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 59:sc= -3.63! USER MOD Set 1.2: A 16 CYS SG : rot -50:sc= -2.04 USER MOD Set 1.3: A 29 CYS SG : rot -158:sc= 1.08 USER MOD Set 1.4: A 34 CYS SG : rot -90:sc= -4.5! USER MOD Single : A 17 HIS : no HD1:sc= -0.578 K(o=-0.58,f=-2.4!) USER MOD Single : A 30 THR OG1 : rot -53:sc= -2.58! USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.0204 USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 35.456 2.522 -0.072 1.00 0.00 N ATOM 177 CA ALA A 12 34.759 3.407 -1.052 1.00 0.00 C ATOM 178 C ALA A 12 35.586 3.527 -2.317 1.00 0.00 C ATOM 179 O ALA A 12 36.797 3.423 -2.303 1.00 0.00 O ATOM 180 CB ALA A 12 34.571 4.793 -0.441 1.00 0.00 C ATOM 0 HA ALA A 12 33.788 2.976 -1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.062 5.440 -1.156 1.00 0.00 H new ATOM 0 HB2 ALA A 12 33.972 4.713 0.466 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.545 5.218 -0.196 1.00 0.00 H new ATOM 186 N CYS A 13 34.923 3.736 -3.420 1.00 0.00 N ATOM 187 CA CYS A 13 35.618 3.859 -4.722 1.00 0.00 C ATOM 188 C CYS A 13 35.200 5.166 -5.412 1.00 0.00 C ATOM 189 O CYS A 13 34.257 5.833 -5.019 1.00 0.00 O ATOM 190 CB CYS A 13 35.253 2.653 -5.617 1.00 0.00 C ATOM 191 SG CYS A 13 33.929 1.691 -4.850 1.00 0.00 S ATOM 0 H CYS A 13 33.908 3.828 -3.470 1.00 0.00 H new ATOM 0 HA CYS A 13 36.695 3.873 -4.558 1.00 0.00 H new ATOM 0 HB2 CYS A 13 34.937 3.002 -6.600 1.00 0.00 H new ATOM 0 HB3 CYS A 13 36.130 2.024 -5.768 1.00 0.00 H new ATOM 0 HG CYS A 13 32.890 2.451 -4.667 1.00 0.00 H new ATOM 196 N PRO A 14 35.901 5.520 -6.453 1.00 0.00 N ATOM 197 CA PRO A 14 35.613 6.760 -7.226 1.00 0.00 C ATOM 198 C PRO A 14 34.237 6.744 -7.892 1.00 0.00 C ATOM 199 O PRO A 14 33.795 5.737 -8.410 1.00 0.00 O ATOM 200 CB PRO A 14 36.726 6.800 -8.295 1.00 0.00 C ATOM 201 CG PRO A 14 37.777 5.854 -7.807 1.00 0.00 C ATOM 202 CD PRO A 14 37.046 4.786 -7.019 1.00 0.00 C ATOM 0 HA PRO A 14 35.598 7.634 -6.575 1.00 0.00 H new ATOM 0 HB2 PRO A 14 36.346 6.496 -9.270 1.00 0.00 H new ATOM 0 HB3 PRO A 14 37.126 7.808 -8.409 1.00 0.00 H new ATOM 0 HG2 PRO A 14 38.325 5.416 -8.641 1.00 0.00 H new ATOM 0 HG3 PRO A 14 38.506 6.370 -7.182 1.00 0.00 H new ATOM 0 HD2 PRO A 14 36.723 3.963 -7.657 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.676 4.357 -6.240 1.00 0.00 H new ATOM 210 N ALA A 15 33.580 7.869 -7.901 1.00 0.00 N ATOM 211 CA ALA A 15 32.242 7.971 -8.544 1.00 0.00 C ATOM 212 C ALA A 15 31.388 6.778 -8.136 1.00 0.00 C ATOM 213 O ALA A 15 30.366 6.500 -8.731 1.00 0.00 O ATOM 214 CB ALA A 15 32.413 8.006 -10.061 1.00 0.00 C ATOM 0 H ALA A 15 33.919 8.735 -7.483 1.00 0.00 H new ATOM 0 HA ALA A 15 31.745 8.886 -8.220 1.00 0.00 H new ATOM 0 HB1 ALA A 15 31.435 8.081 -10.536 1.00 0.00 H new ATOM 0 HB2 ALA A 15 33.018 8.869 -10.339 1.00 0.00 H new ATOM 0 HB3 ALA A 15 32.908 7.093 -10.392 1.00 0.00 H new ATOM 220 N CYS A 16 31.800 6.078 -7.113 1.00 0.00 N ATOM 221 CA CYS A 16 31.019 4.906 -6.642 1.00 0.00 C ATOM 222 C CYS A 16 31.621 4.387 -5.343 1.00 0.00 C ATOM 223 O CYS A 16 32.780 4.056 -5.274 1.00 0.00 O ATOM 224 CB CYS A 16 31.044 3.806 -7.699 1.00 0.00 C ATOM 225 SG CYS A 16 32.740 3.242 -7.961 1.00 0.00 S ATOM 0 H CYS A 16 32.649 6.272 -6.583 1.00 0.00 H new ATOM 0 HA CYS A 16 29.986 5.206 -6.469 1.00 0.00 H new ATOM 0 HB2 CYS A 16 30.419 2.971 -7.382 1.00 0.00 H new ATOM 0 HB3 CYS A 16 30.627 4.179 -8.634 1.00 0.00 H new ATOM 0 HG CYS A 16 33.512 4.268 -8.167 1.00 0.00 H new ATOM 230 N HIS A 17 30.830 4.318 -4.315 1.00 0.00 N ATOM 231 CA HIS A 17 31.312 3.827 -2.990 1.00 0.00 C ATOM 232 C HIS A 17 30.673 2.487 -2.667 1.00 0.00 C ATOM 233 O HIS A 17 29.475 2.373 -2.497 1.00 0.00 O ATOM 234 CB HIS A 17 30.960 4.845 -1.904 1.00 0.00 C ATOM 235 CG HIS A 17 29.466 4.972 -1.784 1.00 0.00 C ATOM 236 ND1 HIS A 17 28.704 5.652 -2.722 1.00 0.00 N ATOM 237 CD2 HIS A 17 28.581 4.516 -0.839 1.00 0.00 C ATOM 238 CE1 HIS A 17 27.419 5.587 -2.325 1.00 0.00 C ATOM 239 NE2 HIS A 17 27.292 4.906 -1.185 1.00 0.00 N ATOM 0 H HIS A 17 29.846 4.586 -4.333 1.00 0.00 H new ATOM 0 HA HIS A 17 32.394 3.702 -3.029 1.00 0.00 H new ATOM 0 HB2 HIS A 17 31.385 4.533 -0.950 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.397 5.814 -2.146 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.845 3.943 0.038 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.594 6.031 -2.862 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.430 4.712 -0.674 1.00 0.00 H new ATOM 247 N ALA A 18 31.482 1.469 -2.574 1.00 0.00 N ATOM 248 CA ALA A 18 30.963 0.122 -2.247 1.00 0.00 C ATOM 249 C ALA A 18 32.132 -0.863 -2.110 1.00 0.00 C ATOM 250 O ALA A 18 33.271 -0.539 -2.396 1.00 0.00 O ATOM 251 CB ALA A 18 30.000 -0.355 -3.357 1.00 0.00 C ATOM 0 H ALA A 18 32.491 1.519 -2.713 1.00 0.00 H new ATOM 0 HA ALA A 18 30.420 0.167 -1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.622 -1.347 -3.109 1.00 0.00 H new ATOM 0 HB2 ALA A 18 29.165 0.341 -3.439 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.532 -0.396 -4.307 1.00 0.00 H new ATOM 257 N PRO A 19 31.839 -2.066 -1.686 1.00 0.00 N ATOM 258 CA PRO A 19 32.866 -3.131 -1.510 1.00 0.00 C ATOM 259 C PRO A 19 33.686 -3.373 -2.776 1.00 0.00 C ATOM 260 O PRO A 19 33.200 -3.238 -3.886 1.00 0.00 O ATOM 261 CB PRO A 19 32.046 -4.383 -1.152 1.00 0.00 C ATOM 262 CG PRO A 19 30.753 -3.864 -0.613 1.00 0.00 C ATOM 263 CD PRO A 19 30.492 -2.544 -1.323 1.00 0.00 C ATOM 0 HA PRO A 19 33.596 -2.857 -0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 19 31.884 -5.011 -2.028 1.00 0.00 H new ATOM 0 HB3 PRO A 19 32.564 -4.995 -0.413 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.944 -4.571 -0.797 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.812 -3.720 0.466 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.865 -2.681 -2.204 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.978 -1.835 -0.674 1.00 0.00 H new ATOM 271 N LEU A 20 34.931 -3.727 -2.607 1.00 0.00 N ATOM 272 CA LEU A 20 35.818 -3.979 -3.781 1.00 0.00 C ATOM 273 C LEU A 20 36.341 -5.402 -3.741 1.00 0.00 C ATOM 274 O LEU A 20 36.667 -5.931 -2.696 1.00 0.00 O ATOM 275 CB LEU A 20 36.995 -3.003 -3.741 1.00 0.00 C ATOM 276 CG LEU A 20 36.462 -1.567 -3.720 1.00 0.00 C ATOM 277 CD1 LEU A 20 37.634 -0.590 -3.620 1.00 0.00 C ATOM 278 CD2 LEU A 20 35.670 -1.292 -5.008 1.00 0.00 C ATOM 0 H LEU A 20 35.376 -3.854 -1.698 1.00 0.00 H new ATOM 0 HA LEU A 20 35.249 -3.835 -4.699 1.00 0.00 H new ATOM 0 HB2 LEU A 20 37.607 -3.189 -2.858 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.636 -3.152 -4.610 1.00 0.00 H new ATOM 0 HG LEU A 20 35.806 -1.436 -2.859 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.255 0.432 -3.605 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.192 -0.784 -2.704 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.291 -0.721 -4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.292 -0.270 -4.991 1.00 0.00 H new ATOM 0 HD22 LEU A 20 36.322 -1.423 -5.871 1.00 0.00 H new ATOM 0 HD23 LEU A 20 34.834 -1.987 -5.076 1.00 0.00 H new ATOM 290 N GLU A 21 36.421 -6.023 -4.891 1.00 0.00 N ATOM 291 CA GLU A 21 36.925 -7.432 -4.964 1.00 0.00 C ATOM 292 C GLU A 21 38.057 -7.521 -5.984 1.00 0.00 C ATOM 293 O GLU A 21 37.987 -6.976 -7.072 1.00 0.00 O ATOM 294 CB GLU A 21 35.776 -8.359 -5.370 1.00 0.00 C ATOM 295 CG GLU A 21 35.373 -8.086 -6.820 1.00 0.00 C ATOM 296 CD GLU A 21 34.095 -8.853 -7.151 1.00 0.00 C ATOM 297 OE1 GLU A 21 33.910 -9.923 -6.600 1.00 0.00 O ATOM 298 OE2 GLU A 21 33.321 -8.353 -7.952 1.00 0.00 O ATOM 0 H GLU A 21 36.158 -5.614 -5.788 1.00 0.00 H new ATOM 0 HA GLU A 21 37.305 -7.737 -3.989 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.080 -9.400 -5.258 1.00 0.00 H new ATOM 0 HB3 GLU A 21 34.922 -8.204 -4.711 1.00 0.00 H new ATOM 0 HG2 GLU A 21 35.217 -7.018 -6.969 1.00 0.00 H new ATOM 0 HG3 GLU A 21 36.175 -8.388 -7.494 1.00 0.00 H new ATOM 305 N GLU A 22 39.104 -8.206 -5.627 1.00 0.00 N ATOM 306 CA GLU A 22 40.265 -8.354 -6.542 1.00 0.00 C ATOM 307 C GLU A 22 40.017 -9.489 -7.526 1.00 0.00 C ATOM 308 O GLU A 22 39.543 -10.550 -7.170 1.00 0.00 O ATOM 309 CB GLU A 22 41.525 -8.649 -5.725 1.00 0.00 C ATOM 310 CG GLU A 22 42.727 -8.735 -6.668 1.00 0.00 C ATOM 311 CD GLU A 22 44.008 -8.943 -5.859 1.00 0.00 C ATOM 312 OE1 GLU A 22 43.974 -8.712 -4.661 1.00 0.00 O ATOM 313 OE2 GLU A 22 44.999 -9.335 -6.451 1.00 0.00 O ATOM 0 H GLU A 22 39.205 -8.676 -4.727 1.00 0.00 H new ATOM 0 HA GLU A 22 40.399 -7.427 -7.099 1.00 0.00 H new ATOM 0 HB2 GLU A 22 41.684 -7.866 -4.984 1.00 0.00 H new ATOM 0 HB3 GLU A 22 41.408 -9.585 -5.179 1.00 0.00 H new ATOM 0 HG2 GLU A 22 42.592 -9.558 -7.370 1.00 0.00 H new ATOM 0 HG3 GLU A 22 42.803 -7.822 -7.258 1.00 0.00 H new ATOM 320 N ARG A 23 40.353 -9.263 -8.767 1.00 0.00 N ATOM 321 CA ARG A 23 40.159 -10.311 -9.802 1.00 0.00 C ATOM 322 C ARG A 23 40.785 -9.867 -11.124 1.00 0.00 C ATOM 323 O ARG A 23 40.924 -8.691 -11.405 1.00 0.00 O ATOM 324 CB ARG A 23 38.665 -10.555 -10.009 1.00 0.00 C ATOM 325 CG ARG A 23 38.467 -11.838 -10.811 1.00 0.00 C ATOM 326 CD ARG A 23 36.969 -12.074 -11.019 1.00 0.00 C ATOM 327 NE ARG A 23 36.755 -13.418 -11.627 1.00 0.00 N ATOM 328 CZ ARG A 23 35.608 -13.719 -12.180 1.00 0.00 C ATOM 329 NH1 ARG A 23 34.638 -12.841 -12.215 1.00 0.00 N ATOM 330 NH2 ARG A 23 35.431 -14.901 -12.699 1.00 0.00 N ATOM 0 H ARG A 23 40.756 -8.390 -9.108 1.00 0.00 H new ATOM 0 HA ARG A 23 40.640 -11.230 -9.468 1.00 0.00 H new ATOM 0 HB2 ARG A 23 38.161 -10.634 -9.046 1.00 0.00 H new ATOM 0 HB3 ARG A 23 38.217 -9.712 -10.535 1.00 0.00 H new ATOM 0 HG2 ARG A 23 38.973 -11.761 -11.774 1.00 0.00 H new ATOM 0 HG3 ARG A 23 38.911 -12.683 -10.284 1.00 0.00 H new ATOM 0 HD2 ARG A 23 36.444 -12.007 -10.066 1.00 0.00 H new ATOM 0 HD3 ARG A 23 36.555 -11.301 -11.666 1.00 0.00 H new ATOM 0 HE ARG A 23 37.507 -14.107 -11.612 1.00 0.00 H new ATOM 0 HH11 ARG A 23 34.773 -11.915 -11.810 1.00 0.00 H new ATOM 0 HH12 ARG A 23 33.747 -13.083 -12.648 1.00 0.00 H new ATOM 0 HH21 ARG A 23 36.185 -15.587 -12.673 1.00 0.00 H new ATOM 0 HH22 ARG A 23 34.538 -15.140 -13.131 1.00 0.00 H new ATOM 344 N ASP A 24 41.164 -10.817 -11.933 1.00 0.00 N ATOM 345 CA ASP A 24 41.781 -10.509 -13.252 1.00 0.00 C ATOM 346 C ASP A 24 42.980 -9.587 -13.061 1.00 0.00 C ATOM 347 O ASP A 24 43.281 -8.760 -13.900 1.00 0.00 O ATOM 348 CB ASP A 24 40.743 -9.850 -14.163 1.00 0.00 C ATOM 349 CG ASP A 24 39.737 -10.901 -14.642 1.00 0.00 C ATOM 350 OD1 ASP A 24 40.029 -12.079 -14.519 1.00 0.00 O ATOM 351 OD2 ASP A 24 38.689 -10.506 -15.123 1.00 0.00 O ATOM 0 H ASP A 24 41.070 -11.812 -11.731 1.00 0.00 H new ATOM 0 HA ASP A 24 42.123 -11.434 -13.717 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.226 -9.055 -13.626 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.236 -9.388 -15.018 1.00 0.00 H new ATOM 356 N ALA A 25 43.671 -9.741 -11.967 1.00 0.00 N ATOM 357 CA ALA A 25 44.867 -8.901 -11.694 1.00 0.00 C ATOM 358 C ALA A 25 44.443 -7.447 -11.541 1.00 0.00 C ATOM 359 O ALA A 25 45.246 -6.541 -11.651 1.00 0.00 O ATOM 360 CB ALA A 25 45.867 -9.045 -12.843 1.00 0.00 C ATOM 0 H ALA A 25 43.454 -10.423 -11.241 1.00 0.00 H new ATOM 0 HA ALA A 25 45.343 -9.229 -10.770 1.00 0.00 H new ATOM 0 HB1 ALA A 25 46.743 -8.429 -12.642 1.00 0.00 H new ATOM 0 HB2 ALA A 25 46.170 -10.088 -12.933 1.00 0.00 H new ATOM 0 HB3 ALA A 25 45.401 -8.721 -13.774 1.00 0.00 H new ATOM 366 N GLU A 26 43.183 -7.217 -11.284 1.00 0.00 N ATOM 367 CA GLU A 26 42.692 -5.818 -11.117 1.00 0.00 C ATOM 368 C GLU A 26 41.644 -5.761 -10.016 1.00 0.00 C ATOM 369 O GLU A 26 41.248 -6.773 -9.454 1.00 0.00 O ATOM 370 CB GLU A 26 42.075 -5.331 -12.424 1.00 0.00 C ATOM 371 CG GLU A 26 41.068 -6.360 -12.938 1.00 0.00 C ATOM 372 CD GLU A 26 40.388 -5.823 -14.200 1.00 0.00 C ATOM 373 OE1 GLU A 26 40.601 -4.665 -14.518 1.00 0.00 O ATOM 374 OE2 GLU A 26 39.671 -6.583 -14.830 1.00 0.00 O ATOM 0 H GLU A 26 42.471 -7.940 -11.182 1.00 0.00 H new ATOM 0 HA GLU A 26 43.533 -5.179 -10.847 1.00 0.00 H new ATOM 0 HB2 GLU A 26 41.581 -4.372 -12.268 1.00 0.00 H new ATOM 0 HB3 GLU A 26 42.856 -5.170 -13.167 1.00 0.00 H new ATOM 0 HG2 GLU A 26 41.573 -7.301 -13.157 1.00 0.00 H new ATOM 0 HG3 GLU A 26 40.322 -6.569 -12.171 1.00 0.00 H new ATOM 381 N LEU A 27 41.196 -4.570 -9.699 1.00 0.00 N ATOM 382 CA LEU A 27 40.176 -4.405 -8.618 1.00 0.00 C ATOM 383 C LEU A 27 38.815 -4.146 -9.239 1.00 0.00 C ATOM 384 O LEU A 27 38.638 -3.237 -10.028 1.00 0.00 O ATOM 385 CB LEU A 27 40.573 -3.223 -7.732 1.00 0.00 C ATOM 386 CG LEU A 27 41.985 -3.451 -7.181 1.00 0.00 C ATOM 387 CD1 LEU A 27 42.390 -2.257 -6.313 1.00 0.00 C ATOM 388 CD2 LEU A 27 42.008 -4.735 -6.335 1.00 0.00 C ATOM 0 H LEU A 27 41.495 -3.702 -10.145 1.00 0.00 H new ATOM 0 HA LEU A 27 40.127 -5.312 -8.016 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.540 -2.297 -8.306 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.864 -3.115 -6.911 1.00 0.00 H new ATOM 0 HG LEU A 27 42.686 -3.554 -8.009 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.394 -2.417 -5.920 1.00 0.00 H new ATOM 0 HD12 LEU A 27 42.376 -1.348 -6.915 1.00 0.00 H new ATOM 0 HD13 LEU A 27 41.688 -2.154 -5.485 1.00 0.00 H new ATOM 0 HD21 LEU A 27 43.013 -4.895 -5.944 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.307 -4.637 -5.506 1.00 0.00 H new ATOM 0 HD23 LEU A 27 41.720 -5.584 -6.955 1.00 0.00 H new ATOM 400 N ILE A 28 37.854 -4.960 -8.890 1.00 0.00 N ATOM 401 CA ILE A 28 36.480 -4.810 -9.454 1.00 0.00 C ATOM 402 C ILE A 28 35.523 -4.313 -8.380 1.00 0.00 C ATOM 403 O ILE A 28 35.549 -4.753 -7.232 1.00 0.00 O ATOM 404 CB ILE A 28 35.998 -6.161 -9.981 1.00 0.00 C ATOM 405 CG1 ILE A 28 37.056 -6.755 -10.920 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.691 -5.962 -10.749 1.00 0.00 C ATOM 407 CD1 ILE A 28 37.415 -5.744 -12.015 1.00 0.00 C ATOM 0 H ILE A 28 37.964 -5.731 -8.231 1.00 0.00 H new ATOM 0 HA ILE A 28 36.506 -4.085 -10.268 1.00 0.00 H new ATOM 0 HB ILE A 28 35.835 -6.842 -9.146 1.00 0.00 H new ATOM 0 HG12 ILE A 28 37.948 -7.021 -10.353 1.00 0.00 H new ATOM 0 HG13 ILE A 28 36.679 -7.673 -11.371 1.00 0.00 H new ATOM 0 HG21 ILE A 28 34.342 -6.923 -11.128 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.939 -5.539 -10.083 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.860 -5.282 -11.584 1.00 0.00 H new ATOM 0 HD11 ILE A 28 38.167 -6.175 -12.676 1.00 0.00 H new ATOM 0 HD12 ILE A 28 36.523 -5.499 -12.591 1.00 0.00 H new ATOM 0 HD13 ILE A 28 37.811 -4.838 -11.557 1.00 0.00 H new ATOM 419 N CYS A 29 34.679 -3.382 -8.758 1.00 0.00 N ATOM 420 CA CYS A 29 33.695 -2.817 -7.798 1.00 0.00 C ATOM 421 C CYS A 29 32.604 -3.844 -7.539 1.00 0.00 C ATOM 422 O CYS A 29 31.967 -4.335 -8.450 1.00 0.00 O ATOM 423 CB CYS A 29 33.087 -1.541 -8.389 1.00 0.00 C ATOM 424 SG CYS A 29 34.153 -0.132 -8.002 1.00 0.00 S ATOM 0 H CYS A 29 34.634 -2.991 -9.699 1.00 0.00 H new ATOM 0 HA CYS A 29 34.189 -2.574 -6.857 1.00 0.00 H new ATOM 0 HB2 CYS A 29 32.978 -1.643 -9.469 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.089 -1.378 -7.982 1.00 0.00 H new ATOM 0 HG CYS A 29 33.460 0.966 -8.064 1.00 0.00 H new ATOM 429 N THR A 30 32.390 -4.172 -6.290 1.00 0.00 N ATOM 430 CA THR A 30 31.346 -5.175 -5.935 1.00 0.00 C ATOM 431 C THR A 30 30.233 -4.507 -5.137 1.00 0.00 C ATOM 432 O THR A 30 30.393 -4.161 -3.984 1.00 0.00 O ATOM 433 CB THR A 30 31.989 -6.280 -5.099 1.00 0.00 C ATOM 434 OG1 THR A 30 33.071 -6.847 -5.826 1.00 0.00 O ATOM 435 CG2 THR A 30 30.952 -7.360 -4.812 1.00 0.00 C ATOM 0 H THR A 30 32.899 -3.783 -5.496 1.00 0.00 H new ATOM 0 HA THR A 30 30.919 -5.598 -6.844 1.00 0.00 H new ATOM 0 HB THR A 30 32.356 -5.866 -4.160 1.00 0.00 H new ATOM 0 HG1 THR A 30 32.760 -7.124 -6.713 1.00 0.00 H new ATOM 0 HG21 THR A 30 31.406 -8.151 -4.215 1.00 0.00 H new ATOM 0 HG22 THR A 30 30.117 -6.926 -4.263 1.00 0.00 H new ATOM 0 HG23 THR A 30 30.591 -7.777 -5.752 1.00 0.00 H new ATOM 443 N GLY A 31 29.096 -4.344 -5.753 1.00 0.00 N ATOM 444 CA GLY A 31 27.939 -3.722 -5.051 1.00 0.00 C ATOM 445 C GLY A 31 26.722 -3.684 -5.976 1.00 0.00 C ATOM 446 O GLY A 31 26.778 -4.081 -7.126 1.00 0.00 O ATOM 0 H GLY A 31 28.917 -4.617 -6.719 1.00 0.00 H new ATOM 0 HA2 GLY A 31 27.703 -4.288 -4.150 1.00 0.00 H new ATOM 0 HA3 GLY A 31 28.196 -2.711 -4.734 1.00 0.00 H new ATOM 450 N GLN A 32 25.618 -3.208 -5.467 1.00 0.00 N ATOM 451 CA GLN A 32 24.372 -3.134 -6.278 1.00 0.00 C ATOM 452 C GLN A 32 24.609 -2.241 -7.490 1.00 0.00 C ATOM 453 O GLN A 32 24.408 -2.647 -8.615 1.00 0.00 O ATOM 454 CB GLN A 32 23.253 -2.524 -5.423 1.00 0.00 C ATOM 455 CG GLN A 32 22.861 -3.508 -4.321 1.00 0.00 C ATOM 456 CD GLN A 32 21.802 -2.877 -3.416 1.00 0.00 C ATOM 457 OE1 GLN A 32 22.040 -1.855 -2.802 1.00 0.00 O ATOM 458 NE2 GLN A 32 20.634 -3.447 -3.303 1.00 0.00 N ATOM 0 H GLN A 32 25.527 -2.863 -4.511 1.00 0.00 H new ATOM 0 HA GLN A 32 24.090 -4.134 -6.607 1.00 0.00 H new ATOM 0 HB2 GLN A 32 23.587 -1.584 -4.984 1.00 0.00 H new ATOM 0 HB3 GLN A 32 22.388 -2.295 -6.046 1.00 0.00 H new ATOM 0 HG2 GLN A 32 22.475 -4.427 -4.762 1.00 0.00 H new ATOM 0 HG3 GLN A 32 23.739 -3.780 -3.734 1.00 0.00 H new ATOM 0 HE21 GLN A 32 20.433 -4.304 -3.818 1.00 0.00 H new ATOM 0 HE22 GLN A 32 19.922 -3.035 -2.700 1.00 0.00 H new ATOM 467 N ASP A 33 25.051 -1.033 -7.268 1.00 0.00 N ATOM 468 CA ASP A 33 25.323 -0.102 -8.404 1.00 0.00 C ATOM 469 C ASP A 33 26.827 -0.067 -8.662 1.00 0.00 C ATOM 470 O ASP A 33 27.294 0.596 -9.565 1.00 0.00 O ATOM 471 CB ASP A 33 24.832 1.302 -8.043 1.00 0.00 C ATOM 472 CG ASP A 33 23.304 1.309 -8.009 1.00 0.00 C ATOM 473 OD1 ASP A 33 22.716 0.356 -8.490 1.00 0.00 O ATOM 474 OD2 ASP A 33 22.747 2.270 -7.503 1.00 0.00 O ATOM 0 H ASP A 33 25.237 -0.647 -6.342 1.00 0.00 H new ATOM 0 HA ASP A 33 24.802 -0.444 -9.298 1.00 0.00 H new ATOM 0 HB2 ASP A 33 25.230 1.601 -7.073 1.00 0.00 H new ATOM 0 HB3 ASP A 33 25.194 2.026 -8.773 1.00 0.00 H new ATOM 479 N CYS A 34 27.588 -0.773 -7.869 1.00 0.00 N ATOM 480 CA CYS A 34 29.070 -0.787 -8.053 1.00 0.00 C ATOM 481 C CYS A 34 29.464 -1.970 -8.929 1.00 0.00 C ATOM 482 O CYS A 34 29.330 -3.120 -8.548 1.00 0.00 O ATOM 483 CB CYS A 34 29.752 -0.896 -6.672 1.00 0.00 C ATOM 484 SG CYS A 34 30.899 0.483 -6.450 1.00 0.00 S ATOM 0 H CYS A 34 27.245 -1.344 -7.097 1.00 0.00 H new ATOM 0 HA CYS A 34 29.391 0.134 -8.540 1.00 0.00 H new ATOM 0 HB2 CYS A 34 29.000 -0.887 -5.883 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.286 -1.843 -6.593 1.00 0.00 H new ATOM 0 HG CYS A 34 32.075 0.145 -6.889 1.00 0.00 H new ATOM 489 N GLY A 35 29.962 -1.683 -10.097 1.00 0.00 N ATOM 490 CA GLY A 35 30.392 -2.764 -11.030 1.00 0.00 C ATOM 491 C GLY A 35 31.545 -2.252 -11.895 1.00 0.00 C ATOM 492 O GLY A 35 31.947 -2.889 -12.847 1.00 0.00 O ATOM 0 H GLY A 35 30.092 -0.735 -10.451 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.706 -3.643 -10.467 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.557 -3.071 -11.660 1.00 0.00 H new ATOM 496 N LEU A 36 32.077 -1.105 -11.567 1.00 0.00 N ATOM 497 CA LEU A 36 33.204 -0.534 -12.357 1.00 0.00 C ATOM 498 C LEU A 36 34.462 -1.356 -12.141 1.00 0.00 C ATOM 499 O LEU A 36 34.609 -2.050 -11.147 1.00 0.00 O ATOM 500 CB LEU A 36 33.458 0.909 -11.915 1.00 0.00 C ATOM 501 CG LEU A 36 32.168 1.722 -12.063 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.413 3.158 -11.593 1.00 0.00 C ATOM 503 CD2 LEU A 36 31.726 1.730 -13.536 1.00 0.00 C ATOM 0 H LEU A 36 31.775 -0.534 -10.777 1.00 0.00 H new ATOM 0 HA LEU A 36 32.942 -0.554 -13.415 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.797 0.929 -10.879 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.251 1.351 -12.518 1.00 0.00 H new ATOM 0 HG LEU A 36 31.384 1.270 -11.455 1.00 0.00 H new ATOM 0 HD11 LEU A 36 31.495 3.737 -11.698 1.00 0.00 H new ATOM 0 HD12 LEU A 36 32.720 3.151 -10.547 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.198 3.610 -12.199 1.00 0.00 H new ATOM 0 HD21 LEU A 36 30.808 2.309 -13.637 1.00 0.00 H new ATOM 0 HD22 LEU A 36 32.508 2.179 -14.148 1.00 0.00 H new ATOM 0 HD23 LEU A 36 31.548 0.707 -13.868 1.00 0.00 H new ATOM 515 N ALA A 37 35.369 -1.291 -13.085 1.00 0.00 N ATOM 516 CA ALA A 37 36.638 -2.071 -12.978 1.00 0.00 C ATOM 517 C ALA A 37 37.823 -1.122 -12.925 1.00 0.00 C ATOM 518 O ALA A 37 37.951 -0.207 -13.726 1.00 0.00 O ATOM 519 CB ALA A 37 36.765 -2.985 -14.195 1.00 0.00 C ATOM 0 H ALA A 37 35.282 -0.727 -13.930 1.00 0.00 H new ATOM 0 HA ALA A 37 36.623 -2.670 -12.068 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.689 -3.558 -14.125 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.916 -3.668 -14.227 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.780 -2.382 -15.103 1.00 0.00 H new ATOM 525 N TYR A 38 38.696 -1.351 -11.974 1.00 0.00 N ATOM 526 CA TYR A 38 39.905 -0.497 -11.814 1.00 0.00 C ATOM 527 C TYR A 38 41.166 -1.361 -12.013 1.00 0.00 C ATOM 528 O TYR A 38 41.410 -2.303 -11.256 1.00 0.00 O ATOM 529 CB TYR A 38 39.926 0.107 -10.418 1.00 0.00 C ATOM 530 CG TYR A 38 38.868 1.181 -10.330 1.00 0.00 C ATOM 531 CD1 TYR A 38 39.179 2.500 -10.682 1.00 0.00 C ATOM 532 CD2 TYR A 38 37.577 0.855 -9.904 1.00 0.00 C ATOM 533 CE1 TYR A 38 38.197 3.494 -10.603 1.00 0.00 C ATOM 534 CE2 TYR A 38 36.595 1.848 -9.825 1.00 0.00 C ATOM 535 CZ TYR A 38 36.905 3.168 -10.174 1.00 0.00 C ATOM 536 OH TYR A 38 35.937 4.147 -10.096 1.00 0.00 O ATOM 0 H TYR A 38 38.617 -2.107 -11.293 1.00 0.00 H new ATOM 0 HA TYR A 38 39.884 0.303 -12.554 1.00 0.00 H new ATOM 0 HB2 TYR A 38 39.741 -0.665 -9.671 1.00 0.00 H new ATOM 0 HB3 TYR A 38 40.908 0.528 -10.205 1.00 0.00 H new ATOM 0 HD1 TYR A 38 40.176 2.750 -11.014 1.00 0.00 H new ATOM 0 HD2 TYR A 38 37.338 -0.164 -9.636 1.00 0.00 H new ATOM 0 HE1 TYR A 38 38.436 4.512 -10.873 1.00 0.00 H new ATOM 0 HE2 TYR A 38 35.598 1.597 -9.495 1.00 0.00 H new ATOM 0 HH TYR A 38 35.097 3.752 -9.782 1.00 0.00 H new ATOM 546 N PRO A 39 41.967 -1.056 -13.018 1.00 0.00 N ATOM 547 CA PRO A 39 43.209 -1.815 -13.307 1.00 0.00 C ATOM 548 C PRO A 39 44.341 -1.468 -12.344 1.00 0.00 C ATOM 549 O PRO A 39 44.288 -0.482 -11.626 1.00 0.00 O ATOM 550 CB PRO A 39 43.563 -1.414 -14.743 1.00 0.00 C ATOM 551 CG PRO A 39 42.986 -0.046 -14.920 1.00 0.00 C ATOM 552 CD PRO A 39 41.777 0.046 -13.987 1.00 0.00 C ATOM 0 HA PRO A 39 43.063 -2.889 -13.188 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.642 -1.409 -14.896 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.142 -2.115 -15.463 1.00 0.00 H new ATOM 0 HG2 PRO A 39 43.723 0.719 -14.675 1.00 0.00 H new ATOM 0 HG3 PRO A 39 42.689 0.117 -15.956 1.00 0.00 H new ATOM 0 HD2 PRO A 39 41.737 1.013 -13.485 1.00 0.00 H new ATOM 0 HD3 PRO A 39 40.843 -0.067 -14.537 1.00 0.00 H new ATOM 560 N VAL A 40 45.362 -2.285 -12.330 1.00 0.00 N ATOM 561 CA VAL A 40 46.525 -2.048 -11.427 1.00 0.00 C ATOM 562 C VAL A 40 47.790 -1.835 -12.237 1.00 0.00 C ATOM 563 O VAL A 40 48.076 -2.553 -13.173 1.00 0.00 O ATOM 564 CB VAL A 40 46.701 -3.248 -10.498 1.00 0.00 C ATOM 565 CG1 VAL A 40 47.217 -4.453 -11.290 1.00 0.00 C ATOM 566 CG2 VAL A 40 47.706 -2.885 -9.409 1.00 0.00 C ATOM 0 H VAL A 40 45.439 -3.117 -12.914 1.00 0.00 H new ATOM 0 HA VAL A 40 46.337 -1.152 -10.835 1.00 0.00 H new ATOM 0 HB VAL A 40 45.742 -3.506 -10.050 1.00 0.00 H new ATOM 0 HG11 VAL A 40 47.339 -5.304 -10.620 1.00 0.00 H new ATOM 0 HG12 VAL A 40 46.502 -4.708 -12.072 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.177 -4.207 -11.743 1.00 0.00 H new ATOM 0 HG21 VAL A 40 47.840 -3.735 -8.739 1.00 0.00 H new ATOM 0 HG22 VAL A 40 48.662 -2.630 -9.866 1.00 0.00 H new ATOM 0 HG23 VAL A 40 47.335 -2.031 -8.842 1.00 0.00 H new ATOM 576 N ARG A 41 48.551 -0.835 -11.874 1.00 0.00 N ATOM 577 CA ARG A 41 49.815 -0.541 -12.606 1.00 0.00 C ATOM 578 C ARG A 41 51.008 -1.065 -11.823 1.00 0.00 C ATOM 579 O ARG A 41 51.431 -0.489 -10.846 1.00 0.00 O ATOM 580 CB ARG A 41 49.942 0.971 -12.794 1.00 0.00 C ATOM 581 CG ARG A 41 48.895 1.456 -13.824 1.00 0.00 C ATOM 582 CD ARG A 41 49.532 1.536 -15.219 1.00 0.00 C ATOM 583 NE ARG A 41 49.964 0.173 -15.647 1.00 0.00 N ATOM 584 CZ ARG A 41 50.888 0.027 -16.558 1.00 0.00 C ATOM 585 NH1 ARG A 41 51.448 1.075 -17.104 1.00 0.00 N ATOM 586 NH2 ARG A 41 51.253 -1.169 -16.924 1.00 0.00 N ATOM 0 H ARG A 41 48.348 -0.207 -11.097 1.00 0.00 H new ATOM 0 HA ARG A 41 49.794 -1.033 -13.578 1.00 0.00 H new ATOM 0 HB2 ARG A 41 49.793 1.480 -11.842 1.00 0.00 H new ATOM 0 HB3 ARG A 41 50.946 1.222 -13.136 1.00 0.00 H new ATOM 0 HG2 ARG A 41 48.046 0.773 -13.841 1.00 0.00 H new ATOM 0 HG3 ARG A 41 48.512 2.434 -13.533 1.00 0.00 H new ATOM 0 HD2 ARG A 41 48.818 1.944 -15.934 1.00 0.00 H new ATOM 0 HD3 ARG A 41 50.387 2.212 -15.202 1.00 0.00 H new ATOM 0 HE ARG A 41 49.534 -0.650 -15.225 1.00 0.00 H new ATOM 0 HH11 ARG A 41 51.164 2.012 -16.819 1.00 0.00 H new ATOM 0 HH12 ARG A 41 52.169 0.955 -17.815 1.00 0.00 H new ATOM 0 HH21 ARG A 41 50.817 -1.988 -16.499 1.00 0.00 H new ATOM 0 HH22 ARG A 41 51.974 -1.287 -17.635 1.00 0.00 H new ATOM 600 N ASP A 42 51.549 -2.163 -12.266 1.00 0.00 N ATOM 601 CA ASP A 42 52.728 -2.760 -11.590 1.00 0.00 C ATOM 602 C ASP A 42 52.421 -2.970 -10.113 1.00 0.00 C ATOM 603 O ASP A 42 53.274 -2.819 -9.261 1.00 0.00 O ATOM 604 CB ASP A 42 53.936 -1.838 -11.754 1.00 0.00 C ATOM 605 CG ASP A 42 54.415 -1.879 -13.208 1.00 0.00 C ATOM 606 OD1 ASP A 42 54.017 -2.787 -13.921 1.00 0.00 O ATOM 607 OD2 ASP A 42 55.175 -1.001 -13.582 1.00 0.00 O ATOM 0 H ASP A 42 51.218 -2.679 -13.081 1.00 0.00 H new ATOM 0 HA ASP A 42 52.957 -3.725 -12.043 1.00 0.00 H new ATOM 0 HB2 ASP A 42 53.669 -0.818 -11.476 1.00 0.00 H new ATOM 0 HB3 ASP A 42 54.739 -2.150 -11.086 1.00 0.00 H new ATOM 612 N GLY A 43 51.206 -3.329 -9.811 1.00 0.00 N ATOM 613 CA GLY A 43 50.815 -3.572 -8.396 1.00 0.00 C ATOM 614 C GLY A 43 50.345 -2.268 -7.774 1.00 0.00 C ATOM 615 O GLY A 43 50.116 -2.196 -6.584 1.00 0.00 O ATOM 0 H GLY A 43 50.459 -3.466 -10.492 1.00 0.00 H new ATOM 0 HA2 GLY A 43 50.021 -4.318 -8.349 1.00 0.00 H new ATOM 0 HA3 GLY A 43 51.661 -3.971 -7.836 1.00 0.00 H new ATOM 619 N ILE A 44 50.211 -1.235 -8.572 1.00 0.00 N ATOM 620 CA ILE A 44 49.758 0.087 -8.048 1.00 0.00 C ATOM 621 C ILE A 44 48.364 0.402 -8.605 1.00 0.00 C ATOM 622 O ILE A 44 48.226 0.859 -9.729 1.00 0.00 O ATOM 623 CB ILE A 44 50.731 1.172 -8.487 1.00 0.00 C ATOM 624 CG1 ILE A 44 52.158 0.731 -8.140 1.00 0.00 C ATOM 625 CG2 ILE A 44 50.403 2.469 -7.741 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.254 0.371 -6.647 1.00 0.00 C ATOM 0 H ILE A 44 50.399 -1.255 -9.574 1.00 0.00 H new ATOM 0 HA ILE A 44 49.721 0.052 -6.959 1.00 0.00 H new ATOM 0 HB ILE A 44 50.648 1.337 -9.561 1.00 0.00 H new ATOM 0 HG12 ILE A 44 52.439 -0.129 -8.748 1.00 0.00 H new ATOM 0 HG13 ILE A 44 52.861 1.530 -8.375 1.00 0.00 H new ATOM 0 HG21 ILE A 44 51.096 3.252 -8.050 1.00 0.00 H new ATOM 0 HG22 ILE A 44 49.383 2.775 -7.974 1.00 0.00 H new ATOM 0 HG23 ILE A 44 50.496 2.305 -6.667 1.00 0.00 H new ATOM 0 HD11 ILE A 44 53.272 0.059 -6.413 1.00 0.00 H new ATOM 0 HD12 ILE A 44 51.993 1.242 -6.045 1.00 0.00 H new ATOM 0 HD13 ILE A 44 51.565 -0.443 -6.424 1.00 0.00 H new ATOM 638 N PRO A 45 47.336 0.157 -7.823 1.00 0.00 N ATOM 639 CA PRO A 45 45.933 0.446 -8.227 1.00 0.00 C ATOM 640 C PRO A 45 45.741 1.901 -8.641 1.00 0.00 C ATOM 641 O PRO A 45 46.195 2.810 -7.975 1.00 0.00 O ATOM 642 CB PRO A 45 45.116 0.126 -6.965 1.00 0.00 C ATOM 643 CG PRO A 45 45.957 -0.833 -6.191 1.00 0.00 C ATOM 644 CD PRO A 45 47.395 -0.446 -6.481 1.00 0.00 C ATOM 0 HA PRO A 45 45.631 -0.138 -9.096 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.913 1.028 -6.387 1.00 0.00 H new ATOM 0 HB3 PRO A 45 44.151 -0.313 -7.220 1.00 0.00 H new ATOM 0 HG2 PRO A 45 45.742 -0.769 -5.124 1.00 0.00 H new ATOM 0 HG3 PRO A 45 45.759 -1.861 -6.495 1.00 0.00 H new ATOM 0 HD2 PRO A 45 47.776 0.260 -5.742 1.00 0.00 H new ATOM 0 HD3 PRO A 45 48.054 -1.314 -6.462 1.00 0.00 H new ATOM 652 N VAL A 46 45.061 2.119 -9.734 1.00 0.00 N ATOM 653 CA VAL A 46 44.811 3.516 -10.215 1.00 0.00 C ATOM 654 C VAL A 46 43.353 3.886 -9.962 1.00 0.00 C ATOM 655 O VAL A 46 42.473 3.572 -10.738 1.00 0.00 O ATOM 656 CB VAL A 46 45.127 3.599 -11.711 1.00 0.00 C ATOM 657 CG1 VAL A 46 46.628 3.814 -11.900 1.00 0.00 C ATOM 658 CG2 VAL A 46 44.710 2.297 -12.403 1.00 0.00 C ATOM 0 H VAL A 46 44.663 1.386 -10.321 1.00 0.00 H new ATOM 0 HA VAL A 46 45.451 4.214 -9.676 1.00 0.00 H new ATOM 0 HB VAL A 46 44.577 4.432 -12.149 1.00 0.00 H new ATOM 0 HG11 VAL A 46 46.856 3.873 -12.964 1.00 0.00 H new ATOM 0 HG12 VAL A 46 46.927 4.742 -11.413 1.00 0.00 H new ATOM 0 HG13 VAL A 46 47.173 2.980 -11.458 1.00 0.00 H new ATOM 0 HG21 VAL A 46 44.937 2.362 -13.467 1.00 0.00 H new ATOM 0 HG22 VAL A 46 45.256 1.461 -11.965 1.00 0.00 H new ATOM 0 HG23 VAL A 46 43.640 2.141 -12.269 1.00 0.00 H new ATOM 668 N LEU A 47 43.103 4.560 -8.878 1.00 0.00 N ATOM 669 CA LEU A 47 41.715 4.976 -8.541 1.00 0.00 C ATOM 670 C LEU A 47 41.328 6.176 -9.393 1.00 0.00 C ATOM 671 O LEU A 47 40.776 7.140 -8.908 1.00 0.00 O ATOM 672 CB LEU A 47 41.647 5.348 -7.057 1.00 0.00 C ATOM 673 CG LEU A 47 42.144 4.169 -6.215 1.00 0.00 C ATOM 674 CD1 LEU A 47 42.119 4.555 -4.734 1.00 0.00 C ATOM 675 CD2 LEU A 47 41.236 2.950 -6.445 1.00 0.00 C ATOM 0 H LEU A 47 43.811 4.845 -8.201 1.00 0.00 H new ATOM 0 HA LEU A 47 41.024 4.157 -8.740 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.257 6.230 -6.863 1.00 0.00 H new ATOM 0 HB3 LEU A 47 40.623 5.601 -6.780 1.00 0.00 H new ATOM 0 HG LEU A 47 43.163 3.918 -6.509 1.00 0.00 H new ATOM 0 HD11 LEU A 47 42.472 3.717 -4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 47 42.767 5.416 -4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 47 41.100 4.807 -4.441 1.00 0.00 H new ATOM 0 HD21 LEU A 47 41.592 2.113 -5.845 1.00 0.00 H new ATOM 0 HD22 LEU A 47 40.215 3.197 -6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.256 2.675 -7.500 1.00 0.00 H new ATOM 687 N LEU A 48 41.616 6.114 -10.666 1.00 0.00 N ATOM 688 CA LEU A 48 41.273 7.241 -11.588 1.00 0.00 C ATOM 689 C LEU A 48 40.138 6.820 -12.515 1.00 0.00 C ATOM 690 O LEU A 48 40.142 5.754 -13.102 1.00 0.00 O ATOM 691 CB LEU A 48 42.505 7.611 -12.412 1.00 0.00 C ATOM 692 CG LEU A 48 43.647 8.022 -11.475 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.901 8.322 -12.303 1.00 0.00 C ATOM 694 CD2 LEU A 48 43.244 9.275 -10.680 1.00 0.00 C ATOM 0 H LEU A 48 42.079 5.323 -11.113 1.00 0.00 H new ATOM 0 HA LEU A 48 40.953 8.105 -11.005 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.812 6.764 -13.026 1.00 0.00 H new ATOM 0 HB3 LEU A 48 42.268 8.429 -13.093 1.00 0.00 H new ATOM 0 HG LEU A 48 43.854 7.208 -10.780 1.00 0.00 H new ATOM 0 HD11 LEU A 48 45.714 8.614 -11.639 1.00 0.00 H new ATOM 0 HD12 LEU A 48 45.190 7.431 -12.861 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.692 9.134 -12.999 1.00 0.00 H new ATOM 0 HD21 LEU A 48 44.059 9.562 -10.016 1.00 0.00 H new ATOM 0 HD22 LEU A 48 43.033 10.092 -11.370 1.00 0.00 H new ATOM 0 HD23 LEU A 48 42.353 9.060 -10.089 1.00 0.00 H new ATOM 706 N VAL A 49 39.162 7.669 -12.644 1.00 0.00 N ATOM 707 CA VAL A 49 37.999 7.372 -13.520 1.00 0.00 C ATOM 708 C VAL A 49 38.465 7.293 -14.972 1.00 0.00 C ATOM 709 O VAL A 49 37.956 6.519 -15.757 1.00 0.00 O ATOM 710 CB VAL A 49 36.951 8.479 -13.377 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.825 8.245 -14.384 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.378 8.452 -11.957 1.00 0.00 C ATOM 0 H VAL A 49 39.120 8.572 -12.171 1.00 0.00 H new ATOM 0 HA VAL A 49 37.558 6.419 -13.227 1.00 0.00 H new ATOM 0 HB VAL A 49 37.413 9.448 -13.567 1.00 0.00 H new ATOM 0 HG11 VAL A 49 35.078 9.032 -14.284 1.00 0.00 H new ATOM 0 HG12 VAL A 49 36.232 8.258 -15.395 1.00 0.00 H new ATOM 0 HG13 VAL A 49 35.361 7.278 -14.192 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.631 9.239 -11.851 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.914 7.484 -11.770 1.00 0.00 H new ATOM 0 HG23 VAL A 49 37.181 8.614 -11.238 1.00 0.00 H new ATOM 722 N ASP A 50 39.409 8.113 -15.337 1.00 0.00 N ATOM 723 CA ASP A 50 39.902 8.120 -16.742 1.00 0.00 C ATOM 724 C ASP A 50 40.482 6.751 -17.081 1.00 0.00 C ATOM 725 O ASP A 50 40.308 6.246 -18.170 1.00 0.00 O ATOM 726 CB ASP A 50 41.001 9.180 -16.892 1.00 0.00 C ATOM 727 CG ASP A 50 40.380 10.576 -16.843 1.00 0.00 C ATOM 728 OD1 ASP A 50 39.169 10.667 -16.950 1.00 0.00 O ATOM 729 OD2 ASP A 50 41.127 11.529 -16.695 1.00 0.00 O ATOM 0 H ASP A 50 39.864 8.784 -14.718 1.00 0.00 H new ATOM 0 HA ASP A 50 39.076 8.348 -17.415 1.00 0.00 H new ATOM 0 HB2 ASP A 50 41.737 9.070 -16.095 1.00 0.00 H new ATOM 0 HB3 ASP A 50 41.529 9.039 -17.835 1.00 0.00 H new ATOM 734 N GLU A 51 41.182 6.157 -16.158 1.00 0.00 N ATOM 735 CA GLU A 51 41.795 4.820 -16.411 1.00 0.00 C ATOM 736 C GLU A 51 40.824 3.729 -15.985 1.00 0.00 C ATOM 737 O GLU A 51 41.061 2.557 -16.200 1.00 0.00 O ATOM 738 CB GLU A 51 43.095 4.706 -15.605 1.00 0.00 C ATOM 739 CG GLU A 51 44.198 5.552 -16.258 1.00 0.00 C ATOM 740 CD GLU A 51 44.015 7.025 -15.890 1.00 0.00 C ATOM 741 OE1 GLU A 51 43.031 7.340 -15.247 1.00 0.00 O ATOM 742 OE2 GLU A 51 44.862 7.816 -16.265 1.00 0.00 O ATOM 0 H GLU A 51 41.359 6.542 -15.230 1.00 0.00 H new ATOM 0 HA GLU A 51 42.014 4.706 -17.473 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.928 5.041 -14.581 1.00 0.00 H new ATOM 0 HB3 GLU A 51 43.409 3.664 -15.552 1.00 0.00 H new ATOM 0 HG2 GLU A 51 45.177 5.205 -15.928 1.00 0.00 H new ATOM 0 HG3 GLU A 51 44.166 5.433 -17.341 1.00 0.00 H new ATOM 749 N ALA A 52 39.732 4.110 -15.386 1.00 0.00 N ATOM 750 CA ALA A 52 38.726 3.107 -14.939 1.00 0.00 C ATOM 751 C ALA A 52 38.039 2.491 -16.146 1.00 0.00 C ATOM 752 O ALA A 52 37.846 3.130 -17.161 1.00 0.00 O ATOM 753 CB ALA A 52 37.681 3.787 -14.054 1.00 0.00 C ATOM 0 H ALA A 52 39.491 5.081 -15.185 1.00 0.00 H new ATOM 0 HA ALA A 52 39.231 2.324 -14.373 1.00 0.00 H new ATOM 0 HB1 ALA A 52 36.946 3.051 -13.728 1.00 0.00 H new ATOM 0 HB2 ALA A 52 38.170 4.222 -13.182 1.00 0.00 H new ATOM 0 HB3 ALA A 52 37.181 4.573 -14.620 1.00 0.00 H new ATOM 759 N ARG A 53 37.673 1.243 -16.034 1.00 0.00 N ATOM 760 CA ARG A 53 36.996 0.536 -17.163 1.00 0.00 C ATOM 761 C ARG A 53 35.598 0.106 -16.746 1.00 0.00 C ATOM 762 O ARG A 53 35.358 -0.321 -15.624 1.00 0.00 O ATOM 763 CB ARG A 53 37.814 -0.691 -17.555 1.00 0.00 C ATOM 764 CG ARG A 53 37.165 -1.363 -18.763 1.00 0.00 C ATOM 765 CD ARG A 53 38.006 -2.564 -19.187 1.00 0.00 C ATOM 766 NE ARG A 53 37.390 -3.206 -20.382 1.00 0.00 N ATOM 767 CZ ARG A 53 36.424 -4.078 -20.246 1.00 0.00 C ATOM 768 NH1 ARG A 53 35.981 -4.395 -19.057 1.00 0.00 N ATOM 769 NH2 ARG A 53 35.902 -4.634 -21.303 1.00 0.00 N ATOM 0 H ARG A 53 37.815 0.675 -15.199 1.00 0.00 H new ATOM 0 HA ARG A 53 36.919 1.212 -18.014 1.00 0.00 H new ATOM 0 HB2 ARG A 53 38.837 -0.400 -17.792 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.867 -1.390 -16.720 1.00 0.00 H new ATOM 0 HG2 ARG A 53 36.153 -1.683 -18.515 1.00 0.00 H new ATOM 0 HG3 ARG A 53 37.082 -0.654 -19.587 1.00 0.00 H new ATOM 0 HD2 ARG A 53 39.023 -2.246 -19.416 1.00 0.00 H new ATOM 0 HD3 ARG A 53 38.072 -3.282 -18.369 1.00 0.00 H new ATOM 0 HE ARG A 53 37.724 -2.964 -21.315 1.00 0.00 H new ATOM 0 HH11 ARG A 53 36.389 -3.962 -18.229 1.00 0.00 H new ATOM 0 HH12 ARG A 53 35.228 -5.076 -18.958 1.00 0.00 H new ATOM 0 HH21 ARG A 53 36.247 -4.389 -22.231 1.00 0.00 H new ATOM 0 HH22 ARG A 53 35.149 -5.314 -21.202 1.00 0.00 H new ATOM 783 N ARG A 54 34.667 0.221 -17.656 1.00 0.00 N ATOM 784 CA ARG A 54 33.263 -0.166 -17.362 1.00 0.00 C ATOM 785 C ARG A 54 33.020 -1.608 -17.825 1.00 0.00 C ATOM 786 O ARG A 54 33.635 -2.080 -18.764 1.00 0.00 O ATOM 787 CB ARG A 54 32.308 0.774 -18.109 1.00 0.00 C ATOM 788 CG ARG A 54 32.216 2.102 -17.356 1.00 0.00 C ATOM 789 CD ARG A 54 31.410 3.109 -18.181 1.00 0.00 C ATOM 790 NE ARG A 54 32.236 3.582 -19.329 1.00 0.00 N ATOM 791 CZ ARG A 54 31.710 4.355 -20.246 1.00 0.00 C ATOM 792 NH1 ARG A 54 30.457 4.725 -20.160 1.00 0.00 N ATOM 793 NH2 ARG A 54 32.438 4.759 -21.247 1.00 0.00 N ATOM 0 H ARG A 54 34.825 0.571 -18.601 1.00 0.00 H new ATOM 0 HA ARG A 54 33.085 -0.093 -16.289 1.00 0.00 H new ATOM 0 HB2 ARG A 54 32.666 0.943 -19.125 1.00 0.00 H new ATOM 0 HB3 ARG A 54 31.321 0.319 -18.190 1.00 0.00 H new ATOM 0 HG2 ARG A 54 31.742 1.949 -16.387 1.00 0.00 H new ATOM 0 HG3 ARG A 54 33.216 2.492 -17.164 1.00 0.00 H new ATOM 0 HD2 ARG A 54 30.493 2.646 -18.545 1.00 0.00 H new ATOM 0 HD3 ARG A 54 31.116 3.954 -17.558 1.00 0.00 H new ATOM 0 HE ARG A 54 33.214 3.302 -19.400 1.00 0.00 H new ATOM 0 HH11 ARG A 54 29.885 4.411 -19.376 1.00 0.00 H new ATOM 0 HH12 ARG A 54 30.053 5.327 -20.877 1.00 0.00 H new ATOM 0 HH21 ARG A 54 33.415 4.473 -21.315 1.00 0.00 H new ATOM 0 HH22 ARG A 54 32.031 5.361 -21.963 1.00 0.00 H new ATOM 807 N PRO A 55 32.120 -2.300 -17.173 1.00 0.00 N ATOM 808 CA PRO A 55 31.779 -3.709 -17.519 1.00 0.00 C ATOM 809 C PRO A 55 31.119 -3.829 -18.894 1.00 0.00 C ATOM 810 O PRO A 55 30.397 -2.955 -19.330 1.00 0.00 O ATOM 811 CB PRO A 55 30.819 -4.148 -16.401 1.00 0.00 C ATOM 812 CG PRO A 55 30.251 -2.879 -15.847 1.00 0.00 C ATOM 813 CD PRO A 55 31.326 -1.815 -16.030 1.00 0.00 C ATOM 0 HA PRO A 55 32.669 -4.335 -17.584 1.00 0.00 H new ATOM 0 HB2 PRO A 55 30.032 -4.794 -16.790 1.00 0.00 H new ATOM 0 HB3 PRO A 55 31.344 -4.713 -15.631 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.336 -2.601 -16.370 1.00 0.00 H new ATOM 0 HG3 PRO A 55 29.994 -2.995 -14.794 1.00 0.00 H new ATOM 0 HD2 PRO A 55 30.889 -0.838 -16.234 1.00 0.00 H new ATOM 0 HD3 PRO A 55 31.939 -1.709 -15.135 1.00 0.00 H new