USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 479 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 24 HIS : no HD1:sc= -0.697 K(o=-0.05,f=-7.7!) USER MOD Set 1.2: A 43 TYR OH : rot -4:sc= 0.646 USER MOD Set 2.1: A 34 LYS NZ :NH3+ -179:sc= 0.109 (180deg=0.00638) USER MOD Set 2.2: A 58 ASN : amide:sc= 0.595 K(o=0.72,f=0.11) USER MOD Set 2.3: A 60 TYR OH : rot 60:sc= 0.0134 USER MOD Set 3.1: A 30 CYS SG : rot 60:sc= -1.35 USER MOD Set 3.2: A 33 CYS SG : rot 135:sc= 0.203 USER MOD Set 3.3: A 63 CYS SG : rot 180:sc= -3.02! USER MOD Set 4.1: A 11 LYS NZ :NH3+ -144:sc= 0.339 (180deg=0) USER MOD Set 4.2: A 14 GLN : amide:sc= -1.61 X(o=-1.3,f=-1.1) USER MOD Single : A 16 CYS SG : rot 65:sc= -0.0575 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 21 THR OG1 : rot 160:sc= -0.719! USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 30:sc=-0.00531 USER MOD Single : A 35 GLN :FLIP amide:sc= 0 F(o=-0.86,f=0) USER MOD Single : A 36 GLN : amide:sc= -0.314 X(o=-0.31,f=0) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 38:sc= 0.755 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.599 2.790 -6.591 1.00 0.00 N ATOM 157 CA PRO A 9 64.869 3.549 -6.832 1.00 0.00 C ATOM 158 C PRO A 9 66.113 2.928 -6.227 1.00 0.00 C ATOM 159 O PRO A 9 66.061 2.314 -5.198 1.00 0.00 O ATOM 160 CB PRO A 9 64.657 4.868 -6.108 1.00 0.00 C ATOM 161 CG PRO A 9 63.511 4.677 -5.198 1.00 0.00 C ATOM 162 CD PRO A 9 62.756 3.461 -5.595 1.00 0.00 C ATOM 0 HA PRO A 9 65.042 3.599 -7.907 1.00 0.00 H new ATOM 0 HB2 PRO A 9 65.550 5.151 -5.551 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.457 5.671 -6.818 1.00 0.00 H new ATOM 0 HG2 PRO A 9 63.862 4.580 -4.171 1.00 0.00 H new ATOM 0 HG3 PRO A 9 62.858 5.549 -5.231 1.00 0.00 H new ATOM 0 HD2 PRO A 9 62.571 2.815 -4.737 1.00 0.00 H new ATOM 0 HD3 PRO A 9 61.784 3.721 -6.014 1.00 0.00 H new ATOM 170 N ARG A 10 67.243 3.156 -6.833 1.00 0.00 N ATOM 171 CA ARG A 10 68.489 2.699 -6.257 1.00 0.00 C ATOM 172 C ARG A 10 69.025 3.651 -5.234 1.00 0.00 C ATOM 173 O ARG A 10 70.033 3.365 -4.600 1.00 0.00 O ATOM 174 CB ARG A 10 69.544 2.405 -7.293 1.00 0.00 C ATOM 175 CG ARG A 10 69.623 0.947 -7.639 1.00 0.00 C ATOM 176 CD ARG A 10 68.359 0.439 -8.279 1.00 0.00 C ATOM 177 NE ARG A 10 68.440 -0.987 -8.573 1.00 0.00 N ATOM 178 CZ ARG A 10 67.726 -1.603 -9.513 1.00 0.00 C ATOM 179 NH1 ARG A 10 66.922 -0.909 -10.305 1.00 0.00 N ATOM 180 NH2 ARG A 10 67.829 -2.912 -9.676 1.00 0.00 N ATOM 0 H ARG A 10 67.334 3.651 -7.720 1.00 0.00 H new ATOM 0 HA ARG A 10 68.245 1.761 -5.759 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.331 2.978 -8.196 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.513 2.740 -6.924 1.00 0.00 H new ATOM 0 HG2 ARG A 10 70.461 0.782 -8.316 1.00 0.00 H new ATOM 0 HG3 ARG A 10 69.825 0.372 -6.735 1.00 0.00 H new ATOM 0 HD2 ARG A 10 67.514 0.627 -7.616 1.00 0.00 H new ATOM 0 HD3 ARG A 10 68.170 0.991 -9.200 1.00 0.00 H new ATOM 0 HE ARG A 10 69.087 -1.550 -8.021 1.00 0.00 H new ATOM 0 HH11 ARG A 10 66.848 0.102 -10.196 1.00 0.00 H new ATOM 0 HH12 ARG A 10 66.377 -1.386 -11.023 1.00 0.00 H new ATOM 0 HH21 ARG A 10 68.457 -3.452 -9.081 1.00 0.00 H new ATOM 0 HH22 ARG A 10 67.281 -3.381 -10.397 1.00 0.00 H new ATOM 194 N LYS A 11 68.391 4.784 -5.065 1.00 0.00 N ATOM 195 CA LYS A 11 68.841 5.677 -4.069 1.00 0.00 C ATOM 196 C LYS A 11 67.928 5.702 -2.901 1.00 0.00 C ATOM 197 O LYS A 11 66.704 5.803 -3.042 1.00 0.00 O ATOM 198 CB LYS A 11 69.040 7.045 -4.586 1.00 0.00 C ATOM 199 CG LYS A 11 70.066 7.104 -5.687 1.00 0.00 C ATOM 200 CD LYS A 11 70.309 8.509 -6.084 1.00 0.00 C ATOM 201 CE LYS A 11 69.230 9.057 -6.974 1.00 0.00 C ATOM 202 NZ LYS A 11 69.488 10.458 -7.324 1.00 0.00 N ATOM 0 H LYS A 11 67.579 5.091 -5.600 1.00 0.00 H new ATOM 0 HA LYS A 11 69.811 5.300 -3.744 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.091 7.431 -4.958 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.351 7.697 -3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 11 70.997 6.647 -5.351 1.00 0.00 H new ATOM 0 HG3 LYS A 11 69.721 6.530 -6.547 1.00 0.00 H new ATOM 0 HD2 LYS A 11 70.384 9.127 -5.189 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.267 8.576 -6.599 1.00 0.00 H new ATOM 0 HE2 LYS A 11 69.167 8.459 -7.883 1.00 0.00 H new ATOM 0 HE3 LYS A 11 68.266 8.977 -6.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 68.587 10.975 -7.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 70.096 10.890 -6.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 69.964 10.503 -8.248 1.00 0.00 H new ATOM 216 N LEU A 12 68.530 5.650 -1.762 1.00 0.00 N ATOM 217 CA LEU A 12 67.871 5.653 -0.484 1.00 0.00 C ATOM 218 C LEU A 12 66.930 6.866 -0.241 1.00 0.00 C ATOM 219 O LEU A 12 65.766 6.660 0.106 1.00 0.00 O ATOM 220 CB LEU A 12 68.901 5.542 0.633 1.00 0.00 C ATOM 221 CG LEU A 12 68.363 5.742 2.030 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.347 4.694 2.370 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.464 5.705 3.016 1.00 0.00 C ATOM 0 H LEU A 12 69.546 5.602 -1.684 1.00 0.00 H new ATOM 0 HA LEU A 12 67.217 4.781 -0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.367 4.558 0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 12 69.686 6.277 0.455 1.00 0.00 H new ATOM 0 HG LEU A 12 67.881 6.719 2.066 1.00 0.00 H new ATOM 0 HD11 LEU A 12 66.976 4.861 3.381 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.517 4.749 1.665 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.808 3.708 2.311 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.060 5.851 4.018 1.00 0.00 H new ATOM 0 HD22 LEU A 12 69.967 4.739 2.964 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.178 6.498 2.794 1.00 0.00 H new ATOM 235 N PRO A 13 67.383 8.137 -0.427 1.00 0.00 N ATOM 236 CA PRO A 13 66.547 9.299 -0.108 1.00 0.00 C ATOM 237 C PRO A 13 65.330 9.376 -1.041 1.00 0.00 C ATOM 238 O PRO A 13 64.223 9.751 -0.630 1.00 0.00 O ATOM 239 CB PRO A 13 67.511 10.478 -0.284 1.00 0.00 C ATOM 240 CG PRO A 13 68.495 10.007 -1.290 1.00 0.00 C ATOM 241 CD PRO A 13 68.689 8.553 -0.995 1.00 0.00 C ATOM 0 HA PRO A 13 66.115 9.270 0.892 1.00 0.00 H new ATOM 0 HB2 PRO A 13 66.988 11.370 -0.628 1.00 0.00 H new ATOM 0 HB3 PRO A 13 67.998 10.736 0.656 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.125 10.157 -2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.434 10.554 -1.209 1.00 0.00 H new ATOM 0 HD2 PRO A 13 68.932 7.990 -1.896 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.503 8.392 -0.289 1.00 0.00 H new ATOM 249 N GLN A 14 65.544 8.962 -2.274 1.00 0.00 N ATOM 250 CA GLN A 14 64.491 8.874 -3.270 1.00 0.00 C ATOM 251 C GLN A 14 63.518 7.745 -2.953 1.00 0.00 C ATOM 252 O GLN A 14 62.317 7.873 -3.174 1.00 0.00 O ATOM 253 CB GLN A 14 65.066 8.738 -4.679 1.00 0.00 C ATOM 254 CG GLN A 14 65.207 10.069 -5.409 1.00 0.00 C ATOM 255 CD GLN A 14 65.916 9.973 -6.747 1.00 0.00 C ATOM 256 OE1 GLN A 14 66.514 10.937 -7.211 1.00 0.00 O ATOM 257 NE2 GLN A 14 65.962 8.813 -7.320 1.00 0.00 N ATOM 0 H GLN A 14 66.461 8.675 -2.617 1.00 0.00 H new ATOM 0 HA GLN A 14 63.929 9.807 -3.236 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.044 8.260 -4.619 1.00 0.00 H new ATOM 0 HB3 GLN A 14 64.424 8.079 -5.263 1.00 0.00 H new ATOM 0 HG2 GLN A 14 64.214 10.491 -5.566 1.00 0.00 H new ATOM 0 HG3 GLN A 14 65.752 10.765 -4.771 1.00 0.00 H new ATOM 0 HE21 GLN A 14 65.457 8.024 -6.916 1.00 0.00 H new ATOM 0 HE22 GLN A 14 66.504 8.688 -8.175 1.00 0.00 H new ATOM 266 N LEU A 15 64.026 6.645 -2.427 1.00 0.00 N ATOM 267 CA LEU A 15 63.188 5.568 -2.009 1.00 0.00 C ATOM 268 C LEU A 15 62.339 5.987 -0.837 1.00 0.00 C ATOM 269 O LEU A 15 61.179 5.652 -0.766 1.00 0.00 O ATOM 270 CB LEU A 15 64.020 4.396 -1.617 1.00 0.00 C ATOM 271 CG LEU A 15 63.270 3.224 -1.066 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.357 2.614 -2.109 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.239 2.237 -0.569 1.00 0.00 C ATOM 0 H LEU A 15 65.023 6.487 -2.284 1.00 0.00 H new ATOM 0 HA LEU A 15 62.540 5.294 -2.842 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.584 4.066 -2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.746 4.722 -0.873 1.00 0.00 H new ATOM 0 HG LEU A 15 62.634 3.556 -0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.827 1.765 -1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.636 3.360 -2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 15 62.950 2.277 -2.959 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.707 1.376 -0.164 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.882 1.914 -1.388 1.00 0.00 H new ATOM 0 HD23 LEU A 15 64.849 2.688 0.214 1.00 0.00 H new ATOM 285 N CYS A 16 62.924 6.709 0.075 1.00 0.00 N ATOM 286 CA CYS A 16 62.189 7.220 1.225 1.00 0.00 C ATOM 287 C CYS A 16 61.011 8.084 0.743 1.00 0.00 C ATOM 288 O CYS A 16 59.919 8.013 1.299 1.00 0.00 O ATOM 289 CB CYS A 16 63.112 8.026 2.126 1.00 0.00 C ATOM 290 SG CYS A 16 64.515 7.104 2.780 1.00 0.00 S ATOM 0 H CYS A 16 63.911 6.965 0.055 1.00 0.00 H new ATOM 0 HA CYS A 16 61.798 6.382 1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.486 8.883 1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.531 8.419 2.961 1.00 0.00 H new ATOM 0 HG CYS A 16 65.293 6.746 1.802 1.00 0.00 H new ATOM 296 N THR A 17 61.252 8.851 -0.320 1.00 0.00 N ATOM 297 CA THR A 17 60.232 9.631 -0.998 1.00 0.00 C ATOM 298 C THR A 17 59.081 8.725 -1.460 1.00 0.00 C ATOM 299 O THR A 17 57.897 9.054 -1.299 1.00 0.00 O ATOM 300 CB THR A 17 60.874 10.368 -2.197 1.00 0.00 C ATOM 301 OG1 THR A 17 61.594 11.525 -1.754 1.00 0.00 O ATOM 302 CG2 THR A 17 59.886 10.700 -3.312 1.00 0.00 C ATOM 0 H THR A 17 62.178 8.945 -0.736 1.00 0.00 H new ATOM 0 HA THR A 17 59.816 10.367 -0.310 1.00 0.00 H new ATOM 0 HB THR A 17 61.584 9.673 -2.645 1.00 0.00 H new ATOM 0 HG1 THR A 17 61.994 11.977 -2.526 1.00 0.00 H new ATOM 0 HG21 THR A 17 60.407 11.216 -4.118 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.446 9.779 -3.695 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.098 11.343 -2.920 1.00 0.00 H new ATOM 310 N GLU A 18 59.450 7.585 -1.986 1.00 0.00 N ATOM 311 CA GLU A 18 58.535 6.575 -2.436 1.00 0.00 C ATOM 312 C GLU A 18 57.692 6.023 -1.309 1.00 0.00 C ATOM 313 O GLU A 18 56.481 5.943 -1.422 1.00 0.00 O ATOM 314 CB GLU A 18 59.319 5.510 -3.085 1.00 0.00 C ATOM 315 CG GLU A 18 59.841 5.938 -4.425 1.00 0.00 C ATOM 316 CD GLU A 18 58.739 6.215 -5.411 1.00 0.00 C ATOM 317 OE1 GLU A 18 57.875 5.340 -5.613 1.00 0.00 O ATOM 318 OE2 GLU A 18 58.716 7.299 -6.006 1.00 0.00 O ATOM 0 H GLU A 18 60.429 7.329 -2.116 1.00 0.00 H new ATOM 0 HA GLU A 18 57.834 7.015 -3.145 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.154 5.231 -2.442 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.697 4.623 -3.204 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.450 6.834 -4.305 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.493 5.160 -4.823 1.00 0.00 H new ATOM 325 N LEU A 19 58.341 5.655 -0.211 1.00 0.00 N ATOM 326 CA LEU A 19 57.660 5.236 0.997 1.00 0.00 C ATOM 327 C LEU A 19 56.942 6.384 1.678 1.00 0.00 C ATOM 328 O LEU A 19 56.277 6.175 2.691 1.00 0.00 O ATOM 329 CB LEU A 19 58.642 4.626 1.980 1.00 0.00 C ATOM 330 CG LEU A 19 59.169 3.229 1.690 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.315 3.245 0.730 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.550 2.554 2.957 1.00 0.00 C ATOM 0 H LEU A 19 59.358 5.640 -0.138 1.00 0.00 H new ATOM 0 HA LEU A 19 56.920 4.495 0.694 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.498 5.296 2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.165 4.606 2.960 1.00 0.00 H new ATOM 0 HG LEU A 19 58.366 2.666 1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.657 2.225 0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 19 59.994 3.688 -0.213 1.00 0.00 H new ATOM 0 HD13 LEU A 19 61.131 3.834 1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.926 1.555 2.738 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.326 3.132 3.458 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.678 2.479 3.606 1.00 0.00 H new ATOM 344 N GLN A 20 57.113 7.594 1.137 1.00 0.00 N ATOM 345 CA GLN A 20 56.422 8.792 1.592 1.00 0.00 C ATOM 346 C GLN A 20 56.834 9.145 3.011 1.00 0.00 C ATOM 347 O GLN A 20 56.130 9.846 3.728 1.00 0.00 O ATOM 348 CB GLN A 20 54.925 8.565 1.481 1.00 0.00 C ATOM 349 CG GLN A 20 54.459 8.288 0.065 1.00 0.00 C ATOM 350 CD GLN A 20 52.998 7.974 -0.010 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.413 7.453 0.940 1.00 0.00 O ATOM 352 NE2 GLN A 20 52.403 8.247 -1.133 1.00 0.00 N ATOM 0 H GLN A 20 57.748 7.765 0.357 1.00 0.00 H new ATOM 0 HA GLN A 20 56.697 9.639 0.964 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.644 7.726 2.118 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.403 9.443 1.862 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.673 9.155 -0.560 1.00 0.00 H new ATOM 0 HG3 GLN A 20 55.028 7.453 -0.344 1.00 0.00 H new ATOM 0 HE21 GLN A 20 52.925 8.679 -1.895 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.414 8.029 -1.252 1.00 0.00 H new ATOM 361 N THR A 21 58.005 8.718 3.367 1.00 0.00 N ATOM 362 CA THR A 21 58.527 8.909 4.676 1.00 0.00 C ATOM 363 C THR A 21 59.975 9.389 4.522 1.00 0.00 C ATOM 364 O THR A 21 60.365 9.813 3.435 1.00 0.00 O ATOM 365 CB THR A 21 58.435 7.580 5.503 1.00 0.00 C ATOM 366 OG1 THR A 21 58.760 7.831 6.870 1.00 0.00 O ATOM 367 CG2 THR A 21 59.378 6.504 4.959 1.00 0.00 C ATOM 0 H THR A 21 58.635 8.217 2.740 1.00 0.00 H new ATOM 0 HA THR A 21 57.950 9.653 5.225 1.00 0.00 H new ATOM 0 HB THR A 21 57.411 7.216 5.418 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.402 7.110 7.429 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.283 5.600 5.560 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.117 6.281 3.924 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.406 6.864 5.005 1.00 0.00 H new ATOM 375 N THR A 22 60.754 9.362 5.557 1.00 0.00 N ATOM 376 CA THR A 22 62.113 9.783 5.421 1.00 0.00 C ATOM 377 C THR A 22 63.035 8.682 5.936 1.00 0.00 C ATOM 378 O THR A 22 62.552 7.653 6.422 1.00 0.00 O ATOM 379 CB THR A 22 62.360 11.079 6.192 1.00 0.00 C ATOM 380 OG1 THR A 22 61.105 11.781 6.339 1.00 0.00 O ATOM 381 CG2 THR A 22 63.293 11.970 5.382 1.00 0.00 C ATOM 0 H THR A 22 60.479 9.058 6.491 1.00 0.00 H new ATOM 0 HA THR A 22 62.321 9.972 4.368 1.00 0.00 H new ATOM 0 HB THR A 22 62.794 10.848 7.165 1.00 0.00 H new ATOM 0 HG1 THR A 22 61.252 12.614 6.834 1.00 0.00 H new ATOM 0 HG21 THR A 22 63.474 12.897 5.926 1.00 0.00 H new ATOM 0 HG22 THR A 22 64.239 11.454 5.220 1.00 0.00 H new ATOM 0 HG23 THR A 22 62.834 12.198 4.420 1.00 0.00 H new ATOM 389 N ILE A 23 64.354 8.908 5.874 1.00 0.00 N ATOM 390 CA ILE A 23 65.357 7.946 6.323 1.00 0.00 C ATOM 391 C ILE A 23 65.200 7.659 7.813 1.00 0.00 C ATOM 392 O ILE A 23 65.588 6.628 8.342 1.00 0.00 O ATOM 393 CB ILE A 23 66.758 8.510 6.139 1.00 0.00 C ATOM 394 CG1 ILE A 23 66.889 9.096 4.758 1.00 0.00 C ATOM 395 CG2 ILE A 23 67.792 7.401 6.349 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.304 9.353 4.309 1.00 0.00 C ATOM 0 H ILE A 23 64.753 9.772 5.507 1.00 0.00 H new ATOM 0 HA ILE A 23 65.216 7.041 5.733 1.00 0.00 H new ATOM 0 HB ILE A 23 66.934 9.296 6.873 1.00 0.00 H new ATOM 0 HG12 ILE A 23 66.415 8.421 4.046 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.336 10.035 4.724 1.00 0.00 H new ATOM 0 HG21 ILE A 23 68.794 7.808 6.216 1.00 0.00 H new ATOM 0 HG22 ILE A 23 67.694 6.999 7.357 1.00 0.00 H new ATOM 0 HG23 ILE A 23 67.625 6.605 5.623 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.296 9.774 3.304 1.00 0.00 H new ATOM 0 HD12 ILE A 23 68.781 10.055 4.993 1.00 0.00 H new ATOM 0 HD13 ILE A 23 68.860 8.416 4.305 1.00 0.00 H new ATOM 408 N HIS A 24 64.560 8.586 8.435 1.00 0.00 N ATOM 409 CA HIS A 24 64.399 8.697 9.852 1.00 0.00 C ATOM 410 C HIS A 24 63.280 7.768 10.311 1.00 0.00 C ATOM 411 O HIS A 24 62.962 7.674 11.494 1.00 0.00 O ATOM 412 CB HIS A 24 63.999 10.163 10.152 1.00 0.00 C ATOM 413 CG HIS A 24 64.732 11.199 9.321 1.00 0.00 C ATOM 414 ND1 HIS A 24 65.925 10.945 8.689 1.00 0.00 N ATOM 415 CD2 HIS A 24 64.308 12.363 8.848 1.00 0.00 C ATOM 416 CE1 HIS A 24 66.171 11.911 7.825 1.00 0.00 C ATOM 417 NE2 HIS A 24 65.217 12.830 7.884 1.00 0.00 N ATOM 0 H HIS A 24 64.099 9.345 7.934 1.00 0.00 H new ATOM 0 HA HIS A 24 65.318 8.425 10.371 1.00 0.00 H new ATOM 0 HB2 HIS A 24 62.928 10.275 9.986 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.181 10.367 11.207 1.00 0.00 H new ATOM 0 HD2 HIS A 24 63.406 12.872 9.155 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.025 11.948 7.165 1.00 0.00 H new ATOM 0 HE2 HIS A 24 65.156 13.693 7.344 1.00 0.00 H new ATOM 425 N ASP A 25 62.675 7.106 9.354 1.00 0.00 N ATOM 426 CA ASP A 25 61.537 6.257 9.622 1.00 0.00 C ATOM 427 C ASP A 25 61.526 5.005 8.740 1.00 0.00 C ATOM 428 O ASP A 25 61.063 3.947 9.168 1.00 0.00 O ATOM 429 CB ASP A 25 60.273 7.063 9.396 1.00 0.00 C ATOM 430 CG ASP A 25 59.011 6.325 9.785 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.730 6.188 11.000 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.263 5.889 8.883 1.00 0.00 O ATOM 0 H ASP A 25 62.954 7.139 8.374 1.00 0.00 H new ATOM 0 HA ASP A 25 61.597 5.915 10.655 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.334 7.989 9.968 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.212 7.342 8.344 1.00 0.00 H new ATOM 437 N ILE A 26 62.036 5.136 7.518 1.00 0.00 N ATOM 438 CA ILE A 26 62.069 4.055 6.517 1.00 0.00 C ATOM 439 C ILE A 26 62.597 2.725 7.041 1.00 0.00 C ATOM 440 O ILE A 26 63.616 2.657 7.746 1.00 0.00 O ATOM 441 CB ILE A 26 62.890 4.462 5.254 1.00 0.00 C ATOM 442 CG1 ILE A 26 62.943 3.306 4.242 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.307 4.841 5.656 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.536 3.662 2.908 1.00 0.00 C ATOM 0 H ILE A 26 62.446 6.008 7.183 1.00 0.00 H new ATOM 0 HA ILE A 26 61.022 3.905 6.254 1.00 0.00 H new ATOM 0 HB ILE A 26 62.398 5.316 4.789 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.521 2.490 4.675 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.931 2.932 4.086 1.00 0.00 H new ATOM 0 HG21 ILE A 26 64.874 5.124 4.769 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.276 5.681 6.350 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.788 3.990 6.138 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.531 2.784 2.262 1.00 0.00 H new ATOM 0 HD12 ILE A 26 62.946 4.455 2.448 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.561 4.005 3.046 1.00 0.00 H new ATOM 456 N ILE A 27 61.876 1.678 6.726 1.00 0.00 N ATOM 457 CA ILE A 27 62.319 0.381 7.003 1.00 0.00 C ATOM 458 C ILE A 27 62.940 -0.192 5.795 1.00 0.00 C ATOM 459 O ILE A 27 62.297 -0.365 4.760 1.00 0.00 O ATOM 460 CB ILE A 27 61.216 -0.511 7.578 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.757 0.032 8.931 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.668 -1.960 7.688 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.833 0.046 10.010 1.00 0.00 C ATOM 0 H ILE A 27 60.965 1.727 6.269 1.00 0.00 H new ATOM 0 HA ILE A 27 63.073 0.435 7.788 1.00 0.00 H new ATOM 0 HB ILE A 27 60.370 -0.494 6.891 1.00 0.00 H new ATOM 0 HG12 ILE A 27 60.387 1.048 8.793 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.917 -0.568 9.282 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.859 -2.563 8.100 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.933 -2.335 6.699 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.537 -2.021 8.344 1.00 0.00 H new ATOM 0 HD11 ILE A 27 61.416 0.447 10.934 1.00 0.00 H new ATOM 0 HD12 ILE A 27 62.188 -0.970 10.183 1.00 0.00 H new ATOM 0 HD13 ILE A 27 62.665 0.671 9.686 1.00 0.00 H new ATOM 475 N LEU A 28 64.195 -0.425 5.922 1.00 0.00 N ATOM 476 CA LEU A 28 64.970 -0.968 4.905 1.00 0.00 C ATOM 477 C LEU A 28 65.660 -2.129 5.460 1.00 0.00 C ATOM 478 O LEU A 28 66.138 -2.050 6.607 1.00 0.00 O ATOM 479 CB LEU A 28 65.979 0.042 4.464 1.00 0.00 C ATOM 480 CG LEU A 28 66.007 0.214 2.985 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.584 0.432 2.530 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.858 1.388 2.624 1.00 0.00 C ATOM 0 H LEU A 28 64.716 -0.230 6.777 1.00 0.00 H new ATOM 0 HA LEU A 28 64.354 -1.252 4.052 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.758 1.000 4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.967 -0.262 4.810 1.00 0.00 H new ATOM 0 HG LEU A 28 66.430 -0.665 2.499 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.564 0.563 1.448 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.978 -0.432 2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.181 1.323 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.873 1.507 1.541 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.449 2.288 3.082 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.873 1.226 2.986 1.00 0.00 H new ATOM 494 N GLU A 29 65.724 -3.218 4.759 1.00 0.00 N ATOM 495 CA GLU A 29 66.451 -4.311 5.402 1.00 0.00 C ATOM 496 C GLU A 29 67.589 -4.762 4.614 1.00 0.00 C ATOM 497 O GLU A 29 67.909 -4.120 3.692 1.00 0.00 O ATOM 498 CB GLU A 29 65.588 -5.437 5.844 1.00 0.00 C ATOM 499 CG GLU A 29 64.649 -5.927 4.886 1.00 0.00 C ATOM 500 CD GLU A 29 63.621 -6.876 5.440 1.00 0.00 C ATOM 501 OE1 GLU A 29 62.580 -6.418 5.943 1.00 0.00 O ATOM 502 OE2 GLU A 29 63.814 -8.102 5.344 1.00 0.00 O ATOM 0 H GLU A 29 65.332 -3.387 3.833 1.00 0.00 H new ATOM 0 HA GLU A 29 66.849 -3.881 6.321 1.00 0.00 H new ATOM 0 HB2 GLU A 29 66.231 -6.263 6.146 1.00 0.00 H new ATOM 0 HB3 GLU A 29 65.039 -5.120 6.731 1.00 0.00 H new ATOM 0 HG2 GLU A 29 64.134 -5.078 4.435 1.00 0.00 H new ATOM 0 HG3 GLU A 29 65.194 -6.430 4.087 1.00 0.00 H new ATOM 509 N CYS A 30 68.325 -5.734 5.074 1.00 0.00 N ATOM 510 CA CYS A 30 69.243 -6.355 4.254 1.00 0.00 C ATOM 511 C CYS A 30 68.571 -7.130 3.182 1.00 0.00 C ATOM 512 O CYS A 30 67.590 -7.852 3.391 1.00 0.00 O ATOM 513 CB CYS A 30 70.032 -7.326 4.985 1.00 0.00 C ATOM 514 SG CYS A 30 70.933 -6.714 6.347 1.00 0.00 S ATOM 0 H CYS A 30 68.283 -6.094 6.027 1.00 0.00 H new ATOM 0 HA CYS A 30 69.862 -5.555 3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 30 69.366 -8.112 5.340 1.00 0.00 H new ATOM 0 HB3 CYS A 30 70.732 -7.791 4.291 1.00 0.00 H new ATOM 0 HG CYS A 30 70.114 -6.188 7.208 1.00 0.00 H new ATOM 519 N VAL A 31 69.148 -7.020 2.094 1.00 0.00 N ATOM 520 CA VAL A 31 68.814 -7.767 0.932 1.00 0.00 C ATOM 521 C VAL A 31 69.380 -9.180 1.112 1.00 0.00 C ATOM 522 O VAL A 31 68.742 -10.171 0.836 1.00 0.00 O ATOM 523 CB VAL A 31 69.403 -6.996 -0.314 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.671 -6.359 0.017 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.635 -7.829 -1.509 1.00 0.00 C ATOM 0 H VAL A 31 69.922 -6.372 1.946 1.00 0.00 H new ATOM 0 HA VAL A 31 67.741 -7.868 0.772 1.00 0.00 H new ATOM 0 HB VAL A 31 68.629 -6.268 -0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 31 71.055 -5.835 -0.859 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.520 -5.647 0.828 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.389 -7.118 0.329 1.00 0.00 H new ATOM 0 HG21 VAL A 31 70.040 -7.211 -2.310 1.00 0.00 H new ATOM 0 HG22 VAL A 31 70.344 -8.621 -1.268 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.693 -8.271 -1.833 1.00 0.00 H new ATOM 535 N TYR A 32 70.507 -9.217 1.732 1.00 0.00 N ATOM 536 CA TYR A 32 71.284 -10.412 1.896 1.00 0.00 C ATOM 537 C TYR A 32 71.018 -11.139 3.241 1.00 0.00 C ATOM 538 O TYR A 32 70.968 -12.362 3.272 1.00 0.00 O ATOM 539 CB TYR A 32 72.758 -10.047 1.771 1.00 0.00 C ATOM 540 CG TYR A 32 73.022 -9.199 0.545 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.554 -9.597 -0.697 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.731 -7.997 0.634 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.780 -8.854 -1.804 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.965 -7.214 -0.484 1.00 0.00 C ATOM 545 CZ TYR A 32 73.483 -7.656 -1.716 1.00 0.00 C ATOM 546 OH TYR A 32 73.709 -6.916 -2.853 1.00 0.00 O ATOM 0 H TYR A 32 70.934 -8.393 2.156 1.00 0.00 H new ATOM 0 HA TYR A 32 70.988 -11.114 1.117 1.00 0.00 H new ATOM 0 HB2 TYR A 32 73.076 -9.507 2.663 1.00 0.00 H new ATOM 0 HB3 TYR A 32 73.355 -10.957 1.720 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.998 -10.519 -0.783 1.00 0.00 H new ATOM 0 HD2 TYR A 32 74.104 -7.673 1.594 1.00 0.00 H new ATOM 0 HE1 TYR A 32 72.413 -9.192 -2.762 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.508 -6.284 -0.404 1.00 0.00 H new ATOM 0 HH TYR A 32 72.977 -7.061 -3.488 1.00 0.00 H new ATOM 556 N CYS A 33 70.832 -10.383 4.338 1.00 0.00 N ATOM 557 CA CYS A 33 70.648 -10.984 5.673 1.00 0.00 C ATOM 558 C CYS A 33 69.172 -10.979 6.092 1.00 0.00 C ATOM 559 O CYS A 33 68.782 -11.723 7.007 1.00 0.00 O ATOM 560 CB CYS A 33 71.380 -10.178 6.772 1.00 0.00 C ATOM 561 SG CYS A 33 73.107 -9.670 6.487 1.00 0.00 S ATOM 0 H CYS A 33 70.805 -9.363 4.328 1.00 0.00 H new ATOM 0 HA CYS A 33 71.044 -11.996 5.587 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.798 -9.276 6.962 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.357 -10.771 7.686 1.00 0.00 H new ATOM 0 HG CYS A 33 73.256 -8.426 6.835 1.00 0.00 H new ATOM 566 N LYS A 34 68.365 -10.135 5.428 1.00 0.00 N ATOM 567 CA LYS A 34 67.007 -9.835 5.852 1.00 0.00 C ATOM 568 C LYS A 34 66.981 -9.220 7.263 1.00 0.00 C ATOM 569 O LYS A 34 66.014 -9.376 8.019 1.00 0.00 O ATOM 570 CB LYS A 34 66.130 -11.067 5.737 1.00 0.00 C ATOM 571 CG LYS A 34 65.470 -11.260 4.381 1.00 0.00 C ATOM 572 CD LYS A 34 66.388 -11.094 3.181 1.00 0.00 C ATOM 573 CE LYS A 34 65.663 -11.474 1.889 1.00 0.00 C ATOM 574 NZ LYS A 34 64.331 -10.811 1.756 1.00 0.00 N ATOM 0 H LYS A 34 68.647 -9.645 4.579 1.00 0.00 H new ATOM 0 HA LYS A 34 66.594 -9.080 5.183 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.734 -11.947 5.959 1.00 0.00 H new ATOM 0 HB3 LYS A 34 65.352 -11.014 6.499 1.00 0.00 H new ATOM 0 HG2 LYS A 34 65.032 -12.258 4.347 1.00 0.00 H new ATOM 0 HG3 LYS A 34 64.649 -10.549 4.291 1.00 0.00 H new ATOM 0 HD2 LYS A 34 66.732 -10.062 3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.273 -11.718 3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 34 66.285 -11.204 1.036 1.00 0.00 H new ATOM 0 HE3 LYS A 34 65.530 -12.555 1.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 63.878 -11.117 0.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 63.730 -11.075 2.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 64.457 -9.779 1.741 1.00 0.00 H new ATOM 588 N GLN A 35 68.025 -8.493 7.594 1.00 0.00 N ATOM 589 CA GLN A 35 68.154 -7.842 8.831 1.00 0.00 C ATOM 590 C GLN A 35 67.823 -6.381 8.642 1.00 0.00 C ATOM 591 O GLN A 35 68.415 -5.700 7.835 1.00 0.00 O ATOM 592 CB GLN A 35 69.577 -8.098 9.332 1.00 0.00 C ATOM 593 CG GLN A 35 70.262 -6.996 10.092 1.00 0.00 C ATOM 594 CD GLN A 35 69.707 -6.716 11.478 1.00 0.00 C ATOM 595 OE1 GLN A 35 69.199 -7.725 12.145 1.00 0.00 O flip ATOM 596 NE2 GLN A 35 69.778 -5.592 11.960 1.00 0.00 N flip ATOM 0 H GLN A 35 68.821 -8.349 6.973 1.00 0.00 H new ATOM 0 HA GLN A 35 67.465 -8.217 9.587 1.00 0.00 H new ATOM 0 HB2 GLN A 35 69.553 -8.981 9.971 1.00 0.00 H new ATOM 0 HB3 GLN A 35 70.196 -8.345 8.470 1.00 0.00 H new ATOM 0 HG2 GLN A 35 71.319 -7.246 10.186 1.00 0.00 H new ATOM 0 HG3 GLN A 35 70.202 -6.080 9.504 1.00 0.00 H new ATOM 0 HE21 GLN A 35 70.179 -4.828 11.416 1.00 0.00 H new ATOM 0 HE22 GLN A 35 69.437 -5.420 12.906 1.00 0.00 H new ATOM 605 N GLN A 36 66.837 -5.942 9.340 1.00 0.00 N ATOM 606 CA GLN A 36 66.376 -4.614 9.277 1.00 0.00 C ATOM 607 C GLN A 36 67.377 -3.685 9.861 1.00 0.00 C ATOM 608 O GLN A 36 67.594 -3.674 11.065 1.00 0.00 O ATOM 609 CB GLN A 36 65.056 -4.557 9.962 1.00 0.00 C ATOM 610 CG GLN A 36 63.961 -5.102 9.095 1.00 0.00 C ATOM 611 CD GLN A 36 62.704 -5.443 9.856 1.00 0.00 C ATOM 612 OE1 GLN A 36 62.538 -6.578 10.325 1.00 0.00 O ATOM 613 NE2 GLN A 36 61.829 -4.487 10.014 1.00 0.00 N ATOM 0 H GLN A 36 66.314 -6.525 9.993 1.00 0.00 H new ATOM 0 HA GLN A 36 66.244 -4.292 8.244 1.00 0.00 H new ATOM 0 HB2 GLN A 36 65.103 -5.125 10.891 1.00 0.00 H new ATOM 0 HB3 GLN A 36 64.829 -3.525 10.231 1.00 0.00 H new ATOM 0 HG2 GLN A 36 63.722 -4.371 8.323 1.00 0.00 H new ATOM 0 HG3 GLN A 36 64.322 -5.996 8.586 1.00 0.00 H new ATOM 0 HE21 GLN A 36 62.002 -3.566 9.612 1.00 0.00 H new ATOM 0 HE22 GLN A 36 60.972 -4.662 10.539 1.00 0.00 H new ATOM 622 N LEU A 37 67.995 -2.935 8.983 1.00 0.00 N ATOM 623 CA LEU A 37 69.074 -2.065 9.315 1.00 0.00 C ATOM 624 C LEU A 37 68.796 -1.120 10.443 1.00 0.00 C ATOM 625 O LEU A 37 67.713 -0.535 10.543 1.00 0.00 O ATOM 626 CB LEU A 37 69.564 -1.275 8.116 1.00 0.00 C ATOM 627 CG LEU A 37 70.618 -1.921 7.229 1.00 0.00 C ATOM 628 CD1 LEU A 37 70.059 -3.058 6.402 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.295 -0.871 6.375 1.00 0.00 C ATOM 0 H LEU A 37 67.748 -2.919 7.994 1.00 0.00 H new ATOM 0 HA LEU A 37 69.854 -2.746 9.655 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.701 -1.039 7.494 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.965 -0.328 8.478 1.00 0.00 H new ATOM 0 HG LEU A 37 71.371 -2.371 7.876 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.851 -3.484 5.787 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.659 -3.827 7.063 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.263 -2.683 5.759 1.00 0.00 H new ATOM 0 HD21 LEU A 37 72.047 -1.345 5.744 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.553 -0.379 5.747 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.773 -0.132 7.018 1.00 0.00 H new ATOM 641 N LEU A 38 69.800 -0.994 11.294 1.00 0.00 N ATOM 642 CA LEU A 38 69.841 -0.049 12.350 1.00 0.00 C ATOM 643 C LEU A 38 69.746 1.285 11.668 1.00 0.00 C ATOM 644 O LEU A 38 70.453 1.480 10.691 1.00 0.00 O ATOM 645 CB LEU A 38 71.207 -0.171 12.974 1.00 0.00 C ATOM 646 CG LEU A 38 71.318 0.012 14.463 1.00 0.00 C ATOM 647 CD1 LEU A 38 72.719 -0.345 14.888 1.00 0.00 C ATOM 648 CD2 LEU A 38 70.973 1.428 14.890 1.00 0.00 C ATOM 0 H LEU A 38 70.633 -1.580 11.249 1.00 0.00 H new ATOM 0 HA LEU A 38 69.062 -0.184 13.101 1.00 0.00 H new ATOM 0 HB2 LEU A 38 71.601 -1.157 12.728 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.859 0.561 12.497 1.00 0.00 H new ATOM 0 HG LEU A 38 70.598 -0.645 14.951 1.00 0.00 H new ATOM 0 HD11 LEU A 38 72.816 -0.217 15.966 1.00 0.00 H new ATOM 0 HD12 LEU A 38 72.926 -1.383 14.625 1.00 0.00 H new ATOM 0 HD13 LEU A 38 73.430 0.306 14.380 1.00 0.00 H new ATOM 0 HD21 LEU A 38 71.067 1.515 15.973 1.00 0.00 H new ATOM 0 HD22 LEU A 38 71.655 2.129 14.410 1.00 0.00 H new ATOM 0 HD23 LEU A 38 69.949 1.658 14.595 1.00 0.00 H new ATOM 660 N ARG A 39 68.887 2.174 12.126 1.00 0.00 N ATOM 661 CA ARG A 39 68.669 3.451 11.434 1.00 0.00 C ATOM 662 C ARG A 39 69.987 4.196 11.131 1.00 0.00 C ATOM 663 O ARG A 39 70.102 4.865 10.116 1.00 0.00 O ATOM 664 CB ARG A 39 67.708 4.335 12.197 1.00 0.00 C ATOM 665 CG ARG A 39 67.273 5.561 11.421 1.00 0.00 C ATOM 666 CD ARG A 39 66.290 6.374 12.212 1.00 0.00 C ATOM 667 NE ARG A 39 65.098 5.599 12.538 1.00 0.00 N ATOM 668 CZ ARG A 39 64.398 5.724 13.663 1.00 0.00 C ATOM 669 NH1 ARG A 39 64.734 6.638 14.565 1.00 0.00 N ATOM 670 NH2 ARG A 39 63.354 4.946 13.879 1.00 0.00 N ATOM 0 H ARG A 39 68.326 2.047 12.969 1.00 0.00 H new ATOM 0 HA ARG A 39 68.217 3.207 10.473 1.00 0.00 H new ATOM 0 HB2 ARG A 39 66.827 3.753 12.467 1.00 0.00 H new ATOM 0 HB3 ARG A 39 68.178 4.651 13.128 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.143 6.171 11.178 1.00 0.00 H new ATOM 0 HG3 ARG A 39 66.823 5.257 10.476 1.00 0.00 H new ATOM 0 HD2 ARG A 39 66.761 6.724 13.131 1.00 0.00 H new ATOM 0 HD3 ARG A 39 66.006 7.259 11.643 1.00 0.00 H new ATOM 0 HE ARG A 39 64.778 4.912 11.855 1.00 0.00 H new ATOM 0 HH11 ARG A 39 65.533 7.250 14.398 1.00 0.00 H new ATOM 0 HH12 ARG A 39 64.193 6.729 15.425 1.00 0.00 H new ATOM 0 HH21 ARG A 39 63.084 4.250 13.184 1.00 0.00 H new ATOM 0 HH22 ARG A 39 62.817 5.041 14.741 1.00 0.00 H new ATOM 684 N ARG A 40 70.987 4.029 11.994 1.00 0.00 N ATOM 685 CA ARG A 40 72.285 4.609 11.781 1.00 0.00 C ATOM 686 C ARG A 40 72.949 4.028 10.541 1.00 0.00 C ATOM 687 O ARG A 40 73.457 4.767 9.708 1.00 0.00 O ATOM 688 CB ARG A 40 73.145 4.399 13.000 1.00 0.00 C ATOM 689 CG ARG A 40 72.634 5.105 14.232 1.00 0.00 C ATOM 690 CD ARG A 40 72.431 6.599 13.974 1.00 0.00 C ATOM 691 NE ARG A 40 73.632 7.229 13.402 1.00 0.00 N ATOM 692 CZ ARG A 40 73.650 8.345 12.648 1.00 0.00 C ATOM 693 NH1 ARG A 40 72.564 9.094 12.528 1.00 0.00 N ATOM 694 NH2 ARG A 40 74.774 8.731 12.072 1.00 0.00 N ATOM 0 H ARG A 40 70.908 3.487 12.854 1.00 0.00 H new ATOM 0 HA ARG A 40 72.164 5.680 11.616 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.213 3.331 13.206 1.00 0.00 H new ATOM 0 HB3 ARG A 40 74.155 4.747 12.785 1.00 0.00 H new ATOM 0 HG2 ARG A 40 71.691 4.657 14.546 1.00 0.00 H new ATOM 0 HG3 ARG A 40 73.340 4.968 15.051 1.00 0.00 H new ATOM 0 HD2 ARG A 40 71.590 6.738 13.294 1.00 0.00 H new ATOM 0 HD3 ARG A 40 72.171 7.096 14.909 1.00 0.00 H new ATOM 0 HE ARG A 40 74.528 6.782 13.593 1.00 0.00 H new ATOM 0 HH11 ARG A 40 71.705 8.827 13.009 1.00 0.00 H new ATOM 0 HH12 ARG A 40 72.587 9.937 11.955 1.00 0.00 H new ATOM 0 HH21 ARG A 40 75.626 8.184 12.199 1.00 0.00 H new ATOM 0 HH22 ARG A 40 74.790 9.576 11.501 1.00 0.00 H new ATOM 708 N GLU A 41 72.889 2.706 10.411 1.00 0.00 N ATOM 709 CA GLU A 41 73.414 2.008 9.220 1.00 0.00 C ATOM 710 C GLU A 41 72.632 2.480 7.986 1.00 0.00 C ATOM 711 O GLU A 41 73.171 2.587 6.888 1.00 0.00 O ATOM 712 CB GLU A 41 73.250 0.470 9.347 1.00 0.00 C ATOM 713 CG GLU A 41 73.904 -0.206 10.555 1.00 0.00 C ATOM 714 CD GLU A 41 75.300 0.232 10.831 1.00 0.00 C ATOM 715 OE1 GLU A 41 76.188 -0.079 10.054 1.00 0.00 O ATOM 716 OE2 GLU A 41 75.528 0.886 11.879 1.00 0.00 O ATOM 0 H GLU A 41 72.483 2.087 11.112 1.00 0.00 H new ATOM 0 HA GLU A 41 74.475 2.239 9.128 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.184 0.245 9.370 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.653 0.012 8.444 1.00 0.00 H new ATOM 0 HG2 GLU A 41 73.295 -0.011 11.438 1.00 0.00 H new ATOM 0 HG3 GLU A 41 73.900 -1.285 10.397 1.00 0.00 H new ATOM 723 N VAL A 42 71.348 2.761 8.189 1.00 0.00 N ATOM 724 CA VAL A 42 70.499 3.251 7.116 1.00 0.00 C ATOM 725 C VAL A 42 70.968 4.658 6.684 1.00 0.00 C ATOM 726 O VAL A 42 71.072 4.930 5.504 1.00 0.00 O ATOM 727 CB VAL A 42 68.981 3.289 7.490 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.140 3.444 6.247 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.558 2.030 8.202 1.00 0.00 C ATOM 0 H VAL A 42 70.876 2.657 9.087 1.00 0.00 H new ATOM 0 HA VAL A 42 70.597 2.545 6.292 1.00 0.00 H new ATOM 0 HB VAL A 42 68.832 4.140 8.154 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.086 3.469 6.522 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.405 4.373 5.742 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.321 2.603 5.578 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.498 2.090 8.447 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.733 1.170 7.556 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.137 1.918 9.119 1.00 0.00 H new ATOM 739 N TYR A 43 71.266 5.549 7.649 1.00 0.00 N ATOM 740 CA TYR A 43 71.808 6.881 7.308 1.00 0.00 C ATOM 741 C TYR A 43 73.086 6.791 6.531 1.00 0.00 C ATOM 742 O TYR A 43 73.280 7.559 5.594 1.00 0.00 O ATOM 743 CB TYR A 43 72.045 7.769 8.523 1.00 0.00 C ATOM 744 CG TYR A 43 70.791 8.254 9.153 1.00 0.00 C ATOM 745 CD1 TYR A 43 69.957 9.105 8.469 1.00 0.00 C ATOM 746 CD2 TYR A 43 70.428 7.857 10.416 1.00 0.00 C ATOM 747 CE1 TYR A 43 68.793 9.540 9.029 1.00 0.00 C ATOM 748 CE2 TYR A 43 69.265 8.294 10.983 1.00 0.00 C ATOM 749 CZ TYR A 43 68.450 9.132 10.281 1.00 0.00 C ATOM 750 OH TYR A 43 67.279 9.565 10.826 1.00 0.00 O ATOM 0 H TYR A 43 71.145 5.379 8.647 1.00 0.00 H new ATOM 0 HA TYR A 43 71.033 7.338 6.693 1.00 0.00 H new ATOM 0 HB2 TYR A 43 72.623 7.214 9.262 1.00 0.00 H new ATOM 0 HB3 TYR A 43 72.648 8.626 8.225 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.227 9.433 7.476 1.00 0.00 H new ATOM 0 HD2 TYR A 43 71.072 7.189 10.969 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.144 10.207 8.480 1.00 0.00 H new ATOM 0 HE2 TYR A 43 68.993 7.978 11.979 1.00 0.00 H new ATOM 0 HH TYR A 43 66.854 10.208 10.220 1.00 0.00 H new ATOM 760 N ASP A 44 73.939 5.827 6.896 1.00 0.00 N ATOM 761 CA ASP A 44 75.235 5.612 6.269 1.00 0.00 C ATOM 762 C ASP A 44 75.104 5.509 4.805 1.00 0.00 C ATOM 763 O ASP A 44 75.882 6.075 4.060 1.00 0.00 O ATOM 764 CB ASP A 44 75.865 4.324 6.769 1.00 0.00 C ATOM 765 CG ASP A 44 76.324 4.378 8.205 1.00 0.00 C ATOM 766 OD1 ASP A 44 76.693 5.485 8.697 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.406 3.325 8.850 1.00 0.00 O ATOM 0 H ASP A 44 73.739 5.167 7.648 1.00 0.00 H new ATOM 0 HA ASP A 44 75.861 6.466 6.528 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.144 3.514 6.660 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.718 4.080 6.135 1.00 0.00 H new ATOM 772 N PHE A 45 74.088 4.840 4.415 1.00 0.00 N ATOM 773 CA PHE A 45 73.803 4.548 3.065 1.00 0.00 C ATOM 774 C PHE A 45 73.717 5.841 2.215 1.00 0.00 C ATOM 775 O PHE A 45 74.372 5.954 1.172 1.00 0.00 O ATOM 776 CB PHE A 45 72.498 3.839 3.057 1.00 0.00 C ATOM 777 CG PHE A 45 72.380 2.843 2.027 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.841 1.555 2.248 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.805 3.164 0.836 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.703 0.614 1.267 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.669 2.232 -0.130 1.00 0.00 C ATOM 782 CZ PHE A 45 72.109 0.954 0.080 1.00 0.00 C ATOM 0 H PHE A 45 73.397 4.462 5.063 1.00 0.00 H new ATOM 0 HA PHE A 45 74.594 3.938 2.629 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.348 3.364 4.026 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.699 4.571 2.934 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.306 1.297 3.188 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.455 4.171 0.663 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.060 -0.393 1.426 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.211 2.496 -1.072 1.00 0.00 H new ATOM 0 HZ PHE A 45 71.988 0.210 -0.693 1.00 0.00 H new ATOM 792 N ALA A 46 72.930 6.811 2.684 1.00 0.00 N ATOM 793 CA ALA A 46 72.778 8.091 1.987 1.00 0.00 C ATOM 794 C ALA A 46 73.868 9.086 2.377 1.00 0.00 C ATOM 795 O ALA A 46 74.114 10.060 1.662 1.00 0.00 O ATOM 796 CB ALA A 46 71.413 8.701 2.239 1.00 0.00 C ATOM 0 H ALA A 46 72.387 6.735 3.544 1.00 0.00 H new ATOM 0 HA ALA A 46 72.876 7.877 0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.334 9.649 1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.639 8.021 1.884 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.283 8.872 3.308 1.00 0.00 H new ATOM 802 N ARG A 47 74.486 8.879 3.526 1.00 0.00 N ATOM 803 CA ARG A 47 75.556 9.758 3.981 1.00 0.00 C ATOM 804 C ARG A 47 76.806 9.518 3.160 1.00 0.00 C ATOM 805 O ARG A 47 77.658 10.397 3.000 1.00 0.00 O ATOM 806 CB ARG A 47 75.797 9.581 5.492 1.00 0.00 C ATOM 807 CG ARG A 47 75.064 10.592 6.369 1.00 0.00 C ATOM 808 CD ARG A 47 73.577 10.640 6.091 1.00 0.00 C ATOM 809 NE ARG A 47 72.884 11.596 6.957 1.00 0.00 N ATOM 810 CZ ARG A 47 71.680 12.120 6.699 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.119 11.943 5.505 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.071 12.877 7.612 1.00 0.00 N ATOM 0 H ARG A 47 74.268 8.112 4.162 1.00 0.00 H new ATOM 0 HA ARG A 47 75.262 10.797 3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.489 8.576 5.782 1.00 0.00 H new ATOM 0 HB3 ARG A 47 76.867 9.656 5.688 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.225 10.341 7.417 1.00 0.00 H new ATOM 0 HG3 ARG A 47 75.491 11.582 6.209 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.412 10.911 5.048 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.150 9.647 6.233 1.00 0.00 H new ATOM 0 HE ARG A 47 73.352 11.883 7.817 1.00 0.00 H new ATOM 0 HH11 ARG A 47 71.607 11.408 4.787 1.00 0.00 H new ATOM 0 HH12 ARG A 47 70.201 12.342 5.308 1.00 0.00 H new ATOM 0 HH21 ARG A 47 71.523 13.057 8.509 1.00 0.00 H new ATOM 0 HH22 ARG A 47 70.153 13.276 7.414 1.00 0.00 H new ATOM 826 N ARG A 48 76.894 8.338 2.638 1.00 0.00 N ATOM 827 CA ARG A 48 77.948 7.947 1.754 1.00 0.00 C ATOM 828 C ARG A 48 77.334 7.871 0.354 1.00 0.00 C ATOM 829 O ARG A 48 76.385 8.615 0.054 1.00 0.00 O ATOM 830 CB ARG A 48 78.430 6.594 2.197 1.00 0.00 C ATOM 831 CG ARG A 48 78.885 6.548 3.640 1.00 0.00 C ATOM 832 CD ARG A 48 79.043 5.128 4.104 1.00 0.00 C ATOM 833 NE ARG A 48 79.383 5.056 5.521 1.00 0.00 N ATOM 834 CZ ARG A 48 79.602 3.935 6.213 1.00 0.00 C ATOM 835 NH1 ARG A 48 79.678 2.764 5.596 1.00 0.00 N ATOM 836 NH2 ARG A 48 79.786 3.998 7.515 1.00 0.00 N ATOM 0 H ARG A 48 76.216 7.597 2.819 1.00 0.00 H new ATOM 0 HA ARG A 48 78.788 8.642 1.756 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.628 5.869 2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.256 6.285 1.556 1.00 0.00 H new ATOM 0 HG2 ARG A 48 79.832 7.077 3.744 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.161 7.063 4.271 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.117 4.582 3.924 1.00 0.00 H new ATOM 0 HD3 ARG A 48 79.821 4.639 3.518 1.00 0.00 H new ATOM 0 HE ARG A 48 79.460 5.938 6.027 1.00 0.00 H new ATOM 0 HH11 ARG A 48 79.569 2.713 4.583 1.00 0.00 H new ATOM 0 HH12 ARG A 48 79.846 1.914 6.134 1.00 0.00 H new ATOM 0 HH21 ARG A 48 79.761 4.900 7.991 1.00 0.00 H new ATOM 0 HH22 ARG A 48 79.954 3.145 8.048 1.00 0.00 H new ATOM 850 N ASP A 49 77.836 7.008 -0.496 1.00 0.00 N ATOM 851 CA ASP A 49 77.266 6.868 -1.821 1.00 0.00 C ATOM 852 C ASP A 49 77.066 5.419 -2.157 1.00 0.00 C ATOM 853 O ASP A 49 77.867 4.803 -2.865 1.00 0.00 O ATOM 854 CB ASP A 49 78.081 7.584 -2.915 1.00 0.00 C ATOM 855 CG ASP A 49 77.467 7.413 -4.300 1.00 0.00 C ATOM 856 OD1 ASP A 49 76.351 7.926 -4.549 1.00 0.00 O ATOM 857 OD2 ASP A 49 78.101 6.776 -5.168 1.00 0.00 O ATOM 0 H ASP A 49 78.629 6.397 -0.301 1.00 0.00 H new ATOM 0 HA ASP A 49 76.296 7.365 -1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 49 78.148 8.646 -2.678 1.00 0.00 H new ATOM 0 HB3 ASP A 49 79.099 7.194 -2.921 1.00 0.00 H new ATOM 862 N LEU A 50 76.100 4.832 -1.521 1.00 0.00 N ATOM 863 CA LEU A 50 75.729 3.488 -1.802 1.00 0.00 C ATOM 864 C LEU A 50 74.509 3.448 -2.703 1.00 0.00 C ATOM 865 O LEU A 50 73.915 4.497 -3.027 1.00 0.00 O ATOM 866 CB LEU A 50 75.483 2.688 -0.513 1.00 0.00 C ATOM 867 CG LEU A 50 76.704 2.486 0.394 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.105 3.736 1.114 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.513 1.357 1.356 1.00 0.00 C ATOM 0 H LEU A 50 75.546 5.278 -0.789 1.00 0.00 H new ATOM 0 HA LEU A 50 76.561 3.017 -2.325 1.00 0.00 H new ATOM 0 HB2 LEU A 50 74.707 3.193 0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.091 1.708 -0.786 1.00 0.00 H new ATOM 0 HG LEU A 50 77.524 2.221 -0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 50 77.974 3.532 1.740 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.354 4.510 0.388 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.279 4.077 1.739 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.403 1.253 1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 50 75.651 1.562 1.990 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.346 0.432 0.803 1.00 0.00 H new ATOM 881 N CYS A 51 74.144 2.264 -3.100 1.00 0.00 N ATOM 882 CA CYS A 51 73.012 2.047 -3.949 1.00 0.00 C ATOM 883 C CYS A 51 72.180 0.929 -3.369 1.00 0.00 C ATOM 884 O CYS A 51 72.727 -0.029 -2.819 1.00 0.00 O ATOM 885 CB CYS A 51 73.482 1.712 -5.366 1.00 0.00 C ATOM 886 SG CYS A 51 74.692 0.368 -5.443 1.00 0.00 S ATOM 0 H CYS A 51 74.634 1.408 -2.838 1.00 0.00 H new ATOM 0 HA CYS A 51 72.402 2.949 -4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.616 1.442 -5.971 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.918 2.605 -5.814 1.00 0.00 H new ATOM 0 HG CYS A 51 75.027 0.156 -6.681 1.00 0.00 H new ATOM 892 N ILE A 52 70.886 1.055 -3.476 1.00 0.00 N ATOM 893 CA ILE A 52 69.975 0.097 -2.920 1.00 0.00 C ATOM 894 C ILE A 52 69.843 -1.094 -3.773 1.00 0.00 C ATOM 895 O ILE A 52 69.807 -1.029 -5.007 1.00 0.00 O ATOM 896 CB ILE A 52 68.607 0.724 -2.604 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.822 1.610 -1.442 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.508 -0.315 -2.308 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.618 2.096 -0.834 1.00 0.00 C ATOM 0 H ILE A 52 70.432 1.832 -3.956 1.00 0.00 H new ATOM 0 HA ILE A 52 70.403 -0.233 -1.973 1.00 0.00 H new ATOM 0 HB ILE A 52 68.244 1.268 -3.476 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.401 1.071 -0.692 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.424 2.462 -1.757 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.570 0.198 -2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.377 -0.963 -3.175 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.798 -0.916 -1.446 1.00 0.00 H new ATOM 0 HD11 ILE A 52 67.870 2.738 0.010 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.046 2.666 -1.565 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.022 1.254 -0.484 1.00 0.00 H new ATOM 911 N VAL A 53 69.794 -2.156 -3.102 1.00 0.00 N ATOM 912 CA VAL A 53 69.780 -3.437 -3.633 1.00 0.00 C ATOM 913 C VAL A 53 68.468 -4.098 -3.330 1.00 0.00 C ATOM 914 O VAL A 53 68.072 -4.276 -2.179 1.00 0.00 O ATOM 915 CB VAL A 53 70.962 -4.235 -3.068 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.190 -3.988 -3.923 1.00 0.00 C ATOM 917 CG2 VAL A 53 71.250 -3.749 -1.648 1.00 0.00 C ATOM 0 H VAL A 53 69.760 -2.152 -2.083 1.00 0.00 H new ATOM 0 HA VAL A 53 69.887 -3.395 -4.717 1.00 0.00 H new ATOM 0 HB VAL A 53 70.720 -5.298 -3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 53 73.031 -4.554 -3.523 1.00 0.00 H new ATOM 0 HG12 VAL A 53 71.991 -4.307 -4.946 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.431 -2.925 -3.915 1.00 0.00 H new ATOM 0 HG21 VAL A 53 72.089 -4.309 -1.235 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.498 -2.688 -1.670 1.00 0.00 H new ATOM 0 HG23 VAL A 53 70.369 -3.903 -1.025 1.00 0.00 H new ATOM 927 N TYR A 54 67.778 -4.380 -4.353 1.00 0.00 N ATOM 928 CA TYR A 54 66.536 -5.027 -4.276 1.00 0.00 C ATOM 929 C TYR A 54 66.730 -6.475 -4.428 1.00 0.00 C ATOM 930 O TYR A 54 67.192 -6.954 -5.461 1.00 0.00 O ATOM 931 CB TYR A 54 65.602 -4.481 -5.348 1.00 0.00 C ATOM 932 CG TYR A 54 65.257 -3.044 -5.099 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.134 -2.009 -5.422 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.077 -2.716 -4.484 1.00 0.00 C ATOM 935 CE1 TYR A 54 65.812 -0.710 -5.111 1.00 0.00 C ATOM 936 CE2 TYR A 54 63.774 -1.441 -4.202 1.00 0.00 C ATOM 937 CZ TYR A 54 64.624 -0.453 -4.499 1.00 0.00 C ATOM 938 OH TYR A 54 64.292 0.815 -4.143 1.00 0.00 O ATOM 0 H TYR A 54 68.070 -4.160 -5.305 1.00 0.00 H new ATOM 0 HA TYR A 54 66.080 -4.840 -3.304 1.00 0.00 H new ATOM 0 HB2 TYR A 54 66.073 -4.578 -6.326 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.689 -5.076 -5.373 1.00 0.00 H new ATOM 0 HD1 TYR A 54 67.068 -2.229 -5.918 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.380 -3.498 -4.222 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.492 0.095 -5.349 1.00 0.00 H new ATOM 0 HE2 TYR A 54 62.831 -1.209 -3.729 1.00 0.00 H new ATOM 0 HH TYR A 54 64.601 1.440 -4.832 1.00 0.00 H new ATOM 948 N ARG A 55 66.413 -7.169 -3.391 1.00 0.00 N ATOM 949 CA ARG A 55 66.515 -8.616 -3.435 1.00 0.00 C ATOM 950 C ARG A 55 65.159 -9.013 -3.948 1.00 0.00 C ATOM 951 O ARG A 55 64.143 -8.623 -3.316 1.00 0.00 O ATOM 952 CB ARG A 55 66.720 -9.256 -2.043 1.00 0.00 C ATOM 953 CG ARG A 55 67.804 -10.403 -1.929 1.00 0.00 C ATOM 954 CD ARG A 55 67.473 -11.639 -2.752 1.00 0.00 C ATOM 955 NE ARG A 55 67.855 -11.498 -4.171 1.00 0.00 N ATOM 956 CZ ARG A 55 67.344 -12.214 -5.184 1.00 0.00 C ATOM 957 NH1 ARG A 55 66.234 -12.916 -5.018 1.00 0.00 N ATOM 958 NH2 ARG A 55 67.912 -12.155 -6.376 1.00 0.00 N ATOM 0 H ARG A 55 66.084 -6.781 -2.507 1.00 0.00 H new ATOM 0 HA ARG A 55 67.367 -8.940 -4.033 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.990 -8.465 -1.344 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.763 -9.661 -1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.770 -10.012 -2.249 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.908 -10.691 -0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 55 67.985 -12.502 -2.326 1.00 0.00 H new ATOM 0 HD3 ARG A 55 66.403 -11.839 -2.686 1.00 0.00 H new ATOM 0 HE ARG A 55 68.564 -10.801 -4.399 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.760 -12.915 -4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 55 65.852 -13.458 -5.794 1.00 0.00 H new ATOM 0 HH21 ARG A 55 68.733 -11.568 -6.521 1.00 0.00 H new ATOM 0 HH22 ARG A 55 67.529 -12.697 -7.151 1.00 0.00 H new ATOM 972 N ASP A 56 65.105 -9.673 -5.088 1.00 0.00 N ATOM 973 CA ASP A 56 63.841 -10.007 -5.778 1.00 0.00 C ATOM 974 C ASP A 56 63.256 -8.747 -6.379 1.00 0.00 C ATOM 975 O ASP A 56 63.409 -8.483 -7.574 1.00 0.00 O ATOM 976 CB ASP A 56 62.804 -10.713 -4.880 1.00 0.00 C ATOM 977 CG ASP A 56 63.189 -12.112 -4.471 1.00 0.00 C ATOM 978 OD1 ASP A 56 63.926 -12.281 -3.466 1.00 0.00 O ATOM 979 OD2 ASP A 56 62.751 -13.077 -5.131 1.00 0.00 O ATOM 0 H ASP A 56 65.936 -10.003 -5.579 1.00 0.00 H new ATOM 0 HA ASP A 56 64.085 -10.727 -6.559 1.00 0.00 H new ATOM 0 HB2 ASP A 56 62.650 -10.114 -3.983 1.00 0.00 H new ATOM 0 HB3 ASP A 56 61.850 -10.750 -5.406 1.00 0.00 H new ATOM 984 N GLY A 57 62.628 -7.952 -5.547 1.00 0.00 N ATOM 985 CA GLY A 57 62.132 -6.683 -5.980 1.00 0.00 C ATOM 986 C GLY A 57 61.807 -5.779 -4.825 1.00 0.00 C ATOM 987 O GLY A 57 61.158 -4.759 -4.996 1.00 0.00 O ATOM 0 H GLY A 57 62.452 -8.168 -4.566 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.874 -6.203 -6.618 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.238 -6.831 -6.586 1.00 0.00 H new ATOM 991 N ASN A 58 62.325 -6.125 -3.668 1.00 0.00 N ATOM 992 CA ASN A 58 62.001 -5.428 -2.423 1.00 0.00 C ATOM 993 C ASN A 58 63.220 -4.631 -2.032 1.00 0.00 C ATOM 994 O ASN A 58 64.334 -5.058 -2.329 1.00 0.00 O ATOM 995 CB ASN A 58 61.734 -6.426 -1.312 1.00 0.00 C ATOM 996 CG ASN A 58 60.893 -7.611 -1.701 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.667 -7.609 -1.556 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.555 -8.640 -2.215 1.00 0.00 N ATOM 0 H ASN A 58 62.983 -6.896 -3.553 1.00 0.00 H new ATOM 0 HA ASN A 58 61.120 -4.803 -2.568 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.690 -6.788 -0.934 1.00 0.00 H new ATOM 0 HB3 ASN A 58 61.242 -5.906 -0.490 1.00 0.00 H new ATOM 0 HD21 ASN A 58 61.050 -9.476 -2.510 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.569 -8.595 -2.315 1.00 0.00 H new ATOM 1005 N PRO A 59 63.063 -3.483 -1.366 1.00 0.00 N ATOM 1006 CA PRO A 59 64.166 -2.586 -1.093 1.00 0.00 C ATOM 1007 C PRO A 59 64.967 -2.871 0.167 1.00 0.00 C ATOM 1008 O PRO A 59 64.491 -2.875 1.421 1.00 0.00 O ATOM 1009 CB PRO A 59 63.514 -1.213 -1.043 1.00 0.00 C ATOM 1010 CG PRO A 59 62.044 -1.470 -1.248 1.00 0.00 C ATOM 1011 CD PRO A 59 61.827 -2.903 -0.897 1.00 0.00 C ATOM 0 HA PRO A 59 64.927 -2.696 -1.865 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.699 -0.723 -0.087 1.00 0.00 H new ATOM 0 HB3 PRO A 59 63.912 -0.559 -1.819 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.442 -0.817 -0.616 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.753 -1.272 -2.280 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.681 -3.049 0.173 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.956 -3.324 -1.398 1.00 0.00 H new ATOM 1019 N TYR A 60 66.184 -3.052 -0.075 1.00 0.00 N ATOM 1020 CA TYR A 60 66.971 -3.354 0.938 1.00 0.00 C ATOM 1021 C TYR A 60 68.218 -2.599 0.847 1.00 0.00 C ATOM 1022 O TYR A 60 68.700 -2.230 -0.225 1.00 0.00 O ATOM 1023 CB TYR A 60 67.213 -4.828 1.058 1.00 0.00 C ATOM 1024 CG TYR A 60 66.047 -5.744 0.930 1.00 0.00 C ATOM 1025 CD1 TYR A 60 65.192 -5.904 1.944 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.865 -6.491 -0.187 1.00 0.00 C ATOM 1027 CE1 TYR A 60 64.158 -6.810 1.879 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.825 -7.383 -0.282 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.984 -7.538 0.768 1.00 0.00 C ATOM 1030 OH TYR A 60 62.983 -8.468 0.717 1.00 0.00 O ATOM 0 H TYR A 60 66.630 -2.988 -0.990 1.00 0.00 H new ATOM 0 HA TYR A 60 66.460 -3.064 1.856 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.942 -5.109 0.298 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.676 -5.012 2.027 1.00 0.00 H new ATOM 0 HD1 TYR A 60 65.315 -5.308 2.836 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.549 -6.383 -1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 60 63.491 -6.933 2.719 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.679 -7.956 -1.186 1.00 0.00 H new ATOM 0 HH TYR A 60 62.119 -8.026 0.852 1.00 0.00 H new ATOM 1040 N ALA A 61 68.680 -2.347 1.944 1.00 0.00 N ATOM 1041 CA ALA A 61 69.825 -1.668 2.171 1.00 0.00 C ATOM 1042 C ALA A 61 70.936 -2.677 2.345 1.00 0.00 C ATOM 1043 O ALA A 61 70.734 -3.888 2.156 1.00 0.00 O ATOM 1044 CB ALA A 61 69.613 -0.934 3.426 1.00 0.00 C ATOM 0 H ALA A 61 68.220 -2.641 2.806 1.00 0.00 H new ATOM 0 HA ALA A 61 70.085 -0.988 1.360 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.508 -0.361 3.668 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.767 -0.256 3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.406 -1.640 4.230 1.00 0.00 H new ATOM 1050 N VAL A 62 72.055 -2.209 2.721 1.00 0.00 N ATOM 1051 CA VAL A 62 73.191 -3.024 2.939 1.00 0.00 C ATOM 1052 C VAL A 62 73.708 -2.679 4.322 1.00 0.00 C ATOM 1053 O VAL A 62 74.146 -1.548 4.557 1.00 0.00 O ATOM 1054 CB VAL A 62 74.241 -2.736 1.802 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.626 -3.193 2.104 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.765 -3.271 0.469 1.00 0.00 C ATOM 0 H VAL A 62 72.219 -1.217 2.893 1.00 0.00 H new ATOM 0 HA VAL A 62 72.969 -4.090 2.900 1.00 0.00 H new ATOM 0 HB VAL A 62 74.308 -1.650 1.745 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.279 -2.953 1.265 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.988 -2.690 3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.626 -4.271 2.267 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.511 -3.057 -0.296 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.618 -4.349 0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.823 -2.793 0.201 1.00 0.00 H new ATOM 1066 N CYS A 63 73.551 -3.625 5.258 1.00 0.00 N ATOM 1067 CA CYS A 63 73.990 -3.418 6.627 1.00 0.00 C ATOM 1068 C CYS A 63 75.515 -3.400 6.769 1.00 0.00 C ATOM 1069 O CYS A 63 76.273 -3.490 5.790 1.00 0.00 O ATOM 1070 CB CYS A 63 73.437 -4.521 7.520 1.00 0.00 C ATOM 1071 SG CYS A 63 74.288 -6.128 7.352 1.00 0.00 S ATOM 0 H CYS A 63 73.124 -4.535 5.084 1.00 0.00 H new ATOM 0 HA CYS A 63 73.612 -2.441 6.928 1.00 0.00 H new ATOM 0 HB2 CYS A 63 73.501 -4.197 8.559 1.00 0.00 H new ATOM 0 HB3 CYS A 63 72.380 -4.659 7.294 1.00 0.00 H new ATOM 0 HG CYS A 63 73.743 -6.994 8.154 1.00 0.00 H new ATOM 1076 N ASP A 64 75.932 -3.370 8.026 1.00 0.00 N ATOM 1077 CA ASP A 64 77.329 -3.383 8.419 1.00 0.00 C ATOM 1078 C ASP A 64 77.968 -4.696 7.992 1.00 0.00 C ATOM 1079 O ASP A 64 79.131 -4.739 7.578 1.00 0.00 O ATOM 1080 CB ASP A 64 77.434 -3.237 9.939 1.00 0.00 C ATOM 1081 CG ASP A 64 78.882 -3.171 10.432 1.00 0.00 C ATOM 1082 OD1 ASP A 64 79.556 -2.132 10.246 1.00 0.00 O ATOM 1083 OD2 ASP A 64 79.378 -4.153 11.029 1.00 0.00 O ATOM 0 H ASP A 64 75.291 -3.335 8.819 1.00 0.00 H new ATOM 0 HA ASP A 64 77.847 -2.554 7.937 1.00 0.00 H new ATOM 0 HB2 ASP A 64 76.908 -2.334 10.249 1.00 0.00 H new ATOM 0 HB3 ASP A 64 76.931 -4.079 10.415 1.00 0.00 H new ATOM 1088 N LYS A 65 77.179 -5.754 8.062 1.00 0.00 N ATOM 1089 CA LYS A 65 77.610 -7.073 7.681 1.00 0.00 C ATOM 1090 C LYS A 65 77.654 -7.196 6.169 1.00 0.00 C ATOM 1091 O LYS A 65 78.661 -7.612 5.611 1.00 0.00 O ATOM 1092 CB LYS A 65 76.673 -8.127 8.213 1.00 0.00 C ATOM 1093 CG LYS A 65 76.473 -8.105 9.699 1.00 0.00 C ATOM 1094 CD LYS A 65 77.764 -8.149 10.490 1.00 0.00 C ATOM 1095 CE LYS A 65 77.456 -8.176 11.977 1.00 0.00 C ATOM 1096 NZ LYS A 65 78.670 -8.106 12.808 1.00 0.00 N ATOM 0 H LYS A 65 76.214 -5.713 8.389 1.00 0.00 H new ATOM 0 HA LYS A 65 78.604 -7.225 8.103 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.704 -8.008 7.729 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.053 -9.108 7.927 1.00 0.00 H new ATOM 0 HG2 LYS A 65 75.923 -7.204 9.969 1.00 0.00 H new ATOM 0 HG3 LYS A 65 75.853 -8.955 9.985 1.00 0.00 H new ATOM 0 HD2 LYS A 65 78.341 -9.031 10.213 1.00 0.00 H new ATOM 0 HD3 LYS A 65 78.377 -7.280 10.252 1.00 0.00 H new ATOM 0 HE2 LYS A 65 76.802 -7.340 12.224 1.00 0.00 H new ATOM 0 HE3 LYS A 65 76.910 -9.089 12.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 78.404 -8.128 13.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 79.284 -8.918 12.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 79.180 -7.223 12.604 1.00 0.00 H new