USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 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 Single : A 10 SER OG : rot 27:sc= 0.0798 USER MOD Single : A 14 CYS SG : rot 172:sc= -0.113 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc=0.000451 USER MOD Single : A 28 SER OG : rot 77:sc= 0.0429 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HE2:sc= 0.816 K(o=0.82,f=-2.5!) USER MOD Single : A 40 CYS SG : rot 180:sc= -0.0949 USER MOD Single : A 42 TYR OH : rot 180:sc= 0.552 USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.831 K(o=-0.83,f=-2.6!) USER MOD Single : A 46 HIS : no HE2:sc= 1.15 K(o=1.2,f=-3.5!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.141 X(o=-0.14,f=-0.054) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 -12.306 -29.723 0.811 1.00 10.00 N ATOM 140 CA SER A 10 -11.362 -29.104 -0.134 1.00 10.00 C ATOM 141 C SER A 10 -11.900 -27.882 -0.904 1.00 10.00 C ATOM 142 O SER A 10 -13.057 -27.469 -0.770 1.00 10.00 O ATOM 143 CB SER A 10 -10.756 -30.167 -1.073 1.00 10.00 C ATOM 144 OG SER A 10 -10.142 -31.221 -0.341 1.00 10.00 O ATOM 0 HA SER A 10 -10.569 -28.684 0.485 1.00 10.00 H new ATOM 0 HB2 SER A 10 -11.537 -30.575 -1.714 1.00 10.00 H new ATOM 0 HB3 SER A 10 -10.019 -29.699 -1.726 1.00 10.00 H new ATOM 0 HG SER A 10 -10.573 -31.305 0.535 1.00 10.00 H new ATOM 150 N ARG A 11 -11.029 -27.279 -1.731 1.00 10.00 N ATOM 151 CA ARG A 11 -11.303 -26.068 -2.530 1.00 10.00 C ATOM 152 C ARG A 11 -12.526 -26.179 -3.431 1.00 10.00 C ATOM 153 O ARG A 11 -13.186 -25.181 -3.695 1.00 10.00 O ATOM 154 CB ARG A 11 -10.058 -25.727 -3.366 1.00 10.00 C ATOM 155 CG ARG A 11 -10.131 -24.281 -3.883 1.00 10.00 C ATOM 156 CD ARG A 11 -8.808 -23.698 -4.399 1.00 10.00 C ATOM 157 NE ARG A 11 -8.458 -24.213 -5.737 1.00 10.00 N ATOM 158 CZ ARG A 11 -8.015 -23.514 -6.770 1.00 10.00 C ATOM 159 NH1 ARG A 11 -7.790 -22.232 -6.750 1.00 10.00 N ATOM 160 NH2 ARG A 11 -7.772 -24.088 -7.909 1.00 10.00 N ATOM 0 H ARG A 11 -10.082 -27.632 -1.868 1.00 10.00 H new ATOM 0 HA ARG A 11 -11.531 -25.270 -1.824 1.00 10.00 H new ATOM 0 HB2 ARG A 11 -9.161 -25.858 -2.761 1.00 10.00 H new ATOM 0 HB3 ARG A 11 -9.979 -26.416 -4.207 1.00 10.00 H new ATOM 0 HG2 ARG A 11 -10.866 -24.237 -4.687 1.00 10.00 H new ATOM 0 HG3 ARG A 11 -10.500 -23.644 -3.079 1.00 10.00 H new ATOM 0 HD2 ARG A 11 -8.882 -22.611 -4.437 1.00 10.00 H new ATOM 0 HD3 ARG A 11 -8.009 -23.939 -3.698 1.00 10.00 H new ATOM 0 HE ARG A 11 -8.570 -25.217 -5.881 1.00 10.00 H new ATOM 0 HH11 ARG A 11 -7.956 -21.698 -5.897 1.00 10.00 H new ATOM 0 HH12 ARG A 11 -7.448 -21.761 -7.588 1.00 10.00 H new ATOM 0 HH21 ARG A 11 -7.922 -25.091 -8.017 1.00 10.00 H new ATOM 0 HH22 ARG A 11 -7.431 -23.536 -8.696 1.00 10.00 H new ATOM 174 N GLU A 12 -12.830 -27.385 -3.892 1.00 10.00 N ATOM 175 CA GLU A 12 -13.959 -27.675 -4.792 1.00 10.00 C ATOM 176 C GLU A 12 -15.316 -27.187 -4.245 1.00 10.00 C ATOM 177 O GLU A 12 -16.110 -26.618 -4.999 1.00 10.00 O ATOM 178 CB GLU A 12 -13.991 -29.187 -5.066 1.00 10.00 C ATOM 179 CG GLU A 12 -14.954 -29.564 -6.200 1.00 10.00 C ATOM 180 CD GLU A 12 -14.878 -31.071 -6.511 1.00 10.00 C ATOM 181 OE1 GLU A 12 -14.024 -31.483 -7.334 1.00 10.00 O ATOM 182 OE2 GLU A 12 -15.675 -31.856 -5.940 1.00 10.00 O ATOM 0 H GLU A 12 -12.290 -28.216 -3.649 1.00 10.00 H new ATOM 0 HA GLU A 12 -13.801 -27.122 -5.718 1.00 10.00 H new ATOM 0 HB2 GLU A 12 -12.987 -29.527 -5.319 1.00 10.00 H new ATOM 0 HB3 GLU A 12 -14.285 -29.711 -4.156 1.00 10.00 H new ATOM 0 HG2 GLU A 12 -15.973 -29.298 -5.920 1.00 10.00 H new ATOM 0 HG3 GLU A 12 -14.710 -28.992 -7.095 1.00 10.00 H new ATOM 189 N ARG A 13 -15.581 -27.327 -2.935 1.00 10.00 N ATOM 190 CA ARG A 13 -16.822 -26.797 -2.331 1.00 10.00 C ATOM 191 C ARG A 13 -16.828 -25.267 -2.273 1.00 10.00 C ATOM 192 O ARG A 13 -17.859 -24.639 -2.513 1.00 10.00 O ATOM 193 CB ARG A 13 -17.051 -27.380 -0.929 1.00 10.00 C ATOM 194 CG ARG A 13 -17.511 -28.847 -0.903 1.00 10.00 C ATOM 195 CD ARG A 13 -18.682 -29.196 -1.836 1.00 10.00 C ATOM 196 NE ARG A 13 -19.789 -28.219 -1.743 1.00 10.00 N ATOM 197 CZ ARG A 13 -20.511 -27.757 -2.749 1.00 10.00 C ATOM 198 NH1 ARG A 13 -20.459 -28.248 -3.951 1.00 10.00 N ATOM 199 NH2 ARG A 13 -21.312 -26.750 -2.599 1.00 10.00 N ATOM 0 H ARG A 13 -14.961 -27.798 -2.276 1.00 10.00 H new ATOM 0 HA ARG A 13 -17.641 -27.109 -2.979 1.00 10.00 H new ATOM 0 HB2 ARG A 13 -16.125 -27.295 -0.361 1.00 10.00 H new ATOM 0 HB3 ARG A 13 -17.796 -26.772 -0.416 1.00 10.00 H new ATOM 0 HG2 ARG A 13 -16.662 -29.479 -1.164 1.00 10.00 H new ATOM 0 HG3 ARG A 13 -17.796 -29.101 0.118 1.00 10.00 H new ATOM 0 HD2 ARG A 13 -18.323 -29.237 -2.864 1.00 10.00 H new ATOM 0 HD3 ARG A 13 -19.056 -30.189 -1.589 1.00 10.00 H new ATOM 0 HE ARG A 13 -20.017 -27.868 -0.813 1.00 10.00 H new ATOM 0 HH11 ARG A 13 -19.837 -29.030 -4.156 1.00 10.00 H new ATOM 0 HH12 ARG A 13 -21.040 -27.851 -4.690 1.00 10.00 H new ATOM 0 HH21 ARG A 13 -21.396 -26.296 -1.690 1.00 10.00 H new ATOM 0 HH22 ARG A 13 -21.859 -26.411 -3.390 1.00 10.00 H new ATOM 213 N CYS A 14 -15.671 -24.665 -2.006 1.00 10.00 N ATOM 214 CA CYS A 14 -15.491 -23.213 -1.984 1.00 10.00 C ATOM 215 C CYS A 14 -15.647 -22.606 -3.396 1.00 10.00 C ATOM 216 O CYS A 14 -16.245 -21.542 -3.563 1.00 10.00 O ATOM 217 CB CYS A 14 -14.114 -22.929 -1.375 1.00 10.00 C ATOM 218 SG CYS A 14 -14.058 -21.214 -0.802 1.00 10.00 S ATOM 0 H CYS A 14 -14.817 -25.181 -1.795 1.00 10.00 H new ATOM 0 HA CYS A 14 -16.262 -22.740 -1.376 1.00 10.00 H new ATOM 0 HB2 CYS A 14 -13.923 -23.609 -0.544 1.00 10.00 H new ATOM 0 HB3 CYS A 14 -13.333 -23.103 -2.115 1.00 10.00 H new ATOM 0 HG CYS A 14 -12.960 -21.015 -0.134 1.00 10.00 H new ATOM 224 N ALA A 15 -15.150 -23.309 -4.419 1.00 10.00 N ATOM 225 CA ALA A 15 -15.263 -22.944 -5.831 1.00 10.00 C ATOM 226 C ALA A 15 -16.735 -22.903 -6.276 1.00 10.00 C ATOM 227 O ALA A 15 -17.176 -21.928 -6.887 1.00 10.00 O ATOM 228 CB ALA A 15 -14.473 -23.969 -6.654 1.00 10.00 C ATOM 0 H ALA A 15 -14.639 -24.181 -4.279 1.00 10.00 H new ATOM 0 HA ALA A 15 -14.855 -21.946 -5.987 1.00 10.00 H new ATOM 0 HB1 ALA A 15 -14.543 -23.717 -7.712 1.00 10.00 H new ATOM 0 HB2 ALA A 15 -13.428 -23.955 -6.346 1.00 10.00 H new ATOM 0 HB3 ALA A 15 -14.887 -24.964 -6.490 1.00 10.00 H new ATOM 234 N ASP A 16 -17.508 -23.940 -5.930 1.00 10.00 N ATOM 235 CA ASP A 16 -18.944 -24.028 -6.220 1.00 10.00 C ATOM 236 C ASP A 16 -19.734 -22.883 -5.559 1.00 10.00 C ATOM 237 O ASP A 16 -20.677 -22.354 -6.143 1.00 10.00 O ATOM 238 CB ASP A 16 -19.460 -25.393 -5.753 1.00 10.00 C ATOM 239 CG ASP A 16 -20.919 -25.657 -6.162 1.00 10.00 C ATOM 240 OD1 ASP A 16 -21.259 -25.495 -7.355 1.00 10.00 O ATOM 241 OD2 ASP A 16 -21.707 -26.098 -5.290 1.00 10.00 O ATOM 0 H ASP A 16 -17.147 -24.754 -5.433 1.00 10.00 H new ATOM 0 HA ASP A 16 -19.093 -23.927 -7.295 1.00 10.00 H new ATOM 0 HB2 ASP A 16 -18.825 -26.176 -6.167 1.00 10.00 H new ATOM 0 HB3 ASP A 16 -19.376 -25.455 -4.668 1.00 10.00 H new ATOM 246 N ALA A 17 -19.326 -22.464 -4.357 1.00 10.00 N ATOM 247 CA ALA A 17 -19.930 -21.337 -3.646 1.00 10.00 C ATOM 248 C ALA A 17 -19.590 -19.969 -4.280 1.00 10.00 C ATOM 249 O ALA A 17 -20.416 -19.054 -4.246 1.00 10.00 O ATOM 250 CB ALA A 17 -19.500 -21.396 -2.174 1.00 10.00 C ATOM 0 H ALA A 17 -18.560 -22.903 -3.847 1.00 10.00 H new ATOM 0 HA ALA A 17 -21.014 -21.428 -3.721 1.00 10.00 H new ATOM 0 HB1 ALA A 17 -19.943 -20.561 -1.632 1.00 10.00 H new ATOM 0 HB2 ALA A 17 -19.837 -22.334 -1.734 1.00 10.00 H new ATOM 0 HB3 ALA A 17 -18.414 -21.335 -2.110 1.00 10.00 H new ATOM 256 N LEU A 18 -18.389 -19.798 -4.852 1.00 10.00 N ATOM 257 CA LEU A 18 -17.955 -18.573 -5.511 1.00 10.00 C ATOM 258 C LEU A 18 -18.589 -18.418 -6.909 1.00 10.00 C ATOM 259 O LEU A 18 -19.077 -17.341 -7.249 1.00 10.00 O ATOM 260 CB LEU A 18 -16.411 -18.643 -5.547 1.00 10.00 C ATOM 261 CG LEU A 18 -15.728 -17.721 -6.560 1.00 10.00 C ATOM 262 CD1 LEU A 18 -15.987 -16.239 -6.291 1.00 10.00 C ATOM 263 CD2 LEU A 18 -14.216 -17.936 -6.550 1.00 10.00 C ATOM 0 H LEU A 18 -17.680 -20.531 -4.865 1.00 10.00 H new ATOM 0 HA LEU A 18 -18.283 -17.685 -4.971 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -16.032 -18.405 -4.553 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -16.117 -19.670 -5.763 1.00 10.00 H new ATOM 0 HG LEU A 18 -16.157 -17.981 -7.528 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -15.476 -15.638 -7.043 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -17.058 -16.043 -6.336 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -15.612 -15.978 -5.302 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -13.749 -17.271 -7.277 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -13.824 -17.719 -5.556 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -13.994 -18.971 -6.810 1.00 10.00 H new ATOM 275 N LYS A 19 -18.598 -19.474 -7.736 1.00 10.00 N ATOM 276 CA LYS A 19 -19.099 -19.440 -9.111 1.00 10.00 C ATOM 277 C LYS A 19 -20.597 -19.161 -9.266 1.00 10.00 C ATOM 278 O LYS A 19 -21.014 -18.698 -10.327 1.00 10.00 O ATOM 279 CB LYS A 19 -18.623 -20.725 -9.801 1.00 10.00 C ATOM 280 CG LYS A 19 -19.374 -22.018 -9.447 1.00 10.00 C ATOM 281 CD LYS A 19 -20.563 -22.328 -10.368 1.00 10.00 C ATOM 282 CE LYS A 19 -21.248 -23.609 -9.883 1.00 10.00 C ATOM 283 NZ LYS A 19 -22.376 -24.003 -10.761 1.00 10.00 N ATOM 0 H LYS A 19 -18.250 -20.392 -7.459 1.00 10.00 H new ATOM 0 HA LYS A 19 -18.680 -18.567 -9.611 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -18.690 -20.577 -10.879 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -17.569 -20.868 -9.564 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -18.674 -22.853 -9.483 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -19.733 -21.947 -8.420 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -21.270 -21.498 -10.363 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -20.221 -22.450 -11.396 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -20.519 -24.418 -9.845 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -21.614 -23.462 -8.867 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -22.811 -24.874 -10.397 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -23.085 -23.242 -10.778 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -22.024 -24.169 -11.725 1.00 10.00 H new ATOM 297 N THR A 20 -21.407 -19.413 -8.233 1.00 10.00 N ATOM 298 CA THR A 20 -22.860 -19.133 -8.251 1.00 10.00 C ATOM 299 C THR A 20 -23.203 -17.649 -8.047 1.00 10.00 C ATOM 300 O THR A 20 -24.346 -17.255 -8.295 1.00 10.00 O ATOM 301 CB THR A 20 -23.624 -19.971 -7.213 1.00 10.00 C ATOM 302 OG1 THR A 20 -23.016 -19.864 -5.945 1.00 10.00 O ATOM 303 CG2 THR A 20 -23.670 -21.446 -7.615 1.00 10.00 C ATOM 0 H THR A 20 -21.080 -19.818 -7.356 1.00 10.00 H new ATOM 0 HA THR A 20 -23.180 -19.416 -9.254 1.00 10.00 H new ATOM 0 HB THR A 20 -24.641 -19.582 -7.169 1.00 10.00 H new ATOM 0 HG1 THR A 20 -23.516 -20.402 -5.296 1.00 10.00 H new ATOM 0 HG21 THR A 20 -24.217 -22.012 -6.861 1.00 10.00 H new ATOM 0 HG22 THR A 20 -24.172 -21.545 -8.578 1.00 10.00 H new ATOM 0 HG23 THR A 20 -22.654 -21.834 -7.693 1.00 10.00 H new ATOM 311 N LEU A 21 -22.245 -16.806 -7.633 1.00 10.00 N ATOM 312 CA LEU A 21 -22.440 -15.359 -7.479 1.00 10.00 C ATOM 313 C LEU A 21 -22.695 -14.678 -8.850 1.00 10.00 C ATOM 314 O LEU A 21 -22.291 -15.230 -9.881 1.00 10.00 O ATOM 315 CB LEU A 21 -21.203 -14.762 -6.780 1.00 10.00 C ATOM 316 CG LEU A 21 -20.942 -15.280 -5.350 1.00 10.00 C ATOM 317 CD1 LEU A 21 -19.690 -14.610 -4.783 1.00 10.00 C ATOM 318 CD2 LEU A 21 -22.105 -14.992 -4.396 1.00 10.00 C ATOM 0 H LEU A 21 -21.303 -17.115 -7.393 1.00 10.00 H new ATOM 0 HA LEU A 21 -23.323 -15.176 -6.867 1.00 10.00 H new ATOM 0 HB2 LEU A 21 -20.325 -14.971 -7.391 1.00 10.00 H new ATOM 0 HB3 LEU A 21 -21.315 -13.678 -6.742 1.00 10.00 H new ATOM 0 HG LEU A 21 -20.819 -16.360 -5.425 1.00 10.00 H new ATOM 0 HD11 LEU A 21 -19.507 -14.977 -3.773 1.00 10.00 H new ATOM 0 HD12 LEU A 21 -18.834 -14.845 -5.415 1.00 10.00 H new ATOM 0 HD13 LEU A 21 -19.836 -13.530 -4.756 1.00 10.00 H new ATOM 0 HD21 LEU A 21 -21.867 -15.378 -3.405 1.00 10.00 H new ATOM 0 HD22 LEU A 21 -22.269 -13.916 -4.336 1.00 10.00 H new ATOM 0 HD23 LEU A 21 -23.008 -15.477 -4.767 1.00 10.00 H new ATOM 330 N PRO A 22 -23.353 -13.497 -8.897 1.00 10.00 N ATOM 331 CA PRO A 22 -23.654 -12.780 -10.142 1.00 10.00 C ATOM 332 C PRO A 22 -22.446 -12.614 -11.078 1.00 10.00 C ATOM 333 O PRO A 22 -21.364 -12.202 -10.653 1.00 10.00 O ATOM 334 CB PRO A 22 -24.232 -11.425 -9.718 1.00 10.00 C ATOM 335 CG PRO A 22 -24.838 -11.717 -8.348 1.00 10.00 C ATOM 336 CD PRO A 22 -23.885 -12.755 -7.760 1.00 10.00 C ATOM 0 HA PRO A 22 -24.361 -13.360 -10.736 1.00 10.00 H new ATOM 0 HB2 PRO A 22 -23.460 -10.658 -9.661 1.00 10.00 H new ATOM 0 HB3 PRO A 22 -24.983 -11.069 -10.423 1.00 10.00 H new ATOM 0 HG2 PRO A 22 -24.888 -10.820 -7.730 1.00 10.00 H new ATOM 0 HG3 PRO A 22 -25.854 -12.104 -8.431 1.00 10.00 H new ATOM 0 HD2 PRO A 22 -23.084 -12.276 -7.197 1.00 10.00 H new ATOM 0 HD3 PRO A 22 -24.407 -13.418 -7.070 1.00 10.00 H new ATOM 344 N ASP A 23 -22.639 -12.922 -12.363 1.00 10.00 N ATOM 345 CA ASP A 23 -21.596 -12.856 -13.399 1.00 10.00 C ATOM 346 C ASP A 23 -20.920 -11.479 -13.491 1.00 10.00 C ATOM 347 O ASP A 23 -19.694 -11.384 -13.547 1.00 10.00 O ATOM 348 CB ASP A 23 -22.236 -13.221 -14.745 1.00 10.00 C ATOM 349 CG ASP A 23 -21.198 -13.309 -15.872 1.00 10.00 C ATOM 350 OD1 ASP A 23 -20.394 -14.271 -15.864 1.00 10.00 O ATOM 351 OD2 ASP A 23 -21.200 -12.441 -16.777 1.00 10.00 O ATOM 0 H ASP A 23 -23.542 -13.231 -12.723 1.00 10.00 H new ATOM 0 HA ASP A 23 -20.808 -13.560 -13.131 1.00 10.00 H new ATOM 0 HB2 ASP A 23 -22.753 -14.176 -14.653 1.00 10.00 H new ATOM 0 HB3 ASP A 23 -22.988 -12.475 -15.003 1.00 10.00 H new ATOM 356 N GLU A 24 -21.720 -10.410 -13.464 1.00 10.00 N ATOM 357 CA GLU A 24 -21.230 -9.026 -13.514 1.00 10.00 C ATOM 358 C GLU A 24 -20.426 -8.648 -12.255 1.00 10.00 C ATOM 359 O GLU A 24 -19.390 -7.993 -12.358 1.00 10.00 O ATOM 360 CB GLU A 24 -22.424 -8.078 -13.724 1.00 10.00 C ATOM 361 CG GLU A 24 -21.988 -6.635 -14.008 1.00 10.00 C ATOM 362 CD GLU A 24 -23.203 -5.746 -14.334 1.00 10.00 C ATOM 363 OE1 GLU A 24 -23.799 -5.153 -13.401 1.00 10.00 O ATOM 364 OE2 GLU A 24 -23.572 -5.625 -15.529 1.00 10.00 O ATOM 0 H GLU A 24 -22.736 -10.479 -13.406 1.00 10.00 H new ATOM 0 HA GLU A 24 -20.540 -8.931 -14.353 1.00 10.00 H new ATOM 0 HB2 GLU A 24 -23.030 -8.441 -14.554 1.00 10.00 H new ATOM 0 HB3 GLU A 24 -23.057 -8.095 -12.837 1.00 10.00 H new ATOM 0 HG2 GLU A 24 -21.461 -6.234 -13.143 1.00 10.00 H new ATOM 0 HG3 GLU A 24 -21.288 -6.620 -14.843 1.00 10.00 H new ATOM 371 N GLU A 25 -20.859 -9.093 -11.068 1.00 10.00 N ATOM 372 CA GLU A 25 -20.148 -8.836 -9.808 1.00 10.00 C ATOM 373 C GLU A 25 -18.767 -9.512 -9.805 1.00 10.00 C ATOM 374 O GLU A 25 -17.771 -8.873 -9.462 1.00 10.00 O ATOM 375 CB GLU A 25 -21.011 -9.285 -8.617 1.00 10.00 C ATOM 376 CG GLU A 25 -20.380 -8.913 -7.269 1.00 10.00 C ATOM 377 CD GLU A 25 -21.364 -9.159 -6.109 1.00 10.00 C ATOM 378 OE1 GLU A 25 -21.377 -10.278 -5.542 1.00 10.00 O ATOM 379 OE2 GLU A 25 -22.125 -8.227 -5.747 1.00 10.00 O ATOM 0 H GLU A 25 -21.712 -9.641 -10.954 1.00 10.00 H new ATOM 0 HA GLU A 25 -19.974 -7.764 -9.712 1.00 10.00 H new ATOM 0 HB2 GLU A 25 -21.997 -8.827 -8.693 1.00 10.00 H new ATOM 0 HB3 GLU A 25 -21.156 -10.364 -8.662 1.00 10.00 H new ATOM 0 HG2 GLU A 25 -19.475 -9.500 -7.113 1.00 10.00 H new ATOM 0 HG3 GLU A 25 -20.081 -7.865 -7.281 1.00 10.00 H new ATOM 386 N VAL A 26 -18.691 -10.777 -10.239 1.00 10.00 N ATOM 387 CA VAL A 26 -17.428 -11.527 -10.367 1.00 10.00 C ATOM 388 C VAL A 26 -16.510 -10.859 -11.400 1.00 10.00 C ATOM 389 O VAL A 26 -15.334 -10.620 -11.119 1.00 10.00 O ATOM 390 CB VAL A 26 -17.714 -13.003 -10.729 1.00 10.00 C ATOM 391 CG1 VAL A 26 -16.457 -13.797 -11.113 1.00 10.00 C ATOM 392 CG2 VAL A 26 -18.366 -13.724 -9.540 1.00 10.00 C ATOM 0 H VAL A 26 -19.511 -11.317 -10.515 1.00 10.00 H new ATOM 0 HA VAL A 26 -16.910 -11.515 -9.408 1.00 10.00 H new ATOM 0 HB VAL A 26 -18.375 -12.966 -11.595 1.00 10.00 H new ATOM 0 HG11 VAL A 26 -16.734 -14.823 -11.354 1.00 10.00 H new ATOM 0 HG12 VAL A 26 -15.986 -13.335 -11.981 1.00 10.00 H new ATOM 0 HG13 VAL A 26 -15.757 -13.797 -10.277 1.00 10.00 H new ATOM 0 HG21 VAL A 26 -18.562 -14.762 -9.807 1.00 10.00 H new ATOM 0 HG22 VAL A 26 -17.695 -13.691 -8.682 1.00 10.00 H new ATOM 0 HG23 VAL A 26 -19.304 -13.231 -9.286 1.00 10.00 H new ATOM 402 N ASP A 27 -17.038 -10.516 -12.580 1.00 10.00 N ATOM 403 CA ASP A 27 -16.286 -9.860 -13.657 1.00 10.00 C ATOM 404 C ASP A 27 -15.648 -8.525 -13.230 1.00 10.00 C ATOM 405 O ASP A 27 -14.496 -8.265 -13.583 1.00 10.00 O ATOM 406 CB ASP A 27 -17.201 -9.667 -14.874 1.00 10.00 C ATOM 407 CG ASP A 27 -16.443 -9.074 -16.074 1.00 10.00 C ATOM 408 OD1 ASP A 27 -15.644 -9.806 -16.706 1.00 10.00 O ATOM 409 OD2 ASP A 27 -16.664 -7.884 -16.406 1.00 10.00 O ATOM 0 H ASP A 27 -18.015 -10.689 -12.818 1.00 10.00 H new ATOM 0 HA ASP A 27 -15.454 -10.514 -13.918 1.00 10.00 H new ATOM 0 HB2 ASP A 27 -17.636 -10.626 -15.157 1.00 10.00 H new ATOM 0 HB3 ASP A 27 -18.028 -9.009 -14.606 1.00 10.00 H new ATOM 414 N SER A 28 -16.349 -7.694 -12.447 1.00 10.00 N ATOM 415 CA SER A 28 -15.818 -6.406 -11.970 1.00 10.00 C ATOM 416 C SER A 28 -14.540 -6.560 -11.137 1.00 10.00 C ATOM 417 O SER A 28 -13.598 -5.789 -11.329 1.00 10.00 O ATOM 418 CB SER A 28 -16.865 -5.639 -11.154 1.00 10.00 C ATOM 419 OG SER A 28 -17.893 -5.150 -12.002 1.00 10.00 O ATOM 0 H SER A 28 -17.297 -7.893 -12.126 1.00 10.00 H new ATOM 0 HA SER A 28 -15.567 -5.839 -12.867 1.00 10.00 H new ATOM 0 HB2 SER A 28 -17.292 -6.292 -10.393 1.00 10.00 H new ATOM 0 HB3 SER A 28 -16.391 -4.809 -10.631 1.00 10.00 H new ATOM 0 HG SER A 28 -18.493 -5.885 -12.247 1.00 10.00 H new ATOM 425 N ILE A 29 -14.458 -7.559 -10.244 1.00 10.00 N ATOM 426 CA ILE A 29 -13.248 -7.801 -9.445 1.00 10.00 C ATOM 427 C ILE A 29 -12.097 -8.279 -10.341 1.00 10.00 C ATOM 428 O ILE A 29 -10.971 -7.788 -10.237 1.00 10.00 O ATOM 429 CB ILE A 29 -13.500 -8.815 -8.307 1.00 10.00 C ATOM 430 CG1 ILE A 29 -14.795 -8.558 -7.507 1.00 10.00 C ATOM 431 CG2 ILE A 29 -12.287 -8.825 -7.359 1.00 10.00 C ATOM 432 CD1 ILE A 29 -14.897 -7.195 -6.808 1.00 10.00 C ATOM 0 H ILE A 29 -15.218 -8.213 -10.057 1.00 10.00 H new ATOM 0 HA ILE A 29 -12.969 -6.853 -8.984 1.00 10.00 H new ATOM 0 HB ILE A 29 -13.634 -9.788 -8.780 1.00 10.00 H new ATOM 0 HG12 ILE A 29 -15.643 -8.661 -8.184 1.00 10.00 H new ATOM 0 HG13 ILE A 29 -14.893 -9.339 -6.753 1.00 10.00 H new ATOM 0 HG21 ILE A 29 -12.460 -9.539 -6.554 1.00 10.00 H new ATOM 0 HG22 ILE A 29 -11.394 -9.113 -7.914 1.00 10.00 H new ATOM 0 HG23 ILE A 29 -12.147 -7.830 -6.937 1.00 10.00 H new ATOM 0 HD11 ILE A 29 -15.847 -7.128 -6.278 1.00 10.00 H new ATOM 0 HD12 ILE A 29 -14.077 -7.088 -6.097 1.00 10.00 H new ATOM 0 HD13 ILE A 29 -14.839 -6.400 -7.551 1.00 10.00 H new ATOM 444 N LEU A 30 -12.366 -9.210 -11.262 1.00 10.00 N ATOM 445 CA LEU A 30 -11.352 -9.725 -12.191 1.00 10.00 C ATOM 446 C LEU A 30 -10.807 -8.635 -13.137 1.00 10.00 C ATOM 447 O LEU A 30 -9.634 -8.678 -13.506 1.00 10.00 O ATOM 448 CB LEU A 30 -11.905 -10.941 -12.955 1.00 10.00 C ATOM 449 CG LEU A 30 -12.312 -12.128 -12.056 1.00 10.00 C ATOM 450 CD1 LEU A 30 -12.816 -13.277 -12.928 1.00 10.00 C ATOM 451 CD2 LEU A 30 -11.166 -12.639 -11.179 1.00 10.00 C ATOM 0 H LEU A 30 -13.289 -9.627 -11.385 1.00 10.00 H new ATOM 0 HA LEU A 30 -10.495 -10.054 -11.604 1.00 10.00 H new ATOM 0 HB2 LEU A 30 -12.772 -10.626 -13.535 1.00 10.00 H new ATOM 0 HB3 LEU A 30 -11.152 -11.281 -13.666 1.00 10.00 H new ATOM 0 HG LEU A 30 -13.095 -11.765 -11.390 1.00 10.00 H new ATOM 0 HD11 LEU A 30 -13.104 -14.116 -12.294 1.00 10.00 H new ATOM 0 HD12 LEU A 30 -13.680 -12.945 -13.504 1.00 10.00 H new ATOM 0 HD13 LEU A 30 -12.025 -13.591 -13.609 1.00 10.00 H new ATOM 0 HD21 LEU A 30 -11.517 -13.473 -10.571 1.00 10.00 H new ATOM 0 HD22 LEU A 30 -10.344 -12.972 -11.812 1.00 10.00 H new ATOM 0 HD23 LEU A 30 -10.820 -11.836 -10.528 1.00 10.00 H new ATOM 463 N ALA A 31 -11.624 -7.638 -13.486 1.00 10.00 N ATOM 464 CA ALA A 31 -11.240 -6.498 -14.322 1.00 10.00 C ATOM 465 C ALA A 31 -10.376 -5.434 -13.598 1.00 10.00 C ATOM 466 O ALA A 31 -9.863 -4.527 -14.257 1.00 10.00 O ATOM 467 CB ALA A 31 -12.522 -5.869 -14.884 1.00 10.00 C ATOM 0 H ALA A 31 -12.598 -7.601 -13.186 1.00 10.00 H new ATOM 0 HA ALA A 31 -10.599 -6.875 -15.119 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -12.264 -5.016 -15.512 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -13.059 -6.608 -15.479 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -13.155 -5.536 -14.061 1.00 10.00 H new ATOM 473 N GLU A 32 -10.204 -5.515 -12.269 1.00 10.00 N ATOM 474 CA GLU A 32 -9.436 -4.534 -11.471 1.00 10.00 C ATOM 475 C GLU A 32 -8.344 -5.147 -10.568 1.00 10.00 C ATOM 476 O GLU A 32 -7.350 -4.477 -10.279 1.00 10.00 O ATOM 477 CB GLU A 32 -10.395 -3.684 -10.617 1.00 10.00 C ATOM 478 CG GLU A 32 -11.325 -2.797 -11.458 1.00 10.00 C ATOM 479 CD GLU A 32 -12.110 -1.818 -10.563 1.00 10.00 C ATOM 480 OE1 GLU A 32 -11.615 -0.690 -10.314 1.00 10.00 O ATOM 481 OE2 GLU A 32 -13.230 -2.154 -10.106 1.00 10.00 O ATOM 0 H GLU A 32 -10.597 -6.271 -11.708 1.00 10.00 H new ATOM 0 HA GLU A 32 -8.909 -3.917 -12.199 1.00 10.00 H new ATOM 0 HB2 GLU A 32 -10.998 -4.344 -9.993 1.00 10.00 H new ATOM 0 HB3 GLU A 32 -9.812 -3.054 -9.945 1.00 10.00 H new ATOM 0 HG2 GLU A 32 -10.739 -2.238 -12.188 1.00 10.00 H new ATOM 0 HG3 GLU A 32 -12.021 -3.421 -12.018 1.00 10.00 H new ATOM 488 N ASP A 33 -8.491 -6.402 -10.132 1.00 10.00 N ATOM 489 CA ASP A 33 -7.547 -7.116 -9.258 1.00 10.00 C ATOM 490 C ASP A 33 -7.136 -8.506 -9.788 1.00 10.00 C ATOM 491 O ASP A 33 -6.064 -9.002 -9.436 1.00 10.00 O ATOM 492 CB ASP A 33 -8.175 -7.253 -7.863 1.00 10.00 C ATOM 493 CG ASP A 33 -8.161 -5.927 -7.084 1.00 10.00 C ATOM 494 OD1 ASP A 33 -7.083 -5.543 -6.567 1.00 10.00 O ATOM 495 OD2 ASP A 33 -9.227 -5.278 -6.953 1.00 10.00 O ATOM 0 H ASP A 33 -9.298 -6.971 -10.385 1.00 10.00 H new ATOM 0 HA ASP A 33 -6.631 -6.526 -9.224 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -9.203 -7.603 -7.962 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -7.634 -8.011 -7.296 1.00 10.00 H new ATOM 500 N GLY A 34 -7.949 -9.135 -10.647 1.00 10.00 N ATOM 501 CA GLY A 34 -7.660 -10.445 -11.257 1.00 10.00 C ATOM 502 C GLY A 34 -7.827 -11.668 -10.340 1.00 10.00 C ATOM 503 O GLY A 34 -7.568 -12.791 -10.778 1.00 10.00 O ATOM 0 H GLY A 34 -8.842 -8.743 -10.944 1.00 10.00 H new ATOM 0 HA2 GLY A 34 -8.312 -10.572 -12.122 1.00 10.00 H new ATOM 0 HA3 GLY A 34 -6.636 -10.432 -11.629 1.00 10.00 H new ATOM 507 N GLU A 35 -8.255 -11.479 -9.087 1.00 10.00 N ATOM 508 CA GLU A 35 -8.445 -12.550 -8.097 1.00 10.00 C ATOM 509 C GLU A 35 -9.536 -12.251 -7.057 1.00 10.00 C ATOM 510 O GLU A 35 -9.838 -11.093 -6.760 1.00 10.00 O ATOM 511 CB GLU A 35 -7.113 -12.870 -7.391 1.00 10.00 C ATOM 512 CG GLU A 35 -6.435 -11.678 -6.696 1.00 10.00 C ATOM 513 CD GLU A 35 -5.087 -12.075 -6.059 1.00 10.00 C ATOM 514 OE1 GLU A 35 -4.202 -12.620 -6.765 1.00 10.00 O ATOM 515 OE2 GLU A 35 -4.889 -11.814 -4.847 1.00 10.00 O ATOM 0 H GLU A 35 -8.485 -10.555 -8.722 1.00 10.00 H new ATOM 0 HA GLU A 35 -8.789 -13.419 -8.658 1.00 10.00 H new ATOM 0 HB2 GLU A 35 -7.292 -13.648 -6.649 1.00 10.00 H new ATOM 0 HB3 GLU A 35 -6.421 -13.283 -8.126 1.00 10.00 H new ATOM 0 HG2 GLU A 35 -6.273 -10.879 -7.420 1.00 10.00 H new ATOM 0 HG3 GLU A 35 -7.097 -11.281 -5.927 1.00 10.00 H new ATOM 522 N ILE A 36 -10.114 -13.319 -6.496 1.00 10.00 N ATOM 523 CA ILE A 36 -11.177 -13.309 -5.483 1.00 10.00 C ATOM 524 C ILE A 36 -10.871 -14.380 -4.424 1.00 10.00 C ATOM 525 O ILE A 36 -10.528 -15.516 -4.752 1.00 10.00 O ATOM 526 CB ILE A 36 -12.556 -13.593 -6.139 1.00 10.00 C ATOM 527 CG1 ILE A 36 -12.912 -12.575 -7.249 1.00 10.00 C ATOM 528 CG2 ILE A 36 -13.669 -13.599 -5.070 1.00 10.00 C ATOM 529 CD1 ILE A 36 -14.067 -13.026 -8.145 1.00 10.00 C ATOM 0 H ILE A 36 -9.837 -14.267 -6.751 1.00 10.00 H new ATOM 0 HA ILE A 36 -11.216 -12.326 -5.014 1.00 10.00 H new ATOM 0 HB ILE A 36 -12.482 -14.575 -6.606 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -13.172 -11.622 -6.787 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -12.031 -12.400 -7.866 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -14.629 -13.799 -5.546 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -13.461 -14.374 -4.332 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -13.704 -12.628 -4.576 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -14.261 -12.264 -8.900 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -13.803 -13.963 -8.635 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -14.961 -13.173 -7.539 1.00 10.00 H new ATOM 541 N ASP A 37 -11.045 -14.033 -3.150 1.00 10.00 N ATOM 542 CA ASP A 37 -10.904 -14.939 -2.003 1.00 10.00 C ATOM 543 C ASP A 37 -12.307 -15.278 -1.465 1.00 10.00 C ATOM 544 O ASP A 37 -13.171 -14.399 -1.375 1.00 10.00 O ATOM 545 CB ASP A 37 -10.020 -14.274 -0.939 1.00 10.00 C ATOM 546 CG ASP A 37 -9.841 -15.157 0.306 1.00 10.00 C ATOM 547 OD1 ASP A 37 -8.913 -15.999 0.325 1.00 10.00 O ATOM 548 OD2 ASP A 37 -10.612 -14.989 1.280 1.00 10.00 O ATOM 0 H ASP A 37 -11.296 -13.083 -2.875 1.00 10.00 H new ATOM 0 HA ASP A 37 -10.420 -15.871 -2.296 1.00 10.00 H new ATOM 0 HB2 ASP A 37 -9.043 -14.053 -1.368 1.00 10.00 H new ATOM 0 HB3 ASP A 37 -10.462 -13.322 -0.646 1.00 10.00 H new ATOM 553 N MET A 38 -12.543 -16.547 -1.123 1.00 10.00 N ATOM 554 CA MET A 38 -13.837 -17.047 -0.641 1.00 10.00 C ATOM 555 C MET A 38 -13.667 -17.915 0.617 1.00 10.00 C ATOM 556 O MET A 38 -12.624 -18.535 0.832 1.00 10.00 O ATOM 557 CB MET A 38 -14.535 -17.779 -1.804 1.00 10.00 C ATOM 558 CG MET A 38 -15.961 -18.251 -1.492 1.00 10.00 C ATOM 559 SD MET A 38 -17.124 -16.929 -1.053 1.00 10.00 S ATOM 560 CE MET A 38 -18.630 -17.918 -0.856 1.00 10.00 C ATOM 0 H MET A 38 -11.827 -17.272 -1.174 1.00 10.00 H new ATOM 0 HA MET A 38 -14.474 -16.220 -0.328 1.00 10.00 H new ATOM 0 HB2 MET A 38 -14.566 -17.115 -2.668 1.00 10.00 H new ATOM 0 HB3 MET A 38 -13.933 -18.643 -2.087 1.00 10.00 H new ATOM 0 HG2 MET A 38 -16.350 -18.784 -2.360 1.00 10.00 H new ATOM 0 HG3 MET A 38 -15.920 -18.966 -0.671 1.00 10.00 H new ATOM 0 HE1 MET A 38 -19.460 -17.266 -0.583 1.00 10.00 H new ATOM 0 HE2 MET A 38 -18.859 -18.423 -1.794 1.00 10.00 H new ATOM 0 HE3 MET A 38 -18.478 -18.660 -0.072 1.00 10.00 H new ATOM 570 N HIS A 39 -14.697 -17.929 1.468 1.00 10.00 N ATOM 571 CA HIS A 39 -14.716 -18.627 2.755 1.00 10.00 C ATOM 572 C HIS A 39 -15.346 -20.031 2.686 1.00 10.00 C ATOM 573 O HIS A 39 -16.449 -20.215 2.162 1.00 10.00 O ATOM 574 CB HIS A 39 -15.493 -17.738 3.742 1.00 10.00 C ATOM 575 CG HIS A 39 -15.690 -18.313 5.126 1.00 10.00 C ATOM 576 ND1 HIS A 39 -14.752 -18.961 5.901 1.00 10.00 N ATOM 577 CD2 HIS A 39 -16.839 -18.245 5.869 1.00 10.00 C ATOM 578 CE1 HIS A 39 -15.321 -19.277 7.075 1.00 10.00 C ATOM 579 NE2 HIS A 39 -16.599 -18.858 7.107 1.00 10.00 N ATOM 0 H HIS A 39 -15.569 -17.438 1.273 1.00 10.00 H new ATOM 0 HA HIS A 39 -13.688 -18.790 3.077 1.00 10.00 H new ATOM 0 HB2 HIS A 39 -14.970 -16.786 3.835 1.00 10.00 H new ATOM 0 HB3 HIS A 39 -16.473 -17.523 3.315 1.00 10.00 H new ATOM 0 HD1 HIS A 39 -13.790 -19.165 5.629 1.00 10.00 H new ATOM 0 HD2 HIS A 39 -17.770 -17.796 5.555 1.00 10.00 H new ATOM 0 HE1 HIS A 39 -14.823 -19.795 7.881 1.00 10.00 H new ATOM 587 N CYS A 40 -14.663 -21.001 3.299 1.00 10.00 N ATOM 588 CA CYS A 40 -15.109 -22.373 3.504 1.00 10.00 C ATOM 589 C CYS A 40 -15.997 -22.414 4.762 1.00 10.00 C ATOM 590 O CYS A 40 -15.556 -22.824 5.840 1.00 10.00 O ATOM 591 CB CYS A 40 -13.877 -23.284 3.634 1.00 10.00 C ATOM 592 SG CYS A 40 -14.370 -25.031 3.732 1.00 10.00 S ATOM 0 H CYS A 40 -13.733 -20.837 3.685 1.00 10.00 H new ATOM 0 HA CYS A 40 -15.698 -22.731 2.660 1.00 10.00 H new ATOM 0 HB2 CYS A 40 -13.218 -23.135 2.779 1.00 10.00 H new ATOM 0 HB3 CYS A 40 -13.310 -23.011 4.524 1.00 10.00 H new ATOM 0 HG CYS A 40 -13.310 -25.776 3.839 1.00 10.00 H new ATOM 597 N ASP A 41 -17.248 -21.959 4.653 1.00 10.00 N ATOM 598 CA ASP A 41 -18.201 -21.978 5.778 1.00 10.00 C ATOM 599 C ASP A 41 -18.507 -23.414 6.271 1.00 10.00 C ATOM 600 O ASP A 41 -18.988 -23.613 7.390 1.00 10.00 O ATOM 601 CB ASP A 41 -19.479 -21.209 5.414 1.00 10.00 C ATOM 602 CG ASP A 41 -20.361 -21.944 4.389 1.00 10.00 C ATOM 603 OD1 ASP A 41 -20.144 -21.764 3.168 1.00 10.00 O ATOM 604 OD2 ASP A 41 -21.291 -22.676 4.805 1.00 10.00 O ATOM 0 H ASP A 41 -17.631 -21.569 3.792 1.00 10.00 H new ATOM 0 HA ASP A 41 -17.728 -21.469 6.618 1.00 10.00 H new ATOM 0 HB2 ASP A 41 -20.058 -21.031 6.320 1.00 10.00 H new ATOM 0 HB3 ASP A 41 -19.206 -20.233 5.014 1.00 10.00 H new ATOM 609 N TYR A 42 -18.182 -24.413 5.444 1.00 10.00 N ATOM 610 CA TYR A 42 -18.306 -25.846 5.699 1.00 10.00 C ATOM 611 C TYR A 42 -17.403 -26.336 6.847 1.00 10.00 C ATOM 612 O TYR A 42 -17.825 -27.188 7.637 1.00 10.00 O ATOM 613 CB TYR A 42 -17.894 -26.589 4.420 1.00 10.00 C ATOM 614 CG TYR A 42 -18.652 -26.197 3.162 1.00 10.00 C ATOM 615 CD1 TYR A 42 -19.881 -26.811 2.852 1.00 10.00 C ATOM 616 CD2 TYR A 42 -18.122 -25.210 2.304 1.00 10.00 C ATOM 617 CE1 TYR A 42 -20.582 -26.437 1.688 1.00 10.00 C ATOM 618 CE2 TYR A 42 -18.829 -24.819 1.152 1.00 10.00 C ATOM 619 CZ TYR A 42 -20.061 -25.434 0.841 1.00 10.00 C ATOM 620 OH TYR A 42 -20.735 -25.086 -0.287 1.00 10.00 O ATOM 0 H TYR A 42 -17.800 -24.226 4.517 1.00 10.00 H new ATOM 0 HA TYR A 42 -19.339 -26.043 5.987 1.00 10.00 H new ATOM 0 HB2 TYR A 42 -16.831 -26.421 4.250 1.00 10.00 H new ATOM 0 HB3 TYR A 42 -18.025 -27.659 4.584 1.00 10.00 H new ATOM 0 HD1 TYR A 42 -20.286 -27.569 3.506 1.00 10.00 H new ATOM 0 HD2 TYR A 42 -17.170 -24.753 2.532 1.00 10.00 H new ATOM 0 HE1 TYR A 42 -21.518 -26.917 1.444 1.00 10.00 H new ATOM 0 HE2 TYR A 42 -18.430 -24.050 0.507 1.00 10.00 H new ATOM 0 HH TYR A 42 -20.243 -24.381 -0.758 1.00 10.00 H new ATOM 630 N CYS A 43 -16.171 -25.812 6.915 1.00 10.00 N ATOM 631 CA CYS A 43 -15.128 -26.223 7.867 1.00 10.00 C ATOM 632 C CYS A 43 -14.549 -25.086 8.737 1.00 10.00 C ATOM 633 O CYS A 43 -14.218 -25.324 9.902 1.00 10.00 O ATOM 634 CB CYS A 43 -13.976 -26.871 7.077 1.00 10.00 C ATOM 635 SG CYS A 43 -14.539 -28.167 5.934 1.00 10.00 S ATOM 0 H CYS A 43 -15.863 -25.067 6.290 1.00 10.00 H new ATOM 0 HA CYS A 43 -15.608 -26.914 8.560 1.00 10.00 H new ATOM 0 HB2 CYS A 43 -13.451 -26.100 6.513 1.00 10.00 H new ATOM 0 HB3 CYS A 43 -13.258 -27.299 7.777 1.00 10.00 H new ATOM 0 HG CYS A 43 -13.516 -28.664 5.304 1.00 10.00 H new ATOM 640 N GLY A 44 -14.404 -23.873 8.190 1.00 10.00 N ATOM 641 CA GLY A 44 -13.834 -22.711 8.890 1.00 10.00 C ATOM 642 C GLY A 44 -12.458 -22.312 8.340 1.00 10.00 C ATOM 643 O GLY A 44 -11.512 -22.114 9.106 1.00 10.00 O ATOM 0 H GLY A 44 -14.684 -23.666 7.231 1.00 10.00 H new ATOM 0 HA2 GLY A 44 -14.517 -21.866 8.801 1.00 10.00 H new ATOM 0 HA3 GLY A 44 -13.745 -22.938 9.952 1.00 10.00 H new ATOM 647 N ASN A 45 -12.337 -22.235 7.012 1.00 10.00 N ATOM 648 CA ASN A 45 -11.102 -21.934 6.271 1.00 10.00 C ATOM 649 C ASN A 45 -11.383 -20.937 5.118 1.00 10.00 C ATOM 650 O ASN A 45 -12.491 -20.408 5.011 1.00 10.00 O ATOM 651 CB ASN A 45 -10.534 -23.297 5.798 1.00 10.00 C ATOM 652 CG ASN A 45 -9.144 -23.228 5.185 1.00 10.00 C ATOM 653 OD1 ASN A 45 -8.339 -22.363 5.499 1.00 10.00 O ATOM 654 ND2 ASN A 45 -8.827 -24.109 4.265 1.00 10.00 N ATOM 0 H ASN A 45 -13.133 -22.387 6.392 1.00 10.00 H new ATOM 0 HA ASN A 45 -10.358 -21.433 6.891 1.00 10.00 H new ATOM 0 HB2 ASN A 45 -10.508 -23.979 6.648 1.00 10.00 H new ATOM 0 HB3 ASN A 45 -11.218 -23.726 5.066 1.00 10.00 H new ATOM 0 HD21 ASN A 45 -7.912 -24.070 3.815 1.00 10.00 H new ATOM 0 HD22 ASN A 45 -9.495 -24.832 4.000 1.00 10.00 H new ATOM 661 N HIS A 46 -10.416 -20.673 4.240 1.00 10.00 N ATOM 662 CA HIS A 46 -10.571 -19.815 3.058 1.00 10.00 C ATOM 663 C HIS A 46 -9.728 -20.346 1.884 1.00 10.00 C ATOM 664 O HIS A 46 -8.805 -21.143 2.088 1.00 10.00 O ATOM 665 CB HIS A 46 -10.230 -18.355 3.401 1.00 10.00 C ATOM 666 CG HIS A 46 -8.754 -18.068 3.523 1.00 10.00 C ATOM 667 ND1 HIS A 46 -7.996 -17.351 2.624 1.00 10.00 N ATOM 668 CD2 HIS A 46 -7.915 -18.465 4.531 1.00 10.00 C ATOM 669 CE1 HIS A 46 -6.732 -17.316 3.074 1.00 10.00 C ATOM 670 NE2 HIS A 46 -6.629 -17.983 4.239 1.00 10.00 N ATOM 0 H HIS A 46 -9.476 -21.059 4.331 1.00 10.00 H new ATOM 0 HA HIS A 46 -11.614 -19.839 2.742 1.00 10.00 H new ATOM 0 HB2 HIS A 46 -10.651 -17.707 2.632 1.00 10.00 H new ATOM 0 HB3 HIS A 46 -10.717 -18.093 4.340 1.00 10.00 H new ATOM 0 HD1 HIS A 46 -8.337 -16.921 1.764 1.00 10.00 H new ATOM 0 HD2 HIS A 46 -8.194 -19.046 5.397 1.00 10.00 H new ATOM 0 HE1 HIS A 46 -5.913 -16.822 2.572 1.00 10.00 H new ATOM 678 N TYR A 47 -10.026 -19.903 0.661 1.00 10.00 N ATOM 679 CA TYR A 47 -9.351 -20.314 -0.563 1.00 10.00 C ATOM 680 C TYR A 47 -9.346 -19.143 -1.543 1.00 10.00 C ATOM 681 O TYR A 47 -10.318 -18.386 -1.635 1.00 10.00 O ATOM 682 CB TYR A 47 -10.079 -21.510 -1.193 1.00 10.00 C ATOM 683 CG TYR A 47 -9.944 -22.822 -0.439 1.00 10.00 C ATOM 684 CD1 TYR A 47 -8.777 -23.596 -0.594 1.00 10.00 C ATOM 685 CD2 TYR A 47 -10.984 -23.281 0.395 1.00 10.00 C ATOM 686 CE1 TYR A 47 -8.652 -24.827 0.077 1.00 10.00 C ATOM 687 CE2 TYR A 47 -10.865 -24.515 1.066 1.00 10.00 C ATOM 688 CZ TYR A 47 -9.695 -25.290 0.907 1.00 10.00 C ATOM 689 OH TYR A 47 -9.557 -26.481 1.546 1.00 10.00 O ATOM 0 H TYR A 47 -10.770 -19.225 0.494 1.00 10.00 H new ATOM 0 HA TYR A 47 -8.328 -20.610 -0.331 1.00 10.00 H new ATOM 0 HB2 TYR A 47 -11.138 -21.266 -1.278 1.00 10.00 H new ATOM 0 HB3 TYR A 47 -9.702 -21.651 -2.206 1.00 10.00 H new ATOM 0 HD1 TYR A 47 -7.977 -23.244 -1.229 1.00 10.00 H new ATOM 0 HD2 TYR A 47 -11.876 -22.685 0.520 1.00 10.00 H new ATOM 0 HE1 TYR A 47 -7.756 -25.418 -0.044 1.00 10.00 H new ATOM 0 HE2 TYR A 47 -11.666 -24.867 1.700 1.00 10.00 H new ATOM 0 HH TYR A 47 -10.359 -26.661 2.080 1.00 10.00 H new ATOM 699 N LEU A 48 -8.246 -19.006 -2.282 1.00 10.00 N ATOM 700 CA LEU A 48 -8.022 -17.943 -3.236 1.00 10.00 C ATOM 701 C LEU A 48 -8.157 -18.476 -4.677 1.00 10.00 C ATOM 702 O LEU A 48 -7.748 -19.605 -4.977 1.00 10.00 O ATOM 703 CB LEU A 48 -6.623 -17.381 -2.920 1.00 10.00 C ATOM 704 CG LEU A 48 -6.138 -16.300 -3.889 1.00 10.00 C ATOM 705 CD1 LEU A 48 -6.987 -15.030 -3.812 1.00 10.00 C ATOM 706 CD2 LEU A 48 -4.686 -15.930 -3.587 1.00 10.00 C ATOM 0 H LEU A 48 -7.465 -19.659 -2.224 1.00 10.00 H new ATOM 0 HA LEU A 48 -8.762 -17.147 -3.159 1.00 10.00 H new ATOM 0 HB2 LEU A 48 -6.630 -16.969 -1.911 1.00 10.00 H new ATOM 0 HB3 LEU A 48 -5.906 -18.202 -2.924 1.00 10.00 H new ATOM 0 HG LEU A 48 -6.227 -16.717 -4.892 1.00 10.00 H new ATOM 0 HD11 LEU A 48 -6.604 -14.293 -4.518 1.00 10.00 H new ATOM 0 HD12 LEU A 48 -8.021 -15.268 -4.061 1.00 10.00 H new ATOM 0 HD13 LEU A 48 -6.942 -14.623 -2.802 1.00 10.00 H new ATOM 0 HD21 LEU A 48 -4.354 -15.160 -4.284 1.00 10.00 H new ATOM 0 HD22 LEU A 48 -4.611 -15.553 -2.567 1.00 10.00 H new ATOM 0 HD23 LEU A 48 -4.056 -16.813 -3.695 1.00 10.00 H new ATOM 718 N PHE A 49 -8.738 -17.665 -5.561 1.00 10.00 N ATOM 719 CA PHE A 49 -8.985 -17.986 -6.967 1.00 10.00 C ATOM 720 C PHE A 49 -8.614 -16.810 -7.878 1.00 10.00 C ATOM 721 O PHE A 49 -8.750 -15.651 -7.488 1.00 10.00 O ATOM 722 CB PHE A 49 -10.476 -18.308 -7.144 1.00 10.00 C ATOM 723 CG PHE A 49 -10.991 -19.447 -6.287 1.00 10.00 C ATOM 724 CD1 PHE A 49 -11.484 -19.201 -4.989 1.00 10.00 C ATOM 725 CD2 PHE A 49 -10.986 -20.758 -6.794 1.00 10.00 C ATOM 726 CE1 PHE A 49 -11.986 -20.259 -4.212 1.00 10.00 C ATOM 727 CE2 PHE A 49 -11.492 -21.813 -6.019 1.00 10.00 C ATOM 728 CZ PHE A 49 -12.001 -21.564 -4.732 1.00 10.00 C ATOM 0 H PHE A 49 -9.062 -16.731 -5.308 1.00 10.00 H new ATOM 0 HA PHE A 49 -8.368 -18.841 -7.244 1.00 10.00 H new ATOM 0 HB2 PHE A 49 -11.055 -17.413 -6.918 1.00 10.00 H new ATOM 0 HB3 PHE A 49 -10.658 -18.550 -8.191 1.00 10.00 H new ATOM 0 HD1 PHE A 49 -11.476 -18.197 -4.591 1.00 10.00 H new ATOM 0 HD2 PHE A 49 -10.593 -20.954 -7.781 1.00 10.00 H new ATOM 0 HE1 PHE A 49 -12.360 -20.069 -3.217 1.00 10.00 H new ATOM 0 HE2 PHE A 49 -11.490 -22.819 -6.412 1.00 10.00 H new ATOM 0 HZ PHE A 49 -12.403 -22.375 -4.144 1.00 10.00 H new ATOM 738 N ASN A 50 -8.206 -17.102 -9.113 1.00 10.00 N ATOM 739 CA ASN A 50 -7.870 -16.113 -10.143 1.00 10.00 C ATOM 740 C ASN A 50 -8.765 -16.317 -11.375 1.00 10.00 C ATOM 741 O ASN A 50 -9.517 -17.291 -11.455 1.00 10.00 O ATOM 742 CB ASN A 50 -6.372 -16.204 -10.501 1.00 10.00 C ATOM 743 CG ASN A 50 -5.440 -15.841 -9.350 1.00 10.00 C ATOM 744 OD1 ASN A 50 -5.319 -16.541 -8.353 1.00 10.00 O ATOM 745 ND2 ASN A 50 -4.732 -14.739 -9.457 1.00 10.00 N ATOM 0 H ASN A 50 -8.096 -18.063 -9.437 1.00 10.00 H new ATOM 0 HA ASN A 50 -8.055 -15.110 -9.759 1.00 10.00 H new ATOM 0 HB2 ASN A 50 -6.148 -17.218 -10.831 1.00 10.00 H new ATOM 0 HB3 ASN A 50 -6.169 -15.542 -11.343 1.00 10.00 H new ATOM 0 HD21 ASN A 50 -4.088 -14.473 -8.713 1.00 10.00 H new ATOM 0 HD22 ASN A 50 -4.827 -14.150 -10.284 1.00 10.00 H new ATOM 752 N ALA A 51 -8.672 -15.421 -12.359 1.00 10.00 N ATOM 753 CA ALA A 51 -9.462 -15.506 -13.591 1.00 10.00 C ATOM 754 C ALA A 51 -9.283 -16.856 -14.320 1.00 10.00 C ATOM 755 O ALA A 51 -10.252 -17.425 -14.824 1.00 10.00 O ATOM 756 CB ALA A 51 -9.081 -14.325 -14.492 1.00 10.00 C ATOM 0 H ALA A 51 -8.047 -14.615 -12.325 1.00 10.00 H new ATOM 0 HA ALA A 51 -10.520 -15.452 -13.334 1.00 10.00 H new ATOM 0 HB1 ALA A 51 -9.659 -14.370 -15.415 1.00 10.00 H new ATOM 0 HB2 ALA A 51 -9.295 -13.389 -13.975 1.00 10.00 H new ATOM 0 HB3 ALA A 51 -8.018 -14.375 -14.727 1.00 10.00 H new ATOM 762 N MET A 52 -8.056 -17.390 -14.335 1.00 10.00 N ATOM 763 CA MET A 52 -7.715 -18.681 -14.944 1.00 10.00 C ATOM 764 C MET A 52 -8.386 -19.860 -14.216 1.00 10.00 C ATOM 765 O MET A 52 -8.891 -20.778 -14.861 1.00 10.00 O ATOM 766 CB MET A 52 -6.188 -18.878 -14.961 1.00 10.00 C ATOM 767 CG MET A 52 -5.423 -17.769 -15.701 1.00 10.00 C ATOM 768 SD MET A 52 -5.171 -16.227 -14.768 1.00 10.00 S ATOM 769 CE MET A 52 -4.316 -15.248 -16.032 1.00 10.00 C ATOM 0 H MET A 52 -7.252 -16.924 -13.913 1.00 10.00 H new ATOM 0 HA MET A 52 -8.092 -18.665 -15.966 1.00 10.00 H new ATOM 0 HB2 MET A 52 -5.827 -18.931 -13.934 1.00 10.00 H new ATOM 0 HB3 MET A 52 -5.961 -19.836 -15.428 1.00 10.00 H new ATOM 0 HG2 MET A 52 -4.448 -18.159 -15.994 1.00 10.00 H new ATOM 0 HG3 MET A 52 -5.960 -17.533 -16.619 1.00 10.00 H new ATOM 0 HE1 MET A 52 -4.081 -14.262 -15.631 1.00 10.00 H new ATOM 0 HE2 MET A 52 -3.393 -15.752 -16.320 1.00 10.00 H new ATOM 0 HE3 MET A 52 -4.959 -15.141 -16.906 1.00 10.00 H new ATOM 779 N ASP A 53 -8.440 -19.825 -12.879 1.00 10.00 N ATOM 780 CA ASP A 53 -9.105 -20.850 -12.064 1.00 10.00 C ATOM 781 C ASP A 53 -10.623 -20.803 -12.284 1.00 10.00 C ATOM 782 O ASP A 53 -11.260 -21.826 -12.537 1.00 10.00 O ATOM 783 CB ASP A 53 -8.831 -20.611 -10.569 1.00 10.00 C ATOM 784 CG ASP A 53 -7.376 -20.851 -10.152 1.00 10.00 C ATOM 785 OD1 ASP A 53 -6.518 -19.983 -10.428 1.00 10.00 O ATOM 786 OD2 ASP A 53 -7.115 -21.874 -9.475 1.00 10.00 O ATOM 0 H ASP A 53 -8.019 -19.077 -12.327 1.00 10.00 H new ATOM 0 HA ASP A 53 -8.711 -21.821 -12.364 1.00 10.00 H new ATOM 0 HB2 ASP A 53 -9.104 -19.586 -10.320 1.00 10.00 H new ATOM 0 HB3 ASP A 53 -9.478 -21.264 -9.983 1.00 10.00 H new ATOM 791 N ILE A 54 -11.198 -19.598 -12.220 1.00 10.00 N ATOM 792 CA ILE A 54 -12.627 -19.332 -12.400 1.00 10.00 C ATOM 793 C ILE A 54 -13.098 -19.786 -13.788 1.00 10.00 C ATOM 794 O ILE A 54 -14.169 -20.380 -13.900 1.00 10.00 O ATOM 795 CB ILE A 54 -12.896 -17.844 -12.082 1.00 10.00 C ATOM 796 CG1 ILE A 54 -12.748 -17.635 -10.555 1.00 10.00 C ATOM 797 CG2 ILE A 54 -14.285 -17.388 -12.553 1.00 10.00 C ATOM 798 CD1 ILE A 54 -12.619 -16.169 -10.136 1.00 10.00 C ATOM 0 H ILE A 54 -10.661 -18.751 -12.035 1.00 10.00 H new ATOM 0 HA ILE A 54 -13.225 -19.919 -11.703 1.00 10.00 H new ATOM 0 HB ILE A 54 -12.171 -17.237 -12.624 1.00 10.00 H new ATOM 0 HG12 ILE A 54 -13.612 -18.071 -10.054 1.00 10.00 H new ATOM 0 HG13 ILE A 54 -11.870 -18.180 -10.208 1.00 10.00 H new ATOM 0 HG21 ILE A 54 -14.425 -16.336 -12.306 1.00 10.00 H new ATOM 0 HG22 ILE A 54 -14.365 -17.522 -13.632 1.00 10.00 H new ATOM 0 HG23 ILE A 54 -15.051 -17.983 -12.056 1.00 10.00 H new ATOM 0 HD11 ILE A 54 -12.519 -16.108 -9.052 1.00 10.00 H new ATOM 0 HD12 ILE A 54 -11.738 -15.732 -10.607 1.00 10.00 H new ATOM 0 HD13 ILE A 54 -13.507 -15.621 -10.450 1.00 10.00 H new ATOM 810 N ALA A 55 -12.294 -19.578 -14.834 1.00 10.00 N ATOM 811 CA ALA A 55 -12.602 -20.040 -16.188 1.00 10.00 C ATOM 812 C ALA A 55 -12.764 -21.573 -16.263 1.00 10.00 C ATOM 813 O ALA A 55 -13.677 -22.064 -16.931 1.00 10.00 O ATOM 814 CB ALA A 55 -11.505 -19.550 -17.137 1.00 10.00 C ATOM 0 H ALA A 55 -11.406 -19.081 -14.764 1.00 10.00 H new ATOM 0 HA ALA A 55 -13.563 -19.622 -16.488 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -11.723 -19.888 -18.150 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -11.467 -18.461 -17.118 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -10.543 -19.952 -16.819 1.00 10.00 H new ATOM 820 N GLU A 56 -11.926 -22.340 -15.556 1.00 10.00 N ATOM 821 CA GLU A 56 -12.048 -23.804 -15.498 1.00 10.00 C ATOM 822 C GLU A 56 -13.241 -24.225 -14.629 1.00 10.00 C ATOM 823 O GLU A 56 -13.999 -25.110 -15.021 1.00 10.00 O ATOM 824 CB GLU A 56 -10.754 -24.455 -14.982 1.00 10.00 C ATOM 825 CG GLU A 56 -9.604 -24.329 -15.989 1.00 10.00 C ATOM 826 CD GLU A 56 -8.395 -25.183 -15.556 1.00 10.00 C ATOM 827 OE1 GLU A 56 -7.545 -24.700 -14.769 1.00 10.00 O ATOM 828 OE2 GLU A 56 -8.282 -26.350 -16.008 1.00 10.00 O ATOM 0 H GLU A 56 -11.148 -21.968 -15.011 1.00 10.00 H new ATOM 0 HA GLU A 56 -12.222 -24.156 -16.515 1.00 10.00 H new ATOM 0 HB2 GLU A 56 -10.464 -23.988 -14.041 1.00 10.00 H new ATOM 0 HB3 GLU A 56 -10.938 -25.509 -14.772 1.00 10.00 H new ATOM 0 HG2 GLU A 56 -9.943 -24.646 -16.975 1.00 10.00 H new ATOM 0 HG3 GLU A 56 -9.304 -23.285 -16.075 1.00 10.00 H new ATOM 835 N ILE A 57 -13.454 -23.570 -13.480 1.00 10.00 N ATOM 836 CA ILE A 57 -14.585 -23.834 -12.570 1.00 10.00 C ATOM 837 C ILE A 57 -15.926 -23.635 -13.299 1.00 10.00 C ATOM 838 O ILE A 57 -16.814 -24.480 -13.199 1.00 10.00 O ATOM 839 CB ILE A 57 -14.453 -22.938 -11.314 1.00 10.00 C ATOM 840 CG1 ILE A 57 -13.250 -23.392 -10.452 1.00 10.00 C ATOM 841 CG2 ILE A 57 -15.729 -22.954 -10.453 1.00 10.00 C ATOM 842 CD1 ILE A 57 -12.734 -22.311 -9.492 1.00 10.00 C ATOM 0 H ILE A 57 -12.837 -22.829 -13.148 1.00 10.00 H new ATOM 0 HA ILE A 57 -14.562 -24.873 -12.243 1.00 10.00 H new ATOM 0 HB ILE A 57 -14.295 -21.919 -11.666 1.00 10.00 H new ATOM 0 HG12 ILE A 57 -13.539 -24.270 -9.874 1.00 10.00 H new ATOM 0 HG13 ILE A 57 -12.437 -23.698 -11.111 1.00 10.00 H new ATOM 0 HG21 ILE A 57 -15.589 -22.312 -9.584 1.00 10.00 H new ATOM 0 HG22 ILE A 57 -16.570 -22.589 -11.042 1.00 10.00 H new ATOM 0 HG23 ILE A 57 -15.932 -23.973 -10.123 1.00 10.00 H new ATOM 0 HD11 ILE A 57 -11.891 -22.703 -8.922 1.00 10.00 H new ATOM 0 HD12 ILE A 57 -12.412 -21.440 -10.063 1.00 10.00 H new ATOM 0 HD13 ILE A 57 -13.531 -22.021 -8.808 1.00 10.00 H new