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 Set 1.1: A 40 CYS SG : rot -138:sc= 0.233 USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= 0.223 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0706 USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -173:sc= 1.3 (180deg=1.2) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 72:sc= 1.14 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HE2:sc= 0.954 K(o=0.95,f=-2.9!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0.728 USER MOD Single : A 45 ASN : amide:sc= 0.639 K(o=0.64,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.101 X(o=-0.1,f=-0.22) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 19.517 -20.805 -2.885 1.00 10.00 N ATOM 140 CA SER A 10 19.939 -22.091 -2.297 1.00 10.00 C ATOM 141 C SER A 10 20.966 -21.931 -1.165 1.00 10.00 C ATOM 142 O SER A 10 21.625 -20.891 -1.053 1.00 10.00 O ATOM 143 CB SER A 10 20.569 -22.949 -3.411 1.00 10.00 C ATOM 144 OG SER A 10 20.901 -24.252 -2.954 1.00 10.00 O ATOM 0 HA SER A 10 19.054 -22.559 -1.866 1.00 10.00 H new ATOM 0 HB2 SER A 10 19.874 -23.024 -4.248 1.00 10.00 H new ATOM 0 HB3 SER A 10 21.466 -22.456 -3.785 1.00 10.00 H new ATOM 0 HG SER A 10 21.296 -24.766 -3.689 1.00 10.00 H new ATOM 150 N ARG A 11 21.189 -23.006 -0.385 1.00 10.00 N ATOM 151 CA ARG A 11 22.221 -23.098 0.671 1.00 10.00 C ATOM 152 C ARG A 11 23.608 -22.783 0.124 1.00 10.00 C ATOM 153 O ARG A 11 24.448 -22.245 0.834 1.00 10.00 O ATOM 154 CB ARG A 11 22.223 -24.504 1.302 1.00 10.00 C ATOM 155 CG ARG A 11 23.026 -24.518 2.619 1.00 10.00 C ATOM 156 CD ARG A 11 22.944 -25.812 3.445 1.00 10.00 C ATOM 157 NE ARG A 11 23.792 -26.887 2.885 1.00 10.00 N ATOM 158 CZ ARG A 11 24.624 -27.690 3.535 1.00 10.00 C ATOM 159 NH1 ARG A 11 24.811 -27.655 4.825 1.00 10.00 N ATOM 160 NH2 ARG A 11 25.314 -28.576 2.879 1.00 10.00 N ATOM 0 H ARG A 11 20.640 -23.861 -0.473 1.00 10.00 H new ATOM 0 HA ARG A 11 21.975 -22.359 1.433 1.00 10.00 H new ATOM 0 HB2 ARG A 11 21.198 -24.822 1.493 1.00 10.00 H new ATOM 0 HB3 ARG A 11 22.653 -25.220 0.602 1.00 10.00 H new ATOM 0 HG2 ARG A 11 24.073 -24.326 2.385 1.00 10.00 H new ATOM 0 HG3 ARG A 11 22.681 -23.691 3.240 1.00 10.00 H new ATOM 0 HD2 ARG A 11 23.251 -25.606 4.471 1.00 10.00 H new ATOM 0 HD3 ARG A 11 21.909 -26.151 3.484 1.00 10.00 H new ATOM 0 HE ARG A 11 23.729 -27.028 1.877 1.00 10.00 H new ATOM 0 HH11 ARG A 11 24.301 -26.981 5.396 1.00 10.00 H new ATOM 0 HH12 ARG A 11 25.467 -28.302 5.263 1.00 10.00 H new ATOM 0 HH21 ARG A 11 25.215 -28.652 1.867 1.00 10.00 H new ATOM 0 HH22 ARG A 11 25.954 -29.194 3.377 1.00 10.00 H new ATOM 174 N GLU A 12 23.830 -23.091 -1.150 1.00 10.00 N ATOM 175 CA GLU A 12 25.087 -22.842 -1.868 1.00 10.00 C ATOM 176 C GLU A 12 25.497 -21.355 -1.843 1.00 10.00 C ATOM 177 O GLU A 12 26.682 -21.046 -1.710 1.00 10.00 O ATOM 178 CB GLU A 12 24.922 -23.342 -3.311 1.00 10.00 C ATOM 179 CG GLU A 12 26.245 -23.385 -4.086 1.00 10.00 C ATOM 180 CD GLU A 12 26.043 -24.013 -5.479 1.00 10.00 C ATOM 181 OE1 GLU A 12 25.632 -23.292 -6.421 1.00 10.00 O ATOM 182 OE2 GLU A 12 26.294 -25.233 -5.644 1.00 10.00 O ATOM 0 H GLU A 12 23.121 -23.535 -1.734 1.00 10.00 H new ATOM 0 HA GLU A 12 25.891 -23.382 -1.367 1.00 10.00 H new ATOM 0 HB2 GLU A 12 24.484 -24.340 -3.296 1.00 10.00 H new ATOM 0 HB3 GLU A 12 24.221 -22.694 -3.836 1.00 10.00 H new ATOM 0 HG2 GLU A 12 26.643 -22.376 -4.191 1.00 10.00 H new ATOM 0 HG3 GLU A 12 26.981 -23.961 -3.526 1.00 10.00 H new ATOM 189 N ARG A 13 24.533 -20.421 -1.890 1.00 10.00 N ATOM 190 CA ARG A 13 24.818 -18.977 -1.765 1.00 10.00 C ATOM 191 C ARG A 13 25.266 -18.618 -0.346 1.00 10.00 C ATOM 192 O ARG A 13 26.229 -17.874 -0.164 1.00 10.00 O ATOM 193 CB ARG A 13 23.606 -18.131 -2.178 1.00 10.00 C ATOM 194 CG ARG A 13 23.177 -18.266 -3.650 1.00 10.00 C ATOM 195 CD ARG A 13 24.307 -18.213 -4.691 1.00 10.00 C ATOM 196 NE ARG A 13 25.188 -17.035 -4.525 1.00 10.00 N ATOM 197 CZ ARG A 13 26.509 -17.040 -4.456 1.00 10.00 C ATOM 198 NH1 ARG A 13 27.230 -18.108 -4.624 1.00 10.00 N ATOM 199 NH2 ARG A 13 27.188 -15.968 -4.194 1.00 10.00 N ATOM 0 H ARG A 13 23.544 -20.639 -2.014 1.00 10.00 H new ATOM 0 HA ARG A 13 25.638 -18.749 -2.446 1.00 10.00 H new ATOM 0 HB2 ARG A 13 22.762 -18.403 -1.545 1.00 10.00 H new ATOM 0 HB3 ARG A 13 23.830 -17.083 -1.977 1.00 10.00 H new ATOM 0 HG2 ARG A 13 22.646 -19.211 -3.767 1.00 10.00 H new ATOM 0 HG3 ARG A 13 22.466 -17.471 -3.875 1.00 10.00 H new ATOM 0 HD2 ARG A 13 24.905 -19.121 -4.617 1.00 10.00 H new ATOM 0 HD3 ARG A 13 23.873 -18.198 -5.691 1.00 10.00 H new ATOM 0 HE ARG A 13 24.729 -16.126 -4.457 1.00 10.00 H new ATOM 0 HH11 ARG A 13 26.779 -19.002 -4.820 1.00 10.00 H new ATOM 0 HH12 ARG A 13 28.246 -18.052 -4.559 1.00 10.00 H new ATOM 0 HH21 ARG A 13 26.704 -15.084 -4.033 1.00 10.00 H new ATOM 0 HH22 ARG A 13 28.206 -16.008 -4.148 1.00 10.00 H new ATOM 213 N CYS A 14 24.608 -19.193 0.660 1.00 10.00 N ATOM 214 CA CYS A 14 24.971 -19.038 2.071 1.00 10.00 C ATOM 215 C CYS A 14 26.361 -19.653 2.356 1.00 10.00 C ATOM 216 O CYS A 14 27.173 -19.067 3.069 1.00 10.00 O ATOM 217 CB CYS A 14 23.849 -19.663 2.910 1.00 10.00 C ATOM 218 SG CYS A 14 23.972 -19.094 4.627 1.00 10.00 S ATOM 0 H CYS A 14 23.794 -19.790 0.516 1.00 10.00 H new ATOM 0 HA CYS A 14 25.064 -17.986 2.339 1.00 10.00 H new ATOM 0 HB2 CYS A 14 22.878 -19.390 2.496 1.00 10.00 H new ATOM 0 HB3 CYS A 14 23.917 -20.750 2.872 1.00 10.00 H new ATOM 0 HG CYS A 14 23.017 -19.627 5.330 1.00 10.00 H new ATOM 224 N ALA A 15 26.670 -20.800 1.741 1.00 10.00 N ATOM 225 CA ALA A 15 27.970 -21.477 1.826 1.00 10.00 C ATOM 226 C ALA A 15 29.102 -20.600 1.253 1.00 10.00 C ATOM 227 O ALA A 15 30.162 -20.455 1.866 1.00 10.00 O ATOM 228 CB ALA A 15 27.887 -22.810 1.071 1.00 10.00 C ATOM 0 H ALA A 15 26.002 -21.298 1.152 1.00 10.00 H new ATOM 0 HA ALA A 15 28.204 -21.660 2.875 1.00 10.00 H new ATOM 0 HB1 ALA A 15 28.848 -23.321 1.128 1.00 10.00 H new ATOM 0 HB2 ALA A 15 27.116 -23.436 1.521 1.00 10.00 H new ATOM 0 HB3 ALA A 15 27.638 -22.622 0.027 1.00 10.00 H new ATOM 234 N ASP A 16 28.866 -19.974 0.096 1.00 10.00 N ATOM 235 CA ASP A 16 29.804 -19.044 -0.545 1.00 10.00 C ATOM 236 C ASP A 16 30.071 -17.815 0.350 1.00 10.00 C ATOM 237 O ASP A 16 31.201 -17.336 0.443 1.00 10.00 O ATOM 238 CB ASP A 16 29.227 -18.652 -1.914 1.00 10.00 C ATOM 239 CG ASP A 16 30.191 -17.863 -2.810 1.00 10.00 C ATOM 240 OD1 ASP A 16 31.424 -18.051 -2.712 1.00 10.00 O ATOM 241 OD2 ASP A 16 29.693 -17.093 -3.667 1.00 10.00 O ATOM 0 H ASP A 16 28.002 -20.101 -0.432 1.00 10.00 H new ATOM 0 HA ASP A 16 30.772 -19.525 -0.689 1.00 10.00 H new ATOM 0 HB2 ASP A 16 28.923 -19.558 -2.439 1.00 10.00 H new ATOM 0 HB3 ASP A 16 28.327 -18.057 -1.758 1.00 10.00 H new ATOM 246 N ALA A 17 29.044 -17.339 1.065 1.00 10.00 N ATOM 247 CA ALA A 17 29.155 -16.255 2.044 1.00 10.00 C ATOM 248 C ALA A 17 29.895 -16.686 3.333 1.00 10.00 C ATOM 249 O ALA A 17 30.598 -15.876 3.937 1.00 10.00 O ATOM 250 CB ALA A 17 27.752 -15.711 2.345 1.00 10.00 C ATOM 0 H ALA A 17 28.096 -17.705 0.976 1.00 10.00 H new ATOM 0 HA ALA A 17 29.766 -15.462 1.613 1.00 10.00 H new ATOM 0 HB1 ALA A 17 27.824 -14.903 3.073 1.00 10.00 H new ATOM 0 HB2 ALA A 17 27.304 -15.333 1.426 1.00 10.00 H new ATOM 0 HB3 ALA A 17 27.131 -16.510 2.750 1.00 10.00 H new ATOM 256 N LEU A 18 29.757 -17.945 3.774 1.00 10.00 N ATOM 257 CA LEU A 18 30.407 -18.504 4.951 1.00 10.00 C ATOM 258 C LEU A 18 31.922 -18.677 4.722 1.00 10.00 C ATOM 259 O LEU A 18 32.712 -18.363 5.612 1.00 10.00 O ATOM 260 CB LEU A 18 29.677 -19.832 5.253 1.00 10.00 C ATOM 261 CG LEU A 18 30.407 -20.801 6.185 1.00 10.00 C ATOM 262 CD1 LEU A 18 30.652 -20.245 7.590 1.00 10.00 C ATOM 263 CD2 LEU A 18 29.612 -22.096 6.336 1.00 10.00 C ATOM 0 H LEU A 18 29.164 -18.623 3.295 1.00 10.00 H new ATOM 0 HA LEU A 18 30.335 -17.839 5.812 1.00 10.00 H new ATOM 0 HB2 LEU A 18 28.707 -19.599 5.691 1.00 10.00 H new ATOM 0 HB3 LEU A 18 29.486 -20.342 4.309 1.00 10.00 H new ATOM 0 HG LEU A 18 31.375 -20.973 5.714 1.00 10.00 H new ATOM 0 HD11 LEU A 18 31.174 -20.990 8.190 1.00 10.00 H new ATOM 0 HD12 LEU A 18 31.260 -19.343 7.523 1.00 10.00 H new ATOM 0 HD13 LEU A 18 29.697 -20.006 8.058 1.00 10.00 H new ATOM 0 HD21 LEU A 18 30.145 -22.775 7.002 1.00 10.00 H new ATOM 0 HD22 LEU A 18 28.630 -21.874 6.754 1.00 10.00 H new ATOM 0 HD23 LEU A 18 29.492 -22.566 5.360 1.00 10.00 H new ATOM 275 N LYS A 19 32.352 -19.166 3.547 1.00 10.00 N ATOM 276 CA LYS A 19 33.758 -19.430 3.227 1.00 10.00 C ATOM 277 C LYS A 19 34.705 -18.223 3.344 1.00 10.00 C ATOM 278 O LYS A 19 35.904 -18.418 3.546 1.00 10.00 O ATOM 279 CB LYS A 19 33.819 -20.139 1.860 1.00 10.00 C ATOM 280 CG LYS A 19 34.166 -19.246 0.660 1.00 10.00 C ATOM 281 CD LYS A 19 34.124 -20.036 -0.658 1.00 10.00 C ATOM 282 CE LYS A 19 34.778 -19.282 -1.825 1.00 10.00 C ATOM 283 NZ LYS A 19 34.101 -17.997 -2.133 1.00 10.00 N ATOM 0 H LYS A 19 31.717 -19.392 2.781 1.00 10.00 H new ATOM 0 HA LYS A 19 34.155 -20.088 4.000 1.00 10.00 H new ATOM 0 HB2 LYS A 19 34.557 -20.939 1.919 1.00 10.00 H new ATOM 0 HB3 LYS A 19 32.854 -20.609 1.672 1.00 10.00 H new ATOM 0 HG2 LYS A 19 33.464 -18.413 0.609 1.00 10.00 H new ATOM 0 HG3 LYS A 19 35.159 -18.818 0.798 1.00 10.00 H new ATOM 0 HD2 LYS A 19 34.630 -20.992 -0.520 1.00 10.00 H new ATOM 0 HD3 LYS A 19 33.087 -20.258 -0.910 1.00 10.00 H new ATOM 0 HE2 LYS A 19 35.824 -19.088 -1.585 1.00 10.00 H new ATOM 0 HE3 LYS A 19 34.766 -19.915 -2.712 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 34.507 -17.589 -2.999 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 33.084 -18.165 -2.273 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 34.237 -17.335 -1.342 1.00 10.00 H new ATOM 297 N THR A 20 34.193 -16.992 3.230 1.00 10.00 N ATOM 298 CA THR A 20 34.993 -15.754 3.339 1.00 10.00 C ATOM 299 C THR A 20 35.156 -15.250 4.782 1.00 10.00 C ATOM 300 O THR A 20 36.001 -14.384 5.028 1.00 10.00 O ATOM 301 CB THR A 20 34.416 -14.624 2.471 1.00 10.00 C ATOM 302 OG1 THR A 20 33.093 -14.330 2.856 1.00 10.00 O ATOM 303 CG2 THR A 20 34.398 -14.992 0.985 1.00 10.00 C ATOM 0 H THR A 20 33.203 -16.819 3.058 1.00 10.00 H new ATOM 0 HA THR A 20 35.982 -16.029 2.972 1.00 10.00 H new ATOM 0 HB THR A 20 35.064 -13.760 2.620 1.00 10.00 H new ATOM 0 HG1 THR A 20 32.742 -13.608 2.294 1.00 10.00 H new ATOM 0 HG21 THR A 20 33.982 -14.164 0.410 1.00 10.00 H new ATOM 0 HG22 THR A 20 35.415 -15.194 0.648 1.00 10.00 H new ATOM 0 HG23 THR A 20 33.784 -15.880 0.838 1.00 10.00 H new ATOM 311 N LEU A 21 34.400 -15.787 5.750 1.00 10.00 N ATOM 312 CA LEU A 21 34.514 -15.439 7.171 1.00 10.00 C ATOM 313 C LEU A 21 35.837 -15.982 7.768 1.00 10.00 C ATOM 314 O LEU A 21 36.383 -16.951 7.227 1.00 10.00 O ATOM 315 CB LEU A 21 33.301 -16.015 7.930 1.00 10.00 C ATOM 316 CG LEU A 21 31.920 -15.525 7.450 1.00 10.00 C ATOM 317 CD1 LEU A 21 30.823 -16.143 8.318 1.00 10.00 C ATOM 318 CD2 LEU A 21 31.776 -14.003 7.523 1.00 10.00 C ATOM 0 H LEU A 21 33.681 -16.486 5.563 1.00 10.00 H new ATOM 0 HA LEU A 21 34.526 -14.354 7.274 1.00 10.00 H new ATOM 0 HB2 LEU A 21 33.328 -17.102 7.851 1.00 10.00 H new ATOM 0 HB3 LEU A 21 33.406 -15.769 8.987 1.00 10.00 H new ATOM 0 HG LEU A 21 31.825 -15.831 6.408 1.00 10.00 H new ATOM 0 HD11 LEU A 21 29.849 -15.794 7.976 1.00 10.00 H new ATOM 0 HD12 LEU A 21 30.867 -17.229 8.241 1.00 10.00 H new ATOM 0 HD13 LEU A 21 30.970 -15.846 9.356 1.00 10.00 H new ATOM 0 HD21 LEU A 21 30.785 -13.714 7.173 1.00 10.00 H new ATOM 0 HD22 LEU A 21 31.907 -13.674 8.554 1.00 10.00 H new ATOM 0 HD23 LEU A 21 32.533 -13.535 6.894 1.00 10.00 H new ATOM 330 N PRO A 22 36.364 -15.400 8.869 1.00 10.00 N ATOM 331 CA PRO A 22 37.597 -15.860 9.518 1.00 10.00 C ATOM 332 C PRO A 22 37.579 -17.367 9.821 1.00 10.00 C ATOM 333 O PRO A 22 36.761 -17.845 10.610 1.00 10.00 O ATOM 334 CB PRO A 22 37.748 -15.016 10.791 1.00 10.00 C ATOM 335 CG PRO A 22 36.965 -13.746 10.471 1.00 10.00 C ATOM 336 CD PRO A 22 35.826 -14.252 9.588 1.00 10.00 C ATOM 0 HA PRO A 22 38.452 -15.727 8.855 1.00 10.00 H new ATOM 0 HB2 PRO A 22 37.342 -15.529 11.663 1.00 10.00 H new ATOM 0 HB3 PRO A 22 38.794 -14.799 11.007 1.00 10.00 H new ATOM 0 HG2 PRO A 22 36.591 -13.265 11.375 1.00 10.00 H new ATOM 0 HG3 PRO A 22 37.582 -13.013 9.952 1.00 10.00 H new ATOM 0 HD2 PRO A 22 34.962 -14.536 10.188 1.00 10.00 H new ATOM 0 HD3 PRO A 22 35.493 -13.478 8.897 1.00 10.00 H new ATOM 344 N ASP A 23 38.476 -18.128 9.188 1.00 10.00 N ATOM 345 CA ASP A 23 38.548 -19.590 9.335 1.00 10.00 C ATOM 346 C ASP A 23 38.755 -20.041 10.787 1.00 10.00 C ATOM 347 O ASP A 23 38.204 -21.051 11.216 1.00 10.00 O ATOM 348 CB ASP A 23 39.675 -20.131 8.453 1.00 10.00 C ATOM 349 CG ASP A 23 39.639 -21.666 8.354 1.00 10.00 C ATOM 350 OD1 ASP A 23 38.553 -22.237 8.094 1.00 10.00 O ATOM 351 OD2 ASP A 23 40.698 -22.309 8.538 1.00 10.00 O ATOM 0 H ASP A 23 39.179 -17.747 8.554 1.00 10.00 H new ATOM 0 HA ASP A 23 37.586 -19.995 9.020 1.00 10.00 H new ATOM 0 HB2 ASP A 23 39.593 -19.701 7.455 1.00 10.00 H new ATOM 0 HB3 ASP A 23 40.636 -19.816 8.858 1.00 10.00 H new ATOM 356 N GLU A 24 39.527 -19.271 11.553 1.00 10.00 N ATOM 357 CA GLU A 24 39.783 -19.528 12.979 1.00 10.00 C ATOM 358 C GLU A 24 38.505 -19.394 13.830 1.00 10.00 C ATOM 359 O GLU A 24 38.279 -20.199 14.734 1.00 10.00 O ATOM 360 CB GLU A 24 40.871 -18.578 13.504 1.00 10.00 C ATOM 361 CG GLU A 24 42.231 -18.820 12.832 1.00 10.00 C ATOM 362 CD GLU A 24 43.318 -17.909 13.435 1.00 10.00 C ATOM 363 OE1 GLU A 24 43.476 -16.753 12.971 1.00 10.00 O ATOM 364 OE2 GLU A 24 44.032 -18.343 14.373 1.00 10.00 O ATOM 0 H GLU A 24 40.001 -18.439 11.201 1.00 10.00 H new ATOM 0 HA GLU A 24 40.129 -20.558 13.067 1.00 10.00 H new ATOM 0 HB2 GLU A 24 40.563 -17.547 13.333 1.00 10.00 H new ATOM 0 HB3 GLU A 24 40.973 -18.706 14.582 1.00 10.00 H new ATOM 0 HG2 GLU A 24 42.519 -19.864 12.953 1.00 10.00 H new ATOM 0 HG3 GLU A 24 42.149 -18.634 11.761 1.00 10.00 H new ATOM 371 N GLU A 25 37.633 -18.423 13.529 1.00 10.00 N ATOM 372 CA GLU A 25 36.343 -18.248 14.208 1.00 10.00 C ATOM 373 C GLU A 25 35.387 -19.396 13.836 1.00 10.00 C ATOM 374 O GLU A 25 34.744 -19.985 14.705 1.00 10.00 O ATOM 375 CB GLU A 25 35.758 -16.882 13.817 1.00 10.00 C ATOM 376 CG GLU A 25 34.534 -16.462 14.636 1.00 10.00 C ATOM 377 CD GLU A 25 34.907 -16.074 16.082 1.00 10.00 C ATOM 378 OE1 GLU A 25 35.266 -14.896 16.324 1.00 10.00 O ATOM 379 OE2 GLU A 25 34.835 -16.938 16.989 1.00 10.00 O ATOM 0 H GLU A 25 37.805 -17.730 12.800 1.00 10.00 H new ATOM 0 HA GLU A 25 36.482 -18.275 15.289 1.00 10.00 H new ATOM 0 HB2 GLU A 25 36.533 -16.123 13.928 1.00 10.00 H new ATOM 0 HB3 GLU A 25 35.484 -16.906 12.762 1.00 10.00 H new ATOM 0 HG2 GLU A 25 34.045 -15.618 14.149 1.00 10.00 H new ATOM 0 HG3 GLU A 25 33.813 -17.280 14.655 1.00 10.00 H new ATOM 386 N VAL A 26 35.347 -19.762 12.548 1.00 10.00 N ATOM 387 CA VAL A 26 34.564 -20.897 12.026 1.00 10.00 C ATOM 388 C VAL A 26 34.991 -22.193 12.732 1.00 10.00 C ATOM 389 O VAL A 26 34.146 -22.940 13.228 1.00 10.00 O ATOM 390 CB VAL A 26 34.732 -20.979 10.491 1.00 10.00 C ATOM 391 CG1 VAL A 26 34.224 -22.281 9.864 1.00 10.00 C ATOM 392 CG2 VAL A 26 33.988 -19.822 9.808 1.00 10.00 C ATOM 0 H VAL A 26 35.868 -19.269 11.822 1.00 10.00 H new ATOM 0 HA VAL A 26 33.504 -20.751 12.233 1.00 10.00 H new ATOM 0 HB VAL A 26 35.809 -20.928 10.330 1.00 10.00 H new ATOM 0 HG11 VAL A 26 34.382 -22.251 8.786 1.00 10.00 H new ATOM 0 HG12 VAL A 26 34.768 -23.125 10.287 1.00 10.00 H new ATOM 0 HG13 VAL A 26 33.160 -22.394 10.072 1.00 10.00 H new ATOM 0 HG21 VAL A 26 34.116 -19.894 8.728 1.00 10.00 H new ATOM 0 HG22 VAL A 26 32.927 -19.877 10.052 1.00 10.00 H new ATOM 0 HG23 VAL A 26 34.392 -18.872 10.159 1.00 10.00 H new ATOM 402 N ASP A 27 36.300 -22.446 12.840 1.00 10.00 N ATOM 403 CA ASP A 27 36.844 -23.620 13.530 1.00 10.00 C ATOM 404 C ASP A 27 36.555 -23.607 15.040 1.00 10.00 C ATOM 405 O ASP A 27 36.276 -24.656 15.618 1.00 10.00 O ATOM 406 CB ASP A 27 38.356 -23.731 13.285 1.00 10.00 C ATOM 407 CG ASP A 27 38.793 -25.199 13.265 1.00 10.00 C ATOM 408 OD1 ASP A 27 38.453 -25.877 12.265 1.00 10.00 O ATOM 409 OD2 ASP A 27 39.483 -25.658 14.205 1.00 10.00 O ATOM 0 H ASP A 27 37.017 -21.836 12.447 1.00 10.00 H new ATOM 0 HA ASP A 27 36.340 -24.492 13.113 1.00 10.00 H new ATOM 0 HB2 ASP A 27 38.612 -23.257 12.337 1.00 10.00 H new ATOM 0 HB3 ASP A 27 38.897 -23.196 14.066 1.00 10.00 H new ATOM 414 N SER A 28 36.582 -22.431 15.681 1.00 10.00 N ATOM 415 CA SER A 28 36.281 -22.280 17.114 1.00 10.00 C ATOM 416 C SER A 28 34.850 -22.720 17.443 1.00 10.00 C ATOM 417 O SER A 28 34.634 -23.393 18.454 1.00 10.00 O ATOM 418 CB SER A 28 36.502 -20.838 17.587 1.00 10.00 C ATOM 419 OG SER A 28 37.866 -20.469 17.470 1.00 10.00 O ATOM 0 H SER A 28 36.814 -21.552 15.219 1.00 10.00 H new ATOM 0 HA SER A 28 36.973 -22.932 17.647 1.00 10.00 H new ATOM 0 HB2 SER A 28 35.886 -20.159 16.997 1.00 10.00 H new ATOM 0 HB3 SER A 28 36.182 -20.739 18.624 1.00 10.00 H new ATOM 0 HG SER A 28 38.094 -20.355 16.524 1.00 10.00 H new ATOM 425 N ILE A 29 33.871 -22.395 16.586 1.00 10.00 N ATOM 426 CA ILE A 29 32.480 -22.835 16.752 1.00 10.00 C ATOM 427 C ILE A 29 32.389 -24.356 16.539 1.00 10.00 C ATOM 428 O ILE A 29 31.783 -25.056 17.351 1.00 10.00 O ATOM 429 CB ILE A 29 31.520 -22.058 15.820 1.00 10.00 C ATOM 430 CG1 ILE A 29 31.596 -20.535 16.082 1.00 10.00 C ATOM 431 CG2 ILE A 29 30.077 -22.547 16.053 1.00 10.00 C ATOM 432 CD1 ILE A 29 30.889 -19.681 15.020 1.00 10.00 C ATOM 0 H ILE A 29 34.023 -21.819 15.758 1.00 10.00 H new ATOM 0 HA ILE A 29 32.161 -22.612 17.770 1.00 10.00 H new ATOM 0 HB ILE A 29 31.818 -22.242 14.788 1.00 10.00 H new ATOM 0 HG12 ILE A 29 31.156 -20.322 17.056 1.00 10.00 H new ATOM 0 HG13 ILE A 29 32.643 -20.238 16.134 1.00 10.00 H new ATOM 0 HG21 ILE A 29 29.398 -22.002 15.398 1.00 10.00 H new ATOM 0 HG22 ILE A 29 30.014 -23.613 15.834 1.00 10.00 H new ATOM 0 HG23 ILE A 29 29.797 -22.373 17.092 1.00 10.00 H new ATOM 0 HD11 ILE A 29 30.988 -18.626 15.276 1.00 10.00 H new ATOM 0 HD12 ILE A 29 31.343 -19.862 14.046 1.00 10.00 H new ATOM 0 HD13 ILE A 29 29.833 -19.948 14.983 1.00 10.00 H new ATOM 444 N LEU A 30 33.034 -24.902 15.498 1.00 10.00 N ATOM 445 CA LEU A 30 33.063 -26.354 15.257 1.00 10.00 C ATOM 446 C LEU A 30 33.679 -27.131 16.436 1.00 10.00 C ATOM 447 O LEU A 30 33.186 -28.203 16.787 1.00 10.00 O ATOM 448 CB LEU A 30 33.813 -26.668 13.951 1.00 10.00 C ATOM 449 CG LEU A 30 33.083 -26.258 12.660 1.00 10.00 C ATOM 450 CD1 LEU A 30 33.952 -26.647 11.465 1.00 10.00 C ATOM 451 CD2 LEU A 30 31.723 -26.945 12.526 1.00 10.00 C ATOM 0 H LEU A 30 33.546 -24.357 14.805 1.00 10.00 H new ATOM 0 HA LEU A 30 32.029 -26.685 15.162 1.00 10.00 H new ATOM 0 HB2 LEU A 30 34.780 -26.166 13.977 1.00 10.00 H new ATOM 0 HB3 LEU A 30 34.010 -27.739 13.913 1.00 10.00 H new ATOM 0 HG LEU A 30 32.912 -25.182 12.694 1.00 10.00 H new ATOM 0 HD11 LEU A 30 33.448 -26.363 10.541 1.00 10.00 H new ATOM 0 HD12 LEU A 30 34.910 -26.132 11.529 1.00 10.00 H new ATOM 0 HD13 LEU A 30 34.118 -27.724 11.471 1.00 10.00 H new ATOM 0 HD21 LEU A 30 31.244 -26.626 11.600 1.00 10.00 H new ATOM 0 HD22 LEU A 30 31.862 -28.026 12.509 1.00 10.00 H new ATOM 0 HD23 LEU A 30 31.093 -26.673 13.373 1.00 10.00 H new ATOM 463 N ALA A 31 34.714 -26.584 17.078 1.00 10.00 N ATOM 464 CA ALA A 31 35.379 -27.166 18.245 1.00 10.00 C ATOM 465 C ALA A 31 34.534 -27.145 19.544 1.00 10.00 C ATOM 466 O ALA A 31 34.962 -27.709 20.554 1.00 10.00 O ATOM 467 CB ALA A 31 36.705 -26.422 18.448 1.00 10.00 C ATOM 0 H ALA A 31 35.125 -25.696 16.790 1.00 10.00 H new ATOM 0 HA ALA A 31 35.539 -28.225 18.040 1.00 10.00 H new ATOM 0 HB1 ALA A 31 37.225 -26.834 19.313 1.00 10.00 H new ATOM 0 HB2 ALA A 31 37.327 -26.539 17.561 1.00 10.00 H new ATOM 0 HB3 ALA A 31 36.506 -25.363 18.615 1.00 10.00 H new ATOM 473 N GLU A 32 33.357 -26.503 19.547 1.00 10.00 N ATOM 474 CA GLU A 32 32.486 -26.367 20.729 1.00 10.00 C ATOM 475 C GLU A 32 31.024 -26.812 20.495 1.00 10.00 C ATOM 476 O GLU A 32 30.367 -27.263 21.435 1.00 10.00 O ATOM 477 CB GLU A 32 32.582 -24.910 21.220 1.00 10.00 C ATOM 478 CG GLU A 32 31.986 -24.705 22.617 1.00 10.00 C ATOM 479 CD GLU A 32 32.345 -23.314 23.179 1.00 10.00 C ATOM 480 OE1 GLU A 32 31.662 -22.316 22.843 1.00 10.00 O ATOM 481 OE2 GLU A 32 33.309 -23.209 23.977 1.00 10.00 O ATOM 0 H GLU A 32 32.975 -26.055 18.714 1.00 10.00 H new ATOM 0 HA GLU A 32 32.841 -27.053 21.498 1.00 10.00 H new ATOM 0 HB2 GLU A 32 33.628 -24.605 21.230 1.00 10.00 H new ATOM 0 HB3 GLU A 32 32.067 -24.260 20.513 1.00 10.00 H new ATOM 0 HG2 GLU A 32 30.902 -24.813 22.572 1.00 10.00 H new ATOM 0 HG3 GLU A 32 32.356 -25.478 23.290 1.00 10.00 H new ATOM 488 N ASP A 33 30.510 -26.730 19.262 1.00 10.00 N ATOM 489 CA ASP A 33 29.138 -27.106 18.882 1.00 10.00 C ATOM 490 C ASP A 33 29.045 -28.072 17.680 1.00 10.00 C ATOM 491 O ASP A 33 28.000 -28.694 17.482 1.00 10.00 O ATOM 492 CB ASP A 33 28.347 -25.823 18.579 1.00 10.00 C ATOM 493 CG ASP A 33 27.961 -25.057 19.855 1.00 10.00 C ATOM 494 OD1 ASP A 33 27.058 -25.526 20.591 1.00 10.00 O ATOM 495 OD2 ASP A 33 28.524 -23.965 20.110 1.00 10.00 O ATOM 0 H ASP A 33 31.056 -26.388 18.471 1.00 10.00 H new ATOM 0 HA ASP A 33 28.718 -27.653 19.726 1.00 10.00 H new ATOM 0 HB2 ASP A 33 28.943 -25.175 17.936 1.00 10.00 H new ATOM 0 HB3 ASP A 33 27.444 -26.079 18.025 1.00 10.00 H new ATOM 500 N GLY A 34 30.110 -28.233 16.883 1.00 10.00 N ATOM 501 CA GLY A 34 30.154 -29.137 15.718 1.00 10.00 C ATOM 502 C GLY A 34 29.356 -28.685 14.481 1.00 10.00 C ATOM 503 O GLY A 34 29.369 -29.372 13.458 1.00 10.00 O ATOM 0 H GLY A 34 30.985 -27.730 17.030 1.00 10.00 H new ATOM 0 HA2 GLY A 34 31.196 -29.269 15.425 1.00 10.00 H new ATOM 0 HA3 GLY A 34 29.783 -30.114 16.027 1.00 10.00 H new ATOM 507 N GLU A 35 28.677 -27.537 14.549 1.00 10.00 N ATOM 508 CA GLU A 35 27.873 -26.950 13.469 1.00 10.00 C ATOM 509 C GLU A 35 27.691 -25.432 13.656 1.00 10.00 C ATOM 510 O GLU A 35 27.871 -24.908 14.758 1.00 10.00 O ATOM 511 CB GLU A 35 26.495 -27.643 13.381 1.00 10.00 C ATOM 512 CG GLU A 35 25.634 -27.494 14.647 1.00 10.00 C ATOM 513 CD GLU A 35 24.295 -28.242 14.503 1.00 10.00 C ATOM 514 OE1 GLU A 35 24.234 -29.459 14.807 1.00 10.00 O ATOM 515 OE2 GLU A 35 23.286 -27.613 14.103 1.00 10.00 O ATOM 0 H GLU A 35 28.671 -26.965 15.394 1.00 10.00 H new ATOM 0 HA GLU A 35 28.413 -27.110 12.536 1.00 10.00 H new ATOM 0 HB2 GLU A 35 25.948 -27.233 12.532 1.00 10.00 H new ATOM 0 HB3 GLU A 35 26.646 -28.704 13.180 1.00 10.00 H new ATOM 0 HG2 GLU A 35 26.179 -27.881 15.508 1.00 10.00 H new ATOM 0 HG3 GLU A 35 25.445 -26.438 14.839 1.00 10.00 H new ATOM 522 N ILE A 36 27.326 -24.730 12.579 1.00 10.00 N ATOM 523 CA ILE A 36 27.107 -23.277 12.538 1.00 10.00 C ATOM 524 C ILE A 36 25.798 -22.975 11.803 1.00 10.00 C ATOM 525 O ILE A 36 25.526 -23.532 10.739 1.00 10.00 O ATOM 526 CB ILE A 36 28.272 -22.553 11.815 1.00 10.00 C ATOM 527 CG1 ILE A 36 29.652 -23.072 12.269 1.00 10.00 C ATOM 528 CG2 ILE A 36 28.170 -21.029 12.029 1.00 10.00 C ATOM 529 CD1 ILE A 36 30.830 -22.446 11.527 1.00 10.00 C ATOM 0 H ILE A 36 27.168 -25.174 11.674 1.00 10.00 H new ATOM 0 HA ILE A 36 27.056 -22.914 13.565 1.00 10.00 H new ATOM 0 HB ILE A 36 28.181 -22.772 10.751 1.00 10.00 H new ATOM 0 HG12 ILE A 36 29.766 -22.882 13.336 1.00 10.00 H new ATOM 0 HG13 ILE A 36 29.684 -24.153 12.133 1.00 10.00 H new ATOM 0 HG21 ILE A 36 28.994 -20.534 11.516 1.00 10.00 H new ATOM 0 HG22 ILE A 36 27.223 -20.668 11.628 1.00 10.00 H new ATOM 0 HG23 ILE A 36 28.220 -20.807 13.095 1.00 10.00 H new ATOM 0 HD11 ILE A 36 31.762 -22.865 11.906 1.00 10.00 H new ATOM 0 HD12 ILE A 36 30.743 -22.658 10.461 1.00 10.00 H new ATOM 0 HD13 ILE A 36 30.827 -21.367 11.683 1.00 10.00 H new ATOM 541 N ASP A 37 25.005 -22.061 12.352 1.00 10.00 N ATOM 542 CA ASP A 37 23.757 -21.561 11.787 1.00 10.00 C ATOM 543 C ASP A 37 23.986 -20.164 11.179 1.00 10.00 C ATOM 544 O ASP A 37 24.523 -19.268 11.838 1.00 10.00 O ATOM 545 CB ASP A 37 22.678 -21.554 12.878 1.00 10.00 C ATOM 546 CG ASP A 37 22.964 -20.606 14.060 1.00 10.00 C ATOM 547 OD1 ASP A 37 23.905 -20.874 14.847 1.00 10.00 O ATOM 548 OD2 ASP A 37 22.211 -19.617 14.238 1.00 10.00 O ATOM 0 H ASP A 37 25.227 -21.627 13.248 1.00 10.00 H new ATOM 0 HA ASP A 37 23.413 -22.211 10.982 1.00 10.00 H new ATOM 0 HB2 ASP A 37 21.726 -21.274 12.427 1.00 10.00 H new ATOM 0 HB3 ASP A 37 22.562 -22.567 13.262 1.00 10.00 H new ATOM 553 N MET A 38 23.618 -19.981 9.908 1.00 10.00 N ATOM 554 CA MET A 38 23.806 -18.727 9.165 1.00 10.00 C ATOM 555 C MET A 38 22.591 -18.377 8.292 1.00 10.00 C ATOM 556 O MET A 38 21.901 -19.261 7.781 1.00 10.00 O ATOM 557 CB MET A 38 25.103 -18.848 8.342 1.00 10.00 C ATOM 558 CG MET A 38 25.520 -17.536 7.666 1.00 10.00 C ATOM 559 SD MET A 38 27.180 -17.584 6.941 1.00 10.00 S ATOM 560 CE MET A 38 27.181 -15.997 6.067 1.00 10.00 C ATOM 0 H MET A 38 23.173 -20.713 9.354 1.00 10.00 H new ATOM 0 HA MET A 38 23.897 -17.898 9.867 1.00 10.00 H new ATOM 0 HB2 MET A 38 25.909 -19.184 8.995 1.00 10.00 H new ATOM 0 HB3 MET A 38 24.970 -19.615 7.579 1.00 10.00 H new ATOM 0 HG2 MET A 38 24.799 -17.295 6.885 1.00 10.00 H new ATOM 0 HG3 MET A 38 25.477 -16.730 8.399 1.00 10.00 H new ATOM 0 HE1 MET A 38 28.136 -15.861 5.560 1.00 10.00 H new ATOM 0 HE2 MET A 38 26.376 -15.986 5.333 1.00 10.00 H new ATOM 0 HE3 MET A 38 27.032 -15.188 6.782 1.00 10.00 H new ATOM 570 N HIS A 39 22.350 -17.079 8.091 1.00 10.00 N ATOM 571 CA HIS A 39 21.285 -16.561 7.229 1.00 10.00 C ATOM 572 C HIS A 39 21.838 -16.253 5.828 1.00 10.00 C ATOM 573 O HIS A 39 22.896 -15.630 5.694 1.00 10.00 O ATOM 574 CB HIS A 39 20.687 -15.292 7.852 1.00 10.00 C ATOM 575 CG HIS A 39 19.846 -15.558 9.076 1.00 10.00 C ATOM 576 ND1 HIS A 39 18.480 -15.717 9.095 1.00 10.00 N ATOM 577 CD2 HIS A 39 20.281 -15.656 10.371 1.00 10.00 C ATOM 578 CE1 HIS A 39 18.093 -15.900 10.368 1.00 10.00 C ATOM 579 NE2 HIS A 39 19.161 -15.876 11.188 1.00 10.00 N ATOM 0 H HIS A 39 22.902 -16.343 8.532 1.00 10.00 H new ATOM 0 HA HIS A 39 20.504 -17.316 7.136 1.00 10.00 H new ATOM 0 HB2 HIS A 39 21.496 -14.612 8.118 1.00 10.00 H new ATOM 0 HB3 HIS A 39 20.077 -14.784 7.106 1.00 10.00 H new ATOM 0 HD1 HIS A 39 17.866 -15.699 8.281 1.00 10.00 H new ATOM 0 HD2 HIS A 39 21.305 -15.578 10.705 1.00 10.00 H new ATOM 0 HE1 HIS A 39 17.072 -16.046 10.688 1.00 10.00 H new ATOM 587 N CYS A 40 21.108 -16.676 4.793 1.00 10.00 N ATOM 588 CA CYS A 40 21.430 -16.467 3.386 1.00 10.00 C ATOM 589 C CYS A 40 21.639 -14.969 3.086 1.00 10.00 C ATOM 590 O CYS A 40 20.754 -14.144 3.321 1.00 10.00 O ATOM 591 CB CYS A 40 20.294 -17.082 2.561 1.00 10.00 C ATOM 592 SG CYS A 40 20.736 -17.062 0.806 1.00 10.00 S ATOM 0 H CYS A 40 20.240 -17.195 4.922 1.00 10.00 H new ATOM 0 HA CYS A 40 22.370 -16.952 3.122 1.00 10.00 H new ATOM 0 HB2 CYS A 40 20.107 -18.105 2.887 1.00 10.00 H new ATOM 0 HB3 CYS A 40 19.372 -16.523 2.720 1.00 10.00 H new ATOM 0 HG CYS A 40 19.701 -16.710 0.102 1.00 10.00 H new ATOM 597 N ASP A 41 22.820 -14.613 2.578 1.00 10.00 N ATOM 598 CA ASP A 41 23.223 -13.228 2.287 1.00 10.00 C ATOM 599 C ASP A 41 22.375 -12.510 1.209 1.00 10.00 C ATOM 600 O ASP A 41 22.515 -11.300 1.011 1.00 10.00 O ATOM 601 CB ASP A 41 24.714 -13.240 1.910 1.00 10.00 C ATOM 602 CG ASP A 41 25.347 -11.836 1.921 1.00 10.00 C ATOM 603 OD1 ASP A 41 25.336 -11.174 2.988 1.00 10.00 O ATOM 604 OD2 ASP A 41 25.907 -11.409 0.882 1.00 10.00 O ATOM 0 H ASP A 41 23.544 -15.294 2.350 1.00 10.00 H new ATOM 0 HA ASP A 41 23.044 -12.640 3.187 1.00 10.00 H new ATOM 0 HB2 ASP A 41 25.254 -13.882 2.606 1.00 10.00 H new ATOM 0 HB3 ASP A 41 24.829 -13.677 0.918 1.00 10.00 H new ATOM 609 N TYR A 42 21.497 -13.237 0.508 1.00 10.00 N ATOM 610 CA TYR A 42 20.666 -12.734 -0.589 1.00 10.00 C ATOM 611 C TYR A 42 19.182 -12.530 -0.243 1.00 10.00 C ATOM 612 O TYR A 42 18.556 -11.612 -0.782 1.00 10.00 O ATOM 613 CB TYR A 42 20.804 -13.730 -1.744 1.00 10.00 C ATOM 614 CG TYR A 42 22.167 -13.669 -2.407 1.00 10.00 C ATOM 615 CD1 TYR A 42 23.231 -14.447 -1.907 1.00 10.00 C ATOM 616 CD2 TYR A 42 22.389 -12.777 -3.475 1.00 10.00 C ATOM 617 CE1 TYR A 42 24.517 -14.328 -2.467 1.00 10.00 C ATOM 618 CE2 TYR A 42 23.673 -12.659 -4.042 1.00 10.00 C ATOM 619 CZ TYR A 42 24.740 -13.431 -3.535 1.00 10.00 C ATOM 620 OH TYR A 42 25.983 -13.328 -4.079 1.00 10.00 O ATOM 0 H TYR A 42 21.341 -14.227 0.697 1.00 10.00 H new ATOM 0 HA TYR A 42 21.023 -11.736 -0.843 1.00 10.00 H new ATOM 0 HB2 TYR A 42 20.630 -14.739 -1.371 1.00 10.00 H new ATOM 0 HB3 TYR A 42 20.033 -13.528 -2.487 1.00 10.00 H new ATOM 0 HD1 TYR A 42 23.059 -15.136 -1.093 1.00 10.00 H new ATOM 0 HD2 TYR A 42 21.573 -12.183 -3.859 1.00 10.00 H new ATOM 0 HE1 TYR A 42 25.332 -14.922 -2.080 1.00 10.00 H new ATOM 0 HE2 TYR A 42 23.841 -11.979 -4.864 1.00 10.00 H new ATOM 0 HH TYR A 42 25.969 -12.669 -4.804 1.00 10.00 H new ATOM 630 N CYS A 43 18.617 -13.375 0.625 1.00 10.00 N ATOM 631 CA CYS A 43 17.194 -13.365 1.000 1.00 10.00 C ATOM 632 C CYS A 43 16.878 -13.634 2.494 1.00 10.00 C ATOM 633 O CYS A 43 15.711 -13.583 2.893 1.00 10.00 O ATOM 634 CB CYS A 43 16.451 -14.322 0.054 1.00 10.00 C ATOM 635 SG CYS A 43 17.275 -15.936 -0.049 1.00 10.00 S ATOM 0 H CYS A 43 19.148 -14.105 1.100 1.00 10.00 H new ATOM 0 HA CYS A 43 16.837 -12.342 0.881 1.00 10.00 H new ATOM 0 HB2 CYS A 43 15.427 -14.457 0.403 1.00 10.00 H new ATOM 0 HB3 CYS A 43 16.393 -13.879 -0.940 1.00 10.00 H new ATOM 0 HG CYS A 43 16.613 -16.711 -0.856 1.00 10.00 H new ATOM 640 N GLY A 44 17.886 -13.867 3.342 1.00 10.00 N ATOM 641 CA GLY A 44 17.736 -14.023 4.796 1.00 10.00 C ATOM 642 C GLY A 44 17.298 -15.396 5.322 1.00 10.00 C ATOM 643 O GLY A 44 17.226 -15.566 6.541 1.00 10.00 O ATOM 0 H GLY A 44 18.853 -13.955 3.030 1.00 10.00 H new ATOM 0 HA2 GLY A 44 18.690 -13.774 5.261 1.00 10.00 H new ATOM 0 HA3 GLY A 44 17.012 -13.285 5.140 1.00 10.00 H new ATOM 647 N ASN A 45 17.013 -16.383 4.464 1.00 10.00 N ATOM 648 CA ASN A 45 16.621 -17.731 4.902 1.00 10.00 C ATOM 649 C ASN A 45 17.735 -18.395 5.740 1.00 10.00 C ATOM 650 O ASN A 45 18.902 -18.352 5.354 1.00 10.00 O ATOM 651 CB ASN A 45 16.274 -18.576 3.667 1.00 10.00 C ATOM 652 CG ASN A 45 15.837 -19.978 4.063 1.00 10.00 C ATOM 653 OD1 ASN A 45 14.701 -20.216 4.446 1.00 10.00 O ATOM 654 ND2 ASN A 45 16.716 -20.949 4.004 1.00 10.00 N ATOM 0 H ASN A 45 17.047 -16.272 3.451 1.00 10.00 H new ATOM 0 HA ASN A 45 15.744 -17.658 5.545 1.00 10.00 H new ATOM 0 HB2 ASN A 45 15.478 -18.090 3.103 1.00 10.00 H new ATOM 0 HB3 ASN A 45 17.141 -18.635 3.009 1.00 10.00 H new ATOM 0 HD21 ASN A 45 16.450 -21.895 4.277 1.00 10.00 H new ATOM 0 HD22 ASN A 45 17.666 -20.758 3.685 1.00 10.00 H new ATOM 661 N HIS A 46 17.397 -19.031 6.864 1.00 10.00 N ATOM 662 CA HIS A 46 18.389 -19.685 7.728 1.00 10.00 C ATOM 663 C HIS A 46 18.762 -21.093 7.226 1.00 10.00 C ATOM 664 O HIS A 46 17.915 -21.851 6.746 1.00 10.00 O ATOM 665 CB HIS A 46 17.875 -19.719 9.177 1.00 10.00 C ATOM 666 CG HIS A 46 16.501 -20.321 9.371 1.00 10.00 C ATOM 667 ND1 HIS A 46 16.147 -21.642 9.200 1.00 10.00 N ATOM 668 CD2 HIS A 46 15.373 -19.657 9.777 1.00 10.00 C ATOM 669 CE1 HIS A 46 14.841 -21.772 9.486 1.00 10.00 C ATOM 670 NE2 HIS A 46 14.322 -20.583 9.846 1.00 10.00 N ATOM 0 H HIS A 46 16.437 -19.108 7.201 1.00 10.00 H new ATOM 0 HA HIS A 46 19.307 -19.098 7.694 1.00 10.00 H new ATOM 0 HB2 HIS A 46 18.586 -20.281 9.782 1.00 10.00 H new ATOM 0 HB3 HIS A 46 17.863 -18.700 9.563 1.00 10.00 H new ATOM 0 HD2 HIS A 46 15.305 -18.603 10.004 1.00 10.00 H new ATOM 0 HE1 HIS A 46 14.287 -22.698 9.435 1.00 10.00 H new ATOM 0 HE2 HIS A 46 13.357 -20.393 10.115 1.00 10.00 H new ATOM 678 N TYR A 47 20.037 -21.457 7.370 1.00 10.00 N ATOM 679 CA TYR A 47 20.616 -22.732 6.979 1.00 10.00 C ATOM 680 C TYR A 47 21.675 -23.129 8.004 1.00 10.00 C ATOM 681 O TYR A 47 22.240 -22.279 8.700 1.00 10.00 O ATOM 682 CB TYR A 47 21.285 -22.596 5.604 1.00 10.00 C ATOM 683 CG TYR A 47 20.345 -22.647 4.418 1.00 10.00 C ATOM 684 CD1 TYR A 47 19.700 -23.858 4.101 1.00 10.00 C ATOM 685 CD2 TYR A 47 20.185 -21.522 3.588 1.00 10.00 C ATOM 686 CE1 TYR A 47 18.917 -23.958 2.936 1.00 10.00 C ATOM 687 CE2 TYR A 47 19.421 -21.625 2.409 1.00 10.00 C ATOM 688 CZ TYR A 47 18.794 -22.848 2.074 1.00 10.00 C ATOM 689 OH TYR A 47 18.084 -22.966 0.920 1.00 10.00 O ATOM 0 H TYR A 47 20.727 -20.832 7.786 1.00 10.00 H new ATOM 0 HA TYR A 47 19.832 -23.488 6.931 1.00 10.00 H new ATOM 0 HB2 TYR A 47 21.829 -21.652 5.575 1.00 10.00 H new ATOM 0 HB3 TYR A 47 22.022 -23.392 5.497 1.00 10.00 H new ATOM 0 HD1 TYR A 47 19.806 -24.712 4.753 1.00 10.00 H new ATOM 0 HD2 TYR A 47 20.647 -20.583 3.854 1.00 10.00 H new ATOM 0 HE1 TYR A 47 18.411 -24.883 2.702 1.00 10.00 H new ATOM 0 HE2 TYR A 47 19.314 -20.769 1.760 1.00 10.00 H new ATOM 0 HH TYR A 47 18.095 -22.111 0.440 1.00 10.00 H new ATOM 699 N LEU A 48 21.955 -24.428 8.069 1.00 10.00 N ATOM 700 CA LEU A 48 22.958 -25.003 8.954 1.00 10.00 C ATOM 701 C LEU A 48 24.122 -25.632 8.172 1.00 10.00 C ATOM 702 O LEU A 48 23.928 -26.170 7.077 1.00 10.00 O ATOM 703 CB LEU A 48 22.304 -25.965 9.969 1.00 10.00 C ATOM 704 CG LEU A 48 21.929 -27.378 9.467 1.00 10.00 C ATOM 705 CD1 LEU A 48 21.318 -28.172 10.622 1.00 10.00 C ATOM 706 CD2 LEU A 48 20.915 -27.390 8.318 1.00 10.00 C ATOM 0 H LEU A 48 21.479 -25.123 7.494 1.00 10.00 H new ATOM 0 HA LEU A 48 23.407 -24.197 9.535 1.00 10.00 H new ATOM 0 HB2 LEU A 48 22.984 -26.077 10.814 1.00 10.00 H new ATOM 0 HB3 LEU A 48 21.399 -25.491 10.348 1.00 10.00 H new ATOM 0 HG LEU A 48 22.855 -27.816 9.093 1.00 10.00 H new ATOM 0 HD11 LEU A 48 21.051 -29.170 10.276 1.00 10.00 H new ATOM 0 HD12 LEU A 48 22.042 -28.251 11.433 1.00 10.00 H new ATOM 0 HD13 LEU A 48 20.425 -27.662 10.982 1.00 10.00 H new ATOM 0 HD21 LEU A 48 20.707 -28.420 8.027 1.00 10.00 H new ATOM 0 HD22 LEU A 48 19.991 -26.912 8.643 1.00 10.00 H new ATOM 0 HD23 LEU A 48 21.324 -26.847 7.466 1.00 10.00 H new ATOM 718 N PHE A 49 25.324 -25.568 8.741 1.00 10.00 N ATOM 719 CA PHE A 49 26.562 -26.108 8.177 1.00 10.00 C ATOM 720 C PHE A 49 27.286 -26.949 9.223 1.00 10.00 C ATOM 721 O PHE A 49 27.537 -26.490 10.337 1.00 10.00 O ATOM 722 CB PHE A 49 27.450 -24.960 7.688 1.00 10.00 C ATOM 723 CG PHE A 49 26.833 -24.217 6.526 1.00 10.00 C ATOM 724 CD1 PHE A 49 26.949 -24.746 5.228 1.00 10.00 C ATOM 725 CD2 PHE A 49 26.088 -23.043 6.746 1.00 10.00 C ATOM 726 CE1 PHE A 49 26.325 -24.101 4.151 1.00 10.00 C ATOM 727 CE2 PHE A 49 25.472 -22.392 5.664 1.00 10.00 C ATOM 728 CZ PHE A 49 25.594 -22.920 4.367 1.00 10.00 C ATOM 0 H PHE A 49 25.469 -25.120 9.646 1.00 10.00 H new ATOM 0 HA PHE A 49 26.326 -26.749 7.327 1.00 10.00 H new ATOM 0 HB2 PHE A 49 27.627 -24.265 8.509 1.00 10.00 H new ATOM 0 HB3 PHE A 49 28.421 -25.355 7.390 1.00 10.00 H new ATOM 0 HD1 PHE A 49 27.518 -25.648 5.061 1.00 10.00 H new ATOM 0 HD2 PHE A 49 25.990 -22.643 7.745 1.00 10.00 H new ATOM 0 HE1 PHE A 49 26.406 -24.512 3.155 1.00 10.00 H new ATOM 0 HE2 PHE A 49 24.906 -21.487 5.829 1.00 10.00 H new ATOM 0 HZ PHE A 49 25.125 -22.417 3.534 1.00 10.00 H new ATOM 738 N ASN A 50 27.608 -28.189 8.867 1.00 10.00 N ATOM 739 CA ASN A 50 28.268 -29.156 9.744 1.00 10.00 C ATOM 740 C ASN A 50 29.796 -29.126 9.564 1.00 10.00 C ATOM 741 O ASN A 50 30.317 -28.526 8.619 1.00 10.00 O ATOM 742 CB ASN A 50 27.714 -30.558 9.419 1.00 10.00 C ATOM 743 CG ASN A 50 26.198 -30.657 9.528 1.00 10.00 C ATOM 744 OD1 ASN A 50 25.649 -30.970 10.574 1.00 10.00 O ATOM 745 ND2 ASN A 50 25.473 -30.390 8.463 1.00 10.00 N ATOM 0 H ASN A 50 27.413 -28.560 7.937 1.00 10.00 H new ATOM 0 HA ASN A 50 28.063 -28.900 10.784 1.00 10.00 H new ATOM 0 HB2 ASN A 50 28.016 -30.833 8.408 1.00 10.00 H new ATOM 0 HB3 ASN A 50 28.166 -31.284 10.095 1.00 10.00 H new ATOM 0 HD21 ASN A 50 24.456 -30.445 8.512 1.00 10.00 H new ATOM 0 HD22 ASN A 50 25.928 -30.128 7.589 1.00 10.00 H new ATOM 752 N ALA A 51 30.521 -29.840 10.427 1.00 10.00 N ATOM 753 CA ALA A 51 31.975 -29.988 10.308 1.00 10.00 C ATOM 754 C ALA A 51 32.366 -30.589 8.940 1.00 10.00 C ATOM 755 O ALA A 51 33.329 -30.146 8.316 1.00 10.00 O ATOM 756 CB ALA A 51 32.479 -30.848 11.473 1.00 10.00 C ATOM 0 H ALA A 51 30.120 -30.331 11.226 1.00 10.00 H new ATOM 0 HA ALA A 51 32.448 -29.007 10.360 1.00 10.00 H new ATOM 0 HB1 ALA A 51 33.560 -30.966 11.397 1.00 10.00 H new ATOM 0 HB2 ALA A 51 32.233 -30.362 12.417 1.00 10.00 H new ATOM 0 HB3 ALA A 51 32.003 -31.828 11.434 1.00 10.00 H new ATOM 762 N MET A 52 31.582 -31.559 8.448 1.00 10.00 N ATOM 763 CA MET A 52 31.772 -32.195 7.136 1.00 10.00 C ATOM 764 C MET A 52 31.510 -31.224 5.972 1.00 10.00 C ATOM 765 O MET A 52 32.261 -31.225 4.998 1.00 10.00 O ATOM 766 CB MET A 52 30.853 -33.421 7.009 1.00 10.00 C ATOM 767 CG MET A 52 31.231 -34.534 7.994 1.00 10.00 C ATOM 768 SD MET A 52 30.147 -35.986 7.907 1.00 10.00 S ATOM 769 CE MET A 52 30.926 -37.018 9.180 1.00 10.00 C ATOM 0 H MET A 52 30.782 -31.931 8.961 1.00 10.00 H new ATOM 0 HA MET A 52 32.815 -32.505 7.074 1.00 10.00 H new ATOM 0 HB2 MET A 52 29.821 -33.119 7.184 1.00 10.00 H new ATOM 0 HB3 MET A 52 30.904 -33.807 5.991 1.00 10.00 H new ATOM 0 HG2 MET A 52 32.257 -34.846 7.799 1.00 10.00 H new ATOM 0 HG3 MET A 52 31.206 -34.134 9.008 1.00 10.00 H new ATOM 0 HE1 MET A 52 30.386 -37.961 9.265 1.00 10.00 H new ATOM 0 HE2 MET A 52 31.962 -37.217 8.904 1.00 10.00 H new ATOM 0 HE3 MET A 52 30.899 -36.497 10.137 1.00 10.00 H new ATOM 779 N ASP A 53 30.492 -30.357 6.076 1.00 10.00 N ATOM 780 CA ASP A 53 30.192 -29.346 5.051 1.00 10.00 C ATOM 781 C ASP A 53 31.363 -28.364 4.910 1.00 10.00 C ATOM 782 O ASP A 53 31.840 -28.089 3.809 1.00 10.00 O ATOM 783 CB ASP A 53 28.938 -28.543 5.438 1.00 10.00 C ATOM 784 CG ASP A 53 27.617 -29.304 5.326 1.00 10.00 C ATOM 785 OD1 ASP A 53 27.329 -29.902 4.267 1.00 10.00 O ATOM 786 OD2 ASP A 53 26.791 -29.188 6.262 1.00 10.00 O ATOM 0 H ASP A 53 29.854 -30.337 6.872 1.00 10.00 H new ATOM 0 HA ASP A 53 30.025 -29.868 4.109 1.00 10.00 H new ATOM 0 HB2 ASP A 53 29.052 -28.194 6.464 1.00 10.00 H new ATOM 0 HB3 ASP A 53 28.883 -27.658 4.805 1.00 10.00 H new ATOM 791 N ILE A 54 31.856 -27.856 6.043 1.00 10.00 N ATOM 792 CA ILE A 54 32.975 -26.915 6.104 1.00 10.00 C ATOM 793 C ILE A 54 34.280 -27.576 5.645 1.00 10.00 C ATOM 794 O ILE A 54 35.054 -26.946 4.927 1.00 10.00 O ATOM 795 CB ILE A 54 33.013 -26.298 7.516 1.00 10.00 C ATOM 796 CG1 ILE A 54 31.817 -25.320 7.615 1.00 10.00 C ATOM 797 CG2 ILE A 54 34.336 -25.567 7.797 1.00 10.00 C ATOM 798 CD1 ILE A 54 31.386 -24.980 9.041 1.00 10.00 C ATOM 0 H ILE A 54 31.480 -28.093 6.961 1.00 10.00 H new ATOM 0 HA ILE A 54 32.839 -26.092 5.402 1.00 10.00 H new ATOM 0 HB ILE A 54 32.942 -27.088 8.264 1.00 10.00 H new ATOM 0 HG12 ILE A 54 32.077 -24.396 7.099 1.00 10.00 H new ATOM 0 HG13 ILE A 54 30.967 -25.752 7.086 1.00 10.00 H new ATOM 0 HG21 ILE A 54 34.314 -25.150 8.804 1.00 10.00 H new ATOM 0 HG22 ILE A 54 35.165 -26.270 7.713 1.00 10.00 H new ATOM 0 HG23 ILE A 54 34.468 -24.763 7.073 1.00 10.00 H new ATOM 0 HD11 ILE A 54 30.543 -24.290 9.011 1.00 10.00 H new ATOM 0 HD12 ILE A 54 31.090 -25.892 9.559 1.00 10.00 H new ATOM 0 HD13 ILE A 54 32.217 -24.515 9.571 1.00 10.00 H new ATOM 810 N ALA A 55 34.509 -28.850 5.973 1.00 10.00 N ATOM 811 CA ALA A 55 35.672 -29.604 5.493 1.00 10.00 C ATOM 812 C ALA A 55 35.688 -29.718 3.953 1.00 10.00 C ATOM 813 O ALA A 55 36.754 -29.634 3.339 1.00 10.00 O ATOM 814 CB ALA A 55 35.696 -30.983 6.161 1.00 10.00 C ATOM 0 H ALA A 55 33.892 -29.390 6.580 1.00 10.00 H new ATOM 0 HA ALA A 55 36.576 -29.062 5.769 1.00 10.00 H new ATOM 0 HB1 ALA A 55 36.560 -31.545 5.805 1.00 10.00 H new ATOM 0 HB2 ALA A 55 35.762 -30.862 7.242 1.00 10.00 H new ATOM 0 HB3 ALA A 55 34.783 -31.524 5.911 1.00 10.00 H new ATOM 820 N GLU A 56 34.519 -29.853 3.312 1.00 10.00 N ATOM 821 CA GLU A 56 34.399 -29.873 1.846 1.00 10.00 C ATOM 822 C GLU A 56 34.632 -28.472 1.265 1.00 10.00 C ATOM 823 O GLU A 56 35.410 -28.320 0.323 1.00 10.00 O ATOM 824 CB GLU A 56 33.034 -30.426 1.402 1.00 10.00 C ATOM 825 CG GLU A 56 32.954 -31.948 1.570 1.00 10.00 C ATOM 826 CD GLU A 56 31.611 -32.493 1.046 1.00 10.00 C ATOM 827 OE1 GLU A 56 31.491 -32.738 -0.180 1.00 10.00 O ATOM 828 OE2 GLU A 56 30.668 -32.697 1.849 1.00 10.00 O ATOM 0 H GLU A 56 33.627 -29.952 3.796 1.00 10.00 H new ATOM 0 HA GLU A 56 35.169 -30.540 1.458 1.00 10.00 H new ATOM 0 HB2 GLU A 56 32.243 -29.954 1.985 1.00 10.00 H new ATOM 0 HB3 GLU A 56 32.859 -30.166 0.358 1.00 10.00 H new ATOM 0 HG2 GLU A 56 33.776 -32.420 1.033 1.00 10.00 H new ATOM 0 HG3 GLU A 56 33.070 -32.208 2.622 1.00 10.00 H new ATOM 835 N ILE A 57 34.032 -27.431 1.856 1.00 10.00 N ATOM 836 CA ILE A 57 34.221 -26.031 1.436 1.00 10.00 C ATOM 837 C ILE A 57 35.714 -25.655 1.504 1.00 10.00 C ATOM 838 O ILE A 57 36.237 -25.044 0.570 1.00 10.00 O ATOM 839 CB ILE A 57 33.327 -25.109 2.301 1.00 10.00 C ATOM 840 CG1 ILE A 57 31.834 -25.323 1.954 1.00 10.00 C ATOM 841 CG2 ILE A 57 33.686 -23.622 2.123 1.00 10.00 C ATOM 842 CD1 ILE A 57 30.863 -24.757 3.001 1.00 10.00 C ATOM 0 H ILE A 57 33.396 -27.535 2.646 1.00 10.00 H new ATOM 0 HA ILE A 57 33.913 -25.902 0.398 1.00 10.00 H new ATOM 0 HB ILE A 57 33.506 -25.378 3.342 1.00 10.00 H new ATOM 0 HG12 ILE A 57 31.625 -24.858 0.991 1.00 10.00 H new ATOM 0 HG13 ILE A 57 31.647 -26.391 1.840 1.00 10.00 H new ATOM 0 HG21 ILE A 57 33.034 -23.013 2.748 1.00 10.00 H new ATOM 0 HG22 ILE A 57 34.723 -23.461 2.416 1.00 10.00 H new ATOM 0 HG23 ILE A 57 33.555 -23.339 1.079 1.00 10.00 H new ATOM 0 HD11 ILE A 57 29.837 -24.947 2.686 1.00 10.00 H new ATOM 0 HD12 ILE A 57 31.042 -25.239 3.962 1.00 10.00 H new ATOM 0 HD13 ILE A 57 31.020 -23.683 3.099 1.00 10.00 H new