 1.00 10.00 C ATOM 451 CD2 LEU A 30 0.539 -31.919 -21.073 1.00 10.00 C ATOM 0 H LEU A 30 1.175 -28.522 -22.943 1.00 10.00 H new ATOM 0 HA LEU A 30 2.670 -30.738 -22.095 1.00 10.00 H new ATOM 0 HB2 LEU A 30 0.496 -30.373 -24.182 1.00 10.00 H new ATOM 0 HB3 LEU A 30 1.168 -31.946 -23.800 1.00 10.00 H new ATOM 0 HG LEU A 30 -0.257 -30.100 -21.860 1.00 10.00 H new ATOM 0 HD11 LEU A 30 -2.009 -31.904 -21.921 1.00 10.00 H new ATOM 0 HD12 LEU A 30 -1.743 -31.203 -23.536 1.00 10.00 H new ATOM 0 HD13 LEU A 30 -1.037 -32.784 -23.124 1.00 10.00 H new ATOM 0 HD21 LEU A 30 -0.203 -31.994 -20.278 1.00 10.00 H new ATOM 0 HD22 LEU A 30 0.795 -32.918 -21.426 1.00 10.00 H new ATOM 0 HD23 LEU A 30 1.434 -31.429 -20.689 1.00 10.00 H new ATOM 463 N ALA A 31 3.411 -29.757 -25.165 1.00 10.00 N ATOM 464 CA ALA A 31 4.402 -29.854 -26.240 1.00 10.00 C ATOM 465 C ALA A 31 5.848 -29.496 -25.811 1.00 10.00 C ATOM 466 O ALA A 31 6.780 -29.701 -26.592 1.00 10.00 O ATOM 467 CB ALA A 31 3.933 -28.979 -27.410 1.00 10.00 C ATOM 0 H ALA A 31 2.744 -28.998 -25.304 1.00 10.00 H new ATOM 0 HA ALA A 31 4.461 -30.900 -26.539 1.00 10.00 H new ATOM 0 HB1 ALA A 31 4.658 -29.038 -28.222 1.00 10.00 H new ATOM 0 HB2 ALA A 31 2.964 -29.332 -27.763 1.00 10.00 H new ATOM 0 HB3 ALA A 31 3.843 -27.945 -27.078 1.00 10.00 H new ATOM 473 N GLU A 32 6.058 -28.976 -24.592 1.00 10.00 N ATOM 474 CA GLU A 32 7.377 -28.584 -24.062 1.00 10.00 C ATOM 475 C GLU A 32 7.779 -29.305 -22.758 1.00 10.00 C ATOM 476 O GLU A 32 8.972 -29.364 -22.452 1.00 10.00 O ATOM 477 CB GLU A 32 7.428 -27.059 -23.856 1.00 10.00 C ATOM 478 CG GLU A 32 7.395 -26.275 -25.176 1.00 10.00 C ATOM 479 CD GLU A 32 7.654 -24.775 -24.932 1.00 10.00 C ATOM 480 OE1 GLU A 32 8.836 -24.348 -24.964 1.00 10.00 O ATOM 481 OE2 GLU A 32 6.687 -24.005 -24.715 1.00 10.00 O ATOM 0 H GLU A 32 5.299 -28.812 -23.931 1.00 10.00 H new ATOM 0 HA GLU A 32 8.104 -28.896 -24.812 1.00 10.00 H new ATOM 0 HB2 GLU A 32 6.585 -26.753 -23.237 1.00 10.00 H new ATOM 0 HB3 GLU A 32 8.335 -26.802 -23.309 1.00 10.00 H new ATOM 0 HG2 GLU A 32 8.147 -26.672 -25.858 1.00 10.00 H new ATOM 0 HG3 GLU A 32 6.426 -26.407 -25.658 1.00 10.00 H new ATOM 488 N ASP A 33 6.831 -29.859 -21.988 1.00 10.00 N ATOM 489 CA ASP A 33 7.108 -30.546 -20.709 1.00 10.00 C ATOM 490 C ASP A 33 6.287 -31.828 -20.445 1.00 10.00 C ATOM 491 O ASP A 33 6.613 -32.584 -19.528 1.00 10.00 O ATOM 492 CB ASP A 33 6.901 -29.541 -19.561 1.00 10.00 C ATOM 493 CG ASP A 33 7.627 -29.948 -18.264 1.00 10.00 C ATOM 494 OD1 ASP A 33 8.850 -30.230 -18.309 1.00 10.00 O ATOM 495 OD2 ASP A 33 6.999 -29.924 -17.179 1.00 10.00 O ATOM 0 H ASP A 33 5.841 -29.845 -22.234 1.00 10.00 H new ATOM 0 HA ASP A 33 8.139 -30.894 -20.771 1.00 10.00 H new ATOM 0 HB2 ASP A 33 7.256 -28.560 -19.876 1.00 10.00 H new ATOM 0 HB3 ASP A 33 5.834 -29.444 -19.358 1.00 10.00 H new ATOM 500 N GLY A 34 5.241 -32.111 -21.233 1.00 10.00 N ATOM 501 CA GLY A 34 4.392 -33.308 -21.097 1.00 10.00 C ATOM 502 C GLY A 34 3.431 -33.325 -19.894 1.00 10.00 C ATOM 503 O GLY A 34 2.661 -34.277 -19.744 1.00 10.00 O ATOM 0 H GLY A 34 4.953 -31.503 -22.000 1.00 10.00 H new ATOM 0 HA2 GLY A 34 3.803 -33.416 -22.008 1.00 10.00 H new ATOM 0 HA3 GLY A 34 5.040 -34.182 -21.031 1.00 10.00 H new ATOM 507 N GLU A 35 3.445 -32.291 -19.047 1.00 10.00 N ATOM 508 CA GLU A 35 2.583 -32.158 -17.863 1.00 10.00 C ATOM 509 C GLU A 35 2.368 -30.689 -17.455 1.00 10.00 C ATOM 510 O GLU A 35 3.126 -29.802 -17.856 1.00 10.00 O ATOM 511 CB GLU A 35 3.168 -32.960 -16.681 1.00 10.00 C ATOM 512 CG GLU A 35 4.549 -32.477 -16.215 1.00 10.00 C ATOM 513 CD GLU A 35 5.095 -33.355 -15.073 1.00 10.00 C ATOM 514 OE1 GLU A 35 5.783 -34.370 -15.350 1.00 10.00 O ATOM 515 OE2 GLU A 35 4.863 -33.022 -13.885 1.00 10.00 O ATOM 0 H GLU A 35 4.075 -31.498 -19.168 1.00 10.00 H new ATOM 0 HA GLU A 35 1.607 -32.565 -18.130 1.00 10.00 H new ATOM 0 HB2 GLU A 35 2.475 -32.907 -15.842 1.00 10.00 H new ATOM 0 HB3 GLU A 35 3.240 -34.009 -16.969 1.00 10.00 H new ATOM 0 HG2 GLU A 35 5.245 -32.495 -17.054 1.00 10.00 H new ATOM 0 HG3 GLU A 35 4.480 -31.442 -15.880 1.00 10.00 H new ATOM 522 N ILE A 36 1.329 -30.435 -16.652 1.00 10.00 N ATOM 523 CA ILE A 36 0.936 -29.114 -16.143 1.00 10.00 C ATOM 524 C ILE A 36 0.628 -29.211 -14.645 1.00 10.00 C ATOM 525 O ILE A 36 -0.075 -30.120 -14.205 1.00 10.00 O ATOM 526 CB ILE A 36 -0.313 -28.594 -16.898 1.00 10.00 C ATOM 527 CG1 ILE A 36 -0.085 -28.590 -18.425 1.00 10.00 C ATOM 528 CG2 ILE A 36 -0.709 -27.184 -16.409 1.00 10.00 C ATOM 529 CD1 ILE A 36 -1.327 -28.211 -19.221 1.00 10.00 C ATOM 0 H ILE A 36 0.711 -31.177 -16.324 1.00 10.00 H new ATOM 0 HA ILE A 36 1.759 -28.417 -16.303 1.00 10.00 H new ATOM 0 HB ILE A 36 -1.134 -29.277 -16.680 1.00 10.00 H new ATOM 0 HG12 ILE A 36 0.717 -27.892 -18.663 1.00 10.00 H new ATOM 0 HG13 ILE A 36 0.250 -29.579 -18.737 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -1.588 -26.843 -16.955 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -0.935 -27.219 -15.343 1.00 10.00 H new ATOM 0 HG23 ILE A 36 0.116 -26.494 -16.583 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -1.096 -28.228 -20.286 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -2.125 -28.923 -19.011 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -1.650 -27.210 -18.936 1.00 10.00 H new ATOM 541 N ASP A 37 1.107 -28.242 -13.867 1.00 10.00 N ATOM 542 CA ASP A 37 0.822 -28.105 -12.435 1.00 10.00 C ATOM 543 C ASP A 37 -0.208 -26.977 -12.243 1.00 10.00 C ATOM 544 O ASP A 37 -0.062 -25.892 -12.815 1.00 10.00 O ATOM 545 CB ASP A 37 2.128 -27.835 -11.676 1.00 10.00 C ATOM 546 CG ASP A 37 1.892 -27.679 -10.166 1.00 10.00 C ATOM 547 OD1 ASP A 37 1.812 -28.709 -9.456 1.00 10.00 O ATOM 548 OD2 ASP A 37 1.813 -26.526 -9.683 1.00 10.00 O ATOM 0 H ASP A 37 1.721 -27.509 -14.223 1.00 10.00 H new ATOM 0 HA ASP A 37 0.397 -29.025 -12.032 1.00 10.00 H new ATOM 0 HB2 ASP A 37 2.826 -28.654 -11.852 1.00 10.00 H new ATOM 0 HB3 ASP A 37 2.594 -26.930 -12.066 1.00 10.00 H new ATOM 553 N MET A 38 -1.255 -27.233 -11.455 1.00 10.00 N ATOM 554 CA MET A 38 -2.354 -26.298 -11.189 1.00 10.00 C ATOM 555 C MET A 38 -2.580 -26.116 -9.681 1.00 10.00 C ATOM 556 O MET A 38 -2.269 -26.996 -8.877 1.00 10.00 O ATOM 557 CB MET A 38 -3.617 -26.763 -11.942 1.00 10.00 C ATOM 558 CG MET A 38 -4.788 -25.772 -11.843 1.00 10.00 C ATOM 559 SD MET A 38 -4.390 -24.082 -12.378 1.00 10.00 S ATOM 560 CE MET A 38 -5.859 -23.201 -11.791 1.00 10.00 C ATOM 0 H MET A 38 -1.366 -28.123 -10.969 1.00 10.00 H new ATOM 0 HA MET A 38 -2.092 -25.309 -11.566 1.00 10.00 H new ATOM 0 HB2 MET A 38 -3.369 -26.916 -12.992 1.00 10.00 H new ATOM 0 HB3 MET A 38 -3.933 -27.728 -11.545 1.00 10.00 H new ATOM 0 HG2 MET A 38 -5.616 -26.145 -12.446 1.00 10.00 H new ATOM 0 HG3 MET A 38 -5.135 -25.741 -10.810 1.00 10.00 H new ATOM 0 HE1 MET A 38 -5.705 -22.127 -11.896 1.00 10.00 H new ATOM 0 HE2 MET A 38 -6.724 -23.503 -12.381 1.00 10.00 H new ATOM 0 HE3 MET A 38 -6.033 -23.442 -10.742 1.00 10.00 H new ATOM 570 N HIS A 39 -3.109 -24.953 -9.299 1.00 10.00 N ATOM 571 CA HIS A 39 -3.330 -24.548 -7.912 1.00 10.00 C ATOM 572 C HIS A 39 -4.749 -24.873 -7.414 1.00 10.00 C ATOM 573 O HIS A 39 -5.750 -24.591 -8.080 1.00 10.00 O ATOM 574 CB HIS A 39 -3.073 -23.036 -7.844 1.00 10.00 C ATOM 575 CG HIS A 39 -3.284 -22.400 -6.492 1.00 10.00 C ATOM 576 ND1 HIS A 39 -2.753 -22.811 -5.288 1.00 10.00 N ATOM 577 CD2 HIS A 39 -3.961 -21.233 -6.255 1.00 10.00 C ATOM 578 CE1 HIS A 39 -3.078 -21.899 -4.359 1.00 10.00 C ATOM 579 NE2 HIS A 39 -3.826 -20.919 -4.896 1.00 10.00 N ATOM 0 H HIS A 39 -3.405 -24.244 -9.970 1.00 10.00 H new ATOM 0 HA HIS A 39 -2.654 -25.104 -7.262 1.00 10.00 H new ATOM 0 HB2 HIS A 39 -2.047 -22.845 -8.159 1.00 10.00 H new ATOM 0 HB3 HIS A 39 -3.725 -22.542 -8.564 1.00 10.00 H new ATOM 0 HD1 HIS A 39 -2.209 -23.659 -5.131 1.00 10.00 H new ATOM 0 HD2 HIS A 39 -4.504 -20.655 -6.988 1.00 10.00 H new ATOM 0 HE1 HIS A 39 -2.780 -21.946 -3.322 1.00 10.00 H new ATOM 587 N CYS A 40 -4.810 -25.431 -6.204 1.00 10.00 N ATOM 588 CA CYS A 40 -6.009 -25.779 -5.457 1.00 10.00 C ATOM 589 C CYS A 40 -6.590 -24.510 -4.800 1.00 10.00 C ATOM 590 O CYS A 40 -6.422 -24.270 -3.600 1.00 10.00 O ATOM 591 CB CYS A 40 -5.616 -26.844 -4.423 1.00 10.00 C ATOM 592 SG CYS A 40 -7.071 -27.648 -3.714 1.00 10.00 S ATOM 0 H CYS A 40 -3.962 -25.666 -5.689 1.00 10.00 H new ATOM 0 HA CYS A 40 -6.786 -26.186 -6.104 1.00 10.00 H new ATOM 0 HB2 CYS A 40 -4.979 -27.592 -4.894 1.00 10.00 H new ATOM 0 HB3 CYS A 40 -5.031 -26.382 -3.628 1.00 10.00 H new ATOM 0 HG CYS A 40 -7.129 -27.396 -2.440 1.00 10.00 H new ATOM 597 N ASP A 41 -7.251 -23.662 -5.592 1.00 10.00 N ATOM 598 CA ASP A 41 -7.857 -22.405 -5.120 1.00 10.00 C ATOM 599 C ASP A 41 -8.885 -22.598 -3.978 1.00 10.00 C ATOM 600 O ASP A 41 -9.220 -21.645 -3.269 1.00 10.00 O ATOM 601 CB ASP A 41 -8.452 -21.624 -6.301 1.00 10.00 C ATOM 602 CG ASP A 41 -9.769 -22.227 -6.820 1.00 10.00 C ATOM 603 OD1 ASP A 41 -9.721 -23.224 -7.576 1.00 10.00 O ATOM 604 OD2 ASP A 41 -10.853 -21.686 -6.490 1.00 10.00 O ATOM 0 H ASP A 41 -7.384 -23.826 -6.590 1.00 10.00 H new ATOM 0 HA ASP A 41 -7.054 -21.816 -4.678 1.00 10.00 H new ATOM 0 HB2 ASP A 41 -8.627 -20.592 -5.996 1.00 10.00 H new ATOM 0 HB3 ASP A 41 -7.726 -21.597 -7.114 1.00 10.00 H new ATOM 609 N TYR A 42 -9.343 -23.837 -3.766 1.00 10.00 N ATOM 610 CA TYR A 42 -10.233 -24.252 -2.685 1.00 10.00 C ATOM 611 C TYR A 42 -9.621 -24.050 -1.284 1.00 10.00 C ATOM 612 O TYR A 42 -10.357 -23.699 -0.356 1.00 10.00 O ATOM 613 CB TYR A 42 -10.579 -25.735 -2.882 1.00 10.00 C ATOM 614 CG TYR A 42 -11.563 -26.002 -4.007 1.00 10.00 C ATOM 615 CD1 TYR A 42 -12.945 -25.876 -3.761 1.00 10.00 C ATOM 616 CD2 TYR A 42 -11.107 -26.355 -5.294 1.00 10.00 C ATOM 617 CE1 TYR A 42 -13.872 -26.090 -4.800 1.00 10.00 C ATOM 618 CE2 TYR A 42 -12.032 -26.546 -6.340 1.00 10.00 C ATOM 619 CZ TYR A 42 -13.417 -26.416 -6.096 1.00 10.00 C ATOM 620 OH TYR A 42 -14.318 -26.609 -7.098 1.00 10.00 O ATOM 0 H TYR A 42 -9.088 -24.613 -4.376 1.00 10.00 H new ATOM 0 HA TYR A 42 -11.123 -23.624 -2.731 1.00 10.00 H new ATOM 0 HB2 TYR A 42 -9.660 -26.287 -3.080 1.00 10.00 H new ATOM 0 HB3 TYR A 42 -10.993 -26.126 -1.953 1.00 10.00 H new ATOM 0 HD1 TYR A 42 -13.294 -25.615 -2.773 1.00 10.00 H new ATOM 0 HD2 TYR A 42 -10.050 -26.479 -5.478 1.00 10.00 H new ATOM 0 HE1 TYR A 42 -14.931 -26.005 -4.605 1.00 10.00 H new ATOM 0 HE2 TYR A 42 -11.681 -26.793 -7.331 1.00 10.00 H new ATOM 0 HH TYR A 42 -13.843 -26.825 -7.928 1.00 10.00 H new ATOM 630 N CYS A 43 -8.306 -24.272 -1.119 1.00 10.00 N ATOM 631 CA CYS A 43 -7.618 -24.155 0.177 1.00 10.00 C ATOM 632 C CYS A 43 -6.130 -23.729 0.160 1.00 10.00 C ATOM 633 O CYS A 43 -5.641 -23.277 1.200 1.00 10.00 O ATOM 634 CB CYS A 43 -7.777 -25.480 0.931 1.00 10.00 C ATOM 635 SG CYS A 43 -7.165 -26.870 -0.055 1.00 10.00 S ATOM 0 H CYS A 43 -7.688 -24.539 -1.885 1.00 10.00 H new ATOM 0 HA CYS A 43 -8.106 -23.318 0.677 1.00 10.00 H new ATOM 0 HB2 CYS A 43 -7.233 -25.432 1.874 1.00 10.00 H new ATOM 0 HB3 CYS A 43 -8.827 -25.639 1.176 1.00 10.00 H new ATOM 0 HG CYS A 43 -7.313 -27.975 0.614 1.00 10.00 H new ATOM 640 N GLY A 44 -5.406 -23.826 -0.964 1.00 10.00 N ATOM 641 CA GLY A 44 -4.010 -23.365 -1.075 1.00 10.00 C ATOM 642 C GLY A 44 -2.997 -24.370 -1.643 1.00 10.00 C ATOM 643 O GLY A 44 -1.873 -23.983 -1.967 1.00 10.00 O ATOM 0 H GLY A 44 -5.772 -24.228 -1.827 1.00 10.00 H new ATOM 0 HA2 GLY A 44 -3.994 -22.474 -1.703 1.00 10.00 H new ATOM 0 HA3 GLY A 44 -3.671 -23.063 -0.084 1.00 10.00 H new ATOM 647 N ASN A 45 -3.370 -25.647 -1.753 1.00 10.00 N ATOM 648 CA ASN A 45 -2.532 -26.740 -2.272 1.00 10.00 C ATOM 649 C ASN A 45 -2.281 -26.643 -3.807 1.00 10.00 C ATOM 650 O ASN A 45 -2.593 -25.637 -4.449 1.00 10.00 O ATOM 651 CB ASN A 45 -3.228 -28.047 -1.824 1.00 10.00 C ATOM 652 CG ASN A 45 -2.403 -29.315 -1.987 1.00 10.00 C ATOM 653 OD1 ASN A 45 -1.184 -29.292 -2.085 1.00 10.00 O ATOM 654 ND2 ASN A 45 -3.041 -30.459 -2.028 1.00 10.00 N ATOM 0 H ASN A 45 -4.298 -25.964 -1.474 1.00 10.00 H new ATOM 0 HA ASN A 45 -1.521 -26.693 -1.868 1.00 10.00 H new ATOM 0 HB2 ASN A 45 -3.508 -27.948 -0.775 1.00 10.00 H new ATOM 0 HB3 ASN A 45 -4.152 -28.160 -2.391 1.00 10.00 H new ATOM 0 HD21 ASN A 45 -2.521 -31.329 -2.142 1.00 10.00 H new ATOM 0 HD22 ASN A 45 -4.058 -30.479 -1.946 1.00 10.00 H new ATOM 661 N HIS A 46 -1.728 -27.691 -4.422 1.00 10.00 N ATOM 662 CA HIS A 46 -1.495 -27.822 -5.865 1.00 10.00 C ATOM 663 C HIS A 46 -1.531 -29.306 -6.291 1.00 10.00 C ATOM 664 O HIS A 46 -1.386 -30.199 -5.450 1.00 10.00 O ATOM 665 CB HIS A 46 -0.170 -27.145 -6.257 1.00 10.00 C ATOM 666 CG HIS A 46 1.071 -27.883 -5.820 1.00 10.00 C ATOM 667 ND1 HIS A 46 1.939 -28.558 -6.649 1.00 10.00 N ATOM 668 CD2 HIS A 46 1.563 -27.995 -4.547 1.00 10.00 C ATOM 669 CE1 HIS A 46 2.929 -29.066 -5.899 1.00 10.00 C ATOM 670 NE2 HIS A 46 2.744 -28.750 -4.603 1.00 10.00 N ATOM 0 H HIS A 46 -1.415 -28.512 -3.904 1.00 10.00 H new ATOM 0 HA HIS A 46 -2.297 -27.312 -6.399 1.00 10.00 H new ATOM 0 HB2 HIS A 46 -0.144 -27.029 -7.341 1.00 10.00 H new ATOM 0 HB3 HIS A 46 -0.150 -26.143 -5.829 1.00 10.00 H new ATOM 0 HD1 HIS A 46 1.845 -28.655 -7.660 1.00 10.00 H new ATOM 0 HD2 HIS A 46 1.120 -27.576 -3.656 1.00 10.00 H new ATOM 0 HE1 HIS A 46 3.756 -29.646 -6.280 1.00 10.00 H new ATOM 678 N TYR A 47 -1.710 -29.578 -7.587 1.00 10.00 N ATOM 679 CA TYR A 47 -1.786 -30.917 -8.172 1.00 10.00 C ATOM 680 C TYR A 47 -1.215 -30.864 -9.592 1.00 10.00 C ATOM 681 O TYR A 47 -1.352 -29.847 -10.278 1.00 10.00 O ATOM 682 CB TYR A 47 -3.251 -31.385 -8.250 1.00 10.00 C ATOM 683 CG TYR A 47 -3.926 -31.740 -6.935 1.00 10.00 C ATOM 684 CD1 TYR A 47 -4.582 -30.749 -6.175 1.00 10.00 C ATOM 685 CD2 TYR A 47 -3.942 -33.079 -6.497 1.00 10.00 C ATOM 686 CE1 TYR A 47 -5.253 -31.093 -4.985 1.00 10.00 C ATOM 687 CE2 TYR A 47 -4.621 -33.430 -5.315 1.00 10.00 C ATOM 688 CZ TYR A 47 -5.277 -32.438 -4.554 1.00 10.00 C ATOM 689 OH TYR A 47 -5.920 -32.790 -3.408 1.00 10.00 O ATOM 0 H TYR A 47 -1.810 -28.840 -8.284 1.00 10.00 H new ATOM 0 HA TYR A 47 -1.220 -31.611 -7.551 1.00 10.00 H new ATOM 0 HB2 TYR A 47 -3.834 -30.599 -8.730 1.00 10.00 H new ATOM 0 HB3 TYR A 47 -3.295 -32.258 -8.901 1.00 10.00 H new ATOM 0 HD1 TYR A 47 -4.570 -29.721 -6.507 1.00 10.00 H new ATOM 0 HD2 TYR A 47 -3.431 -33.839 -7.070 1.00 10.00 H new ATOM 0 HE1 TYR A 47 -5.748 -30.330 -4.403 1.00 10.00 H new ATOM 0 HE2 TYR A 47 -4.640 -34.460 -4.990 1.00 10.00 H new ATOM 0 HH TYR A 47 -5.834 -33.756 -3.268 1.00 10.00 H new ATOM 699 N LEU A 48 -0.615 -31.966 -10.048 1.00 10.00 N ATOM 700 CA LEU A 48 -0.024 -32.075 -11.385 1.00 10.00 C ATOM 701 C LEU A 48 -0.779 -33.074 -12.276 1.00 10.00 C ATOM 702 O LEU A 48 -1.322 -34.071 -11.788 1.00 10.00 O ATOM 703 CB LEU A 48 1.501 -32.291 -11.292 1.00 10.00 C ATOM 704 CG LEU A 48 1.995 -33.572 -10.582 1.00 10.00 C ATOM 705 CD1 LEU A 48 1.996 -34.807 -11.488 1.00 10.00 C ATOM 706 CD2 LEU A 48 3.436 -33.371 -10.104 1.00 10.00 C ATOM 0 H LEU A 48 -0.525 -32.817 -9.494 1.00 10.00 H new ATOM 0 HA LEU A 48 -0.149 -31.126 -11.906 1.00 10.00 H new ATOM 0 HB2 LEU A 48 1.904 -32.290 -12.305 1.00 10.00 H new ATOM 0 HB3 LEU A 48 1.932 -31.433 -10.777 1.00 10.00 H new ATOM 0 HG LEU A 48 1.302 -33.743 -9.759 1.00 10.00 H new ATOM 0 HD11 LEU A 48 2.354 -35.670 -10.926 1.00 10.00 H new ATOM 0 HD12 LEU A 48 0.983 -34.999 -11.842 1.00 10.00 H new ATOM 0 HD13 LEU A 48 2.652 -34.632 -12.341 1.00 10.00 H new ATOM 0 HD21 LEU A 48 3.783 -34.275 -9.604 1.00 10.00 H new ATOM 0 HD22 LEU A 48 4.077 -33.161 -10.960 1.00 10.00 H new ATOM 0 HD23 LEU A 48 3.475 -32.533 -9.408 1.00 10.00 H new ATOM 718 N PHE A 49 -0.861 -32.774 -13.573 1.00 10.00 N ATOM 719 CA PHE A 49 -1.629 -33.517 -14.577 1.00 10.00 C ATOM 720 C PHE A 49 -0.816 -33.749 -15.856 1.00 10.00 C ATOM 721 O PHE A 49 -0.293 -32.805 -16.452 1.00 10.00 O ATOM 722 CB PHE A 49 -2.904 -32.716 -14.898 1.00 10.00 C ATOM 723 CG PHE A 49 -3.807 -32.482 -13.701 1.00 10.00 C ATOM 724 CD1 PHE A 49 -3.628 -31.353 -12.876 1.00 10.00 C ATOM 725 CD2 PHE A 49 -4.801 -33.424 -13.384 1.00 10.00 C ATOM 726 CE1 PHE A 49 -4.425 -31.184 -11.730 1.00 10.00 C ATOM 727 CE2 PHE A 49 -5.585 -33.265 -12.230 1.00 10.00 C ATOM 728 CZ PHE A 49 -5.394 -32.149 -11.402 1.00 10.00 C ATOM 0 H PHE A 49 -0.373 -31.972 -13.971 1.00 10.00 H new ATOM 0 HA PHE A 49 -1.882 -34.498 -14.176 1.00 10.00 H new ATOM 0 HB2 PHE A 49 -2.618 -31.752 -15.318 1.00 10.00 H new ATOM 0 HB3 PHE A 49 -3.468 -33.244 -15.667 1.00 10.00 H new ATOM 0 HD1 PHE A 49 -2.878 -30.617 -13.125 1.00 10.00 H new ATOM 0 HD2 PHE A 49 -4.962 -34.274 -14.031 1.00 10.00 H new ATOM 0 HE1 PHE A 49 -4.293 -30.315 -11.103 1.00 10.00 H new ATOM 0 HE2 PHE A 49 -6.334 -34.001 -11.980 1.00 10.00 H new ATOM 0 HZ PHE A 49 -5.992 -32.031 -10.511 1.00 10.00 H new ATOM 738 N ASN A 50 -0.725 -35.008 -16.291 1.00 10.00 N ATOM 739 CA ASN A 50 -0.019 -35.402 -17.516 1.00 10.00 C ATOM 740 C ASN A 50 -0.958 -35.331 -18.736 1.00 10.00 C ATOM 741 O ASN A 50 -2.177 -35.189 -18.593 1.00 10.00 O ATOM 742 CB ASN A 50 0.544 -36.829 -17.346 1.00 10.00 C ATOM 743 CG ASN A 50 1.472 -37.011 -16.150 1.00 10.00 C ATOM 744 OD1 ASN A 50 2.070 -36.084 -15.623 1.00 10.00 O ATOM 745 ND2 ASN A 50 1.621 -38.227 -15.673 1.00 10.00 N ATOM 0 H ASN A 50 -1.145 -35.795 -15.796 1.00 10.00 H new ATOM 0 HA ASN A 50 0.805 -34.709 -17.690 1.00 10.00 H new ATOM 0 HB2 ASN A 50 -0.290 -37.525 -17.250 1.00 10.00 H new ATOM 0 HB3 ASN A 50 1.084 -37.102 -18.252 1.00 10.00 H new ATOM 0 HD21 ASN A 50 2.230 -38.389 -14.871 1.00 10.00 H new ATOM 0 HD22 ASN A 50 1.127 -39.008 -16.105 1.00 10.00 H new ATOM 752 N ALA A 51 -0.408 -35.490 -19.942 1.00 10.00 N ATOM 753 CA ALA A 51 -1.178 -35.484 -21.192 1.00 10.00 C ATOM 754 C ALA A 51 -2.323 -36.522 -21.198 1.00 10.00 C ATOM 755 O ALA A 51 -3.410 -36.245 -21.704 1.00 10.00 O ATOM 756 CB ALA A 51 -0.209 -35.723 -22.357 1.00 10.00 C ATOM 0 H ALA A 51 0.593 -35.628 -20.082 1.00 10.00 H new ATOM 0 HA ALA A 51 -1.663 -34.513 -21.295 1.00 10.00 H new ATOM 0 HB1 ALA A 51 -0.762 -35.722 -23.296 1.00 10.00 H new ATOM 0 HB2 ALA A 51 0.540 -34.931 -22.376 1.00 10.00 H new ATOM 0 HB3 ALA A 51 0.285 -36.686 -22.228 1.00 10.00 H new ATOM 762 N MET A 52 -2.098 -37.702 -20.606 1.00 10.00 N ATOM 763 CA MET A 52 -3.085 -38.785 -20.497 1.00 10.00 C ATOM 764 C MET A 52 -4.290 -38.397 -19.621 1.00 10.00 C ATOM 765 O MET A 52 -5.427 -38.739 -19.941 1.00 10.00 O ATOM 766 CB MET A 52 -2.426 -40.055 -19.925 1.00 10.00 C ATOM 767 CG MET A 52 -1.242 -40.577 -20.753 1.00 10.00 C ATOM 768 SD MET A 52 0.332 -39.693 -20.526 1.00 10.00 S ATOM 769 CE MET A 52 1.365 -40.625 -21.689 1.00 10.00 C ATOM 0 H MET A 52 -1.202 -37.936 -20.179 1.00 10.00 H new ATOM 0 HA MET A 52 -3.453 -38.977 -21.505 1.00 10.00 H new ATOM 0 HB2 MET A 52 -2.083 -39.848 -18.911 1.00 10.00 H new ATOM 0 HB3 MET A 52 -3.179 -40.840 -19.852 1.00 10.00 H new ATOM 0 HG2 MET A 52 -1.086 -41.627 -20.507 1.00 10.00 H new ATOM 0 HG3 MET A 52 -1.513 -40.533 -21.808 1.00 10.00 H new ATOM 0 HE1 MET A 52 2.376 -40.219 -21.683 1.00 10.00 H new ATOM 0 HE2 MET A 52 1.393 -41.673 -21.391 1.00 10.00 H new ATOM 0 HE3 MET A 52 0.947 -40.544 -22.692 1.00 10.00 H new ATOM 779 N ASP A 53 -4.058 -37.659 -18.531 1.00 10.00 N ATOM 780 CA ASP A 53 -5.113 -37.160 -17.636 1.00 10.00 C ATOM 781 C ASP A 53 -5.899 -36.026 -18.325 1.00 10.00 C ATOM 782 O ASP A 53 -7.130 -36.006 -18.344 1.00 10.00 O ATOM 783 CB ASP A 53 -4.461 -36.688 -16.325 1.00 10.00 C ATOM 784 CG ASP A 53 -5.407 -36.727 -15.112 1.00 10.00 C ATOM 785 OD1 ASP A 53 -6.602 -36.378 -15.235 1.00 10.00 O ATOM 786 OD2 ASP A 53 -4.928 -37.074 -14.005 1.00 10.00 O ATOM 0 H ASP A 53 -3.119 -37.386 -18.239 1.00 10.00 H new ATOM 0 HA ASP A 53 -5.825 -37.953 -17.407 1.00 10.00 H new ATOM 0 HB2 ASP A 53 -3.592 -37.313 -16.117 1.00 10.00 H new ATOM 0 HB3 ASP A 53 -4.097 -35.669 -16.457 1.00 10.00 H new ATOM 791 N ILE A 54 -5.173 -35.108 -18.974 1.00 10.00 N ATOM 792 CA ILE A 54 -5.724 -33.990 -19.748 1.00 10.00 C ATOM 793 C ILE A 54 -6.603 -34.487 -20.901 1.00 10.00 C ATOM 794 O ILE A 54 -7.620 -33.865 -21.208 1.00 10.00 O ATOM 795 CB ILE A 54 -4.576 -33.044 -20.159 1.00 10.00 C ATOM 796 CG1 ILE A 54 -4.144 -32.277 -18.887 1.00 10.00 C ATOM 797 CG2 ILE A 54 -4.997 -32.061 -21.265 1.00 10.00 C ATOM 798 CD1 ILE A 54 -2.764 -31.626 -18.974 1.00 10.00 C ATOM 0 H ILE A 54 -4.153 -35.124 -18.975 1.00 10.00 H new ATOM 0 HA ILE A 54 -6.405 -33.399 -19.135 1.00 10.00 H new ATOM 0 HB ILE A 54 -3.752 -33.626 -20.572 1.00 10.00 H new ATOM 0 HG12 ILE A 54 -4.883 -31.504 -18.676 1.00 10.00 H new ATOM 0 HG13 ILE A 54 -4.154 -32.966 -18.042 1.00 10.00 H new ATOM 0 HG21 ILE A 54 -4.155 -31.417 -21.519 1.00 10.00 H new ATOM 0 HG22 ILE A 54 -5.307 -32.619 -22.149 1.00 10.00 H new ATOM 0 HG23 ILE A 54 -5.827 -31.450 -20.912 1.00 10.00 H new ATOM 0 HD11 ILE A 54 -2.545 -31.111 -18.039 1.00 10.00 H new ATOM 0 HD12 ILE A 54 -2.010 -32.393 -19.151 1.00 10.00 H new ATOM 0 HD13 ILE A 54 -2.751 -30.909 -19.795 1.00 10.00 H new ATOM 810 N ALA A 55 -6.274 -35.633 -21.501 1.00 10.00 N ATOM 811 CA ALA A 55 -7.117 -36.250 -22.525 1.00 10.00 C ATOM 812 C ALA A 55 -8.525 -36.572 -21.983 1.00 10.00 C ATOM 813 O ALA A 55 -9.501 -36.386 -22.701 1.00 10.00 O ATOM 814 CB ALA A 55 -6.439 -37.503 -23.086 1.00 10.00 C ATOM 0 H ALA A 55 -5.423 -36.155 -21.293 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.243 -35.533 -23.336 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -7.077 -37.952 -23.847 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -5.481 -37.231 -23.530 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -6.275 -38.219 -22.281 1.00 10.00 H new ATOM 820 N GLU A 56 -8.673 -36.979 -20.715 1.00 10.00 N ATOM 821 CA GLU A 56 -9.991 -37.224 -20.105 1.00 10.00 C ATOM 822 C GLU A 56 -10.719 -35.899 -19.830 1.00 10.00 C ATOM 823 O GLU A 56 -11.918 -35.782 -20.088 1.00 10.00 O ATOM 824 CB GLU A 56 -9.872 -38.052 -18.814 1.00 10.00 C ATOM 825 CG GLU A 56 -9.305 -39.455 -19.073 1.00 10.00 C ATOM 826 CD GLU A 56 -9.344 -40.317 -17.797 1.00 10.00 C ATOM 827 OE1 GLU A 56 -10.421 -40.876 -17.472 1.00 10.00 O ATOM 828 OE2 GLU A 56 -8.299 -40.463 -17.116 1.00 10.00 O ATOM 0 H GLU A 56 -7.889 -37.147 -20.085 1.00 10.00 H new ATOM 0 HA GLU A 56 -10.579 -37.802 -20.818 1.00 10.00 H new ATOM 0 HB2 GLU A 56 -9.230 -37.528 -18.106 1.00 10.00 H new ATOM 0 HB3 GLU A 56 -10.854 -38.139 -18.349 1.00 10.00 H new ATOM 0 HG2 GLU A 56 -9.879 -39.942 -19.861 1.00 10.00 H new ATOM 0 HG3 GLU A 56 -8.278 -39.375 -19.429 1.00 10.00 H new ATOM 835 N ILE A 57 -9.999 -34.865 -19.378 1.00 10.00 N ATOM 836 CA ILE A 57 -10.550 -33.515 -19.173 1.00 10.00 C ATOM 837 C ILE A 57 -11.109 -32.961 -20.502 1.00 10.00 C ATOM 838 O ILE A 57 -12.172 -32.340 -20.518 1.00 10.00 O ATOM 839 CB ILE A 57 -9.462 -32.608 -18.549 1.00 10.00 C ATOM 840 CG1 ILE A 57 -9.069 -33.131 -17.145 1.00 10.00 C ATOM 841 CG2 ILE A 57 -9.923 -31.144 -18.451 1.00 10.00 C ATOM 842 CD1 ILE A 57 -7.837 -32.447 -16.542 1.00 10.00 C ATOM 0 H ILE A 57 -9.010 -34.940 -19.142 1.00 10.00 H new ATOM 0 HA ILE A 57 -11.387 -33.548 -18.475 1.00 10.00 H new ATOM 0 HB ILE A 57 -8.593 -32.641 -19.207 1.00 10.00 H new ATOM 0 HG12 ILE A 57 -9.913 -32.995 -16.469 1.00 10.00 H new ATOM 0 HG13 ILE A 57 -8.881 -34.203 -17.208 1.00 10.00 H new ATOM 0 HG21 ILE A 57 -9.130 -30.542 -18.008 1.00 10.00 H new ATOM 0 HG22 ILE A 57 -10.151 -30.767 -19.448 1.00 10.00 H new ATOM 0 HG23 ILE A 57 -10.815 -31.084 -17.828 1.00 10.00 H new ATOM 0 HD11 ILE A 57 -7.630 -32.871 -15.559 1.00 10.00 H new ATOM 0 HD12 ILE A 57 -6.978 -32.605 -17.194 1.00 10.00 H new ATOM 0 HD13 ILE A 57 -8.026 -31.378 -16.443 1.00 10.00 H new