USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 317 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 13 CYS SG : rot 168:sc= 0.549! USER MOD Set 1.2: A 16 CYS SG : rot -30:sc= -0.789 USER MOD Set 1.3: A 29 CYS SG : rot -176:sc= -1.45 USER MOD Set 1.4: A 34 CYS SG : rot 145:sc= -3.08! USER MOD Set 1.5: A 38 TYR OH : rot -147:sc= 0.901 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 30 THR OG1 : rot -51:sc= -0.765 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 36.966 1.308 -0.602 1.00 0.00 N ATOM 177 CA ALA A 12 35.713 1.969 -1.063 1.00 0.00 C ATOM 178 C ALA A 12 35.894 2.447 -2.501 1.00 0.00 C ATOM 179 O ALA A 12 36.980 2.805 -2.925 1.00 0.00 O ATOM 180 CB ALA A 12 35.387 3.157 -0.164 1.00 0.00 C ATOM 0 HA ALA A 12 34.891 1.255 -1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.469 3.634 -0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 12 35.253 2.812 0.861 1.00 0.00 H new ATOM 0 HB3 ALA A 12 36.205 3.876 -0.201 1.00 0.00 H new ATOM 186 N CYS A 13 34.833 2.452 -3.255 1.00 0.00 N ATOM 187 CA CYS A 13 34.924 2.901 -4.669 1.00 0.00 C ATOM 188 C CYS A 13 34.778 4.441 -4.730 1.00 0.00 C ATOM 189 O CYS A 13 33.805 4.991 -4.256 1.00 0.00 O ATOM 190 CB CYS A 13 33.799 2.244 -5.481 1.00 0.00 C ATOM 191 SG CYS A 13 33.585 3.126 -7.044 1.00 0.00 S ATOM 0 H CYS A 13 33.903 2.163 -2.951 1.00 0.00 H new ATOM 0 HA CYS A 13 35.889 2.613 -5.085 1.00 0.00 H new ATOM 0 HB2 CYS A 13 34.038 1.198 -5.672 1.00 0.00 H new ATOM 0 HB3 CYS A 13 32.869 2.260 -4.912 1.00 0.00 H new ATOM 0 HG CYS A 13 32.826 2.428 -7.836 1.00 0.00 H new ATOM 196 N PRO A 14 35.713 5.138 -5.328 1.00 0.00 N ATOM 197 CA PRO A 14 35.639 6.624 -5.443 1.00 0.00 C ATOM 198 C PRO A 14 34.261 7.081 -5.944 1.00 0.00 C ATOM 199 O PRO A 14 33.845 8.209 -5.742 1.00 0.00 O ATOM 200 CB PRO A 14 36.720 6.962 -6.481 1.00 0.00 C ATOM 201 CG PRO A 14 37.709 5.839 -6.409 1.00 0.00 C ATOM 202 CD PRO A 14 36.942 4.606 -5.934 1.00 0.00 C ATOM 0 HA PRO A 14 35.788 7.120 -4.484 1.00 0.00 H new ATOM 0 HB2 PRO A 14 36.292 7.045 -7.480 1.00 0.00 H new ATOM 0 HB3 PRO A 14 37.194 7.918 -6.257 1.00 0.00 H new ATOM 0 HG2 PRO A 14 38.163 5.660 -7.384 1.00 0.00 H new ATOM 0 HG3 PRO A 14 38.518 6.080 -5.720 1.00 0.00 H new ATOM 0 HD2 PRO A 14 36.716 3.937 -6.764 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.523 4.033 -5.212 1.00 0.00 H new ATOM 210 N ALA A 15 33.551 6.203 -6.595 1.00 0.00 N ATOM 211 CA ALA A 15 32.195 6.560 -7.113 1.00 0.00 C ATOM 212 C ALA A 15 31.143 6.200 -6.062 1.00 0.00 C ATOM 213 O ALA A 15 30.067 6.766 -6.020 1.00 0.00 O ATOM 214 CB ALA A 15 31.929 5.764 -8.394 1.00 0.00 C ATOM 0 H ALA A 15 33.850 5.248 -6.793 1.00 0.00 H new ATOM 0 HA ALA A 15 32.146 7.628 -7.325 1.00 0.00 H new ATOM 0 HB1 ALA A 15 30.942 6.017 -8.781 1.00 0.00 H new ATOM 0 HB2 ALA A 15 32.685 6.011 -9.139 1.00 0.00 H new ATOM 0 HB3 ALA A 15 31.971 4.697 -8.175 1.00 0.00 H new ATOM 220 N CYS A 16 31.447 5.258 -5.210 1.00 0.00 N ATOM 221 CA CYS A 16 30.459 4.858 -4.162 1.00 0.00 C ATOM 222 C CYS A 16 31.165 4.125 -3.017 1.00 0.00 C ATOM 223 O CYS A 16 32.277 3.648 -3.146 1.00 0.00 O ATOM 224 CB CYS A 16 29.403 3.937 -4.775 1.00 0.00 C ATOM 225 SG CYS A 16 30.220 2.626 -5.719 1.00 0.00 S ATOM 0 H CYS A 16 32.331 4.750 -5.192 1.00 0.00 H new ATOM 0 HA CYS A 16 29.982 5.757 -3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 16 28.784 3.503 -3.990 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.740 4.508 -5.425 1.00 0.00 H new ATOM 0 HG CYS A 16 31.345 3.071 -6.195 1.00 0.00 H new ATOM 230 N HIS A 17 30.518 4.022 -1.899 1.00 0.00 N ATOM 231 CA HIS A 17 31.130 3.314 -0.739 1.00 0.00 C ATOM 232 C HIS A 17 31.096 1.812 -1.002 1.00 0.00 C ATOM 233 O HIS A 17 31.503 1.005 -0.186 1.00 0.00 O ATOM 234 CB HIS A 17 30.322 3.638 0.519 1.00 0.00 C ATOM 235 CG HIS A 17 30.497 5.092 0.858 1.00 0.00 C ATOM 236 ND1 HIS A 17 29.641 6.078 0.381 1.00 0.00 N ATOM 237 CD2 HIS A 17 31.432 5.747 1.620 1.00 0.00 C ATOM 238 CE1 HIS A 17 30.078 7.260 0.858 1.00 0.00 C ATOM 239 NE2 HIS A 17 31.164 7.111 1.616 1.00 0.00 N ATOM 0 H HIS A 17 29.585 4.398 -1.732 1.00 0.00 H new ATOM 0 HA HIS A 17 32.163 3.634 -0.601 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.268 3.415 0.356 1.00 0.00 H new ATOM 0 HB3 HIS A 17 30.655 3.016 1.350 1.00 0.00 H new ATOM 0 HD2 HIS A 17 32.251 5.275 2.143 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.607 8.210 0.652 1.00 0.00 H new ATOM 0 HE2 HIS A 17 31.689 7.844 2.093 1.00 0.00 H new ATOM 247 N ALA A 18 30.594 1.434 -2.147 1.00 0.00 N ATOM 248 CA ALA A 18 30.506 -0.014 -2.474 1.00 0.00 C ATOM 249 C ALA A 18 31.888 -0.680 -2.303 1.00 0.00 C ATOM 250 O ALA A 18 32.852 -0.272 -2.918 1.00 0.00 O ATOM 251 CB ALA A 18 30.044 -0.187 -3.914 1.00 0.00 C ATOM 0 H ALA A 18 30.242 2.065 -2.867 1.00 0.00 H new ATOM 0 HA ALA A 18 29.791 -0.484 -1.799 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.981 -1.249 -4.151 1.00 0.00 H new ATOM 0 HB2 ALA A 18 29.063 0.272 -4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.757 0.292 -4.585 1.00 0.00 H new ATOM 257 N PRO A 19 31.990 -1.705 -1.490 1.00 0.00 N ATOM 258 CA PRO A 19 33.279 -2.424 -1.268 1.00 0.00 C ATOM 259 C PRO A 19 33.977 -2.803 -2.581 1.00 0.00 C ATOM 260 O PRO A 19 33.385 -2.798 -3.655 1.00 0.00 O ATOM 261 CB PRO A 19 32.875 -3.689 -0.488 1.00 0.00 C ATOM 262 CG PRO A 19 31.576 -3.355 0.176 1.00 0.00 C ATOM 263 CD PRO A 19 30.903 -2.287 -0.685 1.00 0.00 C ATOM 0 HA PRO A 19 33.995 -1.798 -0.736 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.765 -4.543 -1.156 1.00 0.00 H new ATOM 0 HB3 PRO A 19 33.634 -3.955 0.248 1.00 0.00 H new ATOM 0 HG2 PRO A 19 30.945 -4.240 0.258 1.00 0.00 H new ATOM 0 HG3 PRO A 19 31.743 -2.987 1.188 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.131 -2.721 -1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.420 -1.529 -0.068 1.00 0.00 H new ATOM 271 N LEU A 20 35.242 -3.122 -2.499 1.00 0.00 N ATOM 272 CA LEU A 20 36.018 -3.498 -3.722 1.00 0.00 C ATOM 273 C LEU A 20 36.392 -4.970 -3.665 1.00 0.00 C ATOM 274 O LEU A 20 36.761 -5.497 -2.628 1.00 0.00 O ATOM 275 CB LEU A 20 37.288 -2.654 -3.790 1.00 0.00 C ATOM 276 CG LEU A 20 36.909 -1.171 -3.755 1.00 0.00 C ATOM 277 CD1 LEU A 20 38.180 -0.319 -3.785 1.00 0.00 C ATOM 278 CD2 LEU A 20 36.027 -0.829 -4.969 1.00 0.00 C ATOM 0 H LEU A 20 35.777 -3.139 -1.631 1.00 0.00 H new ATOM 0 HA LEU A 20 35.407 -3.319 -4.607 1.00 0.00 H new ATOM 0 HB2 LEU A 20 37.944 -2.894 -2.953 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.840 -2.879 -4.702 1.00 0.00 H new ATOM 0 HG LEU A 20 36.354 -0.962 -2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.911 0.737 -3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.798 -0.557 -2.919 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.738 -0.530 -4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.760 0.227 -4.939 1.00 0.00 H new ATOM 0 HD22 LEU A 20 36.575 -1.039 -5.888 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.120 -1.433 -4.942 1.00 0.00 H new ATOM 290 N GLU A 21 36.293 -5.637 -4.780 1.00 0.00 N ATOM 291 CA GLU A 21 36.634 -7.088 -4.838 1.00 0.00 C ATOM 292 C GLU A 21 37.871 -7.274 -5.716 1.00 0.00 C ATOM 293 O GLU A 21 37.907 -6.878 -6.872 1.00 0.00 O ATOM 294 CB GLU A 21 35.459 -7.856 -5.437 1.00 0.00 C ATOM 295 CG GLU A 21 35.783 -9.348 -5.444 1.00 0.00 C ATOM 296 CD GLU A 21 34.582 -10.134 -5.966 1.00 0.00 C ATOM 297 OE1 GLU A 21 33.510 -9.559 -6.047 1.00 0.00 O ATOM 298 OE2 GLU A 21 34.756 -11.302 -6.278 1.00 0.00 O ATOM 0 H GLU A 21 35.986 -5.235 -5.666 1.00 0.00 H new ATOM 0 HA GLU A 21 36.838 -7.464 -3.835 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.555 -7.671 -4.857 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.263 -7.510 -6.452 1.00 0.00 H new ATOM 0 HG2 GLU A 21 36.654 -9.538 -6.071 1.00 0.00 H new ATOM 0 HG3 GLU A 21 36.037 -9.679 -4.437 1.00 0.00 H new ATOM 305 N GLU A 22 38.891 -7.862 -5.162 1.00 0.00 N ATOM 306 CA GLU A 22 40.148 -8.075 -5.928 1.00 0.00 C ATOM 307 C GLU A 22 39.985 -9.252 -6.878 1.00 0.00 C ATOM 308 O GLU A 22 39.680 -10.362 -6.473 1.00 0.00 O ATOM 309 CB GLU A 22 41.297 -8.363 -4.961 1.00 0.00 C ATOM 310 CG GLU A 22 42.598 -8.522 -5.749 1.00 0.00 C ATOM 311 CD GLU A 22 43.767 -8.713 -4.783 1.00 0.00 C ATOM 312 OE1 GLU A 22 43.939 -7.871 -3.916 1.00 0.00 O ATOM 313 OE2 GLU A 22 44.475 -9.696 -4.928 1.00 0.00 O ATOM 0 H GLU A 22 38.908 -8.207 -4.202 1.00 0.00 H new ATOM 0 HA GLU A 22 40.369 -7.175 -6.503 1.00 0.00 H new ATOM 0 HB2 GLU A 22 41.393 -7.551 -4.241 1.00 0.00 H new ATOM 0 HB3 GLU A 22 41.090 -9.270 -4.393 1.00 0.00 H new ATOM 0 HG2 GLU A 22 42.525 -9.378 -6.420 1.00 0.00 H new ATOM 0 HG3 GLU A 22 42.768 -7.643 -6.370 1.00 0.00 H new ATOM 320 N ARG A 23 40.191 -9.016 -8.147 1.00 0.00 N ATOM 321 CA ARG A 23 40.060 -10.110 -9.151 1.00 0.00 C ATOM 322 C ARG A 23 41.326 -10.161 -10.006 1.00 0.00 C ATOM 323 O ARG A 23 41.658 -9.225 -10.714 1.00 0.00 O ATOM 324 CB ARG A 23 38.848 -9.839 -10.046 1.00 0.00 C ATOM 325 CG ARG A 23 38.530 -11.088 -10.883 1.00 0.00 C ATOM 326 CD ARG A 23 37.608 -12.025 -10.091 1.00 0.00 C ATOM 327 NE ARG A 23 37.364 -13.264 -10.872 1.00 0.00 N ATOM 328 CZ ARG A 23 36.531 -14.163 -10.430 1.00 0.00 C ATOM 329 NH1 ARG A 23 35.901 -13.975 -9.302 1.00 0.00 N ATOM 330 NH2 ARG A 23 36.330 -15.249 -11.116 1.00 0.00 N ATOM 0 H ARG A 23 40.446 -8.107 -8.532 1.00 0.00 H new ATOM 0 HA ARG A 23 39.925 -11.063 -8.640 1.00 0.00 H new ATOM 0 HB2 ARG A 23 37.986 -9.570 -9.435 1.00 0.00 H new ATOM 0 HB3 ARG A 23 39.051 -8.992 -10.702 1.00 0.00 H new ATOM 0 HG2 ARG A 23 38.052 -10.798 -11.818 1.00 0.00 H new ATOM 0 HG3 ARG A 23 39.453 -11.606 -11.144 1.00 0.00 H new ATOM 0 HD2 ARG A 23 38.062 -12.272 -9.131 1.00 0.00 H new ATOM 0 HD3 ARG A 23 36.663 -11.526 -9.878 1.00 0.00 H new ATOM 0 HE ARG A 23 37.850 -13.412 -11.757 1.00 0.00 H new ATOM 0 HH11 ARG A 23 36.060 -13.123 -8.765 1.00 0.00 H new ATOM 0 HH12 ARG A 23 35.249 -14.680 -8.958 1.00 0.00 H new ATOM 0 HH21 ARG A 23 36.824 -15.395 -11.997 1.00 0.00 H new ATOM 0 HH22 ARG A 23 35.679 -15.955 -10.774 1.00 0.00 H new ATOM 344 N ASP A 24 42.030 -11.255 -9.934 1.00 0.00 N ATOM 345 CA ASP A 24 43.282 -11.409 -10.728 1.00 0.00 C ATOM 346 C ASP A 24 44.206 -10.219 -10.491 1.00 0.00 C ATOM 347 O ASP A 24 44.776 -10.059 -9.428 1.00 0.00 O ATOM 348 CB ASP A 24 42.935 -11.498 -12.215 1.00 0.00 C ATOM 349 CG ASP A 24 44.218 -11.688 -13.026 1.00 0.00 C ATOM 350 OD1 ASP A 24 45.284 -11.619 -12.435 1.00 0.00 O ATOM 351 OD2 ASP A 24 44.116 -11.894 -14.223 1.00 0.00 O ATOM 0 H ASP A 24 41.790 -12.058 -9.353 1.00 0.00 H new ATOM 0 HA ASP A 24 43.791 -12.320 -10.414 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.254 -12.330 -12.391 1.00 0.00 H new ATOM 0 HB3 ASP A 24 42.421 -10.592 -12.535 1.00 0.00 H new ATOM 356 N ALA A 25 44.361 -9.383 -11.480 1.00 0.00 N ATOM 357 CA ALA A 25 45.251 -8.190 -11.344 1.00 0.00 C ATOM 358 C ALA A 25 44.401 -6.929 -11.473 1.00 0.00 C ATOM 359 O ALA A 25 44.877 -5.886 -11.871 1.00 0.00 O ATOM 360 CB ALA A 25 46.300 -8.226 -12.456 1.00 0.00 C ATOM 0 H ALA A 25 43.905 -9.475 -12.388 1.00 0.00 H new ATOM 0 HA ALA A 25 45.751 -8.195 -10.376 1.00 0.00 H new ATOM 0 HB1 ALA A 25 46.955 -7.360 -12.366 1.00 0.00 H new ATOM 0 HB2 ALA A 25 46.891 -9.138 -12.370 1.00 0.00 H new ATOM 0 HB3 ALA A 25 45.803 -8.206 -13.426 1.00 0.00 H new ATOM 366 N GLU A 26 43.136 -7.011 -11.143 1.00 0.00 N ATOM 367 CA GLU A 26 42.259 -5.803 -11.254 1.00 0.00 C ATOM 368 C GLU A 26 41.282 -5.764 -10.079 1.00 0.00 C ATOM 369 O GLU A 26 41.042 -6.767 -9.415 1.00 0.00 O ATOM 370 CB GLU A 26 41.470 -5.854 -12.557 1.00 0.00 C ATOM 371 CG GLU A 26 42.441 -6.019 -13.725 1.00 0.00 C ATOM 372 CD GLU A 26 41.669 -5.971 -15.044 1.00 0.00 C ATOM 373 OE1 GLU A 26 40.477 -5.719 -15.003 1.00 0.00 O ATOM 374 OE2 GLU A 26 42.286 -6.182 -16.077 1.00 0.00 O ATOM 0 H GLU A 26 42.675 -7.855 -10.804 1.00 0.00 H new ATOM 0 HA GLU A 26 42.884 -4.910 -11.241 1.00 0.00 H new ATOM 0 HB2 GLU A 26 40.763 -6.683 -12.536 1.00 0.00 H new ATOM 0 HB3 GLU A 26 40.887 -4.941 -12.679 1.00 0.00 H new ATOM 0 HG2 GLU A 26 43.191 -5.229 -13.702 1.00 0.00 H new ATOM 0 HG3 GLU A 26 42.973 -6.966 -13.638 1.00 0.00 H new ATOM 381 N LEU A 27 40.718 -4.614 -9.819 1.00 0.00 N ATOM 382 CA LEU A 27 39.748 -4.480 -8.684 1.00 0.00 C ATOM 383 C LEU A 27 38.353 -4.236 -9.240 1.00 0.00 C ATOM 384 O LEU A 27 38.150 -3.379 -10.089 1.00 0.00 O ATOM 385 CB LEU A 27 40.155 -3.297 -7.809 1.00 0.00 C ATOM 386 CG LEU A 27 41.609 -3.471 -7.365 1.00 0.00 C ATOM 387 CD1 LEU A 27 42.014 -2.290 -6.482 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.762 -4.781 -6.579 1.00 0.00 C ATOM 0 H LEU A 27 40.886 -3.756 -10.344 1.00 0.00 H new ATOM 0 HA LEU A 27 39.751 -5.394 -8.090 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.041 -2.365 -8.362 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.502 -3.233 -6.938 1.00 0.00 H new ATOM 0 HG LEU A 27 42.253 -3.507 -8.244 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.050 -2.412 -6.164 1.00 0.00 H new ATOM 0 HD12 LEU A 27 41.914 -1.363 -7.046 1.00 0.00 H new ATOM 0 HD13 LEU A 27 41.368 -2.253 -5.605 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.799 -4.898 -6.266 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.118 -4.755 -5.700 1.00 0.00 H new ATOM 0 HD23 LEU A 27 41.477 -5.621 -7.213 1.00 0.00 H new ATOM 400 N ILE A 28 37.392 -4.992 -8.772 1.00 0.00 N ATOM 401 CA ILE A 28 35.990 -4.842 -9.265 1.00 0.00 C ATOM 402 C ILE A 28 35.123 -4.220 -8.175 1.00 0.00 C ATOM 403 O ILE A 28 35.119 -4.652 -7.026 1.00 0.00 O ATOM 404 CB ILE A 28 35.437 -6.216 -9.637 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.421 -6.910 -10.590 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.086 -6.050 -10.331 1.00 0.00 C ATOM 407 CD1 ILE A 28 36.740 -6.004 -11.789 1.00 0.00 C ATOM 0 H ILE A 28 37.521 -5.713 -8.063 1.00 0.00 H new ATOM 0 HA ILE A 28 35.981 -4.194 -10.141 1.00 0.00 H new ATOM 0 HB ILE A 28 35.309 -6.818 -8.738 1.00 0.00 H new ATOM 0 HG12 ILE A 28 37.340 -7.155 -10.058 1.00 0.00 H new ATOM 0 HG13 ILE A 28 35.995 -7.850 -10.940 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.691 -7.030 -10.597 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.390 -5.549 -9.658 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.212 -5.452 -11.234 1.00 0.00 H new ATOM 0 HD11 ILE A 28 37.439 -6.512 -12.453 1.00 0.00 H new ATOM 0 HD12 ILE A 28 35.821 -5.781 -12.331 1.00 0.00 H new ATOM 0 HD13 ILE A 28 37.187 -5.075 -11.434 1.00 0.00 H new ATOM 419 N CYS A 29 34.397 -3.195 -8.528 1.00 0.00 N ATOM 420 CA CYS A 29 33.527 -2.512 -7.535 1.00 0.00 C ATOM 421 C CYS A 29 32.339 -3.409 -7.188 1.00 0.00 C ATOM 422 O CYS A 29 31.670 -3.945 -8.054 1.00 0.00 O ATOM 423 CB CYS A 29 33.025 -1.196 -8.133 1.00 0.00 C ATOM 424 SG CYS A 29 32.175 -0.241 -6.856 1.00 0.00 S ATOM 0 H CYS A 29 34.370 -2.800 -9.468 1.00 0.00 H new ATOM 0 HA CYS A 29 34.095 -2.309 -6.627 1.00 0.00 H new ATOM 0 HB2 CYS A 29 33.862 -0.624 -8.534 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.348 -1.396 -8.964 1.00 0.00 H new ATOM 0 HG CYS A 29 31.671 0.835 -7.382 1.00 0.00 H new ATOM 429 N THR A 30 32.068 -3.573 -5.925 1.00 0.00 N ATOM 430 CA THR A 30 30.921 -4.432 -5.513 1.00 0.00 C ATOM 431 C THR A 30 29.615 -3.641 -5.656 1.00 0.00 C ATOM 432 O THR A 30 28.541 -4.114 -5.335 1.00 0.00 O ATOM 433 CB THR A 30 31.120 -4.845 -4.050 1.00 0.00 C ATOM 434 OG1 THR A 30 31.233 -3.677 -3.242 1.00 0.00 O ATOM 435 CG2 THR A 30 32.399 -5.677 -3.932 1.00 0.00 C ATOM 0 H THR A 30 32.591 -3.150 -5.158 1.00 0.00 H new ATOM 0 HA THR A 30 30.870 -5.319 -6.144 1.00 0.00 H new ATOM 0 HB THR A 30 30.268 -5.437 -3.714 1.00 0.00 H new ATOM 0 HG1 THR A 30 31.902 -3.075 -3.629 1.00 0.00 H new ATOM 0 HG21 THR A 30 32.546 -5.974 -2.893 1.00 0.00 H new ATOM 0 HG22 THR A 30 32.313 -6.567 -4.555 1.00 0.00 H new ATOM 0 HG23 THR A 30 33.251 -5.084 -4.264 1.00 0.00 H new ATOM 443 N GLY A 31 29.707 -2.434 -6.141 1.00 0.00 N ATOM 444 CA GLY A 31 28.482 -1.598 -6.312 1.00 0.00 C ATOM 445 C GLY A 31 27.599 -2.182 -7.414 1.00 0.00 C ATOM 446 O GLY A 31 28.063 -2.530 -8.484 1.00 0.00 O ATOM 0 H GLY A 31 30.579 -1.988 -6.427 1.00 0.00 H new ATOM 0 HA2 GLY A 31 27.927 -1.555 -5.375 1.00 0.00 H new ATOM 0 HA3 GLY A 31 28.762 -0.575 -6.563 1.00 0.00 H new ATOM 450 N GLN A 32 26.329 -2.291 -7.152 1.00 0.00 N ATOM 451 CA GLN A 32 25.387 -2.850 -8.168 1.00 0.00 C ATOM 452 C GLN A 32 25.290 -1.905 -9.366 1.00 0.00 C ATOM 453 O GLN A 32 25.358 -2.316 -10.509 1.00 0.00 O ATOM 454 CB GLN A 32 24.005 -2.993 -7.533 1.00 0.00 C ATOM 455 CG GLN A 32 24.033 -4.108 -6.490 1.00 0.00 C ATOM 456 CD GLN A 32 22.670 -4.207 -5.801 1.00 0.00 C ATOM 457 OE1 GLN A 32 22.253 -3.300 -5.112 1.00 0.00 O ATOM 458 NE2 GLN A 32 21.951 -5.286 -5.965 1.00 0.00 N ATOM 0 H GLN A 32 25.896 -2.015 -6.271 1.00 0.00 H new ATOM 0 HA GLN A 32 25.752 -3.820 -8.505 1.00 0.00 H new ATOM 0 HB2 GLN A 32 23.709 -2.053 -7.067 1.00 0.00 H new ATOM 0 HB3 GLN A 32 23.263 -3.217 -8.299 1.00 0.00 H new ATOM 0 HG2 GLN A 32 24.280 -5.057 -6.965 1.00 0.00 H new ATOM 0 HG3 GLN A 32 24.810 -3.909 -5.752 1.00 0.00 H new ATOM 0 HE21 GLN A 32 22.301 -6.049 -6.544 1.00 0.00 H new ATOM 0 HE22 GLN A 32 21.040 -5.365 -5.514 1.00 0.00 H new ATOM 467 N ASP A 33 25.132 -0.634 -9.112 1.00 0.00 N ATOM 468 CA ASP A 33 25.030 0.346 -10.236 1.00 0.00 C ATOM 469 C ASP A 33 26.432 0.767 -10.671 1.00 0.00 C ATOM 470 O ASP A 33 26.613 1.486 -11.634 1.00 0.00 O ATOM 471 CB ASP A 33 24.257 1.576 -9.761 1.00 0.00 C ATOM 472 CG ASP A 33 22.797 1.194 -9.504 1.00 0.00 C ATOM 473 OD1 ASP A 33 22.393 0.137 -9.955 1.00 0.00 O ATOM 474 OD2 ASP A 33 22.104 1.970 -8.863 1.00 0.00 O ATOM 0 H ASP A 33 25.069 -0.231 -8.177 1.00 0.00 H new ATOM 0 HA ASP A 33 24.510 -0.113 -11.077 1.00 0.00 H new ATOM 0 HB2 ASP A 33 24.706 1.972 -8.850 1.00 0.00 H new ATOM 0 HB3 ASP A 33 24.311 2.365 -10.511 1.00 0.00 H new ATOM 479 N CYS A 34 27.434 0.316 -9.963 1.00 0.00 N ATOM 480 CA CYS A 34 28.837 0.679 -10.329 1.00 0.00 C ATOM 481 C CYS A 34 29.441 -0.432 -11.200 1.00 0.00 C ATOM 482 O CYS A 34 29.689 -0.260 -12.378 1.00 0.00 O ATOM 483 CB CYS A 34 29.666 0.849 -9.042 1.00 0.00 C ATOM 484 SG CYS A 34 30.880 2.165 -9.279 1.00 0.00 S ATOM 0 H CYS A 34 27.342 -0.288 -9.146 1.00 0.00 H new ATOM 0 HA CYS A 34 28.845 1.614 -10.889 1.00 0.00 H new ATOM 0 HB2 CYS A 34 29.012 1.090 -8.204 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.170 -0.085 -8.795 1.00 0.00 H new ATOM 0 HG CYS A 34 31.046 2.809 -8.162 1.00 0.00 H new ATOM 489 N GLY A 35 29.679 -1.569 -10.608 1.00 0.00 N ATOM 490 CA GLY A 35 30.279 -2.706 -11.366 1.00 0.00 C ATOM 491 C GLY A 35 31.519 -2.220 -12.118 1.00 0.00 C ATOM 492 O GLY A 35 31.971 -2.831 -13.066 1.00 0.00 O ATOM 0 H GLY A 35 29.483 -1.762 -9.626 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.548 -3.511 -10.682 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.551 -3.113 -12.068 1.00 0.00 H new ATOM 496 N LEU A 36 32.062 -1.110 -11.707 1.00 0.00 N ATOM 497 CA LEU A 36 33.269 -0.563 -12.398 1.00 0.00 C ATOM 498 C LEU A 36 34.492 -1.400 -12.053 1.00 0.00 C ATOM 499 O LEU A 36 34.580 -2.002 -10.984 1.00 0.00 O ATOM 500 CB LEU A 36 33.498 0.880 -11.953 1.00 0.00 C ATOM 501 CG LEU A 36 32.258 1.719 -12.281 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.468 3.154 -11.786 1.00 0.00 C ATOM 503 CD2 LEU A 36 32.012 1.725 -13.802 1.00 0.00 C ATOM 0 H LEU A 36 31.724 -0.554 -10.921 1.00 0.00 H new ATOM 0 HA LEU A 36 33.108 -0.595 -13.476 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.700 0.914 -10.882 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.373 1.292 -12.456 1.00 0.00 H new ATOM 0 HG LEU A 36 31.390 1.285 -11.784 1.00 0.00 H new ATOM 0 HD11 LEU A 36 31.587 3.752 -12.019 1.00 0.00 H new ATOM 0 HD12 LEU A 36 32.628 3.147 -10.708 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.339 3.585 -12.279 1.00 0.00 H new ATOM 0 HD21 LEU A 36 31.129 2.324 -14.025 1.00 0.00 H new ATOM 0 HD22 LEU A 36 32.877 2.152 -14.309 1.00 0.00 H new ATOM 0 HD23 LEU A 36 31.855 0.704 -14.149 1.00 0.00 H new ATOM 515 N ALA A 37 35.438 -1.450 -12.958 1.00 0.00 N ATOM 516 CA ALA A 37 36.676 -2.249 -12.718 1.00 0.00 C ATOM 517 C ALA A 37 37.890 -1.339 -12.829 1.00 0.00 C ATOM 518 O ALA A 37 38.044 -0.581 -13.783 1.00 0.00 O ATOM 519 CB ALA A 37 36.770 -3.361 -13.759 1.00 0.00 C ATOM 0 H ALA A 37 35.404 -0.969 -13.857 1.00 0.00 H new ATOM 0 HA ALA A 37 36.643 -2.689 -11.721 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.673 -3.946 -13.586 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.897 -4.009 -13.679 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.807 -2.923 -14.757 1.00 0.00 H new ATOM 525 N TYR A 38 38.754 -1.408 -11.848 1.00 0.00 N ATOM 526 CA TYR A 38 39.984 -0.558 -11.856 1.00 0.00 C ATOM 527 C TYR A 38 41.224 -1.448 -12.067 1.00 0.00 C ATOM 528 O TYR A 38 41.417 -2.424 -11.352 1.00 0.00 O ATOM 529 CB TYR A 38 40.115 0.166 -10.522 1.00 0.00 C ATOM 530 CG TYR A 38 38.802 0.832 -10.205 1.00 0.00 C ATOM 531 CD1 TYR A 38 38.462 2.039 -10.829 1.00 0.00 C ATOM 532 CD2 TYR A 38 37.929 0.248 -9.283 1.00 0.00 C ATOM 533 CE1 TYR A 38 37.241 2.658 -10.536 1.00 0.00 C ATOM 534 CE2 TYR A 38 36.707 0.866 -8.991 1.00 0.00 C ATOM 535 CZ TYR A 38 36.367 2.076 -9.613 1.00 0.00 C ATOM 536 OH TYR A 38 35.165 2.685 -9.321 1.00 0.00 O ATOM 0 H TYR A 38 38.660 -2.020 -11.037 1.00 0.00 H new ATOM 0 HA TYR A 38 39.910 0.170 -12.664 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.382 -0.538 -9.734 1.00 0.00 H new ATOM 0 HB3 TYR A 38 40.913 0.907 -10.571 1.00 0.00 H new ATOM 0 HD1 TYR A 38 39.141 2.492 -11.536 1.00 0.00 H new ATOM 0 HD2 TYR A 38 38.197 -0.678 -8.797 1.00 0.00 H new ATOM 0 HE1 TYR A 38 36.974 3.585 -11.023 1.00 0.00 H new ATOM 0 HE2 TYR A 38 36.026 0.411 -8.287 1.00 0.00 H new ATOM 0 HH TYR A 38 34.935 2.521 -8.383 1.00 0.00 H new ATOM 546 N PRO A 39 42.060 -1.133 -13.035 1.00 0.00 N ATOM 547 CA PRO A 39 43.292 -1.916 -13.326 1.00 0.00 C ATOM 548 C PRO A 39 44.427 -1.600 -12.352 1.00 0.00 C ATOM 549 O PRO A 39 44.426 -0.583 -11.682 1.00 0.00 O ATOM 550 CB PRO A 39 43.659 -1.488 -14.752 1.00 0.00 C ATOM 551 CG PRO A 39 43.166 -0.082 -14.866 1.00 0.00 C ATOM 552 CD PRO A 39 41.930 0.009 -13.967 1.00 0.00 C ATOM 0 HA PRO A 39 43.129 -2.989 -13.223 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.735 -1.545 -14.918 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.188 -2.134 -15.493 1.00 0.00 H new ATOM 0 HG2 PRO A 39 43.931 0.626 -14.549 1.00 0.00 H new ATOM 0 HG3 PRO A 39 42.915 0.161 -15.899 1.00 0.00 H new ATOM 0 HD2 PRO A 39 41.900 0.957 -13.430 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.011 -0.057 -14.549 1.00 0.00 H new ATOM 560 N VAL A 40 45.397 -2.471 -12.273 1.00 0.00 N ATOM 561 CA VAL A 40 46.549 -2.245 -11.347 1.00 0.00 C ATOM 562 C VAL A 40 47.806 -1.966 -12.160 1.00 0.00 C ATOM 563 O VAL A 40 48.124 -2.673 -13.098 1.00 0.00 O ATOM 564 CB VAL A 40 46.760 -3.487 -10.480 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.074 -3.354 -9.703 1.00 0.00 C ATOM 566 CG2 VAL A 40 45.594 -3.612 -9.500 1.00 0.00 C ATOM 0 H VAL A 40 45.443 -3.335 -12.813 1.00 0.00 H new ATOM 0 HA VAL A 40 46.338 -1.390 -10.705 1.00 0.00 H new ATOM 0 HB VAL A 40 46.807 -4.374 -11.111 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.223 -4.240 -9.086 1.00 0.00 H new ATOM 0 HG12 VAL A 40 48.903 -3.257 -10.404 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.032 -2.471 -9.066 1.00 0.00 H new ATOM 0 HG21 VAL A 40 45.735 -4.495 -8.877 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.553 -2.725 -8.868 1.00 0.00 H new ATOM 0 HG23 VAL A 40 44.661 -3.705 -10.055 1.00 0.00 H new ATOM 576 N ARG A 41 48.520 -0.933 -11.807 1.00 0.00 N ATOM 577 CA ARG A 41 49.768 -0.582 -12.554 1.00 0.00 C ATOM 578 C ARG A 41 50.994 -1.000 -11.740 1.00 0.00 C ATOM 579 O ARG A 41 51.374 -0.364 -10.777 1.00 0.00 O ATOM 580 CB ARG A 41 49.795 0.925 -12.796 1.00 0.00 C ATOM 581 CG ARG A 41 48.661 1.300 -13.753 1.00 0.00 C ATOM 582 CD ARG A 41 48.619 2.820 -13.937 1.00 0.00 C ATOM 583 NE ARG A 41 49.875 3.275 -14.599 1.00 0.00 N ATOM 584 CZ ARG A 41 50.126 4.549 -14.738 1.00 0.00 C ATOM 585 NH1 ARG A 41 49.278 5.437 -14.301 1.00 0.00 N ATOM 586 NH2 ARG A 41 51.230 4.933 -15.317 1.00 0.00 N ATOM 0 H ARG A 41 48.294 -0.312 -11.030 1.00 0.00 H new ATOM 0 HA ARG A 41 49.784 -1.107 -13.509 1.00 0.00 H new ATOM 0 HB2 ARG A 41 49.683 1.459 -11.853 1.00 0.00 H new ATOM 0 HB3 ARG A 41 50.756 1.221 -13.217 1.00 0.00 H new ATOM 0 HG2 ARG A 41 48.809 0.812 -14.716 1.00 0.00 H new ATOM 0 HG3 ARG A 41 47.708 0.946 -13.359 1.00 0.00 H new ATOM 0 HD2 ARG A 41 47.755 3.100 -14.540 1.00 0.00 H new ATOM 0 HD3 ARG A 41 48.506 3.311 -12.970 1.00 0.00 H new ATOM 0 HE ARG A 41 50.543 2.586 -14.946 1.00 0.00 H new ATOM 0 HH11 ARG A 41 48.414 5.138 -13.848 1.00 0.00 H new ATOM 0 HH12 ARG A 41 49.478 6.431 -14.412 1.00 0.00 H new ATOM 0 HH21 ARG A 41 51.894 4.239 -15.660 1.00 0.00 H new ATOM 0 HH22 ARG A 41 51.429 5.927 -15.427 1.00 0.00 H new ATOM 600 N ASP A 42 51.616 -2.071 -12.138 1.00 0.00 N ATOM 601 CA ASP A 42 52.829 -2.558 -11.422 1.00 0.00 C ATOM 602 C ASP A 42 52.544 -2.707 -9.931 1.00 0.00 C ATOM 603 O ASP A 42 53.364 -2.394 -9.084 1.00 0.00 O ATOM 604 CB ASP A 42 53.978 -1.573 -11.651 1.00 0.00 C ATOM 605 CG ASP A 42 55.293 -2.208 -11.194 1.00 0.00 C ATOM 606 OD1 ASP A 42 55.326 -3.421 -11.059 1.00 0.00 O ATOM 607 OD2 ASP A 42 56.243 -1.474 -10.987 1.00 0.00 O ATOM 0 H ASP A 42 51.334 -2.638 -12.938 1.00 0.00 H new ATOM 0 HA ASP A 42 53.109 -3.537 -11.812 1.00 0.00 H new ATOM 0 HB2 ASP A 42 54.038 -1.307 -12.706 1.00 0.00 H new ATOM 0 HB3 ASP A 42 53.796 -0.651 -11.099 1.00 0.00 H new ATOM 612 N GLY A 43 51.382 -3.185 -9.603 1.00 0.00 N ATOM 613 CA GLY A 43 51.024 -3.366 -8.166 1.00 0.00 C ATOM 614 C GLY A 43 50.450 -2.067 -7.612 1.00 0.00 C ATOM 615 O GLY A 43 50.220 -1.936 -6.430 1.00 0.00 O ATOM 0 H GLY A 43 50.659 -3.461 -10.267 1.00 0.00 H new ATOM 0 HA2 GLY A 43 50.296 -4.170 -8.061 1.00 0.00 H new ATOM 0 HA3 GLY A 43 51.906 -3.658 -7.596 1.00 0.00 H new ATOM 619 N ILE A 44 50.220 -1.097 -8.462 1.00 0.00 N ATOM 620 CA ILE A 44 49.653 0.204 -7.996 1.00 0.00 C ATOM 621 C ILE A 44 48.224 0.370 -8.532 1.00 0.00 C ATOM 622 O ILE A 44 48.025 0.724 -9.683 1.00 0.00 O ATOM 623 CB ILE A 44 50.520 1.353 -8.511 1.00 0.00 C ATOM 624 CG1 ILE A 44 51.983 1.076 -8.140 1.00 0.00 C ATOM 625 CG2 ILE A 44 50.062 2.660 -7.858 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.118 0.800 -6.630 1.00 0.00 C ATOM 0 H ILE A 44 50.402 -1.152 -9.464 1.00 0.00 H new ATOM 0 HA ILE A 44 49.636 0.216 -6.906 1.00 0.00 H new ATOM 0 HB ILE A 44 50.426 1.438 -9.594 1.00 0.00 H new ATOM 0 HG12 ILE A 44 52.351 0.220 -8.706 1.00 0.00 H new ATOM 0 HG13 ILE A 44 52.601 1.930 -8.416 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.677 3.483 -8.222 1.00 0.00 H new ATOM 0 HG22 ILE A 44 49.018 2.847 -8.111 1.00 0.00 H new ATOM 0 HG23 ILE A 44 50.164 2.581 -6.776 1.00 0.00 H new ATOM 0 HD11 ILE A 44 53.163 0.606 -6.388 1.00 0.00 H new ATOM 0 HD12 ILE A 44 51.770 1.668 -6.069 1.00 0.00 H new ATOM 0 HD13 ILE A 44 51.516 -0.069 -6.364 1.00 0.00 H new ATOM 638 N PRO A 45 47.234 0.105 -7.706 1.00 0.00 N ATOM 639 CA PRO A 45 45.804 0.248 -8.090 1.00 0.00 C ATOM 640 C PRO A 45 45.493 1.642 -8.631 1.00 0.00 C ATOM 641 O PRO A 45 45.977 2.643 -8.135 1.00 0.00 O ATOM 642 CB PRO A 45 45.038 -0.010 -6.778 1.00 0.00 C ATOM 643 CG PRO A 45 45.966 -0.814 -5.931 1.00 0.00 C ATOM 644 CD PRO A 45 47.371 -0.375 -6.316 1.00 0.00 C ATOM 0 HA PRO A 45 45.528 -0.439 -8.890 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.770 0.926 -6.288 1.00 0.00 H new ATOM 0 HB3 PRO A 45 44.109 -0.549 -6.964 1.00 0.00 H new ATOM 0 HG2 PRO A 45 45.779 -0.638 -4.872 1.00 0.00 H new ATOM 0 HG3 PRO A 45 45.829 -1.881 -6.106 1.00 0.00 H new ATOM 0 HD2 PRO A 45 47.736 0.413 -5.657 1.00 0.00 H new ATOM 0 HD3 PRO A 45 48.079 -1.201 -6.248 1.00 0.00 H new ATOM 652 N VAL A 46 44.691 1.719 -9.655 1.00 0.00 N ATOM 653 CA VAL A 46 44.349 3.045 -10.241 1.00 0.00 C ATOM 654 C VAL A 46 43.009 3.520 -9.683 1.00 0.00 C ATOM 655 O VAL A 46 41.986 2.876 -9.836 1.00 0.00 O ATOM 656 CB VAL A 46 44.254 2.917 -11.760 1.00 0.00 C ATOM 657 CG1 VAL A 46 43.931 4.283 -12.367 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.594 2.416 -12.304 1.00 0.00 C ATOM 0 H VAL A 46 44.256 0.918 -10.113 1.00 0.00 H new ATOM 0 HA VAL A 46 45.123 3.768 -9.984 1.00 0.00 H new ATOM 0 HB VAL A 46 43.465 2.212 -12.023 1.00 0.00 H new ATOM 0 HG11 VAL A 46 43.863 4.193 -13.451 1.00 0.00 H new ATOM 0 HG12 VAL A 46 42.980 4.641 -11.972 1.00 0.00 H new ATOM 0 HG13 VAL A 46 44.719 4.991 -12.111 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.534 2.322 -13.388 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.380 3.125 -12.044 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.823 1.444 -11.868 1.00 0.00 H new ATOM 668 N LEU A 47 43.012 4.653 -9.042 1.00 0.00 N ATOM 669 CA LEU A 47 41.753 5.212 -8.463 1.00 0.00 C ATOM 670 C LEU A 47 41.260 6.346 -9.358 1.00 0.00 C ATOM 671 O LEU A 47 40.711 7.327 -8.895 1.00 0.00 O ATOM 672 CB LEU A 47 42.048 5.748 -7.062 1.00 0.00 C ATOM 673 CG LEU A 47 42.664 4.629 -6.213 1.00 0.00 C ATOM 674 CD1 LEU A 47 42.994 5.167 -4.818 1.00 0.00 C ATOM 675 CD2 LEU A 47 41.672 3.455 -6.097 1.00 0.00 C ATOM 0 H LEU A 47 43.842 5.226 -8.891 1.00 0.00 H new ATOM 0 HA LEU A 47 40.987 4.439 -8.401 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.732 6.595 -7.120 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.131 6.110 -6.598 1.00 0.00 H new ATOM 0 HG LEU A 47 43.579 4.277 -6.690 1.00 0.00 H new ATOM 0 HD11 LEU A 47 43.432 4.371 -4.215 1.00 0.00 H new ATOM 0 HD12 LEU A 47 43.704 5.990 -4.904 1.00 0.00 H new ATOM 0 HD13 LEU A 47 42.081 5.524 -4.340 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.115 2.663 -5.493 1.00 0.00 H new ATOM 0 HD22 LEU A 47 40.753 3.801 -5.625 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.446 3.070 -7.091 1.00 0.00 H new ATOM 687 N LEU A 48 41.460 6.219 -10.646 1.00 0.00 N ATOM 688 CA LEU A 48 41.011 7.284 -11.598 1.00 0.00 C ATOM 689 C LEU A 48 39.822 6.775 -12.417 1.00 0.00 C ATOM 690 O LEU A 48 39.853 5.715 -13.011 1.00 0.00 O ATOM 691 CB LEU A 48 42.163 7.644 -12.535 1.00 0.00 C ATOM 692 CG LEU A 48 43.384 8.057 -11.707 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.552 8.376 -12.646 1.00 0.00 C ATOM 694 CD2 LEU A 48 43.048 9.296 -10.858 1.00 0.00 C ATOM 0 H LEU A 48 41.918 5.419 -11.083 1.00 0.00 H new ATOM 0 HA LEU A 48 40.708 8.168 -11.037 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.411 6.792 -13.168 1.00 0.00 H new ATOM 0 HB3 LEU A 48 41.867 8.458 -13.197 1.00 0.00 H new ATOM 0 HG LEU A 48 43.663 7.238 -11.044 1.00 0.00 H new ATOM 0 HD11 LEU A 48 45.422 8.670 -12.058 1.00 0.00 H new ATOM 0 HD12 LEU A 48 44.795 7.493 -13.237 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.271 9.192 -13.312 1.00 0.00 H new ATOM 0 HD21 LEU A 48 43.921 9.583 -10.272 1.00 0.00 H new ATOM 0 HD22 LEU A 48 42.763 10.120 -11.513 1.00 0.00 H new ATOM 0 HD23 LEU A 48 42.221 9.064 -10.187 1.00 0.00 H new ATOM 706 N VAL A 49 38.778 7.543 -12.446 1.00 0.00 N ATOM 707 CA VAL A 49 37.561 7.155 -13.214 1.00 0.00 C ATOM 708 C VAL A 49 37.884 7.132 -14.710 1.00 0.00 C ATOM 709 O VAL A 49 37.441 6.271 -15.445 1.00 0.00 O ATOM 710 CB VAL A 49 36.456 8.173 -12.953 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.247 7.851 -13.836 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.045 8.114 -11.481 1.00 0.00 C ATOM 0 H VAL A 49 38.710 8.439 -11.964 1.00 0.00 H new ATOM 0 HA VAL A 49 37.232 6.165 -12.898 1.00 0.00 H new ATOM 0 HB VAL A 49 36.820 9.173 -13.187 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.457 8.578 -13.650 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.541 7.894 -14.885 1.00 0.00 H new ATOM 0 HG13 VAL A 49 34.882 6.851 -13.603 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.255 8.842 -11.294 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.681 7.114 -11.245 1.00 0.00 H new ATOM 0 HG23 VAL A 49 36.906 8.344 -10.853 1.00 0.00 H new ATOM 722 N ASP A 50 38.647 8.088 -15.161 1.00 0.00 N ATOM 723 CA ASP A 50 39.000 8.149 -16.612 1.00 0.00 C ATOM 724 C ASP A 50 39.716 6.865 -17.035 1.00 0.00 C ATOM 725 O ASP A 50 39.494 6.338 -18.109 1.00 0.00 O ATOM 726 CB ASP A 50 39.934 9.334 -16.850 1.00 0.00 C ATOM 727 CG ASP A 50 40.300 9.411 -18.333 1.00 0.00 C ATOM 728 OD1 ASP A 50 39.906 8.518 -19.066 1.00 0.00 O ATOM 729 OD2 ASP A 50 40.971 10.356 -18.710 1.00 0.00 O ATOM 0 H ASP A 50 39.044 8.833 -14.588 1.00 0.00 H new ATOM 0 HA ASP A 50 38.086 8.262 -17.195 1.00 0.00 H new ATOM 0 HB2 ASP A 50 39.451 10.259 -16.536 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.836 9.225 -16.248 1.00 0.00 H new ATOM 734 N GLU A 51 40.576 6.352 -16.202 1.00 0.00 N ATOM 735 CA GLU A 51 41.306 5.097 -16.560 1.00 0.00 C ATOM 736 C GLU A 51 40.494 3.890 -16.086 1.00 0.00 C ATOM 737 O GLU A 51 40.802 2.754 -16.390 1.00 0.00 O ATOM 738 CB GLU A 51 42.664 5.103 -15.860 1.00 0.00 C ATOM 739 CG GLU A 51 43.488 6.300 -16.348 1.00 0.00 C ATOM 740 CD GLU A 51 43.783 6.143 -17.840 1.00 0.00 C ATOM 741 OE1 GLU A 51 43.706 5.024 -18.323 1.00 0.00 O ATOM 742 OE2 GLU A 51 44.081 7.140 -18.477 1.00 0.00 O ATOM 0 H GLU A 51 40.807 6.744 -15.289 1.00 0.00 H new ATOM 0 HA GLU A 51 41.445 5.039 -17.639 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.528 5.158 -14.780 1.00 0.00 H new ATOM 0 HB3 GLU A 51 43.195 4.174 -16.067 1.00 0.00 H new ATOM 0 HG2 GLU A 51 42.943 7.227 -16.170 1.00 0.00 H new ATOM 0 HG3 GLU A 51 44.420 6.366 -15.787 1.00 0.00 H new ATOM 749 N ALA A 52 39.449 4.130 -15.343 1.00 0.00 N ATOM 750 CA ALA A 52 38.606 3.002 -14.843 1.00 0.00 C ATOM 751 C ALA A 52 37.874 2.341 -16.008 1.00 0.00 C ATOM 752 O ALA A 52 37.489 2.988 -16.968 1.00 0.00 O ATOM 753 CB ALA A 52 37.590 3.532 -13.838 1.00 0.00 C ATOM 0 H ALA A 52 39.140 5.060 -15.059 1.00 0.00 H new ATOM 0 HA ALA A 52 39.247 2.265 -14.360 1.00 0.00 H new ATOM 0 HB1 ALA A 52 36.975 2.709 -13.474 1.00 0.00 H new ATOM 0 HB2 ALA A 52 38.113 3.993 -13.000 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.954 4.274 -14.321 1.00 0.00 H new ATOM 759 N ARG A 53 37.681 1.050 -15.934 1.00 0.00 N ATOM 760 CA ARG A 53 36.979 0.321 -17.035 1.00 0.00 C ATOM 761 C ARG A 53 35.552 -0.001 -16.612 1.00 0.00 C ATOM 762 O ARG A 53 35.288 -0.419 -15.488 1.00 0.00 O ATOM 763 CB ARG A 53 37.727 -0.973 -17.330 1.00 0.00 C ATOM 764 CG ARG A 53 39.124 -0.634 -17.851 1.00 0.00 C ATOM 765 CD ARG A 53 39.908 -1.925 -18.095 1.00 0.00 C ATOM 766 NE ARG A 53 39.263 -2.701 -19.193 1.00 0.00 N ATOM 767 CZ ARG A 53 39.555 -2.454 -20.443 1.00 0.00 C ATOM 768 NH1 ARG A 53 40.417 -1.521 -20.744 1.00 0.00 N ATOM 769 NH2 ARG A 53 38.985 -3.144 -21.391 1.00 0.00 N ATOM 0 H ARG A 53 37.981 0.465 -15.154 1.00 0.00 H new ATOM 0 HA ARG A 53 36.954 0.945 -17.928 1.00 0.00 H new ATOM 0 HB2 ARG A 53 37.799 -1.580 -16.428 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.183 -1.562 -18.068 1.00 0.00 H new ATOM 0 HG2 ARG A 53 39.049 -0.062 -18.776 1.00 0.00 H new ATOM 0 HG3 ARG A 53 39.650 -0.008 -17.130 1.00 0.00 H new ATOM 0 HD2 ARG A 53 40.940 -1.692 -18.358 1.00 0.00 H new ATOM 0 HD3 ARG A 53 39.939 -2.522 -17.183 1.00 0.00 H new ATOM 0 HE ARG A 53 38.588 -3.431 -18.967 1.00 0.00 H new ATOM 0 HH11 ARG A 53 40.865 -0.982 -20.003 1.00 0.00 H new ATOM 0 HH12 ARG A 53 40.643 -1.331 -21.720 1.00 0.00 H new ATOM 0 HH21 ARG A 53 38.313 -3.875 -21.157 1.00 0.00 H new ATOM 0 HH22 ARG A 53 39.211 -2.953 -22.367 1.00 0.00 H new ATOM 783 N ARG A 54 34.625 0.201 -17.507 1.00 0.00 N ATOM 784 CA ARG A 54 33.199 -0.071 -17.193 1.00 0.00 C ATOM 785 C ARG A 54 32.840 -1.489 -17.665 1.00 0.00 C ATOM 786 O ARG A 54 33.468 -2.030 -18.556 1.00 0.00 O ATOM 787 CB ARG A 54 32.305 0.952 -17.920 1.00 0.00 C ATOM 788 CG ARG A 54 32.958 1.381 -19.252 1.00 0.00 C ATOM 789 CD ARG A 54 33.815 2.632 -19.034 1.00 0.00 C ATOM 790 NE ARG A 54 34.538 2.968 -20.285 1.00 0.00 N ATOM 791 CZ ARG A 54 35.573 3.756 -20.249 1.00 0.00 C ATOM 792 NH1 ARG A 54 35.975 4.259 -19.113 1.00 0.00 N ATOM 793 NH2 ARG A 54 36.199 4.050 -21.351 1.00 0.00 N ATOM 0 H ARG A 54 34.799 0.546 -18.451 1.00 0.00 H new ATOM 0 HA ARG A 54 33.040 0.011 -16.118 1.00 0.00 H new ATOM 0 HB2 ARG A 54 31.324 0.517 -18.111 1.00 0.00 H new ATOM 0 HB3 ARG A 54 32.149 1.825 -17.286 1.00 0.00 H new ATOM 0 HG2 ARG A 54 33.574 0.571 -19.642 1.00 0.00 H new ATOM 0 HG3 ARG A 54 32.188 1.583 -19.996 1.00 0.00 H new ATOM 0 HD2 ARG A 54 33.185 3.468 -18.731 1.00 0.00 H new ATOM 0 HD3 ARG A 54 34.527 2.461 -18.226 1.00 0.00 H new ATOM 0 HE ARG A 54 34.223 2.581 -21.175 1.00 0.00 H new ATOM 0 HH11 ARG A 54 35.478 4.034 -18.251 1.00 0.00 H new ATOM 0 HH12 ARG A 54 36.787 4.876 -19.087 1.00 0.00 H new ATOM 0 HH21 ARG A 54 35.878 3.663 -22.239 1.00 0.00 H new ATOM 0 HH22 ARG A 54 37.011 4.667 -21.327 1.00 0.00 H new ATOM 807 N PRO A 55 31.822 -2.078 -17.090 1.00 0.00 N ATOM 808 CA PRO A 55 31.378 -3.447 -17.462 1.00 0.00 C ATOM 809 C PRO A 55 31.264 -3.633 -18.984 1.00 0.00 C ATOM 810 O PRO A 55 30.770 -2.786 -19.709 1.00 0.00 O ATOM 811 CB PRO A 55 29.993 -3.573 -16.804 1.00 0.00 C ATOM 812 CG PRO A 55 30.002 -2.613 -15.651 1.00 0.00 C ATOM 813 CD PRO A 55 31.017 -1.520 -15.986 1.00 0.00 C ATOM 0 HA PRO A 55 32.090 -4.204 -17.133 1.00 0.00 H new ATOM 0 HB2 PRO A 55 29.200 -3.328 -17.511 1.00 0.00 H new ATOM 0 HB3 PRO A 55 29.813 -4.593 -16.463 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.011 -2.185 -15.498 1.00 0.00 H new ATOM 0 HG3 PRO A 55 30.275 -3.123 -14.727 1.00 0.00 H new ATOM 0 HD2 PRO A 55 30.520 -0.597 -16.286 1.00 0.00 H new ATOM 0 HD3 PRO A 55 31.640 -1.281 -15.124 1.00 0.00 H new