USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 461 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 36 CYS SG : rot -45:sc= -21.6! USER MOD Set 1.2: A 62 CYS SG : rot -106:sc= -21.2! USER MOD Single : A 13 SER OG : rot 180:sc= -0.223 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 144:sc= -0.227 (180deg=-0.839) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot -139:sc= -1.84 USER MOD Single : A 27 SER OG : rot -160:sc= -0.74 USER MOD Single : A 31 SER OG : rot 60:sc= 1.78 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0.413 K(o=0.41,f=-0.17) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -3.21 K(o=-3.2,f=-4.1!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.263 F(o=-1.4,f=-0.26) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= 0.128 K(o=0.13,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 170 N ARG A 12 -4.659 -0.094 -25.409 1.00 73.25 N ATOM 171 CA ARG A 12 -4.498 -0.871 -26.633 1.00 3.14 C ATOM 172 C ARG A 12 -4.542 0.034 -27.861 1.00 21.52 C ATOM 173 O ARG A 12 -5.434 -0.087 -28.701 1.00 4.32 O ATOM 174 CB ARG A 12 -5.589 -1.938 -26.732 1.00 73.04 C ATOM 175 CG ARG A 12 -5.432 -3.066 -25.726 1.00 61.20 C ATOM 176 CD ARG A 12 -6.739 -3.355 -25.005 1.00 20.54 C ATOM 177 NE ARG A 12 -7.808 -3.714 -25.932 1.00 74.22 N ATOM 178 CZ ARG A 12 -8.940 -4.301 -25.558 1.00 0.31 C ATOM 179 NH1 ARG A 12 -9.149 -4.593 -24.282 1.00 4.55 N ATOM 180 NH2 ARG A 12 -9.866 -4.596 -26.461 1.00 50.12 N ATOM 0 HA ARG A 12 -3.524 -1.360 -26.598 1.00 3.14 H new ATOM 0 HB2 ARG A 12 -6.561 -1.466 -26.587 1.00 73.04 H new ATOM 0 HB3 ARG A 12 -5.585 -2.357 -27.738 1.00 73.04 H new ATOM 0 HG2 ARG A 12 -5.090 -3.966 -26.237 1.00 61.20 H new ATOM 0 HG3 ARG A 12 -4.664 -2.802 -24.998 1.00 61.20 H new ATOM 0 HD2 ARG A 12 -6.589 -4.167 -24.293 1.00 20.54 H new ATOM 0 HD3 ARG A 12 -7.037 -2.478 -24.430 1.00 20.54 H new ATOM 0 HE ARG A 12 -7.679 -3.503 -26.921 1.00 74.22 H new ATOM 0 HH11 ARG A 12 -8.440 -4.367 -23.584 1.00 4.55 H new ATOM 0 HH12 ARG A 12 -10.019 -5.044 -23.998 1.00 4.55 H new ATOM 0 HH21 ARG A 12 -9.710 -4.372 -27.444 1.00 50.12 H new ATOM 0 HH22 ARG A 12 -10.734 -5.047 -26.173 1.00 50.12 H new ATOM 194 N SER A 13 -3.574 0.939 -27.958 1.00 3.14 N ATOM 195 CA SER A 13 -3.504 1.867 -29.080 1.00 74.15 C ATOM 196 C SER A 13 -2.111 1.864 -29.702 1.00 73.15 C ATOM 197 O SER A 13 -1.109 1.707 -29.006 1.00 3.23 O ATOM 198 CB SER A 13 -3.868 3.281 -28.624 1.00 55.01 C ATOM 199 OG SER A 13 -3.353 3.548 -27.331 1.00 51.34 O ATOM 0 H SER A 13 -2.827 1.049 -27.273 1.00 3.14 H new ATOM 0 HA SER A 13 -4.220 1.541 -29.834 1.00 74.15 H new ATOM 0 HB2 SER A 13 -3.473 4.008 -29.333 1.00 55.01 H new ATOM 0 HB3 SER A 13 -4.952 3.397 -28.618 1.00 55.01 H new ATOM 0 HG SER A 13 -3.598 4.458 -27.063 1.00 51.34 H new ATOM 205 N SER A 14 -2.058 2.038 -31.019 1.00 44.21 N ATOM 206 CA SER A 14 -0.788 2.052 -31.737 1.00 75.12 C ATOM 207 C SER A 14 -0.328 3.483 -32.000 1.00 75.40 C ATOM 208 O SER A 14 0.333 3.761 -33.000 1.00 64.02 O ATOM 209 CB SER A 14 -0.919 1.295 -33.060 1.00 63.22 C ATOM 210 OG SER A 14 -0.754 -0.100 -32.868 1.00 52.42 O ATOM 0 H SER A 14 -2.879 2.171 -31.610 1.00 44.21 H new ATOM 0 HA SER A 14 -0.041 1.558 -31.115 1.00 75.12 H new ATOM 0 HB2 SER A 14 -1.897 1.492 -33.500 1.00 63.22 H new ATOM 0 HB3 SER A 14 -0.173 1.659 -33.766 1.00 63.22 H new ATOM 0 HG SER A 14 -0.844 -0.561 -33.728 1.00 52.42 H new ATOM 216 N LYS A 15 -0.684 4.387 -31.094 1.00 52.44 N ATOM 217 CA LYS A 15 -0.308 5.790 -31.225 1.00 53.20 C ATOM 218 C LYS A 15 1.198 5.967 -31.062 1.00 12.45 C ATOM 219 O LYS A 15 1.833 5.264 -30.275 1.00 50.12 O ATOM 220 CB LYS A 15 -1.048 6.636 -30.186 1.00 41.54 C ATOM 221 CG LYS A 15 -0.471 6.521 -28.786 1.00 15.31 C ATOM 222 CD LYS A 15 -0.941 5.254 -28.092 1.00 35.11 C ATOM 223 CE LYS A 15 0.170 4.219 -28.008 1.00 3.41 C ATOM 224 NZ LYS A 15 1.353 4.735 -27.264 1.00 34.04 N ATOM 0 H LYS A 15 -1.232 4.173 -30.261 1.00 52.44 H new ATOM 0 HA LYS A 15 -0.589 6.124 -32.224 1.00 53.20 H new ATOM 0 HB2 LYS A 15 -1.023 7.681 -30.496 1.00 41.54 H new ATOM 0 HB3 LYS A 15 -2.095 6.335 -30.164 1.00 41.54 H new ATOM 0 HG2 LYS A 15 0.618 6.526 -28.839 1.00 15.31 H new ATOM 0 HG3 LYS A 15 -0.765 7.390 -28.198 1.00 15.31 H new ATOM 0 HD2 LYS A 15 -1.291 5.496 -27.088 1.00 35.11 H new ATOM 0 HD3 LYS A 15 -1.790 4.835 -28.633 1.00 35.11 H new ATOM 0 HE2 LYS A 15 -0.206 3.322 -27.516 1.00 3.41 H new ATOM 0 HE3 LYS A 15 0.472 3.928 -29.014 1.00 3.41 H new ATOM 0 HZ1 LYS A 15 1.778 3.964 -26.710 1.00 34.04 H new ATOM 0 HZ2 LYS A 15 2.054 5.103 -27.939 1.00 34.04 H new ATOM 0 HZ3 LYS A 15 1.055 5.498 -26.624 1.00 34.04 H new ATOM 238 N ILE A 16 1.762 6.911 -31.807 1.00 43.22 N ATOM 239 CA ILE A 16 3.193 7.182 -31.742 1.00 61.41 C ATOM 240 C ILE A 16 3.545 8.462 -32.492 1.00 2.03 C ATOM 241 O ILE A 16 2.729 8.999 -33.241 1.00 72.11 O ATOM 242 CB ILE A 16 4.013 6.016 -32.326 1.00 5.22 C ATOM 243 CG1 ILE A 16 3.155 5.191 -33.287 1.00 45.11 C ATOM 244 CG2 ILE A 16 4.558 5.140 -31.208 1.00 22.21 C ATOM 245 CD1 ILE A 16 3.956 4.230 -34.138 1.00 53.34 C ATOM 0 H ILE A 16 1.250 7.501 -32.463 1.00 43.22 H new ATOM 0 HA ILE A 16 3.444 7.301 -30.688 1.00 61.41 H new ATOM 0 HB ILE A 16 4.855 6.427 -32.883 1.00 5.22 H new ATOM 0 HG12 ILE A 16 2.419 4.628 -32.713 1.00 45.11 H new ATOM 0 HG13 ILE A 16 2.602 5.867 -33.939 1.00 45.11 H new ATOM 0 HG21 ILE A 16 5.135 4.321 -31.636 1.00 22.21 H new ATOM 0 HG22 ILE A 16 5.200 5.736 -30.559 1.00 22.21 H new ATOM 0 HG23 ILE A 16 3.730 4.735 -30.626 1.00 22.21 H new ATOM 0 HD11 ILE A 16 3.284 3.679 -34.795 1.00 53.34 H new ATOM 0 HD12 ILE A 16 4.674 4.788 -34.739 1.00 53.34 H new ATOM 0 HD13 ILE A 16 4.488 3.530 -33.494 1.00 53.34 H new ATOM 257 N ILE A 17 4.766 8.945 -32.286 1.00 32.03 N ATOM 258 CA ILE A 17 5.227 10.161 -32.944 1.00 70.35 C ATOM 259 C ILE A 17 6.382 9.866 -33.895 1.00 42.43 C ATOM 260 O ILE A 17 6.979 8.789 -33.851 1.00 15.52 O ATOM 261 CB ILE A 17 5.677 11.220 -31.921 1.00 34.22 C ATOM 262 CG1 ILE A 17 6.805 10.669 -31.046 1.00 74.31 C ATOM 263 CG2 ILE A 17 4.500 11.660 -31.062 1.00 61.24 C ATOM 264 CD1 ILE A 17 6.313 9.936 -29.817 1.00 63.35 C ATOM 0 H ILE A 17 5.453 8.513 -31.669 1.00 32.03 H new ATOM 0 HA ILE A 17 4.382 10.553 -33.511 1.00 70.35 H new ATOM 0 HB ILE A 17 6.053 12.089 -32.461 1.00 34.22 H new ATOM 0 HG12 ILE A 17 7.418 9.993 -31.641 1.00 74.31 H new ATOM 0 HG13 ILE A 17 7.448 11.492 -30.735 1.00 74.31 H new ATOM 0 HG21 ILE A 17 4.834 12.409 -30.344 1.00 61.24 H new ATOM 0 HG22 ILE A 17 3.725 12.088 -31.698 1.00 61.24 H new ATOM 0 HG23 ILE A 17 4.097 10.799 -30.528 1.00 61.24 H new ATOM 0 HD11 ILE A 17 7.166 9.573 -29.244 1.00 63.35 H new ATOM 0 HD12 ILE A 17 5.724 10.615 -29.200 1.00 63.35 H new ATOM 0 HD13 ILE A 17 5.694 9.092 -30.120 1.00 63.35 H new ATOM 276 N LEU A 18 6.695 10.831 -34.754 1.00 34.40 N ATOM 277 CA LEU A 18 7.781 10.676 -35.716 1.00 12.44 C ATOM 278 C LEU A 18 8.806 11.795 -35.563 1.00 4.14 C ATOM 279 O LEU A 18 8.568 12.944 -35.935 1.00 42.12 O ATOM 280 CB LEU A 18 7.228 10.667 -37.142 1.00 1.31 C ATOM 281 CG LEU A 18 8.167 10.130 -38.222 1.00 64.02 C ATOM 282 CD1 LEU A 18 7.397 9.834 -39.500 1.00 25.11 C ATOM 283 CD2 LEU A 18 9.292 11.120 -38.492 1.00 35.41 C ATOM 0 H LEU A 18 6.212 11.728 -34.804 1.00 34.40 H new ATOM 0 HA LEU A 18 8.276 9.725 -35.519 1.00 12.44 H new ATOM 0 HB2 LEU A 18 6.316 10.071 -37.153 1.00 1.31 H new ATOM 0 HB3 LEU A 18 6.946 11.686 -37.408 1.00 1.31 H new ATOM 0 HG LEU A 18 8.607 9.200 -37.863 1.00 64.02 H new ATOM 0 HD11 LEU A 18 8.082 9.453 -40.257 1.00 25.11 H new ATOM 0 HD12 LEU A 18 6.628 9.088 -39.297 1.00 25.11 H new ATOM 0 HD13 LEU A 18 6.928 10.749 -39.862 1.00 25.11 H new ATOM 0 HD21 LEU A 18 9.951 10.721 -39.263 1.00 35.41 H new ATOM 0 HD22 LEU A 18 8.870 12.067 -38.829 1.00 35.41 H new ATOM 0 HD23 LEU A 18 9.862 11.282 -37.577 1.00 35.41 H new ATOM 295 N PRO A 19 9.976 11.453 -35.003 1.00 45.13 N ATOM 296 CA PRO A 19 11.063 12.414 -34.791 1.00 22.21 C ATOM 297 C PRO A 19 11.707 12.859 -36.099 1.00 40.34 C ATOM 298 O PRO A 19 11.829 12.076 -37.041 1.00 34.25 O ATOM 299 CB PRO A 19 12.067 11.632 -33.940 1.00 71.52 C ATOM 300 CG PRO A 19 11.805 10.201 -34.264 1.00 53.33 C ATOM 301 CD PRO A 19 10.329 10.102 -34.536 1.00 0.04 C ATOM 0 HA PRO A 19 10.709 13.332 -34.322 1.00 22.21 H new ATOM 0 HB2 PRO A 19 13.093 11.911 -34.181 1.00 71.52 H new ATOM 0 HB3 PRO A 19 11.924 11.830 -32.878 1.00 71.52 H new ATOM 0 HG2 PRO A 19 12.384 9.885 -35.132 1.00 53.33 H new ATOM 0 HG3 PRO A 19 12.094 9.554 -33.436 1.00 53.33 H new ATOM 0 HD2 PRO A 19 10.109 9.346 -35.290 1.00 0.04 H new ATOM 0 HD3 PRO A 19 9.773 9.829 -33.639 1.00 0.04 H new ATOM 309 N ALA A 20 12.118 14.122 -36.151 1.00 42.03 N ATOM 310 CA ALA A 20 12.752 14.671 -37.344 1.00 30.42 C ATOM 311 C ALA A 20 13.143 16.130 -37.136 1.00 32.22 C ATOM 312 O ALA A 20 14.314 16.446 -36.925 1.00 21.54 O ATOM 313 CB ALA A 20 11.825 14.536 -38.543 1.00 45.12 C ATOM 0 H ALA A 20 12.023 14.784 -35.381 1.00 42.03 H new ATOM 0 HA ALA A 20 13.662 14.103 -37.536 1.00 30.42 H new ATOM 0 HB1 ALA A 20 12.311 14.950 -39.427 1.00 45.12 H new ATOM 0 HB2 ALA A 20 11.600 13.483 -38.712 1.00 45.12 H new ATOM 0 HB3 ALA A 20 10.899 15.078 -38.350 1.00 45.12 H new ATOM 319 N CYS A 21 12.155 17.017 -37.198 1.00 21.43 N ATOM 320 CA CYS A 21 12.395 18.443 -37.017 1.00 42.24 C ATOM 321 C CYS A 21 11.253 19.093 -36.243 1.00 13.54 C ATOM 322 O CYS A 21 11.479 19.921 -35.360 1.00 25.50 O ATOM 323 CB CYS A 21 12.561 19.129 -38.375 1.00 11.32 C ATOM 324 SG CYS A 21 11.288 18.676 -39.597 1.00 45.32 S ATOM 0 H CYS A 21 11.180 16.772 -37.372 1.00 21.43 H new ATOM 0 HA CYS A 21 13.313 18.562 -36.442 1.00 42.24 H new ATOM 0 HB2 CYS A 21 12.542 20.209 -38.229 1.00 11.32 H new ATOM 0 HB3 CYS A 21 13.542 18.879 -38.779 1.00 11.32 H new ATOM 329 N MET A 22 10.025 18.713 -36.580 1.00 33.15 N ATOM 330 CA MET A 22 8.847 19.258 -35.915 1.00 33.35 C ATOM 331 C MET A 22 8.209 18.217 -34.999 1.00 43.21 C ATOM 332 O MET A 22 8.791 17.163 -34.741 1.00 62.12 O ATOM 333 CB MET A 22 7.827 19.737 -36.949 1.00 53.10 C ATOM 334 CG MET A 22 7.419 21.191 -36.772 1.00 32.41 C ATOM 335 SD MET A 22 8.795 22.332 -37.007 1.00 31.22 S ATOM 336 CE MET A 22 8.225 23.747 -36.068 1.00 41.15 C ATOM 0 H MET A 22 9.820 18.030 -37.309 1.00 33.15 H new ATOM 0 HA MET A 22 9.164 20.106 -35.308 1.00 33.35 H new ATOM 0 HB2 MET A 22 8.244 19.604 -37.947 1.00 53.10 H new ATOM 0 HB3 MET A 22 6.938 19.109 -36.889 1.00 53.10 H new ATOM 0 HG2 MET A 22 6.628 21.431 -37.482 1.00 32.41 H new ATOM 0 HG3 MET A 22 7.004 21.329 -35.774 1.00 32.41 H new ATOM 0 HE1 MET A 22 8.971 24.541 -36.117 1.00 41.15 H new ATOM 0 HE2 MET A 22 7.285 24.106 -36.486 1.00 41.15 H new ATOM 0 HE3 MET A 22 8.072 23.456 -35.029 1.00 41.15 H new ATOM 346 N HIS A 23 7.011 18.520 -34.510 1.00 51.32 N ATOM 347 CA HIS A 23 6.295 17.610 -33.623 1.00 54.43 C ATOM 348 C HIS A 23 5.067 17.029 -34.318 1.00 12.12 C ATOM 349 O HIS A 23 4.084 17.732 -34.551 1.00 30.21 O ATOM 350 CB HIS A 23 5.876 18.336 -32.344 1.00 71.31 C ATOM 351 CG HIS A 23 7.031 18.749 -31.484 1.00 74.24 C ATOM 352 ND1 HIS A 23 7.711 17.872 -30.666 1.00 65.15 N ATOM 353 CD2 HIS A 23 7.625 19.954 -31.320 1.00 22.54 C ATOM 354 CE1 HIS A 23 8.674 18.520 -30.034 1.00 73.24 C ATOM 355 NE2 HIS A 23 8.643 19.785 -30.413 1.00 61.34 N ATOM 0 H HIS A 23 6.516 19.388 -34.713 1.00 51.32 H new ATOM 0 HA HIS A 23 6.966 16.791 -33.364 1.00 54.43 H new ATOM 0 HB2 HIS A 23 5.298 19.221 -32.611 1.00 71.31 H new ATOM 0 HB3 HIS A 23 5.218 17.687 -31.767 1.00 71.31 H new ATOM 0 HD2 HIS A 23 7.350 20.876 -31.810 1.00 22.54 H new ATOM 0 HE1 HIS A 23 9.368 18.089 -29.328 1.00 73.24 H new ATOM 0 HE2 HIS A 23 9.273 20.518 -30.085 1.00 61.34 H new ATOM 363 N GLU A 24 5.132 15.743 -34.646 1.00 31.51 N ATOM 364 CA GLU A 24 4.026 15.069 -35.315 1.00 75.42 C ATOM 365 C GLU A 24 3.587 13.834 -34.533 1.00 11.25 C ATOM 366 O GLU A 24 4.301 13.359 -33.649 1.00 34.53 O ATOM 367 CB GLU A 24 4.427 14.669 -36.736 1.00 65.33 C ATOM 368 CG GLU A 24 5.732 13.892 -36.804 1.00 53.12 C ATOM 369 CD GLU A 24 6.390 13.975 -38.168 1.00 12.12 C ATOM 370 OE1 GLU A 24 5.896 13.317 -39.107 1.00 30.53 O ATOM 371 OE2 GLU A 24 7.399 14.700 -38.296 1.00 21.44 O ATOM 0 H GLU A 24 5.939 15.147 -34.459 1.00 31.51 H new ATOM 0 HA GLU A 24 3.188 15.764 -35.363 1.00 75.42 H new ATOM 0 HB2 GLU A 24 3.631 14.066 -37.173 1.00 65.33 H new ATOM 0 HB3 GLU A 24 4.517 15.568 -37.346 1.00 65.33 H new ATOM 0 HG2 GLU A 24 6.419 14.276 -36.050 1.00 53.12 H new ATOM 0 HG3 GLU A 24 5.541 12.847 -36.560 1.00 53.12 H new ATOM 378 N THR A 25 2.407 13.319 -34.863 1.00 54.42 N ATOM 379 CA THR A 25 1.871 12.142 -34.191 1.00 51.25 C ATOM 380 C THR A 25 0.835 11.438 -35.060 1.00 32.43 C ATOM 381 O THR A 25 0.311 12.016 -36.012 1.00 50.12 O ATOM 382 CB THR A 25 1.228 12.510 -32.841 1.00 73.00 C ATOM 383 OG1 THR A 25 2.011 13.511 -32.182 1.00 24.34 O ATOM 384 CG2 THR A 25 1.106 11.284 -31.948 1.00 53.42 C ATOM 0 H THR A 25 1.804 13.699 -35.592 1.00 54.42 H new ATOM 0 HA THR A 25 2.710 11.469 -34.013 1.00 51.25 H new ATOM 0 HB THR A 25 0.229 12.900 -33.034 1.00 73.00 H new ATOM 0 HG1 THR A 25 2.064 13.307 -31.225 1.00 24.34 H new ATOM 0 HG21 THR A 25 0.649 11.568 -31.000 1.00 53.42 H new ATOM 0 HG22 THR A 25 0.485 10.536 -32.440 1.00 53.42 H new ATOM 0 HG23 THR A 25 2.097 10.868 -31.763 1.00 53.42 H new ATOM 392 N CYS A 26 0.542 10.185 -34.725 1.00 43.30 N ATOM 393 CA CYS A 26 -0.432 9.401 -35.474 1.00 21.22 C ATOM 394 C CYS A 26 -1.025 8.296 -34.604 1.00 0.21 C ATOM 395 O CYS A 26 -0.337 7.717 -33.763 1.00 51.21 O ATOM 396 CB CYS A 26 0.220 8.792 -36.717 1.00 34.31 C ATOM 397 SG CYS A 26 -0.881 8.703 -38.166 1.00 34.25 S ATOM 0 H CYS A 26 0.966 9.692 -33.939 1.00 43.30 H new ATOM 0 HA CYS A 26 -1.237 10.067 -35.784 1.00 21.22 H new ATOM 0 HB2 CYS A 26 1.100 9.380 -36.978 1.00 34.31 H new ATOM 0 HB3 CYS A 26 0.568 7.788 -36.476 1.00 34.31 H new ATOM 402 N SER A 27 -2.306 8.009 -34.813 1.00 1.51 N ATOM 403 CA SER A 27 -2.993 6.977 -34.046 1.00 12.01 C ATOM 404 C SER A 27 -4.340 6.638 -34.677 1.00 14.04 C ATOM 405 O SER A 27 -5.146 7.523 -34.960 1.00 50.44 O ATOM 406 CB SER A 27 -3.195 7.435 -32.600 1.00 41.22 C ATOM 407 OG SER A 27 -3.692 6.380 -31.795 1.00 63.14 O ATOM 0 H SER A 27 -2.889 8.477 -35.507 1.00 1.51 H new ATOM 0 HA SER A 27 -2.372 6.081 -34.052 1.00 12.01 H new ATOM 0 HB2 SER A 27 -2.249 7.792 -32.193 1.00 41.22 H new ATOM 0 HB3 SER A 27 -3.890 8.274 -32.575 1.00 41.22 H new ATOM 0 HG SER A 27 -4.106 6.751 -30.988 1.00 63.14 H new ATOM 413 N GLY A 28 -4.578 5.348 -34.893 1.00 65.32 N ATOM 414 CA GLY A 28 -5.827 4.913 -35.489 1.00 34.02 C ATOM 415 C GLY A 28 -6.283 3.566 -34.963 1.00 42.20 C ATOM 416 O GLY A 28 -5.629 2.549 -35.191 1.00 43.51 O ATOM 0 H GLY A 28 -3.927 4.596 -34.666 1.00 65.32 H new ATOM 0 HA2 GLY A 28 -6.599 5.657 -35.291 1.00 34.02 H new ATOM 0 HA3 GLY A 28 -5.709 4.856 -36.571 1.00 34.02 H new ATOM 420 N GLY A 29 -7.408 3.559 -34.255 1.00 31.53 N ATOM 421 CA GLY A 29 -7.930 2.321 -33.704 1.00 41.34 C ATOM 422 C GLY A 29 -8.113 2.387 -32.201 1.00 40.11 C ATOM 423 O GLY A 29 -7.942 1.387 -31.503 1.00 55.22 O ATOM 0 H GLY A 29 -7.967 4.388 -34.053 1.00 31.53 H new ATOM 0 HA2 GLY A 29 -8.887 2.093 -34.174 1.00 41.34 H new ATOM 0 HA3 GLY A 29 -7.252 1.504 -33.949 1.00 41.34 H new ATOM 427 N PHE A 30 -8.460 3.568 -31.700 1.00 44.10 N ATOM 428 CA PHE A 30 -8.663 3.761 -30.269 1.00 53.41 C ATOM 429 C PHE A 30 -9.100 5.193 -29.970 1.00 72.53 C ATOM 430 O PHE A 30 -10.192 5.424 -29.451 1.00 50.11 O ATOM 431 CB PHE A 30 -7.380 3.437 -29.501 1.00 51.24 C ATOM 432 CG PHE A 30 -7.448 3.792 -28.043 1.00 60.44 C ATOM 433 CD1 PHE A 30 -8.021 2.920 -27.131 1.00 52.31 C ATOM 434 CD2 PHE A 30 -6.938 4.996 -27.585 1.00 72.40 C ATOM 435 CE1 PHE A 30 -8.086 3.245 -25.789 1.00 64.51 C ATOM 436 CE2 PHE A 30 -6.999 5.325 -26.244 1.00 54.10 C ATOM 437 CZ PHE A 30 -7.573 4.448 -25.345 1.00 30.22 C ATOM 0 H PHE A 30 -8.606 4.405 -32.264 1.00 44.10 H new ATOM 0 HA PHE A 30 -9.453 3.083 -29.945 1.00 53.41 H new ATOM 0 HB2 PHE A 30 -7.167 2.372 -29.598 1.00 51.24 H new ATOM 0 HB3 PHE A 30 -6.547 3.972 -29.958 1.00 51.24 H new ATOM 0 HD1 PHE A 30 -8.421 1.977 -27.472 1.00 52.31 H new ATOM 0 HD2 PHE A 30 -6.488 5.685 -28.284 1.00 72.40 H new ATOM 0 HE1 PHE A 30 -8.538 2.559 -25.088 1.00 64.51 H new ATOM 0 HE2 PHE A 30 -6.598 6.267 -25.900 1.00 54.10 H new ATOM 0 HZ PHE A 30 -7.621 4.702 -24.296 1.00 30.22 H new ATOM 447 N SER A 31 -8.239 6.149 -30.302 1.00 10.22 N ATOM 448 CA SER A 31 -8.533 7.558 -30.066 1.00 30.25 C ATOM 449 C SER A 31 -8.624 8.322 -31.383 1.00 11.22 C ATOM 450 O SER A 31 -9.280 9.362 -31.467 1.00 63.40 O ATOM 451 CB SER A 31 -7.458 8.182 -29.174 1.00 12.33 C ATOM 452 OG SER A 31 -7.674 7.858 -27.811 1.00 55.12 O ATOM 0 H SER A 31 -7.332 5.974 -30.735 1.00 10.22 H new ATOM 0 HA SER A 31 -9.497 7.623 -29.561 1.00 30.25 H new ATOM 0 HB2 SER A 31 -6.474 7.829 -29.483 1.00 12.33 H new ATOM 0 HB3 SER A 31 -7.461 9.265 -29.298 1.00 12.33 H new ATOM 0 HG SER A 31 -7.654 6.885 -27.699 1.00 55.12 H new ATOM 458 N LEU A 32 -7.962 7.800 -32.409 1.00 42.12 N ATOM 459 CA LEU A 32 -7.967 8.432 -33.724 1.00 42.10 C ATOM 460 C LEU A 32 -7.469 9.871 -33.638 1.00 42.34 C ATOM 461 O LEU A 32 -8.247 10.796 -33.406 1.00 10.53 O ATOM 462 CB LEU A 32 -9.375 8.402 -34.321 1.00 11.45 C ATOM 463 CG LEU A 32 -9.524 8.999 -35.720 1.00 42.53 C ATOM 464 CD1 LEU A 32 -9.545 7.900 -36.770 1.00 64.44 C ATOM 465 CD2 LEU A 32 -10.785 9.847 -35.808 1.00 20.44 C ATOM 0 H LEU A 32 -7.415 6.941 -32.356 1.00 42.12 H new ATOM 0 HA LEU A 32 -7.293 7.872 -34.372 1.00 42.10 H new ATOM 0 HB2 LEU A 32 -9.713 7.366 -34.352 1.00 11.45 H new ATOM 0 HB3 LEU A 32 -10.045 8.936 -33.647 1.00 11.45 H new ATOM 0 HG LEU A 32 -8.665 9.641 -35.913 1.00 42.53 H new ATOM 0 HD11 LEU A 32 -9.652 8.344 -37.760 1.00 64.44 H new ATOM 0 HD12 LEU A 32 -8.614 7.335 -36.724 1.00 64.44 H new ATOM 0 HD13 LEU A 32 -10.385 7.231 -36.580 1.00 64.44 H new ATOM 0 HD21 LEU A 32 -10.874 10.264 -36.811 1.00 20.44 H new ATOM 0 HD22 LEU A 32 -11.656 9.227 -35.594 1.00 20.44 H new ATOM 0 HD23 LEU A 32 -10.729 10.658 -35.082 1.00 20.44 H new ATOM 477 N LYS A 33 -6.167 10.054 -33.830 1.00 63.40 N ATOM 478 CA LYS A 33 -5.564 11.380 -33.778 1.00 44.13 C ATOM 479 C LYS A 33 -4.226 11.398 -34.511 1.00 42.50 C ATOM 480 O LYS A 33 -3.651 10.350 -34.799 1.00 22.34 O ATOM 481 CB LYS A 33 -5.367 11.817 -32.325 1.00 11.21 C ATOM 482 CG LYS A 33 -4.385 10.950 -31.557 1.00 3.35 C ATOM 483 CD LYS A 33 -3.387 11.793 -30.779 1.00 72.33 C ATOM 484 CE LYS A 33 -4.073 12.609 -29.694 1.00 42.15 C ATOM 485 NZ LYS A 33 -3.150 12.920 -28.567 1.00 74.54 N ATOM 0 H LYS A 33 -5.509 9.299 -34.023 1.00 63.40 H new ATOM 0 HA LYS A 33 -6.239 12.078 -34.272 1.00 44.13 H new ATOM 0 HB2 LYS A 33 -5.017 12.849 -32.309 1.00 11.21 H new ATOM 0 HB3 LYS A 33 -6.330 11.799 -31.815 1.00 11.21 H new ATOM 0 HG2 LYS A 33 -4.930 10.303 -30.870 1.00 3.35 H new ATOM 0 HG3 LYS A 33 -3.851 10.301 -32.251 1.00 3.35 H new ATOM 0 HD2 LYS A 33 -2.635 11.145 -30.328 1.00 72.33 H new ATOM 0 HD3 LYS A 33 -2.863 12.462 -31.462 1.00 72.33 H new ATOM 0 HE2 LYS A 33 -4.450 13.538 -30.122 1.00 42.15 H new ATOM 0 HE3 LYS A 33 -4.935 12.059 -29.316 1.00 42.15 H new ATOM 0 HZ1 LYS A 33 -3.655 13.477 -27.848 1.00 74.54 H new ATOM 0 HZ2 LYS A 33 -2.810 12.034 -28.142 1.00 74.54 H new ATOM 0 HZ3 LYS A 33 -2.340 13.467 -28.923 1.00 74.54 H new ATOM 499 N ASN A 34 -3.736 12.598 -34.809 1.00 22.52 N ATOM 500 CA ASN A 34 -2.465 12.752 -35.507 1.00 62.22 C ATOM 501 C ASN A 34 -2.014 14.209 -35.500 1.00 41.34 C ATOM 502 O ASN A 34 -2.820 15.120 -35.693 1.00 45.03 O ATOM 503 CB ASN A 34 -2.587 12.251 -36.948 1.00 25.33 C ATOM 504 CG ASN A 34 -3.980 12.447 -37.512 1.00 52.24 C ATOM 505 OD1 ASN A 34 -4.588 11.513 -38.035 1.00 63.41 O ATOM 506 ND2 ASN A 34 -4.493 13.668 -37.409 1.00 75.44 N ATOM 0 H ASN A 34 -4.200 13.477 -34.578 1.00 22.52 H new ATOM 0 HA ASN A 34 -1.717 12.156 -34.984 1.00 62.22 H new ATOM 0 HB2 ASN A 34 -1.867 12.777 -37.575 1.00 25.33 H new ATOM 0 HB3 ASN A 34 -2.329 11.193 -36.985 1.00 25.33 H new ATOM 0 HD21 ASN A 34 -5.427 13.861 -37.771 1.00 75.44 H new ATOM 0 HD22 ASN A 34 -3.953 14.412 -36.968 1.00 75.44 H new ATOM 513 N ASP A 35 -0.722 14.422 -35.278 1.00 24.24 N ATOM 514 CA ASP A 35 -0.162 15.768 -35.247 1.00 53.33 C ATOM 515 C ASP A 35 0.607 16.066 -36.530 1.00 64.03 C ATOM 516 O ASP A 35 1.430 15.264 -36.974 1.00 74.21 O ATOM 517 CB ASP A 35 0.757 15.935 -34.036 1.00 71.52 C ATOM 518 CG ASP A 35 0.093 16.696 -32.906 1.00 31.54 C ATOM 519 OD1 ASP A 35 -0.040 17.932 -33.020 1.00 54.21 O ATOM 520 OD2 ASP A 35 -0.294 16.054 -31.907 1.00 13.45 O ATOM 0 H ASP A 35 -0.042 13.679 -35.117 1.00 24.24 H new ATOM 0 HA ASP A 35 -0.987 16.476 -35.166 1.00 53.33 H new ATOM 0 HB2 ASP A 35 1.063 14.952 -33.678 1.00 71.52 H new ATOM 0 HB3 ASP A 35 1.663 16.460 -34.340 1.00 71.52 H new ATOM 525 N CYS A 36 0.335 17.224 -37.123 1.00 34.32 N ATOM 526 CA CYS A 36 0.999 17.628 -38.356 1.00 24.43 C ATOM 527 C CYS A 36 2.514 17.488 -38.228 1.00 74.53 C ATOM 528 O CYS A 36 3.039 17.295 -37.132 1.00 2.41 O ATOM 529 CB CYS A 36 0.637 19.073 -38.705 1.00 65.51 C ATOM 530 SG CYS A 36 -0.501 19.233 -40.118 1.00 12.00 S ATOM 0 H CYS A 36 -0.342 17.900 -36.768 1.00 34.32 H new ATOM 0 HA CYS A 36 0.657 16.972 -39.156 1.00 24.43 H new ATOM 0 HB2 CYS A 36 0.184 19.544 -37.832 1.00 65.51 H new ATOM 0 HB3 CYS A 36 1.552 19.623 -38.925 1.00 65.51 H new ATOM 0 HG CYS A 36 -0.112 18.450 -41.080 1.00 12.00 H new ATOM 535 N TRP A 37 3.208 17.585 -39.356 1.00 52.32 N ATOM 536 CA TRP A 37 4.662 17.470 -39.371 1.00 73.21 C ATOM 537 C TRP A 37 5.309 18.797 -39.750 1.00 4.02 C ATOM 538 O TRP A 37 4.644 19.832 -39.799 1.00 2.21 O ATOM 539 CB TRP A 37 5.097 16.378 -40.350 1.00 21.02 C ATOM 540 CG TRP A 37 4.688 16.652 -41.765 1.00 61.25 C ATOM 541 CD1 TRP A 37 3.442 16.499 -42.303 1.00 31.12 C ATOM 542 CD2 TRP A 37 5.528 17.124 -42.824 1.00 44.31 C ATOM 543 NE1 TRP A 37 3.457 16.848 -43.632 1.00 31.23 N ATOM 544 CE2 TRP A 37 4.725 17.236 -43.976 1.00 33.14 C ATOM 545 CE3 TRP A 37 6.881 17.466 -42.911 1.00 34.01 C ATOM 546 CZ2 TRP A 37 5.231 17.673 -45.197 1.00 11.23 C ATOM 547 CZ3 TRP A 37 7.381 17.900 -44.124 1.00 25.54 C ATOM 548 CH2 TRP A 37 6.558 18.001 -45.253 1.00 63.10 C ATOM 0 H TRP A 37 2.788 17.743 -40.272 1.00 52.32 H new ATOM 0 HA TRP A 37 4.991 17.201 -38.367 1.00 73.21 H new ATOM 0 HB2 TRP A 37 6.181 16.272 -40.307 1.00 21.02 H new ATOM 0 HB3 TRP A 37 4.671 15.426 -40.034 1.00 21.02 H new ATOM 0 HD1 TRP A 37 2.572 16.154 -41.763 1.00 31.12 H new ATOM 0 HE1 TRP A 37 2.654 16.822 -44.261 1.00 31.23 H new ATOM 0 HE3 TRP A 37 7.524 17.392 -42.046 1.00 34.01 H new ATOM 0 HZ2 TRP A 37 4.599 17.750 -46.069 1.00 11.23 H new ATOM 0 HZ3 TRP A 37 8.425 18.166 -44.203 1.00 25.54 H new ATOM 0 HH2 TRP A 37 6.979 18.345 -46.186 1.00 63.10 H new ATOM 559 N CYS A 38 6.611 18.761 -40.017 1.00 75.41 N ATOM 560 CA CYS A 38 7.349 19.961 -40.391 1.00 73.35 C ATOM 561 C CYS A 38 6.593 20.755 -41.453 1.00 1.11 C ATOM 562 O CYS A 38 6.039 20.185 -42.394 1.00 0.35 O ATOM 563 CB CYS A 38 8.739 19.589 -40.911 1.00 31.53 C ATOM 564 SG CYS A 38 10.109 20.260 -39.915 1.00 33.20 S ATOM 0 H CYS A 38 7.176 17.913 -39.981 1.00 75.41 H new ATOM 0 HA CYS A 38 7.455 20.584 -39.503 1.00 73.35 H new ATOM 0 HB2 CYS A 38 8.825 18.503 -40.943 1.00 31.53 H new ATOM 0 HB3 CYS A 38 8.840 19.947 -41.936 1.00 31.53 H new ATOM 569 N CYS A 39 6.575 22.074 -41.295 1.00 42.44 N ATOM 570 CA CYS A 39 5.888 22.948 -42.239 1.00 4.54 C ATOM 571 C CYS A 39 6.717 23.139 -43.506 1.00 12.11 C ATOM 572 O CYS A 39 7.706 22.438 -43.726 1.00 14.20 O ATOM 573 CB CYS A 39 5.603 24.306 -41.593 1.00 44.25 C ATOM 574 SG CYS A 39 3.848 24.792 -41.628 1.00 41.12 S ATOM 0 H CYS A 39 7.028 22.561 -40.522 1.00 42.44 H new ATOM 0 HA CYS A 39 4.944 22.477 -42.512 1.00 4.54 H new ATOM 0 HB2 CYS A 39 5.942 24.282 -40.557 1.00 44.25 H new ATOM 0 HB3 CYS A 39 6.191 25.069 -42.103 1.00 44.25 H new ATOM 579 N LEU A 40 6.307 24.092 -44.336 1.00 71.31 N ATOM 580 CA LEU A 40 7.011 24.376 -45.582 1.00 33.21 C ATOM 581 C LEU A 40 8.505 24.558 -45.334 1.00 53.00 C ATOM 582 O LEU A 40 9.321 23.756 -45.786 1.00 64.54 O ATOM 583 CB LEU A 40 6.435 25.630 -46.241 1.00 52.24 C ATOM 584 CG LEU A 40 6.641 25.749 -47.752 1.00 12.12 C ATOM 585 CD1 LEU A 40 5.321 26.042 -48.449 1.00 4.30 C ATOM 586 CD2 LEU A 40 7.664 26.830 -48.067 1.00 44.20 C ATOM 0 H LEU A 40 5.491 24.681 -44.169 1.00 71.31 H new ATOM 0 HA LEU A 40 6.874 23.526 -46.250 1.00 33.21 H new ATOM 0 HB2 LEU A 40 5.365 25.665 -46.036 1.00 52.24 H new ATOM 0 HB3 LEU A 40 6.879 26.504 -45.764 1.00 52.24 H new ATOM 0 HG LEU A 40 7.021 24.798 -48.124 1.00 12.12 H new ATOM 0 HD11 LEU A 40 5.487 26.123 -49.523 1.00 4.30 H new ATOM 0 HD12 LEU A 40 4.618 25.233 -48.251 1.00 4.30 H new ATOM 0 HD13 LEU A 40 4.911 26.980 -48.073 1.00 4.30 H new ATOM 0 HD21 LEU A 40 7.798 26.901 -49.146 1.00 44.20 H new ATOM 0 HD22 LEU A 40 7.312 27.787 -47.681 1.00 44.20 H new ATOM 0 HD23 LEU A 40 8.616 26.578 -47.599 1.00 44.20 H new ATOM 598 N ARG A 41 8.854 25.617 -44.611 1.00 65.12 N ATOM 599 CA ARG A 41 10.250 25.904 -44.302 1.00 61.21 C ATOM 600 C ARG A 41 10.359 26.985 -43.231 1.00 35.24 C ATOM 601 O ARG A 41 9.430 27.768 -43.028 1.00 11.34 O ATOM 602 CB ARG A 41 10.994 26.345 -45.564 1.00 32.00 C ATOM 603 CG ARG A 41 10.517 27.678 -46.118 1.00 34.44 C ATOM 604 CD ARG A 41 11.684 28.594 -46.449 1.00 24.34 C ATOM 605 NE ARG A 41 12.539 28.832 -45.288 1.00 60.15 N ATOM 606 CZ ARG A 41 13.602 29.628 -45.310 1.00 11.41 C ATOM 607 NH1 ARG A 41 13.939 30.260 -46.426 1.00 14.22 N ATOM 608 NH2 ARG A 41 14.330 29.795 -44.213 1.00 61.52 N ATOM 0 H ARG A 41 8.190 26.290 -44.228 1.00 65.12 H new ATOM 0 HA ARG A 41 10.706 24.991 -43.920 1.00 61.21 H new ATOM 0 HB2 ARG A 41 12.059 26.413 -45.342 1.00 32.00 H new ATOM 0 HB3 ARG A 41 10.877 25.579 -46.331 1.00 32.00 H new ATOM 0 HG2 ARG A 41 9.921 27.508 -47.015 1.00 34.44 H new ATOM 0 HG3 ARG A 41 9.867 28.164 -45.390 1.00 34.44 H new ATOM 0 HD2 ARG A 41 12.276 28.152 -47.251 1.00 24.34 H new ATOM 0 HD3 ARG A 41 11.304 29.546 -46.821 1.00 24.34 H new ATOM 0 HE ARG A 41 12.307 28.361 -44.413 1.00 60.15 H new ATOM 0 HH11 ARG A 41 13.381 30.136 -47.271 1.00 14.22 H new ATOM 0 HH12 ARG A 41 14.756 30.871 -46.440 1.00 14.22 H new ATOM 0 HH21 ARG A 41 14.073 29.312 -43.352 1.00 61.52 H new ATOM 0 HH22 ARG A 41 15.146 30.406 -44.231 1.00 61.52 H new ATOM 622 N LEU A 42 11.497 27.021 -42.548 1.00 2.15 N ATOM 623 CA LEU A 42 11.728 28.006 -41.496 1.00 34.30 C ATOM 624 C LEU A 42 13.220 28.190 -41.240 1.00 50.22 C ATOM 625 O LEU A 42 14.018 27.281 -41.471 1.00 13.14 O ATOM 626 CB LEU A 42 11.027 27.577 -40.206 1.00 33.41 C ATOM 627 CG LEU A 42 10.884 26.070 -39.989 1.00 75.30 C ATOM 628 CD1 LEU A 42 11.243 25.700 -38.559 1.00 24.35 C ATOM 629 CD2 LEU A 42 9.469 25.615 -40.320 1.00 4.33 C ATOM 0 H LEU A 42 12.275 26.380 -42.703 1.00 2.15 H new ATOM 0 HA LEU A 42 11.315 28.959 -41.828 1.00 34.30 H new ATOM 0 HB2 LEU A 42 11.575 27.995 -39.362 1.00 33.41 H new ATOM 0 HB3 LEU A 42 10.032 28.022 -40.192 1.00 33.41 H new ATOM 0 HG LEU A 42 11.575 25.559 -40.659 1.00 75.30 H new ATOM 0 HD11 LEU A 42 11.135 24.624 -38.424 1.00 24.35 H new ATOM 0 HD12 LEU A 42 12.274 25.990 -38.356 1.00 24.35 H new ATOM 0 HD13 LEU A 42 10.578 26.221 -37.870 1.00 24.35 H new ATOM 0 HD21 LEU A 42 9.386 24.540 -40.160 1.00 4.33 H new ATOM 0 HD22 LEU A 42 8.760 26.134 -39.675 1.00 4.33 H new ATOM 0 HD23 LEU A 42 9.247 25.845 -41.362 1.00 4.33 H new ATOM 641 N LYS A 43 13.591 29.372 -40.760 1.00 50.44 N ATOM 642 CA LYS A 43 14.987 29.677 -40.469 1.00 71.52 C ATOM 643 C LYS A 43 15.373 29.180 -39.080 1.00 5.03 C ATOM 644 O LYS A 43 16.239 28.316 -38.936 1.00 31.32 O ATOM 645 CB LYS A 43 15.234 31.183 -40.571 1.00 11.41 C ATOM 646 CG LYS A 43 16.649 31.594 -40.204 1.00 24.15 C ATOM 647 CD LYS A 43 16.666 32.530 -39.007 1.00 53.30 C ATOM 648 CE LYS A 43 17.820 33.518 -39.088 1.00 32.23 C ATOM 649 NZ LYS A 43 18.172 34.070 -37.750 1.00 54.23 N ATOM 0 H LYS A 43 12.944 30.135 -40.564 1.00 50.44 H new ATOM 0 HA LYS A 43 15.606 29.164 -41.205 1.00 71.52 H new ATOM 0 HB2 LYS A 43 15.023 31.509 -41.589 1.00 11.41 H new ATOM 0 HB3 LYS A 43 14.533 31.703 -39.918 1.00 11.41 H new ATOM 0 HG2 LYS A 43 17.240 30.706 -39.981 1.00 24.15 H new ATOM 0 HG3 LYS A 43 17.119 32.084 -41.057 1.00 24.15 H new ATOM 0 HD2 LYS A 43 15.723 33.074 -38.956 1.00 53.30 H new ATOM 0 HD3 LYS A 43 16.748 31.947 -38.089 1.00 53.30 H new ATOM 0 HE2 LYS A 43 18.691 33.024 -39.518 1.00 32.23 H new ATOM 0 HE3 LYS A 43 17.553 34.334 -39.759 1.00 32.23 H new ATOM 0 HZ1 LYS A 43 18.962 34.739 -37.847 1.00 54.23 H new ATOM 0 HZ2 LYS A 43 17.348 34.563 -37.350 1.00 54.23 H new ATOM 0 HZ3 LYS A 43 18.452 33.294 -37.117 1.00 54.23 H new ATOM 663 N THR A 44 14.726 29.731 -38.058 1.00 34.13 N ATOM 664 CA THR A 44 15.001 29.344 -36.680 1.00 23.10 C ATOM 665 C THR A 44 13.889 28.462 -36.123 1.00 41.44 C ATOM 666 O THR A 44 14.139 27.557 -35.327 1.00 44.32 O ATOM 667 CB THR A 44 15.166 30.577 -35.772 1.00 42.32 C ATOM 668 OG1 THR A 44 15.714 30.186 -34.509 1.00 23.25 O ATOM 669 CG2 THR A 44 13.831 31.274 -35.558 1.00 32.34 C ATOM 0 H THR A 44 14.007 30.447 -38.159 1.00 34.13 H new ATOM 0 HA THR A 44 15.935 28.782 -36.691 1.00 23.10 H new ATOM 0 HB THR A 44 15.847 31.273 -36.262 1.00 42.32 H new ATOM 0 HG1 THR A 44 15.817 30.976 -33.938 1.00 23.25 H new ATOM 0 HG21 THR A 44 13.973 32.142 -34.914 1.00 32.34 H new ATOM 0 HG22 THR A 44 13.431 31.597 -36.519 1.00 32.34 H new ATOM 0 HG23 THR A 44 13.131 30.583 -35.088 1.00 32.34 H new ATOM 677 N LYS A 45 12.659 28.732 -36.548 1.00 20.44 N ATOM 678 CA LYS A 45 11.507 27.962 -36.094 1.00 30.14 C ATOM 679 C LYS A 45 10.234 28.422 -36.797 1.00 31.23 C ATOM 680 O LYS A 45 9.320 27.630 -37.024 1.00 34.04 O ATOM 681 CB LYS A 45 11.343 28.097 -34.578 1.00 55.11 C ATOM 682 CG LYS A 45 10.732 29.420 -34.148 1.00 64.11 C ATOM 683 CD LYS A 45 9.229 29.305 -33.959 1.00 50.45 C ATOM 684 CE LYS A 45 8.648 30.565 -33.335 1.00 22.45 C ATOM 685 NZ LYS A 45 8.155 30.320 -31.951 1.00 10.42 N ATOM 0 H LYS A 45 12.435 29.478 -37.206 1.00 20.44 H new ATOM 0 HA LYS A 45 11.680 26.915 -36.343 1.00 30.14 H new ATOM 0 HB2 LYS A 45 10.717 27.282 -34.215 1.00 55.11 H new ATOM 0 HB3 LYS A 45 12.318 27.986 -34.104 1.00 55.11 H new ATOM 0 HG2 LYS A 45 11.193 29.749 -33.216 1.00 64.11 H new ATOM 0 HG3 LYS A 45 10.948 30.182 -34.897 1.00 64.11 H new ATOM 0 HD2 LYS A 45 8.753 29.122 -34.922 1.00 50.45 H new ATOM 0 HD3 LYS A 45 9.005 28.447 -33.325 1.00 50.45 H new ATOM 0 HE2 LYS A 45 9.408 31.346 -33.317 1.00 22.45 H new ATOM 0 HE3 LYS A 45 7.829 30.932 -33.953 1.00 22.45 H new ATOM 0 HZ1 LYS A 45 7.767 31.202 -31.560 1.00 10.42 H new ATOM 0 HZ2 LYS A 45 7.412 29.593 -31.971 1.00 10.42 H new ATOM 0 HZ3 LYS A 45 8.942 29.994 -31.355 1.00 10.42 H new ATOM 699 N GLN A 46 10.183 29.705 -37.140 1.00 23.13 N ATOM 700 CA GLN A 46 9.022 30.269 -37.818 1.00 20.51 C ATOM 701 C GLN A 46 9.447 31.103 -39.022 1.00 13.35 C ATOM 702 O GLN A 46 10.452 31.812 -38.974 1.00 54.11 O ATOM 703 CB GLN A 46 8.206 31.127 -36.849 1.00 61.44 C ATOM 704 CG GLN A 46 8.999 32.267 -36.231 1.00 32.31 C ATOM 705 CD GLN A 46 8.203 33.036 -35.195 1.00 52.55 C ATOM 706 OE1 GLN A 46 8.707 33.352 -34.117 1.00 54.42 O ATOM 707 NE2 GLN A 46 6.952 33.343 -35.518 1.00 52.21 N ATOM 0 H GLN A 46 10.932 30.373 -36.960 1.00 23.13 H new ATOM 0 HA GLN A 46 8.403 29.445 -38.171 1.00 20.51 H new ATOM 0 HB2 GLN A 46 7.346 31.538 -37.377 1.00 61.44 H new ATOM 0 HB3 GLN A 46 7.818 30.492 -36.053 1.00 61.44 H new ATOM 0 HG2 GLN A 46 9.901 31.868 -35.768 1.00 32.31 H new ATOM 0 HG3 GLN A 46 9.320 32.950 -37.018 1.00 32.31 H new ATOM 0 HE21 GLN A 46 6.575 33.061 -36.423 1.00 52.21 H new ATOM 0 HE22 GLN A 46 6.368 33.861 -34.861 1.00 52.21 H new ATOM 716 N ALA A 47 8.675 31.014 -40.100 1.00 34.25 N ATOM 717 CA ALA A 47 8.970 31.762 -41.315 1.00 10.20 C ATOM 718 C ALA A 47 7.930 31.487 -42.396 1.00 32.14 C ATOM 719 O ALA A 47 7.087 32.335 -42.690 1.00 21.24 O ATOM 720 CB ALA A 47 10.363 31.418 -41.821 1.00 1.51 C ATOM 0 H ALA A 47 7.840 30.431 -40.156 1.00 34.25 H new ATOM 0 HA ALA A 47 8.934 32.825 -41.075 1.00 10.20 H new ATOM 0 HB1 ALA A 47 10.570 31.984 -42.729 1.00 1.51 H new ATOM 0 HB2 ALA A 47 11.100 31.672 -41.059 1.00 1.51 H new ATOM 0 HB3 ALA A 47 10.418 30.351 -42.038 1.00 1.51 H new ATOM 726 N ARG A 48 7.995 30.297 -42.984 1.00 44.11 N ATOM 727 CA ARG A 48 7.060 29.911 -44.034 1.00 1.42 C ATOM 728 C ARG A 48 6.300 28.646 -43.647 1.00 64.20 C ATOM 729 O ARG A 48 6.842 27.763 -42.980 1.00 55.32 O ATOM 730 CB ARG A 48 7.803 29.690 -45.352 1.00 63.15 C ATOM 731 CG ARG A 48 7.242 30.498 -46.511 1.00 71.21 C ATOM 732 CD ARG A 48 5.764 30.212 -46.725 1.00 14.34 C ATOM 733 NE ARG A 48 5.321 30.592 -48.064 1.00 33.54 N ATOM 734 CZ ARG A 48 4.081 30.413 -48.506 1.00 12.14 C ATOM 735 NH1 ARG A 48 3.166 29.864 -47.719 1.00 15.52 N ATOM 736 NH2 ARG A 48 3.754 30.784 -49.737 1.00 3.30 N ATOM 0 H ARG A 48 8.686 29.583 -42.751 1.00 44.11 H new ATOM 0 HA ARG A 48 6.342 30.721 -44.162 1.00 1.42 H new ATOM 0 HB2 ARG A 48 8.853 29.948 -45.215 1.00 63.15 H new ATOM 0 HB3 ARG A 48 7.766 28.631 -45.607 1.00 63.15 H new ATOM 0 HG2 ARG A 48 7.384 31.561 -46.317 1.00 71.21 H new ATOM 0 HG3 ARG A 48 7.795 30.263 -47.421 1.00 71.21 H new ATOM 0 HD2 ARG A 48 5.574 29.150 -46.568 1.00 14.34 H new ATOM 0 HD3 ARG A 48 5.179 30.754 -45.982 1.00 14.34 H new ATOM 0 HE ARG A 48 6.001 31.018 -48.694 1.00 33.54 H new ATOM 0 HH11 ARG A 48 3.413 29.578 -46.772 1.00 15.52 H new ATOM 0 HH12 ARG A 48 2.215 29.728 -48.061 1.00 15.52 H new ATOM 0 HH21 ARG A 48 4.455 31.207 -50.345 1.00 3.30 H new ATOM 0 HH22 ARG A 48 2.802 30.646 -50.075 1.00 3.30 H new ATOM 750 N CYS A 49 5.043 28.564 -44.069 1.00 42.34 N ATOM 751 CA CYS A 49 4.208 27.408 -43.767 1.00 52.33 C ATOM 752 C CYS A 49 3.368 27.012 -44.978 1.00 43.35 C ATOM 753 O CYS A 49 3.448 27.641 -46.034 1.00 64.40 O ATOM 754 CB CYS A 49 3.295 27.709 -42.577 1.00 2.42 C ATOM 755 SG CYS A 49 3.488 26.555 -41.181 1.00 64.10 S ATOM 0 H CYS A 49 4.580 29.285 -44.622 1.00 42.34 H new ATOM 0 HA CYS A 49 4.863 26.575 -43.513 1.00 52.33 H new ATOM 0 HB2 CYS A 49 3.494 28.722 -42.227 1.00 2.42 H new ATOM 0 HB3 CYS A 49 2.258 27.686 -42.913 1.00 2.42 H new ATOM 760 N TRP A 50 2.564 25.968 -44.818 1.00 23.44 N ATOM 761 CA TRP A 50 1.710 25.488 -45.898 1.00 34.23 C ATOM 762 C TRP A 50 0.249 25.838 -45.633 1.00 25.12 C ATOM 763 O TRP A 50 -0.319 25.444 -44.614 1.00 72.13 O ATOM 764 CB TRP A 50 1.862 23.975 -46.063 1.00 23.12 C ATOM 765 CG TRP A 50 1.895 23.534 -47.495 1.00 22.12 C ATOM 766 CD1 TRP A 50 0.914 23.708 -48.429 1.00 31.54 C ATOM 767 CD2 TRP A 50 2.963 22.845 -48.155 1.00 35.31 C ATOM 768 NE1 TRP A 50 1.307 23.168 -49.630 1.00 32.45 N ATOM 769 CE2 TRP A 50 2.560 22.633 -49.488 1.00 40.02 C ATOM 770 CE3 TRP A 50 4.220 22.388 -47.750 1.00 75.43 C ATOM 771 CZ2 TRP A 50 3.370 21.984 -50.416 1.00 22.53 C ATOM 772 CZ3 TRP A 50 5.022 21.743 -48.672 1.00 62.10 C ATOM 773 CH2 TRP A 50 4.596 21.546 -49.992 1.00 52.33 C ATOM 0 H TRP A 50 2.485 25.437 -43.951 1.00 23.44 H new ATOM 0 HA TRP A 50 2.021 25.980 -46.819 1.00 34.23 H new ATOM 0 HB2 TRP A 50 2.779 23.653 -45.570 1.00 23.12 H new ATOM 0 HB3 TRP A 50 1.036 23.477 -45.556 1.00 23.12 H new ATOM 0 HD1 TRP A 50 -0.032 24.198 -48.250 1.00 31.54 H new ATOM 0 HE1 TRP A 50 0.755 23.166 -50.488 1.00 32.45 H new ATOM 0 HE3 TRP A 50 4.558 22.536 -46.735 1.00 75.43 H new ATOM 0 HZ2 TRP A 50 3.043 21.832 -51.434 1.00 22.53 H new ATOM 0 HZ3 TRP A 50 5.995 21.384 -48.370 1.00 62.10 H new ATOM 0 HH2 TRP A 50 5.247 21.039 -50.689 1.00 52.33 H new ATOM 784 N LYS A 51 -0.353 26.580 -46.555 1.00 53.14 N ATOM 785 CA LYS A 51 -1.748 26.982 -46.423 1.00 15.52 C ATOM 786 C LYS A 51 -2.682 25.880 -46.914 1.00 4.40 C ATOM 787 O LYS A 51 -2.967 25.783 -48.107 1.00 11.11 O ATOM 788 CB LYS A 51 -2.006 28.271 -47.208 1.00 21.24 C ATOM 789 CG LYS A 51 -1.979 29.523 -46.348 1.00 23.43 C ATOM 790 CD LYS A 51 -0.612 30.187 -46.373 1.00 55.13 C ATOM 791 CE LYS A 51 -0.193 30.653 -44.987 1.00 71.14 C ATOM 792 NZ LYS A 51 -0.680 32.029 -44.694 1.00 13.12 N ATOM 0 H LYS A 51 0.104 26.916 -47.403 1.00 53.14 H new ATOM 0 HA LYS A 51 -1.949 27.160 -45.367 1.00 15.52 H new ATOM 0 HB2 LYS A 51 -1.256 28.364 -47.994 1.00 21.24 H new ATOM 0 HB3 LYS A 51 -2.976 28.199 -47.700 1.00 21.24 H new ATOM 0 HG2 LYS A 51 -2.733 30.226 -46.703 1.00 23.43 H new ATOM 0 HG3 LYS A 51 -2.241 29.266 -45.322 1.00 23.43 H new ATOM 0 HD2 LYS A 51 0.127 29.486 -46.761 1.00 55.13 H new ATOM 0 HD3 LYS A 51 -0.632 31.038 -47.054 1.00 55.13 H new ATOM 0 HE2 LYS A 51 -0.583 29.963 -44.239 1.00 71.14 H new ATOM 0 HE3 LYS A 51 0.894 30.628 -44.909 1.00 71.14 H new ATOM 0 HZ1 LYS A 51 -0.374 32.310 -43.741 1.00 13.12 H new ATOM 0 HZ2 LYS A 51 -0.288 32.692 -45.393 1.00 13.12 H new ATOM 0 HZ3 LYS A 51 -1.719 32.048 -44.744 1.00 13.12 H new ATOM 806 N GLU A 52 -3.154 25.054 -45.986 1.00 72.01 N ATOM 807 CA GLU A 52 -4.056 23.960 -46.326 1.00 62.35 C ATOM 808 C GLU A 52 -5.367 24.493 -46.897 1.00 32.54 C ATOM 809 O GLU A 52 -6.143 23.750 -47.499 1.00 41.33 O ATOM 810 CB GLU A 52 -4.336 23.098 -45.094 1.00 22.24 C ATOM 811 CG GLU A 52 -3.086 22.726 -44.314 1.00 64.45 C ATOM 812 CD GLU A 52 -3.073 23.312 -42.916 1.00 75.11 C ATOM 813 OE1 GLU A 52 -3.547 24.455 -42.749 1.00 13.42 O ATOM 814 OE2 GLU A 52 -2.590 22.628 -41.990 1.00 15.24 O ATOM 0 H GLU A 52 -2.927 25.121 -44.994 1.00 72.01 H new ATOM 0 HA GLU A 52 -3.572 23.347 -47.086 1.00 62.35 H new ATOM 0 HB2 GLU A 52 -5.020 23.633 -44.435 1.00 22.24 H new ATOM 0 HB3 GLU A 52 -4.844 22.186 -45.407 1.00 22.24 H new ATOM 0 HG2 GLU A 52 -3.013 21.640 -44.249 1.00 64.45 H new ATOM 0 HG3 GLU A 52 -2.207 23.073 -44.857 1.00 64.45 H new ATOM 821 N LYS A 53 -5.609 25.784 -46.701 1.00 42.41 N ATOM 822 CA LYS A 53 -6.825 26.419 -47.195 1.00 40.11 C ATOM 823 C LYS A 53 -6.758 26.622 -48.705 1.00 43.43 C ATOM 824 O LYS A 53 -7.776 26.568 -49.393 1.00 53.24 O ATOM 825 CB LYS A 53 -7.042 27.764 -46.498 1.00 12.10 C ATOM 826 CG LYS A 53 -6.002 28.810 -46.857 1.00 45.41 C ATOM 827 CD LYS A 53 -5.868 29.861 -45.768 1.00 11.24 C ATOM 828 CE LYS A 53 -5.313 31.166 -46.317 1.00 52.40 C ATOM 829 NZ LYS A 53 -6.239 32.308 -46.077 1.00 73.40 N ATOM 0 H LYS A 53 -4.978 26.412 -46.203 1.00 42.41 H new ATOM 0 HA LYS A 53 -7.665 25.761 -46.972 1.00 40.11 H new ATOM 0 HB2 LYS A 53 -8.031 28.143 -46.758 1.00 12.10 H new ATOM 0 HB3 LYS A 53 -7.033 27.610 -45.419 1.00 12.10 H new ATOM 0 HG2 LYS A 53 -5.039 28.326 -47.017 1.00 45.41 H new ATOM 0 HG3 LYS A 53 -6.277 29.291 -47.796 1.00 45.41 H new ATOM 0 HD2 LYS A 53 -6.842 30.042 -45.314 1.00 11.24 H new ATOM 0 HD3 LYS A 53 -5.213 29.489 -44.980 1.00 11.24 H new ATOM 0 HE2 LYS A 53 -4.350 31.375 -45.851 1.00 52.40 H new ATOM 0 HE3 LYS A 53 -5.134 31.063 -47.387 1.00 52.40 H new ATOM 0 HZ1 LYS A 53 -5.824 33.179 -46.466 1.00 73.40 H new ATOM 0 HZ2 LYS A 53 -7.150 32.120 -46.543 1.00 73.40 H new ATOM 0 HZ3 LYS A 53 -6.390 32.423 -45.055 1.00 73.40 H new ATOM 843 N GLU A 54 -5.551 26.855 -49.214 1.00 34.05 N ATOM 844 CA GLU A 54 -5.353 27.065 -50.643 1.00 10.42 C ATOM 845 C GLU A 54 -4.772 25.817 -51.301 1.00 11.21 C ATOM 846 O GLU A 54 -5.175 25.437 -52.401 1.00 4.14 O ATOM 847 CB GLU A 54 -4.426 28.259 -50.881 1.00 53.33 C ATOM 848 CG GLU A 54 -5.100 29.605 -50.670 1.00 32.43 C ATOM 849 CD GLU A 54 -5.191 30.419 -51.946 1.00 33.41 C ATOM 850 OE1 GLU A 54 -4.148 30.606 -52.607 1.00 34.15 O ATOM 851 OE2 GLU A 54 -6.307 30.868 -52.284 1.00 25.12 O ATOM 0 H GLU A 54 -4.697 26.903 -48.658 1.00 34.05 H new ATOM 0 HA GLU A 54 -6.324 27.272 -51.092 1.00 10.42 H new ATOM 0 HB2 GLU A 54 -3.569 28.182 -50.211 1.00 53.33 H new ATOM 0 HB3 GLU A 54 -4.040 28.211 -51.899 1.00 53.33 H new ATOM 0 HG2 GLU A 54 -6.102 29.447 -50.272 1.00 32.43 H new ATOM 0 HG3 GLU A 54 -4.546 30.171 -49.921 1.00 32.43 H new ATOM 858 N PHE A 55 -3.823 25.184 -50.620 1.00 64.01 N ATOM 859 CA PHE A 55 -3.184 23.980 -51.138 1.00 73.43 C ATOM 860 C PHE A 55 -3.617 22.750 -50.345 1.00 14.21 C ATOM 861 O PHE A 55 -3.281 22.587 -49.172 1.00 31.21 O ATOM 862 CB PHE A 55 -1.662 24.122 -51.089 1.00 3.14 C ATOM 863 CG PHE A 55 -1.170 25.466 -51.544 1.00 53.41 C ATOM 864 CD1 PHE A 55 -1.198 25.810 -52.886 1.00 42.41 C ATOM 865 CD2 PHE A 55 -0.681 26.386 -50.630 1.00 54.15 C ATOM 866 CE1 PHE A 55 -0.745 27.046 -53.308 1.00 15.42 C ATOM 867 CE2 PHE A 55 -0.228 27.624 -51.046 1.00 71.13 C ATOM 868 CZ PHE A 55 -0.261 27.955 -52.387 1.00 32.33 C ATOM 0 H PHE A 55 -3.479 25.485 -49.708 1.00 64.01 H new ATOM 0 HA PHE A 55 -3.496 23.851 -52.174 1.00 73.43 H new ATOM 0 HB2 PHE A 55 -1.321 23.946 -50.069 1.00 3.14 H new ATOM 0 HB3 PHE A 55 -1.213 23.349 -51.713 1.00 3.14 H new ATOM 0 HD1 PHE A 55 -1.578 25.105 -53.610 1.00 42.41 H new ATOM 0 HD2 PHE A 55 -0.654 26.133 -49.580 1.00 54.15 H new ATOM 0 HE1 PHE A 55 -0.769 27.301 -54.357 1.00 15.42 H new ATOM 0 HE2 PHE A 55 0.151 28.332 -50.324 1.00 71.13 H new ATOM 0 HZ PHE A 55 0.091 28.922 -52.715 1.00 32.33 H new ATOM 878 N PRO A 56 -4.383 21.864 -50.999 1.00 63.12 N ATOM 879 CA PRO A 56 -4.879 20.634 -50.375 1.00 60.22 C ATOM 880 C PRO A 56 -3.765 19.626 -50.114 1.00 3.24 C ATOM 881 O PRO A 56 -3.917 18.715 -49.301 1.00 54.03 O ATOM 882 CB PRO A 56 -5.865 20.084 -51.409 1.00 41.32 C ATOM 883 CG PRO A 56 -5.399 20.641 -52.710 1.00 41.01 C ATOM 884 CD PRO A 56 -4.822 21.994 -52.399 1.00 11.34 C ATOM 0 HA PRO A 56 -5.325 20.824 -49.399 1.00 60.22 H new ATOM 0 HB2 PRO A 56 -5.860 18.994 -51.420 1.00 41.32 H new ATOM 0 HB3 PRO A 56 -6.886 20.396 -51.188 1.00 41.32 H new ATOM 0 HG2 PRO A 56 -4.650 19.993 -53.166 1.00 41.01 H new ATOM 0 HG3 PRO A 56 -6.224 20.722 -53.418 1.00 41.01 H new ATOM 0 HD2 PRO A 56 -3.990 22.238 -53.060 1.00 11.34 H new ATOM 0 HD3 PRO A 56 -5.564 22.784 -52.516 1.00 11.34 H new ATOM 892 N ASN A 57 -2.644 19.797 -50.807 1.00 61.01 N ATOM 893 CA ASN A 57 -1.503 18.902 -50.649 1.00 75.33 C ATOM 894 C ASN A 57 -1.071 18.824 -49.188 1.00 41.23 C ATOM 895 O ASN A 57 -0.797 17.743 -48.668 1.00 12.10 O ATOM 896 CB ASN A 57 -0.334 19.374 -51.515 1.00 2.51 C ATOM 897 CG ASN A 57 0.469 18.220 -52.083 1.00 31.13 C ATOM 898 OD1 ASN A 57 0.831 17.273 -51.225 1.00 55.24 O flip ATOM 899 ND2 ASN A 57 0.760 18.180 -53.278 1.00 61.01 N flip ATOM 0 H ASN A 57 -2.501 20.547 -51.483 1.00 61.01 H new ATOM 0 HA ASN A 57 -1.806 17.906 -50.973 1.00 75.33 H new ATOM 0 HB2 ASN A 57 -0.715 19.985 -52.333 1.00 2.51 H new ATOM 0 HB3 ASN A 57 0.321 20.011 -50.920 1.00 2.51 H new ATOM 0 HD21 ASN A 57 0.461 18.930 -53.901 1.00 61.01 H new ATOM 0 HD22 ASN A 57 1.300 17.397 -53.645 1.00 61.01 H new ATOM 906 N ALA A 58 -1.012 19.978 -48.532 1.00 51.53 N ATOM 907 CA ALA A 58 -0.616 20.041 -47.131 1.00 43.51 C ATOM 908 C ALA A 58 -1.551 19.212 -46.258 1.00 70.31 C ATOM 909 O ALA A 58 -1.108 18.503 -45.354 1.00 61.22 O ATOM 910 CB ALA A 58 -0.589 21.486 -46.655 1.00 0.25 C ATOM 0 H ALA A 58 -1.234 20.882 -48.949 1.00 51.53 H new ATOM 0 HA ALA A 58 0.386 19.622 -47.043 1.00 43.51 H new ATOM 0 HB1 ALA A 58 -0.292 21.518 -45.607 1.00 0.25 H new ATOM 0 HB2 ALA A 58 0.125 22.053 -47.252 1.00 0.25 H new ATOM 0 HB3 ALA A 58 -1.581 21.924 -46.764 1.00 0.25 H new ATOM 916 N LYS A 59 -2.848 19.305 -46.533 1.00 65.13 N ATOM 917 CA LYS A 59 -3.847 18.563 -45.774 1.00 23.31 C ATOM 918 C LYS A 59 -3.656 17.059 -45.948 1.00 11.33 C ATOM 919 O LYS A 59 -3.703 16.303 -44.978 1.00 63.03 O ATOM 920 CB LYS A 59 -5.256 18.963 -46.217 1.00 45.52 C ATOM 921 CG LYS A 59 -6.341 18.554 -45.237 1.00 72.32 C ATOM 922 CD LYS A 59 -7.376 17.657 -45.895 1.00 34.42 C ATOM 923 CE LYS A 59 -6.889 16.219 -45.987 1.00 75.44 C ATOM 924 NZ LYS A 59 -7.969 15.295 -46.435 1.00 44.33 N ATOM 0 H LYS A 59 -3.232 19.888 -47.277 1.00 65.13 H new ATOM 0 HA LYS A 59 -3.721 18.808 -44.719 1.00 23.31 H new ATOM 0 HB2 LYS A 59 -5.291 20.044 -46.355 1.00 45.52 H new ATOM 0 HB3 LYS A 59 -5.465 18.511 -47.187 1.00 45.52 H new ATOM 0 HG2 LYS A 59 -5.892 18.033 -44.391 1.00 72.32 H new ATOM 0 HG3 LYS A 59 -6.829 19.444 -44.840 1.00 72.32 H new ATOM 0 HD2 LYS A 59 -8.305 17.692 -45.325 1.00 34.42 H new ATOM 0 HD3 LYS A 59 -7.601 18.031 -46.894 1.00 34.42 H new ATOM 0 HE2 LYS A 59 -6.051 16.163 -46.682 1.00 75.44 H new ATOM 0 HE3 LYS A 59 -6.517 15.898 -45.014 1.00 75.44 H new ATOM 0 HZ1 LYS A 59 -7.597 14.325 -46.485 1.00 44.33 H new ATOM 0 HZ2 LYS A 59 -8.758 15.329 -45.758 1.00 44.33 H new ATOM 0 HZ3 LYS A 59 -8.306 15.585 -47.375 1.00 44.33 H new ATOM 938 N GLU A 60 -3.440 16.634 -47.189 1.00 0.23 N ATOM 939 CA GLU A 60 -3.242 15.221 -47.488 1.00 24.14 C ATOM 940 C GLU A 60 -2.004 14.683 -46.776 1.00 21.34 C ATOM 941 O GLU A 60 -2.015 13.574 -46.239 1.00 13.25 O ATOM 942 CB GLU A 60 -3.107 15.010 -48.997 1.00 51.01 C ATOM 943 CG GLU A 60 -4.226 14.175 -49.597 1.00 63.21 C ATOM 944 CD GLU A 60 -3.962 12.685 -49.492 1.00 14.22 C ATOM 945 OE1 GLU A 60 -4.120 12.133 -48.383 1.00 23.52 O ATOM 946 OE2 GLU A 60 -3.599 12.072 -50.517 1.00 40.42 O ATOM 0 H GLU A 60 -3.398 17.248 -48.003 1.00 0.23 H new ATOM 0 HA GLU A 60 -4.114 14.674 -47.129 1.00 24.14 H new ATOM 0 HB2 GLU A 60 -3.085 15.982 -49.491 1.00 51.01 H new ATOM 0 HB3 GLU A 60 -2.153 14.526 -49.204 1.00 51.01 H new ATOM 0 HG2 GLU A 60 -5.162 14.411 -49.091 1.00 63.21 H new ATOM 0 HG3 GLU A 60 -4.354 14.445 -50.645 1.00 63.21 H new ATOM 953 N LEU A 61 -0.937 15.475 -46.776 1.00 34.32 N ATOM 954 CA LEU A 61 0.310 15.079 -46.131 1.00 33.14 C ATOM 955 C LEU A 61 0.160 15.074 -44.613 1.00 11.33 C ATOM 956 O LEU A 61 0.746 14.240 -43.923 1.00 21.43 O ATOM 957 CB LEU A 61 1.441 16.024 -46.540 1.00 31.20 C ATOM 958 CG LEU A 61 1.685 16.167 -48.043 1.00 21.04 C ATOM 959 CD1 LEU A 61 2.228 17.550 -48.366 1.00 3.23 C ATOM 960 CD2 LEU A 61 2.641 15.089 -48.533 1.00 32.13 C ATOM 0 H LEU A 61 -0.911 16.395 -47.215 1.00 34.32 H new ATOM 0 HA LEU A 61 0.554 14.068 -46.457 1.00 33.14 H new ATOM 0 HB2 LEU A 61 1.228 17.012 -46.131 1.00 31.20 H new ATOM 0 HB3 LEU A 61 2.363 15.678 -46.074 1.00 31.20 H new ATOM 0 HG LEU A 61 0.733 16.043 -48.560 1.00 21.04 H new ATOM 0 HD11 LEU A 61 2.396 17.633 -49.440 1.00 3.23 H new ATOM 0 HD12 LEU A 61 1.509 18.306 -48.051 1.00 3.23 H new ATOM 0 HD13 LEU A 61 3.170 17.703 -47.839 1.00 3.23 H new ATOM 0 HD21 LEU A 61 2.803 15.206 -49.604 1.00 32.13 H new ATOM 0 HD22 LEU A 61 3.593 15.182 -48.010 1.00 32.13 H new ATOM 0 HD23 LEU A 61 2.213 14.106 -48.336 1.00 32.13 H new ATOM 972 N CYS A 62 -0.631 16.010 -44.099 1.00 4.55 N ATOM 973 CA CYS A 62 -0.860 16.114 -42.663 1.00 0.24 C ATOM 974 C CYS A 62 -1.623 14.899 -42.144 1.00 60.53 C ATOM 975 O CYS A 62 -1.285 14.338 -41.101 1.00 50.15 O ATOM 976 CB CYS A 62 -1.636 17.393 -42.340 1.00 30.30 C ATOM 977 SG CYS A 62 -0.653 18.662 -41.479 1.00 41.14 S ATOM 0 H CYS A 62 -1.124 16.708 -44.656 1.00 4.55 H new ATOM 0 HA CYS A 62 0.110 16.151 -42.168 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -2.022 17.815 -43.268 1.00 30.30 H new ATOM 0 HB3 CYS A 62 -2.498 17.136 -41.724 1.00 30.30 H new ATOM 0 HG CYS A 62 -1.009 18.713 -40.230 1.00 41.14 H new ATOM 982 N PHE A 63 -2.654 14.496 -42.880 1.00 43.03 N ATOM 983 CA PHE A 63 -3.466 13.347 -42.495 1.00 44.45 C ATOM 984 C PHE A 63 -2.707 12.044 -42.726 1.00 30.43 C ATOM 985 O PHE A 63 -2.795 11.112 -41.926 1.00 51.41 O ATOM 986 CB PHE A 63 -4.776 13.335 -43.285 1.00 61.44 C ATOM 987 CG PHE A 63 -5.935 13.923 -42.533 1.00 33.40 C ATOM 988 CD1 PHE A 63 -5.822 15.157 -41.915 1.00 14.43 C ATOM 989 CD2 PHE A 63 -7.138 13.240 -42.444 1.00 2.15 C ATOM 990 CE1 PHE A 63 -6.887 15.702 -41.222 1.00 35.52 C ATOM 991 CE2 PHE A 63 -8.206 13.779 -41.752 1.00 53.44 C ATOM 992 CZ PHE A 63 -8.081 15.011 -41.140 1.00 23.12 C ATOM 0 H PHE A 63 -2.947 14.948 -43.746 1.00 43.03 H new ATOM 0 HA PHE A 63 -3.692 13.432 -41.432 1.00 44.45 H new ATOM 0 HB2 PHE A 63 -4.636 13.890 -44.213 1.00 61.44 H new ATOM 0 HB3 PHE A 63 -5.015 12.308 -43.560 1.00 61.44 H new ATOM 0 HD1 PHE A 63 -4.891 15.700 -41.975 1.00 14.43 H new ATOM 0 HD2 PHE A 63 -7.242 12.276 -42.921 1.00 2.15 H new ATOM 0 HE1 PHE A 63 -6.786 16.666 -40.746 1.00 35.52 H new ATOM 0 HE2 PHE A 63 -9.138 13.237 -41.690 1.00 53.44 H new ATOM 0 HZ PHE A 63 -8.915 15.433 -40.599 1.00 23.12 H new ATOM 1002 N ALA A 64 -1.963 11.985 -43.825 1.00 44.41 N ATOM 1003 CA ALA A 64 -1.187 10.798 -44.161 1.00 34.52 C ATOM 1004 C ALA A 64 0.045 10.677 -43.271 1.00 62.22 C ATOM 1005 O ALA A 64 0.580 9.586 -43.081 1.00 22.41 O ATOM 1006 CB ALA A 64 -0.782 10.829 -45.627 1.00 4.12 C ATOM 0 H ALA A 64 -1.881 12.746 -44.499 1.00 44.41 H new ATOM 0 HA ALA A 64 -1.814 9.923 -43.988 1.00 34.52 H new ATOM 0 HB1 ALA A 64 -0.203 9.936 -45.863 1.00 4.12 H new ATOM 0 HB2 ALA A 64 -1.675 10.858 -46.251 1.00 4.12 H new ATOM 0 HB3 ALA A 64 -0.177 11.715 -45.819 1.00 4.12 H new ATOM 1012 N ASN A 65 0.491 11.806 -42.729 1.00 60.43 N ATOM 1013 CA ASN A 65 1.662 11.826 -41.860 1.00 62.24 C ATOM 1014 C ASN A 65 1.537 10.782 -40.754 1.00 40.34 C ATOM 1015 O ASN A 65 0.514 10.702 -40.074 1.00 11.52 O ATOM 1016 CB ASN A 65 1.844 13.216 -41.247 1.00 62.23 C ATOM 1017 CG ASN A 65 1.704 13.204 -39.737 1.00 43.53 C ATOM 1018 OD1 ASN A 65 2.692 13.088 -39.012 1.00 63.12 O ATOM 1019 ND2 ASN A 65 0.472 13.326 -39.257 1.00 25.25 N ATOM 0 H ASN A 65 0.059 12.718 -42.876 1.00 60.43 H new ATOM 0 HA ASN A 65 2.536 11.585 -42.465 1.00 62.24 H new ATOM 0 HB2 ASN A 65 2.827 13.603 -41.515 1.00 62.23 H new ATOM 0 HB3 ASN A 65 1.107 13.897 -41.672 1.00 62.23 H new ATOM 0 HD21 ASN A 65 0.315 13.326 -38.249 1.00 25.25 H new ATOM 0 HD22 ASN A 65 -0.317 13.420 -39.896 1.00 25.25 H new ATOM 1026 N CYS A 66 2.585 9.984 -40.580 1.00 41.32 N ATOM 1027 CA CYS A 66 2.594 8.946 -39.557 1.00 63.53 C ATOM 1028 C CYS A 66 4.016 8.465 -39.283 1.00 4.25 C ATOM 1029 O CYS A 66 4.903 8.553 -40.132 1.00 70.23 O ATOM 1030 CB CYS A 66 1.721 7.766 -39.990 1.00 52.44 C ATOM 1031 SG CYS A 66 0.060 7.757 -39.242 1.00 22.25 S ATOM 0 H CYS A 66 3.439 10.037 -41.135 1.00 41.32 H new ATOM 0 HA CYS A 66 2.189 9.372 -38.639 1.00 63.53 H new ATOM 0 HB2 CYS A 66 1.619 7.782 -41.075 1.00 52.44 H new ATOM 0 HB3 CYS A 66 2.230 6.837 -39.731 1.00 52.44 H new ATOM 1036 N PRO A 67 4.241 7.945 -38.067 1.00 34.13 N ATOM 1037 CA PRO A 67 5.552 7.440 -37.652 1.00 25.45 C ATOM 1038 C PRO A 67 5.936 6.156 -38.379 1.00 60.33 C ATOM 1039 O PRO A 67 5.127 5.544 -39.078 1.00 2.23 O ATOM 1040 CB PRO A 67 5.372 7.173 -36.155 1.00 63.41 C ATOM 1041 CG PRO A 67 3.911 6.937 -35.985 1.00 41.45 C ATOM 1042 CD PRO A 67 3.230 7.809 -37.004 1.00 3.40 C ATOM 0 HA PRO A 67 6.351 8.146 -37.880 1.00 25.45 H new ATOM 0 HB2 PRO A 67 5.953 6.308 -35.835 1.00 63.41 H new ATOM 0 HB3 PRO A 67 5.708 8.021 -35.558 1.00 63.41 H new ATOM 0 HG2 PRO A 67 3.664 5.887 -36.142 1.00 41.45 H new ATOM 0 HG3 PRO A 67 3.589 7.192 -34.975 1.00 41.45 H new ATOM 0 HD2 PRO A 67 2.314 7.351 -37.377 1.00 3.40 H new ATOM 0 HD3 PRO A 67 2.955 8.777 -36.585 1.00 3.40 H new ATOM 1050 N PRO A 68 7.199 5.735 -38.214 1.00 11.33 N ATOM 1051 CA PRO A 68 7.718 4.519 -38.847 1.00 12.15 C ATOM 1052 C PRO A 68 7.114 3.252 -38.250 1.00 2.42 C ATOM 1053 O PRO A 68 6.246 3.317 -37.378 1.00 62.12 O ATOM 1054 CB PRO A 68 9.220 4.583 -38.559 1.00 31.33 C ATOM 1055 CG PRO A 68 9.335 5.411 -37.325 1.00 74.54 C ATOM 1056 CD PRO A 68 8.217 6.415 -37.395 1.00 64.44 C ATOM 0 HA PRO A 68 7.475 4.476 -39.909 1.00 12.15 H new ATOM 0 HB2 PRO A 68 9.637 3.587 -38.408 1.00 31.33 H new ATOM 0 HB3 PRO A 68 9.763 5.033 -39.390 1.00 31.33 H new ATOM 0 HG2 PRO A 68 9.249 4.793 -36.431 1.00 74.54 H new ATOM 0 HG3 PRO A 68 10.304 5.908 -37.277 1.00 74.54 H new ATOM 0 HD2 PRO A 68 7.836 6.662 -36.404 1.00 64.44 H new ATOM 0 HD3 PRO A 68 8.543 7.349 -37.853 1.00 64.44 H new ATOM 1064 N LEU A 69 7.579 2.101 -38.723 1.00 54.55 N ATOM 1065 CA LEU A 69 7.085 0.818 -38.236 1.00 14.31 C ATOM 1066 C LEU A 69 8.236 -0.152 -37.993 1.00 3.20 C ATOM 1067 O LEU A 69 8.063 -1.367 -38.073 1.00 21.43 O ATOM 1068 CB LEU A 69 6.098 0.216 -39.237 1.00 73.32 C ATOM 1069 CG LEU A 69 6.431 0.422 -40.715 1.00 51.12 C ATOM 1070 CD1 LEU A 69 7.770 -0.215 -41.055 1.00 15.24 C ATOM 1071 CD2 LEU A 69 5.328 -0.149 -41.595 1.00 43.42 C ATOM 0 H LEU A 69 8.298 2.030 -39.443 1.00 54.55 H new ATOM 0 HA LEU A 69 6.573 0.990 -37.289 1.00 14.31 H new ATOM 0 HB2 LEU A 69 6.027 -0.855 -39.047 1.00 73.32 H new ATOM 0 HB3 LEU A 69 5.112 0.640 -39.045 1.00 73.32 H new ATOM 0 HG LEU A 69 6.503 1.493 -40.905 1.00 51.12 H new ATOM 0 HD11 LEU A 69 7.990 -0.058 -42.111 1.00 15.24 H new ATOM 0 HD12 LEU A 69 8.554 0.240 -40.450 1.00 15.24 H new ATOM 0 HD13 LEU A 69 7.727 -1.284 -40.848 1.00 15.24 H new ATOM 0 HD21 LEU A 69 5.582 0.007 -42.644 1.00 43.42 H new ATOM 0 HD22 LEU A 69 5.224 -1.217 -41.401 1.00 43.42 H new ATOM 0 HD23 LEU A 69 4.387 0.354 -41.371 1.00 43.42 H new ATOM 1083 N GLU A 70 9.411 0.395 -37.694 1.00 72.34 N ATOM 1084 CA GLU A 70 10.590 -0.424 -37.438 1.00 43.43 C ATOM 1085 C GLU A 70 10.495 -1.104 -36.076 1.00 20.12 C ATOM 1086 O GLU A 70 9.604 -1.920 -35.840 1.00 3.44 O ATOM 1087 CB GLU A 70 11.857 0.433 -37.506 1.00 33.45 C ATOM 1088 CG GLU A 70 11.948 1.471 -36.400 1.00 45.45 C ATOM 1089 CD GLU A 70 12.846 2.637 -36.768 1.00 60.15 C ATOM 1090 OE1 GLU A 70 13.908 2.397 -37.381 1.00 73.11 O ATOM 1091 OE2 GLU A 70 12.488 3.788 -36.444 1.00 54.11 O ATOM 0 H GLU A 70 9.571 1.400 -37.623 1.00 72.34 H new ATOM 0 HA GLU A 70 10.639 -1.195 -38.206 1.00 43.43 H new ATOM 0 HB2 GLU A 70 12.730 -0.218 -37.455 1.00 33.45 H new ATOM 0 HB3 GLU A 70 11.893 0.938 -38.471 1.00 33.45 H new ATOM 0 HG2 GLU A 70 10.949 1.844 -36.173 1.00 45.45 H new ATOM 0 HG3 GLU A 70 12.325 0.998 -35.493 1.00 45.45 H new