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 -123:sc= -21.2! USER MOD Set 1.2: A 62 CYS SG : rot -47:sc= -20.6! USER MOD Set 2.1: A 34 ASN : amide:sc= 1.4 K(o=0.71,f=-7.7!) USER MOD Set 2.2: A 65 ASN : amide:sc= -0.695 K(o=0.71,f=-4.2!) USER MOD Set 3.1: A 13 SER OG : rot 180:sc= -0.0348 USER MOD Set 3.2: A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.0016) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.737 USER MOD Single : A 27 SER OG : rot 50:sc= -1.52 USER MOD Single : A 33 LYS NZ :NH3+ -134:sc= -0.437 (180deg=-1.54!) 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= -0.125 X(o=-0.12,f=-0.014) 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 : amide:sc= -0.319 X(o=-0.32,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 171:sc= 0.47 (180deg=0.43) USER MOD ----------------------------------------------------------------- ATOM 170 N ARG A 12 -0.145 -1.107 -24.859 1.00 31.24 N ATOM 171 CA ARG A 12 -0.052 -1.902 -26.078 1.00 12.35 C ATOM 172 C ARG A 12 -0.568 -1.116 -27.279 1.00 54.23 C ATOM 173 O ARG A 12 -1.655 -1.386 -27.790 1.00 70.53 O ATOM 174 CB ARG A 12 -0.845 -3.201 -25.926 1.00 65.51 C ATOM 175 CG ARG A 12 -2.253 -2.997 -25.393 1.00 73.52 C ATOM 176 CD ARG A 12 -2.938 -4.325 -25.108 1.00 15.33 C ATOM 177 NE ARG A 12 -3.012 -5.170 -26.297 1.00 2.34 N ATOM 178 CZ ARG A 12 -3.502 -6.404 -26.292 1.00 33.23 C ATOM 179 NH1 ARG A 12 -3.961 -6.934 -25.166 1.00 62.43 N ATOM 180 NH2 ARG A 12 -3.535 -7.111 -27.414 1.00 53.34 N ATOM 0 HA ARG A 12 0.998 -2.143 -26.247 1.00 12.35 H new ATOM 0 HB2 ARG A 12 -0.901 -3.698 -26.895 1.00 65.51 H new ATOM 0 HB3 ARG A 12 -0.305 -3.870 -25.255 1.00 65.51 H new ATOM 0 HG2 ARG A 12 -2.215 -2.402 -24.480 1.00 73.52 H new ATOM 0 HG3 ARG A 12 -2.839 -2.432 -26.118 1.00 73.52 H new ATOM 0 HD2 ARG A 12 -2.395 -4.851 -24.323 1.00 15.33 H new ATOM 0 HD3 ARG A 12 -3.944 -4.140 -24.732 1.00 15.33 H new ATOM 0 HE ARG A 12 -2.668 -4.791 -27.180 1.00 2.34 H new ATOM 0 HH11 ARG A 12 -3.938 -6.393 -24.301 1.00 62.43 H new ATOM 0 HH12 ARG A 12 -4.337 -7.882 -25.165 1.00 62.43 H new ATOM 0 HH21 ARG A 12 -3.184 -6.707 -28.282 1.00 53.34 H new ATOM 0 HH22 ARG A 12 -3.912 -8.059 -27.409 1.00 53.34 H new ATOM 194 N SER A 13 0.218 -0.141 -27.725 1.00 22.41 N ATOM 195 CA SER A 13 -0.161 0.687 -28.864 1.00 30.24 C ATOM 196 C SER A 13 0.823 0.509 -30.016 1.00 52.21 C ATOM 197 O SER A 13 1.780 -0.258 -29.917 1.00 70.40 O ATOM 198 CB SER A 13 -0.222 2.159 -28.452 1.00 50.15 C ATOM 199 OG SER A 13 0.174 2.329 -27.102 1.00 60.55 O ATOM 0 H SER A 13 1.122 0.095 -27.315 1.00 22.41 H new ATOM 0 HA SER A 13 -1.148 0.370 -29.201 1.00 30.24 H new ATOM 0 HB2 SER A 13 0.426 2.748 -29.101 1.00 50.15 H new ATOM 0 HB3 SER A 13 -1.236 2.536 -28.587 1.00 50.15 H new ATOM 0 HG SER A 13 0.128 3.279 -26.865 1.00 60.55 H new ATOM 205 N SER A 14 0.579 1.225 -31.109 1.00 61.24 N ATOM 206 CA SER A 14 1.440 1.144 -32.283 1.00 44.43 C ATOM 207 C SER A 14 1.996 2.519 -32.645 1.00 32.32 C ATOM 208 O SER A 14 2.245 2.813 -33.814 1.00 55.31 O ATOM 209 CB SER A 14 0.668 0.566 -33.470 1.00 72.32 C ATOM 210 OG SER A 14 -0.614 0.112 -33.072 1.00 13.21 O ATOM 0 H SER A 14 -0.207 1.867 -31.206 1.00 61.24 H new ATOM 0 HA SER A 14 2.274 0.484 -32.045 1.00 44.43 H new ATOM 0 HB2 SER A 14 0.564 1.326 -34.245 1.00 72.32 H new ATOM 0 HB3 SER A 14 1.230 -0.259 -33.906 1.00 72.32 H new ATOM 0 HG SER A 14 -1.088 -0.251 -33.849 1.00 13.21 H new ATOM 216 N LYS A 15 2.188 3.357 -31.632 1.00 41.01 N ATOM 217 CA LYS A 15 2.715 4.701 -31.840 1.00 22.41 C ATOM 218 C LYS A 15 4.168 4.650 -32.303 1.00 33.42 C ATOM 219 O LYS A 15 4.936 3.789 -31.872 1.00 40.03 O ATOM 220 CB LYS A 15 2.608 5.518 -30.550 1.00 60.25 C ATOM 221 CG LYS A 15 3.665 5.166 -29.518 1.00 10.21 C ATOM 222 CD LYS A 15 3.312 3.891 -28.771 1.00 65.42 C ATOM 223 CE LYS A 15 4.141 2.712 -29.259 1.00 4.23 C ATOM 224 NZ LYS A 15 4.478 1.775 -28.152 1.00 35.34 N ATOM 0 H LYS A 15 1.987 3.129 -30.658 1.00 41.01 H new ATOM 0 HA LYS A 15 2.121 5.181 -32.618 1.00 22.41 H new ATOM 0 HB2 LYS A 15 2.688 6.578 -30.793 1.00 60.25 H new ATOM 0 HB3 LYS A 15 1.621 5.365 -30.114 1.00 60.25 H new ATOM 0 HG2 LYS A 15 4.630 5.045 -30.011 1.00 10.21 H new ATOM 0 HG3 LYS A 15 3.770 5.987 -28.809 1.00 10.21 H new ATOM 0 HD2 LYS A 15 3.477 4.036 -27.703 1.00 65.42 H new ATOM 0 HD3 LYS A 15 2.252 3.672 -28.903 1.00 65.42 H new ATOM 0 HE2 LYS A 15 3.591 2.177 -30.033 1.00 4.23 H new ATOM 0 HE3 LYS A 15 5.060 3.079 -29.717 1.00 4.23 H new ATOM 0 HZ1 LYS A 15 5.043 0.986 -28.525 1.00 35.34 H new ATOM 0 HZ2 LYS A 15 5.025 2.279 -27.425 1.00 35.34 H new ATOM 0 HZ3 LYS A 15 3.602 1.405 -27.731 1.00 35.34 H new ATOM 238 N ILE A 16 4.537 5.577 -33.180 1.00 62.30 N ATOM 239 CA ILE A 16 5.898 5.638 -33.698 1.00 41.03 C ATOM 240 C ILE A 16 6.132 6.928 -34.477 1.00 4.24 C ATOM 241 O ILE A 16 5.193 7.671 -34.764 1.00 1.05 O ATOM 242 CB ILE A 16 6.207 4.437 -34.612 1.00 4.32 C ATOM 243 CG1 ILE A 16 4.912 3.852 -35.178 1.00 12.23 C ATOM 244 CG2 ILE A 16 6.984 3.376 -33.847 1.00 44.20 C ATOM 245 CD1 ILE A 16 5.132 2.900 -36.332 1.00 65.11 C ATOM 0 H ILE A 16 3.913 6.296 -33.547 1.00 62.30 H new ATOM 0 HA ILE A 16 6.565 5.610 -32.836 1.00 41.03 H new ATOM 0 HB ILE A 16 6.822 4.781 -35.444 1.00 4.32 H new ATOM 0 HG12 ILE A 16 4.381 3.329 -34.383 1.00 12.23 H new ATOM 0 HG13 ILE A 16 4.268 4.667 -35.508 1.00 12.23 H new ATOM 0 HG21 ILE A 16 7.195 2.534 -34.506 1.00 44.20 H new ATOM 0 HG22 ILE A 16 7.922 3.800 -33.488 1.00 44.20 H new ATOM 0 HG23 ILE A 16 6.393 3.033 -32.998 1.00 44.20 H new ATOM 0 HD11 ILE A 16 4.171 2.524 -36.682 1.00 65.11 H new ATOM 0 HD12 ILE A 16 5.635 3.424 -37.145 1.00 65.11 H new ATOM 0 HD13 ILE A 16 5.749 2.065 -36.002 1.00 65.11 H new ATOM 257 N ILE A 17 7.390 7.187 -34.817 1.00 4.43 N ATOM 258 CA ILE A 17 7.747 8.386 -35.565 1.00 4.42 C ATOM 259 C ILE A 17 8.273 8.033 -36.952 1.00 21.22 C ATOM 260 O ILE A 17 8.622 6.883 -37.221 1.00 24.41 O ATOM 261 CB ILE A 17 8.810 9.218 -34.822 1.00 30.20 C ATOM 262 CG1 ILE A 17 10.070 8.383 -34.588 1.00 23.55 C ATOM 263 CG2 ILE A 17 8.254 9.730 -33.502 1.00 20.24 C ATOM 264 CD1 ILE A 17 10.044 7.600 -33.293 1.00 62.45 C ATOM 0 H ILE A 17 8.179 6.583 -34.586 1.00 4.43 H new ATOM 0 HA ILE A 17 6.837 8.978 -35.664 1.00 4.42 H new ATOM 0 HB ILE A 17 9.075 10.076 -35.439 1.00 30.20 H new ATOM 0 HG12 ILE A 17 10.197 7.690 -35.420 1.00 23.55 H new ATOM 0 HG13 ILE A 17 10.938 9.042 -34.587 1.00 23.55 H new ATOM 0 HG21 ILE A 17 9.017 10.316 -32.989 1.00 20.24 H new ATOM 0 HG22 ILE A 17 7.383 10.356 -33.693 1.00 20.24 H new ATOM 0 HG23 ILE A 17 7.964 8.885 -32.877 1.00 20.24 H new ATOM 0 HD11 ILE A 17 10.969 7.031 -33.193 1.00 62.45 H new ATOM 0 HD12 ILE A 17 9.949 8.289 -32.453 1.00 62.45 H new ATOM 0 HD13 ILE A 17 9.196 6.915 -33.299 1.00 62.45 H new ATOM 276 N LEU A 18 8.328 9.029 -37.829 1.00 64.10 N ATOM 277 CA LEU A 18 8.814 8.824 -39.189 1.00 52.34 C ATOM 278 C LEU A 18 9.759 9.947 -39.605 1.00 22.11 C ATOM 279 O LEU A 18 9.346 11.081 -39.850 1.00 23.34 O ATOM 280 CB LEU A 18 7.638 8.745 -40.165 1.00 22.21 C ATOM 281 CG LEU A 18 8.001 8.562 -41.639 1.00 55.32 C ATOM 282 CD1 LEU A 18 8.272 9.908 -42.293 1.00 10.43 C ATOM 283 CD2 LEU A 18 9.206 7.645 -41.782 1.00 62.05 C ATOM 0 H LEU A 18 8.042 9.986 -37.623 1.00 64.10 H new ATOM 0 HA LEU A 18 9.364 7.883 -39.214 1.00 52.34 H new ATOM 0 HB2 LEU A 18 6.997 7.917 -39.864 1.00 22.21 H new ATOM 0 HB3 LEU A 18 7.048 9.657 -40.067 1.00 22.21 H new ATOM 0 HG LEU A 18 7.155 8.098 -42.147 1.00 55.32 H new ATOM 0 HD11 LEU A 18 8.529 9.758 -43.342 1.00 10.43 H new ATOM 0 HD12 LEU A 18 7.381 10.532 -42.223 1.00 10.43 H new ATOM 0 HD13 LEU A 18 9.101 10.400 -41.783 1.00 10.43 H new ATOM 0 HD21 LEU A 18 9.450 7.526 -42.838 1.00 62.05 H new ATOM 0 HD22 LEU A 18 10.058 8.080 -41.259 1.00 62.05 H new ATOM 0 HD23 LEU A 18 8.975 6.671 -41.351 1.00 62.05 H new ATOM 295 N PRO A 19 11.059 9.626 -39.689 1.00 32.20 N ATOM 296 CA PRO A 19 12.090 10.593 -40.078 1.00 34.12 C ATOM 297 C PRO A 19 11.991 10.986 -41.548 1.00 32.12 C ATOM 298 O PRO A 19 11.611 10.175 -42.392 1.00 41.55 O ATOM 299 CB PRO A 19 13.397 9.844 -39.811 1.00 65.53 C ATOM 300 CG PRO A 19 13.036 8.402 -39.913 1.00 35.04 C ATOM 301 CD PRO A 19 11.622 8.294 -39.412 1.00 31.24 C ATOM 0 HA PRO A 19 12.000 11.529 -39.527 1.00 34.12 H new ATOM 0 HB2 PRO A 19 14.163 10.113 -40.539 1.00 65.53 H new ATOM 0 HB3 PRO A 19 13.796 10.083 -38.825 1.00 65.53 H new ATOM 0 HG2 PRO A 19 13.113 8.052 -40.942 1.00 35.04 H new ATOM 0 HG3 PRO A 19 13.710 7.788 -39.316 1.00 35.04 H new ATOM 0 HD2 PRO A 19 11.071 7.509 -39.930 1.00 31.24 H new ATOM 0 HD3 PRO A 19 11.590 8.057 -38.349 1.00 31.24 H new ATOM 309 N ALA A 20 12.335 12.234 -41.846 1.00 43.22 N ATOM 310 CA ALA A 20 12.288 12.733 -43.215 1.00 13.51 C ATOM 311 C ALA A 20 12.843 14.151 -43.302 1.00 11.02 C ATOM 312 O ALA A 20 13.983 14.358 -43.718 1.00 62.21 O ATOM 313 CB ALA A 20 10.862 12.690 -43.743 1.00 74.22 C ATOM 0 H ALA A 20 12.649 12.918 -41.158 1.00 43.22 H new ATOM 0 HA ALA A 20 12.913 12.088 -43.832 1.00 13.51 H new ATOM 0 HB1 ALA A 20 10.841 13.065 -44.766 1.00 74.22 H new ATOM 0 HB2 ALA A 20 10.499 11.663 -43.726 1.00 74.22 H new ATOM 0 HB3 ALA A 20 10.223 13.311 -43.116 1.00 74.22 H new ATOM 319 N CYS A 21 12.030 15.125 -42.907 1.00 52.11 N ATOM 320 CA CYS A 21 12.439 16.524 -42.941 1.00 53.13 C ATOM 321 C CYS A 21 12.341 17.153 -41.555 1.00 0.45 C ATOM 322 O CYS A 21 13.042 18.117 -41.249 1.00 2.35 O ATOM 323 CB CYS A 21 11.572 17.306 -43.930 1.00 43.35 C ATOM 324 SG CYS A 21 9.892 17.665 -43.325 1.00 2.50 S ATOM 0 H CYS A 21 11.083 14.971 -42.559 1.00 52.11 H new ATOM 0 HA CYS A 21 13.478 16.565 -43.267 1.00 53.13 H new ATOM 0 HB2 CYS A 21 12.069 18.246 -44.168 1.00 43.35 H new ATOM 0 HB3 CYS A 21 11.499 16.740 -44.859 1.00 43.35 H new ATOM 329 N MET A 22 11.467 16.600 -40.720 1.00 54.52 N ATOM 330 CA MET A 22 11.278 17.107 -39.366 1.00 23.45 C ATOM 331 C MET A 22 10.897 15.979 -38.412 1.00 23.41 C ATOM 332 O MET A 22 10.992 14.801 -38.758 1.00 64.33 O ATOM 333 CB MET A 22 10.199 18.191 -39.349 1.00 20.23 C ATOM 334 CG MET A 22 10.592 19.427 -38.557 1.00 43.41 C ATOM 335 SD MET A 22 11.987 20.306 -39.288 1.00 70.33 S ATOM 336 CE MET A 22 12.695 21.084 -37.839 1.00 32.35 C ATOM 0 H MET A 22 10.879 15.801 -40.957 1.00 54.52 H new ATOM 0 HA MET A 22 12.221 17.539 -39.032 1.00 23.45 H new ATOM 0 HB2 MET A 22 9.973 18.483 -40.374 1.00 20.23 H new ATOM 0 HB3 MET A 22 9.284 17.775 -38.927 1.00 20.23 H new ATOM 0 HG2 MET A 22 9.737 20.100 -38.493 1.00 43.41 H new ATOM 0 HG3 MET A 22 10.845 19.135 -37.538 1.00 43.41 H new ATOM 0 HE1 MET A 22 13.570 21.666 -38.129 1.00 32.35 H new ATOM 0 HE2 MET A 22 11.956 21.743 -37.382 1.00 32.35 H new ATOM 0 HE3 MET A 22 12.990 20.318 -37.122 1.00 32.35 H new ATOM 346 N HIS A 23 10.466 16.346 -37.209 1.00 43.44 N ATOM 347 CA HIS A 23 10.071 15.365 -36.206 1.00 33.32 C ATOM 348 C HIS A 23 8.557 15.172 -36.201 1.00 42.12 C ATOM 349 O HIS A 23 7.812 16.052 -35.771 1.00 61.12 O ATOM 350 CB HIS A 23 10.545 15.802 -34.820 1.00 21.34 C ATOM 351 CG HIS A 23 12.035 15.806 -34.670 1.00 64.14 C ATOM 352 ND1 HIS A 23 12.669 15.924 -33.452 1.00 24.45 N ATOM 353 CD2 HIS A 23 13.018 15.704 -35.596 1.00 1.33 C ATOM 354 CE1 HIS A 23 13.978 15.896 -33.634 1.00 35.03 C ATOM 355 NE2 HIS A 23 14.216 15.763 -34.926 1.00 55.11 N ATOM 0 H HIS A 23 10.382 17.316 -36.906 1.00 43.44 H new ATOM 0 HA HIS A 23 10.540 14.414 -36.459 1.00 33.32 H new ATOM 0 HB2 HIS A 23 10.165 16.802 -34.614 1.00 21.34 H new ATOM 0 HB3 HIS A 23 10.115 15.137 -34.071 1.00 21.34 H new ATOM 0 HD2 HIS A 23 12.885 15.596 -36.662 1.00 1.33 H new ATOM 0 HE1 HIS A 23 14.726 15.969 -32.858 1.00 35.03 H new ATOM 0 HE2 HIS A 23 15.139 15.712 -35.357 1.00 55.11 H new ATOM 363 N GLU A 24 8.111 14.016 -36.683 1.00 51.21 N ATOM 364 CA GLU A 24 6.686 13.710 -36.735 1.00 42.33 C ATOM 365 C GLU A 24 6.379 12.420 -35.981 1.00 13.03 C ATOM 366 O GLU A 24 7.280 11.647 -35.655 1.00 45.11 O ATOM 367 CB GLU A 24 6.221 13.588 -38.188 1.00 22.31 C ATOM 368 CG GLU A 24 7.112 12.698 -39.039 1.00 53.10 C ATOM 369 CD GLU A 24 7.737 13.441 -40.204 1.00 14.43 C ATOM 370 OE1 GLU A 24 8.681 14.224 -39.971 1.00 1.14 O ATOM 371 OE2 GLU A 24 7.280 13.240 -41.349 1.00 25.33 O ATOM 0 H GLU A 24 8.715 13.277 -37.043 1.00 51.21 H new ATOM 0 HA GLU A 24 6.147 14.527 -36.256 1.00 42.33 H new ATOM 0 HB2 GLU A 24 5.205 13.193 -38.204 1.00 22.31 H new ATOM 0 HB3 GLU A 24 6.183 14.582 -38.633 1.00 22.31 H new ATOM 0 HG2 GLU A 24 7.901 12.278 -38.416 1.00 53.10 H new ATOM 0 HG3 GLU A 24 6.526 11.861 -39.419 1.00 53.10 H new ATOM 378 N THR A 25 5.098 12.194 -35.705 1.00 21.52 N ATOM 379 CA THR A 25 4.670 10.999 -34.987 1.00 45.14 C ATOM 380 C THR A 25 3.256 10.594 -35.388 1.00 5.03 C ATOM 381 O THR A 25 2.517 11.383 -35.978 1.00 22.44 O ATOM 382 CB THR A 25 4.719 11.212 -33.463 1.00 1.04 C ATOM 383 OG1 THR A 25 5.817 12.066 -33.122 1.00 21.31 O ATOM 384 CG2 THR A 25 4.858 9.883 -32.735 1.00 2.41 C ATOM 0 H THR A 25 4.339 12.823 -35.968 1.00 21.52 H new ATOM 0 HA THR A 25 5.363 10.202 -35.257 1.00 45.14 H new ATOM 0 HB THR A 25 3.785 11.682 -33.154 1.00 1.04 H new ATOM 0 HG1 THR A 25 5.840 12.197 -32.151 1.00 21.31 H new ATOM 0 HG21 THR A 25 4.891 10.059 -31.660 1.00 2.41 H new ATOM 0 HG22 THR A 25 4.006 9.247 -32.973 1.00 2.41 H new ATOM 0 HG23 THR A 25 5.778 9.390 -33.050 1.00 2.41 H new ATOM 392 N CYS A 26 2.885 9.360 -35.063 1.00 42.11 N ATOM 393 CA CYS A 26 1.559 8.850 -35.388 1.00 60.54 C ATOM 394 C CYS A 26 1.158 7.730 -34.433 1.00 32.35 C ATOM 395 O CYS A 26 1.998 6.946 -33.991 1.00 73.40 O ATOM 396 CB CYS A 26 1.525 8.340 -36.831 1.00 3.33 C ATOM 397 SG CYS A 26 -0.149 8.225 -37.540 1.00 2.43 S ATOM 0 H CYS A 26 3.485 8.695 -34.575 1.00 42.11 H new ATOM 0 HA CYS A 26 0.847 9.668 -35.281 1.00 60.54 H new ATOM 0 HB2 CYS A 26 2.127 9.002 -37.453 1.00 3.33 H new ATOM 0 HB3 CYS A 26 1.992 7.356 -36.868 1.00 3.33 H new ATOM 402 N SER A 27 -0.132 7.662 -34.118 1.00 22.34 N ATOM 403 CA SER A 27 -0.645 6.641 -33.212 1.00 23.34 C ATOM 404 C SER A 27 -2.168 6.573 -33.275 1.00 45.32 C ATOM 405 O SER A 27 -2.855 7.559 -33.013 1.00 52.22 O ATOM 406 CB SER A 27 -0.195 6.928 -31.778 1.00 1.51 C ATOM 407 OG SER A 27 -0.455 5.823 -30.930 1.00 63.03 O ATOM 0 H SER A 27 -0.841 8.302 -34.477 1.00 22.34 H new ATOM 0 HA SER A 27 -0.243 5.678 -33.526 1.00 23.34 H new ATOM 0 HB2 SER A 27 0.871 7.156 -31.767 1.00 1.51 H new ATOM 0 HB3 SER A 27 -0.713 7.810 -31.401 1.00 1.51 H new ATOM 0 HG SER A 27 -0.106 5.005 -31.342 1.00 63.03 H new ATOM 413 N GLY A 28 -2.688 5.401 -33.626 1.00 22.12 N ATOM 414 CA GLY A 28 -4.125 5.225 -33.718 1.00 54.21 C ATOM 415 C GLY A 28 -4.592 3.924 -33.096 1.00 4.25 C ATOM 416 O GLY A 28 -5.439 3.229 -33.654 1.00 52.21 O ATOM 0 H GLY A 28 -2.139 4.570 -33.848 1.00 22.12 H new ATOM 0 HA2 GLY A 28 -4.622 6.059 -33.223 1.00 54.21 H new ATOM 0 HA3 GLY A 28 -4.425 5.251 -34.766 1.00 54.21 H new ATOM 420 N GLY A 29 -4.035 3.592 -31.934 1.00 41.35 N ATOM 421 CA GLY A 29 -4.410 2.366 -31.256 1.00 21.33 C ATOM 422 C GLY A 29 -4.790 2.598 -29.807 1.00 33.21 C ATOM 423 O GLY A 29 -5.947 2.420 -29.425 1.00 53.10 O ATOM 0 H GLY A 29 -3.331 4.151 -31.451 1.00 41.35 H new ATOM 0 HA2 GLY A 29 -5.249 1.907 -31.779 1.00 21.33 H new ATOM 0 HA3 GLY A 29 -3.581 1.660 -31.302 1.00 21.33 H new ATOM 427 N PHE A 30 -3.814 2.994 -28.997 1.00 14.52 N ATOM 428 CA PHE A 30 -4.052 3.249 -27.581 1.00 32.54 C ATOM 429 C PHE A 30 -3.530 4.625 -27.180 1.00 13.30 C ATOM 430 O PHE A 30 -4.189 5.361 -26.445 1.00 21.23 O ATOM 431 CB PHE A 30 -3.383 2.169 -26.728 1.00 21.14 C ATOM 432 CG PHE A 30 -3.586 2.360 -25.252 1.00 22.33 C ATOM 433 CD1 PHE A 30 -2.701 3.126 -24.511 1.00 10.52 C ATOM 434 CD2 PHE A 30 -4.661 1.772 -24.605 1.00 70.31 C ATOM 435 CE1 PHE A 30 -2.885 3.304 -23.152 1.00 40.44 C ATOM 436 CE2 PHE A 30 -4.850 1.946 -23.247 1.00 53.53 C ATOM 437 CZ PHE A 30 -3.961 2.713 -22.520 1.00 24.32 C ATOM 0 H PHE A 30 -2.851 3.145 -29.297 1.00 14.52 H new ATOM 0 HA PHE A 30 -5.128 3.225 -27.409 1.00 32.54 H new ATOM 0 HB2 PHE A 30 -3.775 1.194 -27.017 1.00 21.14 H new ATOM 0 HB3 PHE A 30 -2.314 2.159 -26.941 1.00 21.14 H new ATOM 0 HD1 PHE A 30 -1.857 3.590 -25.000 1.00 10.52 H new ATOM 0 HD2 PHE A 30 -5.359 1.171 -25.168 1.00 70.31 H new ATOM 0 HE1 PHE A 30 -2.188 3.904 -22.586 1.00 40.44 H new ATOM 0 HE2 PHE A 30 -5.692 1.483 -22.755 1.00 53.53 H new ATOM 0 HZ PHE A 30 -4.107 2.850 -21.459 1.00 24.32 H new ATOM 447 N SER A 31 -2.342 4.966 -27.669 1.00 12.43 N ATOM 448 CA SER A 31 -1.729 6.253 -27.359 1.00 22.53 C ATOM 449 C SER A 31 -2.522 7.397 -27.982 1.00 14.14 C ATOM 450 O SER A 31 -2.729 8.438 -27.356 1.00 24.11 O ATOM 451 CB SER A 31 -0.284 6.286 -27.860 1.00 41.45 C ATOM 452 OG SER A 31 0.624 5.963 -26.822 1.00 63.50 O ATOM 0 H SER A 31 -1.785 4.370 -28.281 1.00 12.43 H new ATOM 0 HA SER A 31 -1.734 6.379 -26.276 1.00 22.53 H new ATOM 0 HB2 SER A 31 -0.165 5.582 -28.683 1.00 41.45 H new ATOM 0 HB3 SER A 31 -0.055 7.277 -28.253 1.00 41.45 H new ATOM 0 HG SER A 31 1.540 5.990 -27.169 1.00 63.50 H new ATOM 458 N LEU A 32 -2.965 7.197 -29.218 1.00 13.21 N ATOM 459 CA LEU A 32 -3.737 8.212 -29.928 1.00 21.44 C ATOM 460 C LEU A 32 -2.974 9.531 -29.990 1.00 51.02 C ATOM 461 O LEU A 32 -3.055 10.352 -29.076 1.00 55.03 O ATOM 462 CB LEU A 32 -5.089 8.423 -29.244 1.00 1.10 C ATOM 463 CG LEU A 32 -5.871 9.665 -29.673 1.00 2.34 C ATOM 464 CD1 LEU A 32 -6.011 9.712 -31.186 1.00 73.32 C ATOM 465 CD2 LEU A 32 -7.239 9.690 -29.007 1.00 40.30 C ATOM 0 H LEU A 32 -2.803 6.342 -29.750 1.00 13.21 H new ATOM 0 HA LEU A 32 -3.903 7.861 -30.947 1.00 21.44 H new ATOM 0 HB2 LEU A 32 -5.709 7.546 -29.430 1.00 1.10 H new ATOM 0 HB3 LEU A 32 -4.925 8.475 -28.168 1.00 1.10 H new ATOM 0 HG LEU A 32 -5.317 10.548 -29.353 1.00 2.34 H new ATOM 0 HD11 LEU A 32 -6.570 10.603 -31.472 1.00 73.32 H new ATOM 0 HD12 LEU A 32 -5.022 9.743 -31.642 1.00 73.32 H new ATOM 0 HD13 LEU A 32 -6.542 8.824 -31.530 1.00 73.32 H new ATOM 0 HD21 LEU A 32 -7.782 10.581 -29.324 1.00 40.30 H new ATOM 0 HD22 LEU A 32 -7.800 8.801 -29.295 1.00 40.30 H new ATOM 0 HD23 LEU A 32 -7.116 9.706 -27.924 1.00 40.30 H new ATOM 477 N LYS A 33 -2.234 9.730 -31.076 1.00 31.42 N ATOM 478 CA LYS A 33 -1.459 10.950 -31.261 1.00 42.51 C ATOM 479 C LYS A 33 -0.990 11.083 -32.706 1.00 41.25 C ATOM 480 O LYS A 33 -1.061 10.131 -33.482 1.00 34.33 O ATOM 481 CB LYS A 33 -0.252 10.961 -30.319 1.00 75.04 C ATOM 482 CG LYS A 33 0.769 9.879 -30.627 1.00 15.31 C ATOM 483 CD LYS A 33 2.115 10.187 -29.993 1.00 33.22 C ATOM 484 CE LYS A 33 2.766 11.404 -30.630 1.00 41.44 C ATOM 485 NZ LYS A 33 2.559 12.634 -29.817 1.00 14.31 N ATOM 0 H LYS A 33 -2.155 9.061 -31.842 1.00 31.42 H new ATOM 0 HA LYS A 33 -2.103 11.798 -31.027 1.00 42.51 H new ATOM 0 HB2 LYS A 33 0.234 11.935 -30.376 1.00 75.04 H new ATOM 0 HB3 LYS A 33 -0.601 10.839 -29.294 1.00 75.04 H new ATOM 0 HG2 LYS A 33 0.405 8.919 -30.262 1.00 15.31 H new ATOM 0 HG3 LYS A 33 0.887 9.785 -31.707 1.00 15.31 H new ATOM 0 HD2 LYS A 33 1.984 10.361 -28.925 1.00 33.22 H new ATOM 0 HD3 LYS A 33 2.773 9.325 -30.097 1.00 33.22 H new ATOM 0 HE2 LYS A 33 3.834 11.223 -30.749 1.00 41.44 H new ATOM 0 HE3 LYS A 33 2.355 11.555 -31.628 1.00 41.44 H new ATOM 0 HZ1 LYS A 33 2.268 13.416 -30.438 1.00 14.31 H new ATOM 0 HZ2 LYS A 33 1.818 12.461 -29.108 1.00 14.31 H new ATOM 0 HZ3 LYS A 33 3.446 12.886 -29.336 1.00 14.31 H new ATOM 499 N ASN A 34 -0.509 12.270 -33.061 1.00 40.32 N ATOM 500 CA ASN A 34 -0.027 12.527 -34.414 1.00 33.33 C ATOM 501 C ASN A 34 0.723 13.853 -34.482 1.00 0.44 C ATOM 502 O ASN A 34 0.147 14.917 -34.251 1.00 72.34 O ATOM 503 CB ASN A 34 -1.197 12.538 -35.400 1.00 43.33 C ATOM 504 CG ASN A 34 -0.736 12.465 -36.843 1.00 53.34 C ATOM 505 OD1 ASN A 34 -0.134 13.405 -37.363 1.00 0.13 O ATOM 506 ND2 ASN A 34 -1.019 11.345 -37.499 1.00 10.35 N ATOM 0 H ASN A 34 -0.442 13.069 -32.431 1.00 40.32 H new ATOM 0 HA ASN A 34 0.662 11.727 -34.686 1.00 33.33 H new ATOM 0 HB2 ASN A 34 -1.855 11.695 -35.188 1.00 43.33 H new ATOM 0 HB3 ASN A 34 -1.783 13.445 -35.254 1.00 43.33 H new ATOM 0 HD21 ASN A 34 -0.735 11.239 -38.473 1.00 10.35 H new ATOM 0 HD22 ASN A 34 -1.520 10.591 -37.029 1.00 10.35 H new ATOM 513 N ASP A 35 2.011 13.783 -34.799 1.00 71.45 N ATOM 514 CA ASP A 35 2.840 14.978 -34.900 1.00 25.23 C ATOM 515 C ASP A 35 3.109 15.332 -36.359 1.00 12.31 C ATOM 516 O ASP A 35 3.759 14.578 -37.083 1.00 24.02 O ATOM 517 CB ASP A 35 4.163 14.770 -34.161 1.00 25.41 C ATOM 518 CG ASP A 35 4.210 15.507 -32.837 1.00 75.10 C ATOM 519 OD1 ASP A 35 3.668 14.977 -31.844 1.00 42.24 O ATOM 520 OD2 ASP A 35 4.786 16.614 -32.794 1.00 22.02 O ATOM 0 H ASP A 35 2.504 12.911 -34.991 1.00 71.45 H new ATOM 0 HA ASP A 35 2.300 15.805 -34.438 1.00 25.23 H new ATOM 0 HB2 ASP A 35 4.314 13.705 -33.986 1.00 25.41 H new ATOM 0 HB3 ASP A 35 4.985 15.109 -34.791 1.00 25.41 H new ATOM 525 N CYS A 36 2.602 16.485 -36.785 1.00 64.53 N ATOM 526 CA CYS A 36 2.785 16.939 -38.158 1.00 42.33 C ATOM 527 C CYS A 36 4.267 17.010 -38.515 1.00 3.31 C ATOM 528 O CYS A 36 5.129 16.683 -37.699 1.00 12.22 O ATOM 529 CB CYS A 36 2.136 18.311 -38.354 1.00 60.20 C ATOM 530 SG CYS A 36 0.325 18.256 -38.543 1.00 10.12 S ATOM 0 H CYS A 36 2.062 17.121 -36.199 1.00 64.53 H new ATOM 0 HA CYS A 36 2.304 16.218 -38.820 1.00 42.33 H new ATOM 0 HB2 CYS A 36 2.383 18.943 -37.501 1.00 60.20 H new ATOM 0 HB3 CYS A 36 2.569 18.783 -39.236 1.00 60.20 H new ATOM 0 HG CYS A 36 -0.011 18.813 -39.669 1.00 10.12 H new ATOM 535 N TRP A 37 4.555 17.440 -39.738 1.00 64.31 N ATOM 536 CA TRP A 37 5.933 17.554 -40.203 1.00 2.00 C ATOM 537 C TRP A 37 6.265 18.995 -40.574 1.00 13.20 C ATOM 538 O TRP A 37 5.446 19.897 -40.393 1.00 42.41 O ATOM 539 CB TRP A 37 6.165 16.638 -41.406 1.00 53.52 C ATOM 540 CG TRP A 37 5.055 16.688 -42.413 1.00 1.05 C ATOM 541 CD1 TRP A 37 3.825 16.105 -42.305 1.00 54.41 C ATOM 542 CD2 TRP A 37 5.076 17.355 -43.679 1.00 63.13 C ATOM 543 NE1 TRP A 37 3.080 16.370 -43.429 1.00 35.21 N ATOM 544 CE2 TRP A 37 3.824 17.135 -44.287 1.00 4.24 C ATOM 545 CE3 TRP A 37 6.030 18.118 -44.359 1.00 32.33 C ATOM 546 CZ2 TRP A 37 3.505 17.650 -45.540 1.00 52.40 C ATOM 547 CZ3 TRP A 37 5.711 18.628 -45.603 1.00 2.02 C ATOM 548 CH2 TRP A 37 4.457 18.394 -46.183 1.00 24.53 C ATOM 0 H TRP A 37 3.854 17.715 -40.425 1.00 64.31 H new ATOM 0 HA TRP A 37 6.591 17.247 -39.390 1.00 2.00 H new ATOM 0 HB2 TRP A 37 7.100 16.918 -41.892 1.00 53.52 H new ATOM 0 HB3 TRP A 37 6.282 15.613 -41.056 1.00 53.52 H new ATOM 0 HD1 TRP A 37 3.487 15.522 -41.461 1.00 54.41 H new ATOM 0 HE1 TRP A 37 2.127 16.049 -43.597 1.00 35.21 H new ATOM 0 HE3 TRP A 37 6.999 18.305 -43.920 1.00 32.33 H new ATOM 0 HZ2 TRP A 37 2.540 17.469 -45.989 1.00 52.40 H new ATOM 0 HZ3 TRP A 37 6.441 19.217 -46.138 1.00 2.02 H new ATOM 0 HH2 TRP A 37 4.238 18.809 -47.156 1.00 24.53 H new ATOM 559 N CYS A 38 7.469 19.206 -41.094 1.00 23.30 N ATOM 560 CA CYS A 38 7.909 20.538 -41.491 1.00 24.25 C ATOM 561 C CYS A 38 6.958 21.141 -42.519 1.00 54.33 C ATOM 562 O CYS A 38 5.926 20.554 -42.846 1.00 54.52 O ATOM 563 CB CYS A 38 9.327 20.480 -42.063 1.00 71.13 C ATOM 564 SG CYS A 38 9.550 19.232 -43.371 1.00 71.24 S ATOM 0 H CYS A 38 8.158 18.471 -41.251 1.00 23.30 H new ATOM 0 HA CYS A 38 7.908 21.173 -40.605 1.00 24.25 H new ATOM 0 HB2 CYS A 38 9.586 21.460 -42.463 1.00 71.13 H new ATOM 0 HB3 CYS A 38 10.026 20.271 -41.253 1.00 71.13 H new ATOM 569 N CYS A 39 7.312 22.317 -43.027 1.00 10.34 N ATOM 570 CA CYS A 39 6.491 23.002 -44.018 1.00 31.21 C ATOM 571 C CYS A 39 7.355 23.577 -45.136 1.00 61.25 C ATOM 572 O CYS A 39 8.496 23.157 -45.333 1.00 4.13 O ATOM 573 CB CYS A 39 5.682 24.120 -43.357 1.00 24.10 C ATOM 574 SG CYS A 39 6.685 25.539 -42.811 1.00 1.34 S ATOM 0 H CYS A 39 8.163 22.816 -42.768 1.00 10.34 H new ATOM 0 HA CYS A 39 5.805 22.274 -44.451 1.00 31.21 H new ATOM 0 HB2 CYS A 39 4.926 24.472 -44.060 1.00 24.10 H new ATOM 0 HB3 CYS A 39 5.152 23.711 -42.497 1.00 24.10 H new ATOM 579 N LEU A 40 6.804 24.540 -45.867 1.00 34.32 N ATOM 580 CA LEU A 40 7.523 25.174 -46.966 1.00 62.41 C ATOM 581 C LEU A 40 8.992 25.377 -46.610 1.00 3.03 C ATOM 582 O LEU A 40 9.879 24.788 -47.229 1.00 33.04 O ATOM 583 CB LEU A 40 6.881 26.517 -47.315 1.00 15.22 C ATOM 584 CG LEU A 40 6.809 26.861 -48.803 1.00 74.31 C ATOM 585 CD1 LEU A 40 8.177 26.716 -49.451 1.00 72.11 C ATOM 586 CD2 LEU A 40 5.788 25.978 -49.505 1.00 74.45 C ATOM 0 H LEU A 40 5.861 24.899 -45.718 1.00 34.32 H new ATOM 0 HA LEU A 40 7.466 24.515 -47.833 1.00 62.41 H new ATOM 0 HB2 LEU A 40 5.869 26.529 -46.911 1.00 15.22 H new ATOM 0 HB3 LEU A 40 7.437 27.305 -46.807 1.00 15.22 H new ATOM 0 HG LEU A 40 6.491 27.899 -48.902 1.00 74.31 H new ATOM 0 HD11 LEU A 40 8.106 26.965 -50.510 1.00 72.11 H new ATOM 0 HD12 LEU A 40 8.883 27.391 -48.966 1.00 72.11 H new ATOM 0 HD13 LEU A 40 8.524 25.688 -49.342 1.00 72.11 H new ATOM 0 HD21 LEU A 40 5.750 26.236 -50.563 1.00 74.45 H new ATOM 0 HD22 LEU A 40 6.076 24.932 -49.397 1.00 74.45 H new ATOM 0 HD23 LEU A 40 4.806 26.132 -49.058 1.00 74.45 H new ATOM 598 N ARG A 41 9.242 26.213 -45.607 1.00 64.21 N ATOM 599 CA ARG A 41 10.604 26.493 -45.167 1.00 70.25 C ATOM 600 C ARG A 41 10.619 26.976 -43.720 1.00 65.50 C ATOM 601 O ARG A 41 9.604 27.438 -43.197 1.00 63.44 O ATOM 602 CB ARG A 41 11.249 27.543 -46.073 1.00 43.15 C ATOM 603 CG ARG A 41 10.654 28.933 -45.915 1.00 25.24 C ATOM 604 CD ARG A 41 10.530 29.642 -47.254 1.00 74.20 C ATOM 605 NE ARG A 41 11.104 30.984 -47.218 1.00 41.05 N ATOM 606 CZ ARG A 41 11.104 31.811 -48.258 1.00 3.11 C ATOM 607 NH1 ARG A 41 10.563 31.435 -49.408 1.00 52.44 N ATOM 608 NH2 ARG A 41 11.646 33.017 -48.148 1.00 5.14 N ATOM 0 H ARG A 41 8.520 26.708 -45.084 1.00 64.21 H new ATOM 0 HA ARG A 41 11.177 25.568 -45.229 1.00 70.25 H new ATOM 0 HB2 ARG A 41 12.317 27.588 -45.860 1.00 43.15 H new ATOM 0 HB3 ARG A 41 11.144 27.228 -47.111 1.00 43.15 H new ATOM 0 HG2 ARG A 41 9.671 28.858 -45.449 1.00 25.24 H new ATOM 0 HG3 ARG A 41 11.280 29.524 -45.246 1.00 25.24 H new ATOM 0 HD2 ARG A 41 11.031 29.054 -48.023 1.00 74.20 H new ATOM 0 HD3 ARG A 41 9.479 29.705 -47.535 1.00 74.20 H new ATOM 0 HE ARG A 41 11.528 31.304 -46.347 1.00 41.05 H new ATOM 0 HH11 ARG A 41 10.145 30.509 -49.496 1.00 52.44 H new ATOM 0 HH12 ARG A 41 10.564 32.072 -50.205 1.00 52.44 H new ATOM 0 HH21 ARG A 41 12.063 33.310 -47.265 1.00 5.14 H new ATOM 0 HH22 ARG A 41 11.646 33.651 -48.947 1.00 5.14 H new ATOM 622 N LEU A 42 11.777 26.865 -43.077 1.00 72.24 N ATOM 623 CA LEU A 42 11.925 27.289 -41.690 1.00 1.43 C ATOM 624 C LEU A 42 13.398 27.381 -41.303 1.00 13.43 C ATOM 625 O LEU A 42 14.230 26.623 -41.800 1.00 22.43 O ATOM 626 CB LEU A 42 11.201 26.316 -40.758 1.00 10.22 C ATOM 627 CG LEU A 42 11.196 24.850 -41.192 1.00 35.04 C ATOM 628 CD1 LEU A 42 11.523 23.944 -40.015 1.00 25.01 C ATOM 629 CD2 LEU A 42 9.849 24.477 -41.795 1.00 1.31 C ATOM 0 H LEU A 42 12.626 26.485 -43.495 1.00 72.24 H new ATOM 0 HA LEU A 42 11.479 28.278 -41.589 1.00 1.43 H new ATOM 0 HB2 LEU A 42 11.659 26.380 -39.771 1.00 10.22 H new ATOM 0 HB3 LEU A 42 10.168 26.646 -40.652 1.00 10.22 H new ATOM 0 HG LEU A 42 11.964 24.714 -41.954 1.00 35.04 H new ATOM 0 HD11 LEU A 42 11.515 22.904 -40.343 1.00 25.01 H new ATOM 0 HD12 LEU A 42 12.510 24.194 -39.626 1.00 25.01 H new ATOM 0 HD13 LEU A 42 10.779 24.083 -39.231 1.00 25.01 H new ATOM 0 HD21 LEU A 42 9.863 23.430 -42.098 1.00 1.31 H new ATOM 0 HD22 LEU A 42 9.064 24.629 -41.054 1.00 1.31 H new ATOM 0 HD23 LEU A 42 9.654 25.104 -42.665 1.00 1.31 H new ATOM 641 N LYS A 43 13.712 28.315 -40.411 1.00 25.42 N ATOM 642 CA LYS A 43 15.084 28.505 -39.953 1.00 73.41 C ATOM 643 C LYS A 43 15.338 27.733 -38.662 1.00 64.34 C ATOM 644 O LYS A 43 16.408 27.152 -38.474 1.00 60.13 O ATOM 645 CB LYS A 43 15.369 29.992 -39.735 1.00 12.31 C ATOM 646 CG LYS A 43 14.477 30.635 -38.687 1.00 2.14 C ATOM 647 CD LYS A 43 15.161 30.691 -37.331 1.00 22.41 C ATOM 648 CE LYS A 43 16.011 31.944 -37.186 1.00 72.13 C ATOM 649 NZ LYS A 43 15.275 33.035 -36.489 1.00 43.34 N ATOM 0 H LYS A 43 13.035 28.952 -39.991 1.00 25.42 H new ATOM 0 HA LYS A 43 15.754 28.122 -40.723 1.00 73.41 H new ATOM 0 HB2 LYS A 43 16.411 30.114 -39.438 1.00 12.31 H new ATOM 0 HB3 LYS A 43 15.243 30.520 -40.680 1.00 12.31 H new ATOM 0 HG2 LYS A 43 14.211 31.644 -39.003 1.00 2.14 H new ATOM 0 HG3 LYS A 43 13.548 30.072 -38.604 1.00 2.14 H new ATOM 0 HD2 LYS A 43 14.409 30.667 -36.542 1.00 22.41 H new ATOM 0 HD3 LYS A 43 15.787 29.808 -37.202 1.00 22.41 H new ATOM 0 HE2 LYS A 43 16.918 31.705 -36.631 1.00 72.13 H new ATOM 0 HE3 LYS A 43 16.322 32.288 -38.172 1.00 72.13 H new ATOM 0 HZ1 LYS A 43 15.888 33.872 -36.410 1.00 43.34 H new ATOM 0 HZ2 LYS A 43 14.422 33.280 -37.032 1.00 43.34 H new ATOM 0 HZ3 LYS A 43 15.000 32.716 -35.538 1.00 43.34 H new ATOM 663 N THR A 44 14.348 27.729 -37.775 1.00 64.11 N ATOM 664 CA THR A 44 14.465 27.028 -36.503 1.00 2.25 C ATOM 665 C THR A 44 13.414 25.931 -36.381 1.00 23.43 C ATOM 666 O THR A 44 13.650 24.898 -35.753 1.00 14.01 O ATOM 667 CB THR A 44 14.321 27.996 -35.313 1.00 34.01 C ATOM 668 OG1 THR A 44 14.753 27.357 -34.106 1.00 51.34 O ATOM 669 CG2 THR A 44 12.878 28.455 -35.161 1.00 22.00 C ATOM 0 H THR A 44 13.456 28.204 -37.914 1.00 64.11 H new ATOM 0 HA THR A 44 15.458 26.580 -36.479 1.00 2.25 H new ATOM 0 HB THR A 44 14.945 28.868 -35.505 1.00 34.01 H new ATOM 0 HG1 THR A 44 14.660 27.979 -33.355 1.00 51.34 H new ATOM 0 HG21 THR A 44 12.801 29.138 -34.315 1.00 22.00 H new ATOM 0 HG22 THR A 44 12.561 28.967 -36.070 1.00 22.00 H new ATOM 0 HG23 THR A 44 12.237 27.590 -34.989 1.00 22.00 H new ATOM 677 N LYS A 45 12.254 26.160 -36.986 1.00 34.45 N ATOM 678 CA LYS A 45 11.166 25.190 -36.947 1.00 73.50 C ATOM 679 C LYS A 45 9.932 25.726 -37.666 1.00 44.34 C ATOM 680 O LYS A 45 9.172 24.965 -38.264 1.00 12.42 O ATOM 681 CB LYS A 45 10.814 24.844 -35.498 1.00 62.13 C ATOM 682 CG LYS A 45 9.478 24.138 -35.349 1.00 32.34 C ATOM 683 CD LYS A 45 9.197 23.776 -33.900 1.00 3.34 C ATOM 684 CE LYS A 45 8.479 22.440 -33.787 1.00 50.34 C ATOM 685 NZ LYS A 45 7.547 22.408 -32.627 1.00 34.43 N ATOM 0 H LYS A 45 12.043 27.009 -37.510 1.00 34.45 H new ATOM 0 HA LYS A 45 11.500 24.288 -37.459 1.00 73.50 H new ATOM 0 HB2 LYS A 45 11.598 24.211 -35.084 1.00 62.13 H new ATOM 0 HB3 LYS A 45 10.799 25.760 -34.908 1.00 62.13 H new ATOM 0 HG2 LYS A 45 8.682 24.780 -35.725 1.00 32.34 H new ATOM 0 HG3 LYS A 45 9.473 23.234 -35.958 1.00 32.34 H new ATOM 0 HD2 LYS A 45 10.135 23.734 -33.346 1.00 3.34 H new ATOM 0 HD3 LYS A 45 8.590 24.556 -33.440 1.00 3.34 H new ATOM 0 HE2 LYS A 45 7.923 22.248 -34.705 1.00 50.34 H new ATOM 0 HE3 LYS A 45 9.213 21.641 -33.685 1.00 50.34 H new ATOM 0 HZ1 LYS A 45 7.077 21.481 -32.585 1.00 34.43 H new ATOM 0 HZ2 LYS A 45 8.081 22.566 -31.748 1.00 34.43 H new ATOM 0 HZ3 LYS A 45 6.831 23.154 -32.736 1.00 34.43 H new ATOM 699 N GLN A 46 9.742 27.040 -37.605 1.00 44.34 N ATOM 700 CA GLN A 46 8.601 27.678 -38.252 1.00 65.52 C ATOM 701 C GLN A 46 9.032 28.934 -39.002 1.00 24.20 C ATOM 702 O GLN A 46 10.040 29.555 -38.665 1.00 32.25 O ATOM 703 CB GLN A 46 7.532 28.029 -37.216 1.00 40.05 C ATOM 704 CG GLN A 46 8.039 28.925 -36.098 1.00 64.01 C ATOM 705 CD GLN A 46 7.423 30.310 -36.135 1.00 22.44 C ATOM 706 OE1 GLN A 46 8.132 31.316 -36.168 1.00 55.33 O ATOM 707 NE2 GLN A 46 6.097 30.368 -36.128 1.00 74.21 N ATOM 0 H GLN A 46 10.363 27.684 -37.114 1.00 44.34 H new ATOM 0 HA GLN A 46 8.183 26.974 -38.971 1.00 65.52 H new ATOM 0 HB2 GLN A 46 6.700 28.524 -37.718 1.00 40.05 H new ATOM 0 HB3 GLN A 46 7.141 27.108 -36.783 1.00 40.05 H new ATOM 0 HG2 GLN A 46 7.820 28.460 -35.137 1.00 64.01 H new ATOM 0 HG3 GLN A 46 9.123 29.012 -36.170 1.00 64.01 H new ATOM 0 HE21 GLN A 46 5.549 29.508 -36.100 1.00 74.21 H new ATOM 0 HE22 GLN A 46 5.626 31.272 -36.150 1.00 74.21 H new ATOM 716 N ALA A 47 8.263 29.302 -40.021 1.00 32.10 N ATOM 717 CA ALA A 47 8.564 30.485 -40.817 1.00 62.15 C ATOM 718 C ALA A 47 7.481 30.734 -41.862 1.00 4.12 C ATOM 719 O ALA A 47 6.582 31.549 -41.655 1.00 32.32 O ATOM 720 CB ALA A 47 9.922 30.338 -41.487 1.00 44.14 C ATOM 0 H ALA A 47 7.427 28.798 -40.315 1.00 32.10 H new ATOM 0 HA ALA A 47 8.592 31.345 -40.148 1.00 62.15 H new ATOM 0 HB1 ALA A 47 10.134 31.229 -42.078 1.00 44.14 H new ATOM 0 HB2 ALA A 47 10.692 30.216 -40.725 1.00 44.14 H new ATOM 0 HB3 ALA A 47 9.914 29.464 -42.138 1.00 44.14 H new ATOM 726 N ARG A 48 7.575 30.028 -42.984 1.00 55.31 N ATOM 727 CA ARG A 48 6.603 30.175 -44.062 1.00 25.14 C ATOM 728 C ARG A 48 5.944 28.837 -44.385 1.00 11.42 C ATOM 729 O ARG A 48 6.613 27.884 -44.784 1.00 75.44 O ATOM 730 CB ARG A 48 7.280 30.738 -45.313 1.00 74.21 C ATOM 731 CG ARG A 48 6.307 31.348 -46.309 1.00 33.02 C ATOM 732 CD ARG A 48 5.697 32.635 -45.775 1.00 21.21 C ATOM 733 NE ARG A 48 4.842 33.287 -46.763 1.00 70.53 N ATOM 734 CZ ARG A 48 5.309 33.957 -47.811 1.00 73.41 C ATOM 735 NH1 ARG A 48 6.616 34.062 -48.006 1.00 11.10 N ATOM 736 NH2 ARG A 48 4.467 34.522 -48.667 1.00 1.42 N ATOM 0 H ARG A 48 8.313 29.349 -43.171 1.00 55.31 H new ATOM 0 HA ARG A 48 5.831 30.870 -43.731 1.00 25.14 H new ATOM 0 HB2 ARG A 48 8.004 31.496 -45.014 1.00 74.21 H new ATOM 0 HB3 ARG A 48 7.838 29.941 -45.804 1.00 74.21 H new ATOM 0 HG2 ARG A 48 6.824 31.551 -47.247 1.00 33.02 H new ATOM 0 HG3 ARG A 48 5.515 30.633 -46.530 1.00 33.02 H new ATOM 0 HD2 ARG A 48 5.115 32.416 -44.880 1.00 21.21 H new ATOM 0 HD3 ARG A 48 6.493 33.318 -45.478 1.00 21.21 H new ATOM 0 HE ARG A 48 3.831 33.225 -46.642 1.00 70.53 H new ATOM 0 HH11 ARG A 48 7.266 33.628 -47.351 1.00 11.10 H new ATOM 0 HH12 ARG A 48 6.972 34.577 -48.811 1.00 11.10 H new ATOM 0 HH21 ARG A 48 3.461 34.442 -48.521 1.00 1.42 H new ATOM 0 HH22 ARG A 48 4.826 35.036 -49.471 1.00 1.42 H new ATOM 750 N CYS A 49 4.628 28.774 -44.209 1.00 3.54 N ATOM 751 CA CYS A 49 3.877 27.555 -44.480 1.00 24.30 C ATOM 752 C CYS A 49 2.492 27.880 -45.030 1.00 73.01 C ATOM 753 O CYS A 49 2.140 29.047 -45.204 1.00 63.25 O ATOM 754 CB CYS A 49 3.749 26.716 -43.207 1.00 13.22 C ATOM 755 SG CYS A 49 5.297 26.559 -42.260 1.00 42.31 S ATOM 0 H CYS A 49 4.060 29.554 -43.879 1.00 3.54 H new ATOM 0 HA CYS A 49 4.421 26.982 -45.231 1.00 24.30 H new ATOM 0 HB2 CYS A 49 2.988 27.161 -42.567 1.00 13.22 H new ATOM 0 HB3 CYS A 49 3.397 25.720 -43.475 1.00 13.22 H new ATOM 760 N TRP A 50 1.710 26.841 -45.301 1.00 23.11 N ATOM 761 CA TRP A 50 0.363 27.016 -45.831 1.00 72.10 C ATOM 762 C TRP A 50 -0.684 26.764 -44.751 1.00 61.24 C ATOM 763 O TRP A 50 -0.644 25.747 -44.059 1.00 22.32 O ATOM 764 CB TRP A 50 0.131 26.073 -47.013 1.00 43.42 C ATOM 765 CG TRP A 50 0.573 24.666 -46.746 1.00 52.22 C ATOM 766 CD1 TRP A 50 -0.205 23.632 -46.309 1.00 2.33 C ATOM 767 CD2 TRP A 50 1.896 24.140 -46.898 1.00 34.22 C ATOM 768 NE1 TRP A 50 0.555 22.495 -46.179 1.00 60.31 N ATOM 769 CE2 TRP A 50 1.847 22.779 -46.535 1.00 53.43 C ATOM 770 CE3 TRP A 50 3.116 24.684 -47.306 1.00 50.34 C ATOM 771 CZ2 TRP A 50 2.972 21.960 -46.569 1.00 35.43 C ATOM 772 CZ3 TRP A 50 4.232 23.869 -47.339 1.00 15.43 C ATOM 773 CH2 TRP A 50 4.153 22.519 -46.972 1.00 42.15 C ATOM 0 H TRP A 50 1.986 25.869 -45.162 1.00 23.11 H new ATOM 0 HA TRP A 50 0.265 28.046 -46.173 1.00 72.10 H new ATOM 0 HB2 TRP A 50 -0.930 26.071 -47.265 1.00 43.42 H new ATOM 0 HB3 TRP A 50 0.665 26.455 -47.883 1.00 43.42 H new ATOM 0 HD1 TRP A 50 -1.262 23.698 -46.097 1.00 2.33 H new ATOM 0 HE1 TRP A 50 0.213 21.586 -45.868 1.00 60.31 H new ATOM 0 HE3 TRP A 50 3.186 25.723 -47.591 1.00 50.34 H new ATOM 0 HZ2 TRP A 50 2.914 20.919 -46.287 1.00 35.43 H new ATOM 0 HZ3 TRP A 50 5.180 24.279 -47.653 1.00 15.43 H new ATOM 0 HH2 TRP A 50 5.043 21.908 -47.008 1.00 42.15 H new ATOM 784 N LYS A 51 -1.621 27.696 -44.613 1.00 21.43 N ATOM 785 CA LYS A 51 -2.680 27.574 -43.618 1.00 51.21 C ATOM 786 C LYS A 51 -3.681 26.495 -44.018 1.00 53.35 C ATOM 787 O LYS A 51 -4.075 26.402 -45.181 1.00 4.14 O ATOM 788 CB LYS A 51 -3.400 28.913 -43.443 1.00 40.35 C ATOM 789 CG LYS A 51 -2.458 30.098 -43.318 1.00 51.44 C ATOM 790 CD LYS A 51 -2.819 30.975 -42.131 1.00 31.33 C ATOM 791 CE LYS A 51 -1.729 31.994 -41.838 1.00 43.03 C ATOM 792 NZ LYS A 51 -1.691 32.368 -40.397 1.00 54.45 N ATOM 0 H LYS A 51 -1.669 28.544 -45.178 1.00 21.43 H new ATOM 0 HA LYS A 51 -2.223 27.287 -42.671 1.00 51.21 H new ATOM 0 HB2 LYS A 51 -4.062 29.074 -44.294 1.00 40.35 H new ATOM 0 HB3 LYS A 51 -4.029 28.864 -42.554 1.00 40.35 H new ATOM 0 HG2 LYS A 51 -1.434 29.740 -43.209 1.00 51.44 H new ATOM 0 HG3 LYS A 51 -2.493 30.690 -44.233 1.00 51.44 H new ATOM 0 HD2 LYS A 51 -3.757 31.492 -42.332 1.00 31.33 H new ATOM 0 HD3 LYS A 51 -2.981 30.351 -41.252 1.00 31.33 H new ATOM 0 HE2 LYS A 51 -0.762 31.586 -42.133 1.00 43.03 H new ATOM 0 HE3 LYS A 51 -1.895 32.887 -42.441 1.00 43.03 H new ATOM 0 HZ1 LYS A 51 -0.935 33.064 -40.239 1.00 54.45 H new ATOM 0 HZ2 LYS A 51 -2.605 32.781 -40.121 1.00 54.45 H new ATOM 0 HZ3 LYS A 51 -1.507 31.520 -39.823 1.00 54.45 H new ATOM 806 N GLU A 52 -4.090 25.684 -43.048 1.00 21.11 N ATOM 807 CA GLU A 52 -5.046 24.612 -43.301 1.00 10.31 C ATOM 808 C GLU A 52 -6.390 25.178 -43.750 1.00 73.54 C ATOM 809 O GLU A 52 -7.185 24.488 -44.390 1.00 23.42 O ATOM 810 CB GLU A 52 -5.233 23.759 -42.045 1.00 35.12 C ATOM 811 CG GLU A 52 -3.934 23.449 -41.320 1.00 55.10 C ATOM 812 CD GLU A 52 -3.792 24.221 -40.023 1.00 3.22 C ATOM 813 OE1 GLU A 52 -4.011 25.450 -40.036 1.00 40.41 O ATOM 814 OE2 GLU A 52 -3.461 23.595 -38.994 1.00 3.30 O ATOM 0 H GLU A 52 -3.775 25.749 -42.080 1.00 21.11 H new ATOM 0 HA GLU A 52 -4.649 23.986 -44.100 1.00 10.31 H new ATOM 0 HB2 GLU A 52 -5.906 24.277 -41.361 1.00 35.12 H new ATOM 0 HB3 GLU A 52 -5.718 22.822 -42.321 1.00 35.12 H new ATOM 0 HG2 GLU A 52 -3.886 22.381 -41.110 1.00 55.10 H new ATOM 0 HG3 GLU A 52 -3.093 23.684 -41.972 1.00 55.10 H new ATOM 821 N LYS A 53 -6.639 26.438 -43.411 1.00 21.23 N ATOM 822 CA LYS A 53 -7.886 27.098 -43.779 1.00 3.34 C ATOM 823 C LYS A 53 -7.878 27.493 -45.252 1.00 32.11 C ATOM 824 O LYS A 53 -8.895 27.387 -45.937 1.00 21.52 O ATOM 825 CB LYS A 53 -8.106 28.338 -42.909 1.00 30.13 C ATOM 826 CG LYS A 53 -7.013 29.383 -43.050 1.00 64.45 C ATOM 827 CD LYS A 53 -7.016 30.355 -41.883 1.00 3.01 C ATOM 828 CE LYS A 53 -6.542 31.737 -42.307 1.00 61.30 C ATOM 829 NZ LYS A 53 -6.091 32.550 -41.144 1.00 31.23 N ATOM 0 H LYS A 53 -5.993 27.023 -42.881 1.00 21.23 H new ATOM 0 HA LYS A 53 -8.703 26.395 -43.614 1.00 3.34 H new ATOM 0 HB2 LYS A 53 -9.064 28.789 -43.170 1.00 30.13 H new ATOM 0 HB3 LYS A 53 -8.171 28.032 -41.865 1.00 30.13 H new ATOM 0 HG2 LYS A 53 -6.043 28.890 -43.111 1.00 64.45 H new ATOM 0 HG3 LYS A 53 -7.151 29.932 -43.982 1.00 64.45 H new ATOM 0 HD2 LYS A 53 -8.022 30.425 -41.469 1.00 3.01 H new ATOM 0 HD3 LYS A 53 -6.371 29.975 -41.090 1.00 3.01 H new ATOM 0 HE2 LYS A 53 -5.723 31.637 -43.020 1.00 61.30 H new ATOM 0 HE3 LYS A 53 -7.351 32.256 -42.821 1.00 61.30 H new ATOM 0 HZ1 LYS A 53 -5.776 33.484 -41.475 1.00 31.23 H new ATOM 0 HZ2 LYS A 53 -6.879 32.667 -40.476 1.00 31.23 H new ATOM 0 HZ3 LYS A 53 -5.302 32.067 -40.668 1.00 31.23 H new ATOM 843 N GLU A 54 -6.725 27.947 -45.733 1.00 1.04 N ATOM 844 CA GLU A 54 -6.587 28.356 -47.125 1.00 42.43 C ATOM 845 C GLU A 54 -6.023 27.220 -47.973 1.00 63.10 C ATOM 846 O GLU A 54 -5.994 27.302 -49.201 1.00 62.22 O ATOM 847 CB GLU A 54 -5.681 29.585 -47.231 1.00 63.25 C ATOM 848 CG GLU A 54 -6.301 30.850 -46.662 1.00 70.33 C ATOM 849 CD GLU A 54 -6.099 32.054 -47.561 1.00 44.11 C ATOM 850 OE1 GLU A 54 -6.293 31.920 -48.787 1.00 62.41 O ATOM 851 OE2 GLU A 54 -5.746 33.132 -47.037 1.00 71.23 O ATOM 0 H GLU A 54 -5.874 28.041 -45.179 1.00 1.04 H new ATOM 0 HA GLU A 54 -7.578 28.610 -47.502 1.00 42.43 H new ATOM 0 HB2 GLU A 54 -4.746 29.382 -46.709 1.00 63.25 H new ATOM 0 HB3 GLU A 54 -5.431 29.752 -48.279 1.00 63.25 H new ATOM 0 HG2 GLU A 54 -7.368 30.690 -46.510 1.00 70.33 H new ATOM 0 HG3 GLU A 54 -5.866 31.055 -45.684 1.00 70.33 H new ATOM 858 N PHE A 55 -5.574 26.160 -47.308 1.00 54.03 N ATOM 859 CA PHE A 55 -5.009 25.007 -47.999 1.00 73.05 C ATOM 860 C PHE A 55 -5.467 23.705 -47.349 1.00 22.14 C ATOM 861 O PHE A 55 -5.118 23.395 -46.209 1.00 62.34 O ATOM 862 CB PHE A 55 -3.481 25.082 -47.996 1.00 51.45 C ATOM 863 CG PHE A 55 -2.912 25.751 -49.215 1.00 4.54 C ATOM 864 CD1 PHE A 55 -3.109 27.105 -49.434 1.00 1.43 C ATOM 865 CD2 PHE A 55 -2.178 25.027 -50.140 1.00 75.34 C ATOM 866 CE1 PHE A 55 -2.587 27.723 -50.554 1.00 45.12 C ATOM 867 CE2 PHE A 55 -1.653 25.639 -51.263 1.00 13.33 C ATOM 868 CZ PHE A 55 -1.857 26.990 -51.469 1.00 62.52 C ATOM 0 H PHE A 55 -5.591 26.076 -46.292 1.00 54.03 H new ATOM 0 HA PHE A 55 -5.364 25.023 -49.029 1.00 73.05 H new ATOM 0 HB2 PHE A 55 -3.153 25.623 -47.108 1.00 51.45 H new ATOM 0 HB3 PHE A 55 -3.076 24.073 -47.922 1.00 51.45 H new ATOM 0 HD1 PHE A 55 -3.677 27.684 -48.721 1.00 1.43 H new ATOM 0 HD2 PHE A 55 -2.014 23.971 -49.982 1.00 75.34 H new ATOM 0 HE1 PHE A 55 -2.750 28.779 -50.714 1.00 45.12 H new ATOM 0 HE2 PHE A 55 -1.085 25.062 -51.978 1.00 13.33 H new ATOM 0 HZ PHE A 55 -1.446 27.472 -52.344 1.00 62.52 H new ATOM 878 N PRO A 56 -6.268 22.924 -48.088 1.00 61.24 N ATOM 879 CA PRO A 56 -6.791 21.643 -47.605 1.00 20.34 C ATOM 880 C PRO A 56 -5.703 20.581 -47.484 1.00 73.32 C ATOM 881 O PRO A 56 -5.819 19.648 -46.691 1.00 73.51 O ATOM 882 CB PRO A 56 -7.808 21.247 -48.678 1.00 32.12 C ATOM 883 CG PRO A 56 -7.346 21.940 -49.912 1.00 45.44 C ATOM 884 CD PRO A 56 -6.724 23.231 -49.454 1.00 72.14 C ATOM 0 HA PRO A 56 -7.217 21.728 -46.605 1.00 20.34 H new ATOM 0 HB2 PRO A 56 -7.836 20.166 -48.818 1.00 32.12 H new ATOM 0 HB3 PRO A 56 -8.816 21.559 -48.403 1.00 32.12 H new ATOM 0 HG2 PRO A 56 -6.624 21.330 -50.455 1.00 45.44 H new ATOM 0 HG3 PRO A 56 -8.179 22.127 -50.590 1.00 45.44 H new ATOM 0 HD2 PRO A 56 -5.896 23.528 -50.097 1.00 72.14 H new ATOM 0 HD3 PRO A 56 -7.444 24.049 -49.463 1.00 72.14 H new ATOM 892 N ASN A 57 -4.647 20.730 -48.276 1.00 45.12 N ATOM 893 CA ASN A 57 -3.538 19.783 -48.258 1.00 4.01 C ATOM 894 C ASN A 57 -2.889 19.732 -46.878 1.00 63.10 C ATOM 895 O ASN A 57 -2.435 18.678 -46.433 1.00 42.11 O ATOM 896 CB ASN A 57 -2.495 20.166 -49.310 1.00 71.02 C ATOM 897 CG ASN A 57 -2.270 19.065 -50.328 1.00 62.13 C ATOM 898 OD1 ASN A 57 -2.446 19.269 -51.529 1.00 40.34 O ATOM 899 ND2 ASN A 57 -1.878 17.889 -49.851 1.00 53.10 N ATOM 0 H ASN A 57 -4.535 21.497 -48.939 1.00 45.12 H new ATOM 0 HA ASN A 57 -3.934 18.794 -48.491 1.00 4.01 H new ATOM 0 HB2 ASN A 57 -2.817 21.072 -49.824 1.00 71.02 H new ATOM 0 HB3 ASN A 57 -1.552 20.398 -48.815 1.00 71.02 H new ATOM 0 HD21 ASN A 57 -1.710 17.110 -50.488 1.00 53.10 H new ATOM 0 HD22 ASN A 57 -1.744 17.765 -48.847 1.00 53.10 H new ATOM 906 N ALA A 58 -2.850 20.878 -46.206 1.00 25.42 N ATOM 907 CA ALA A 58 -2.259 20.963 -44.876 1.00 11.22 C ATOM 908 C ALA A 58 -2.904 19.962 -43.923 1.00 51.04 C ATOM 909 O ALA A 58 -2.213 19.216 -43.229 1.00 14.01 O ATOM 910 CB ALA A 58 -2.393 22.377 -44.329 1.00 31.31 C ATOM 0 H ALA A 58 -3.220 21.760 -46.560 1.00 25.42 H new ATOM 0 HA ALA A 58 -1.201 20.715 -44.959 1.00 11.22 H new ATOM 0 HB1 ALA A 58 -1.948 22.426 -43.335 1.00 31.31 H new ATOM 0 HB2 ALA A 58 -1.880 23.074 -44.992 1.00 31.31 H new ATOM 0 HB3 ALA A 58 -3.448 22.645 -44.268 1.00 31.31 H new ATOM 916 N LYS A 59 -4.232 19.951 -43.895 1.00 34.03 N ATOM 917 CA LYS A 59 -4.972 19.041 -43.028 1.00 1.21 C ATOM 918 C LYS A 59 -4.791 17.595 -43.477 1.00 30.43 C ATOM 919 O LYS A 59 -4.589 16.702 -42.655 1.00 30.53 O ATOM 920 CB LYS A 59 -6.459 19.403 -43.024 1.00 41.03 C ATOM 921 CG LYS A 59 -7.118 19.253 -41.664 1.00 50.41 C ATOM 922 CD LYS A 59 -6.953 17.846 -41.116 1.00 70.34 C ATOM 923 CE LYS A 59 -7.590 16.813 -42.033 1.00 62.43 C ATOM 924 NZ LYS A 59 -8.595 15.980 -41.317 1.00 31.21 N ATOM 0 H LYS A 59 -4.819 20.562 -44.463 1.00 34.03 H new ATOM 0 HA LYS A 59 -4.578 19.141 -42.017 1.00 1.21 H new ATOM 0 HB2 LYS A 59 -6.575 20.433 -43.363 1.00 41.03 H new ATOM 0 HB3 LYS A 59 -6.980 18.771 -43.743 1.00 41.03 H new ATOM 0 HG2 LYS A 59 -6.683 19.969 -40.967 1.00 50.41 H new ATOM 0 HG3 LYS A 59 -8.179 19.491 -41.745 1.00 50.41 H new ATOM 0 HD2 LYS A 59 -5.893 17.623 -40.996 1.00 70.34 H new ATOM 0 HD3 LYS A 59 -7.406 17.784 -40.126 1.00 70.34 H new ATOM 0 HE2 LYS A 59 -8.069 17.318 -42.872 1.00 62.43 H new ATOM 0 HE3 LYS A 59 -6.815 16.169 -42.449 1.00 62.43 H new ATOM 0 HZ1 LYS A 59 -9.113 15.395 -42.003 1.00 31.21 H new ATOM 0 HZ2 LYS A 59 -8.111 15.364 -40.633 1.00 31.21 H new ATOM 0 HZ3 LYS A 59 -9.263 16.598 -40.814 1.00 31.21 H new ATOM 938 N GLU A 60 -4.864 17.372 -44.785 1.00 43.13 N ATOM 939 CA GLU A 60 -4.707 16.033 -45.342 1.00 10.43 C ATOM 940 C GLU A 60 -3.343 15.451 -44.982 1.00 50.04 C ATOM 941 O GLU A 60 -3.237 14.292 -44.580 1.00 64.44 O ATOM 942 CB GLU A 60 -4.875 16.066 -46.862 1.00 74.02 C ATOM 943 CG GLU A 60 -6.319 15.932 -47.318 1.00 3.32 C ATOM 944 CD GLU A 60 -6.973 14.660 -46.816 1.00 34.12 C ATOM 945 OE1 GLU A 60 -6.241 13.744 -46.387 1.00 2.30 O ATOM 946 OE2 GLU A 60 -8.219 14.581 -46.852 1.00 33.40 O ATOM 0 H GLU A 60 -5.031 18.101 -45.479 1.00 43.13 H new ATOM 0 HA GLU A 60 -5.480 15.395 -44.912 1.00 10.43 H new ATOM 0 HB2 GLU A 60 -4.468 17.002 -47.244 1.00 74.02 H new ATOM 0 HB3 GLU A 60 -4.288 15.260 -47.302 1.00 74.02 H new ATOM 0 HG2 GLU A 60 -6.889 16.792 -46.966 1.00 3.32 H new ATOM 0 HG3 GLU A 60 -6.355 15.949 -48.407 1.00 3.32 H new ATOM 953 N LEU A 61 -2.302 16.263 -45.131 1.00 12.04 N ATOM 954 CA LEU A 61 -0.944 15.830 -44.823 1.00 23.44 C ATOM 955 C LEU A 61 -0.771 15.604 -43.324 1.00 2.00 C ATOM 956 O LEU A 61 -0.107 14.657 -42.900 1.00 52.23 O ATOM 957 CB LEU A 61 0.067 16.867 -45.314 1.00 4.13 C ATOM 958 CG LEU A 61 0.006 17.212 -46.802 1.00 54.31 C ATOM 959 CD1 LEU A 61 0.404 18.662 -47.031 1.00 14.23 C ATOM 960 CD2 LEU A 61 0.901 16.279 -47.604 1.00 20.23 C ATOM 0 H LEU A 61 -2.373 17.225 -45.463 1.00 12.04 H new ATOM 0 HA LEU A 61 -0.765 14.886 -45.337 1.00 23.44 H new ATOM 0 HB2 LEU A 61 -0.077 17.784 -44.743 1.00 4.13 H new ATOM 0 HB3 LEU A 61 1.069 16.504 -45.087 1.00 4.13 H new ATOM 0 HG LEU A 61 -1.021 17.080 -47.143 1.00 54.31 H new ATOM 0 HD11 LEU A 61 0.355 18.889 -48.096 1.00 14.23 H new ATOM 0 HD12 LEU A 61 -0.278 19.317 -46.488 1.00 14.23 H new ATOM 0 HD13 LEU A 61 1.421 18.821 -46.673 1.00 14.23 H new ATOM 0 HD21 LEU A 61 0.844 16.540 -48.661 1.00 20.23 H new ATOM 0 HD22 LEU A 61 1.931 16.378 -47.260 1.00 20.23 H new ATOM 0 HD23 LEU A 61 0.570 15.250 -47.466 1.00 20.23 H new ATOM 972 N CYS A 62 -1.374 16.479 -42.526 1.00 23.32 N ATOM 973 CA CYS A 62 -1.289 16.375 -41.074 1.00 44.01 C ATOM 974 C CYS A 62 -1.993 15.116 -40.576 1.00 54.44 C ATOM 975 O CYS A 62 -1.478 14.402 -39.716 1.00 13.54 O ATOM 976 CB CYS A 62 -1.905 17.612 -40.417 1.00 24.54 C ATOM 977 SG CYS A 62 -0.699 18.681 -39.568 1.00 4.11 S ATOM 0 H CYS A 62 -1.927 17.268 -42.860 1.00 23.32 H new ATOM 0 HA CYS A 62 -0.236 16.313 -40.800 1.00 44.01 H new ATOM 0 HB2 CYS A 62 -2.420 18.197 -41.179 1.00 24.54 H new ATOM 0 HB3 CYS A 62 -2.659 17.291 -39.698 1.00 24.54 H new ATOM 0 HG CYS A 62 0.087 17.951 -38.834 1.00 4.11 H new ATOM 982 N PHE A 63 -3.175 14.851 -41.124 1.00 65.53 N ATOM 983 CA PHE A 63 -3.951 13.679 -40.736 1.00 60.22 C ATOM 984 C PHE A 63 -3.344 12.406 -41.320 1.00 52.33 C ATOM 985 O PHE A 63 -3.363 11.350 -40.689 1.00 12.43 O ATOM 986 CB PHE A 63 -5.402 13.825 -41.200 1.00 44.24 C ATOM 987 CG PHE A 63 -6.407 13.408 -40.166 1.00 31.13 C ATOM 988 CD1 PHE A 63 -6.683 14.223 -39.080 1.00 4.22 C ATOM 989 CD2 PHE A 63 -7.077 12.200 -40.279 1.00 4.03 C ATOM 990 CE1 PHE A 63 -7.608 13.842 -38.126 1.00 3.40 C ATOM 991 CE2 PHE A 63 -8.003 11.814 -39.328 1.00 41.24 C ATOM 992 CZ PHE A 63 -8.268 12.636 -38.250 1.00 61.31 C ATOM 0 H PHE A 63 -3.616 15.432 -41.837 1.00 65.53 H new ATOM 0 HA PHE A 63 -3.930 13.605 -39.649 1.00 60.22 H new ATOM 0 HB2 PHE A 63 -5.584 14.864 -41.474 1.00 44.24 H new ATOM 0 HB3 PHE A 63 -5.549 13.228 -42.100 1.00 44.24 H new ATOM 0 HD1 PHE A 63 -6.169 15.167 -38.978 1.00 4.22 H new ATOM 0 HD2 PHE A 63 -6.873 11.553 -41.119 1.00 4.03 H new ATOM 0 HE1 PHE A 63 -7.814 14.487 -37.285 1.00 3.40 H new ATOM 0 HE2 PHE A 63 -8.519 10.870 -39.428 1.00 41.24 H new ATOM 0 HZ PHE A 63 -8.990 12.336 -37.505 1.00 61.31 H new ATOM 1002 N ALA A 64 -2.807 12.516 -42.531 1.00 21.11 N ATOM 1003 CA ALA A 64 -2.193 11.376 -43.200 1.00 73.33 C ATOM 1004 C ALA A 64 -0.792 11.111 -42.661 1.00 1.24 C ATOM 1005 O ALA A 64 -0.245 10.023 -42.833 1.00 35.40 O ATOM 1006 CB ALA A 64 -2.147 11.608 -44.703 1.00 50.32 C ATOM 0 H ALA A 64 -2.785 13.383 -43.068 1.00 21.11 H new ATOM 0 HA ALA A 64 -2.804 10.496 -42.997 1.00 73.33 H new ATOM 0 HB1 ALA A 64 -1.686 10.749 -45.190 1.00 50.32 H new ATOM 0 HB2 ALA A 64 -3.160 11.739 -45.082 1.00 50.32 H new ATOM 0 HB3 ALA A 64 -1.562 12.503 -44.915 1.00 50.32 H new ATOM 1012 N ASN A 65 -0.215 12.115 -42.007 1.00 72.22 N ATOM 1013 CA ASN A 65 1.124 11.990 -41.443 1.00 50.43 C ATOM 1014 C ASN A 65 1.246 10.721 -40.606 1.00 71.32 C ATOM 1015 O ASN A 65 0.748 10.655 -39.482 1.00 23.02 O ATOM 1016 CB ASN A 65 1.454 13.214 -40.586 1.00 25.32 C ATOM 1017 CG ASN A 65 2.615 12.962 -39.642 1.00 74.11 C ATOM 1018 OD1 ASN A 65 3.778 13.038 -40.037 1.00 62.21 O ATOM 1019 ND2 ASN A 65 2.302 12.660 -38.387 1.00 53.04 N ATOM 0 H ASN A 65 -0.654 13.023 -41.855 1.00 72.22 H new ATOM 0 HA ASN A 65 1.835 11.929 -42.267 1.00 50.43 H new ATOM 0 HB2 ASN A 65 1.694 14.056 -41.236 1.00 25.32 H new ATOM 0 HB3 ASN A 65 0.574 13.498 -40.008 1.00 25.32 H new ATOM 0 HD21 ASN A 65 3.040 12.480 -37.706 1.00 53.04 H new ATOM 0 HD22 ASN A 65 1.323 12.608 -38.104 1.00 53.04 H new ATOM 1026 N CYS A 66 1.912 9.714 -41.162 1.00 32.01 N ATOM 1027 CA CYS A 66 2.100 8.446 -40.468 1.00 63.32 C ATOM 1028 C CYS A 66 3.342 7.724 -40.982 1.00 64.35 C ATOM 1029 O CYS A 66 3.851 8.006 -42.068 1.00 15.32 O ATOM 1030 CB CYS A 66 0.869 7.555 -40.646 1.00 40.21 C ATOM 1031 SG CYS A 66 -0.231 7.508 -39.194 1.00 45.04 S ATOM 0 H CYS A 66 2.330 9.752 -42.091 1.00 32.01 H new ATOM 0 HA CYS A 66 2.236 8.658 -39.408 1.00 63.32 H new ATOM 0 HB2 CYS A 66 0.301 7.906 -41.508 1.00 40.21 H new ATOM 0 HB3 CYS A 66 1.198 6.541 -40.873 1.00 40.21 H new ATOM 1036 N PRO A 67 3.844 6.768 -40.186 1.00 12.43 N ATOM 1037 CA PRO A 67 5.032 5.985 -40.539 1.00 54.43 C ATOM 1038 C PRO A 67 4.769 5.023 -41.692 1.00 62.25 C ATOM 1039 O PRO A 67 3.627 4.778 -42.081 1.00 12.30 O ATOM 1040 CB PRO A 67 5.341 5.211 -39.256 1.00 32.41 C ATOM 1041 CG PRO A 67 4.034 5.115 -38.547 1.00 71.32 C ATOM 1042 CD PRO A 67 3.290 6.379 -38.878 1.00 75.43 C ATOM 0 HA PRO A 67 5.852 6.618 -40.878 1.00 54.43 H new ATOM 0 HB2 PRO A 67 5.745 4.223 -39.477 1.00 32.41 H new ATOM 0 HB3 PRO A 67 6.083 5.730 -38.650 1.00 32.41 H new ATOM 0 HG2 PRO A 67 3.476 4.237 -38.873 1.00 71.32 H new ATOM 0 HG3 PRO A 67 4.180 5.018 -37.471 1.00 71.32 H new ATOM 0 HD2 PRO A 67 2.214 6.210 -38.931 1.00 75.43 H new ATOM 0 HD3 PRO A 67 3.455 7.151 -38.126 1.00 75.43 H new ATOM 1050 N PRO A 68 5.850 4.462 -42.254 1.00 45.10 N ATOM 1051 CA PRO A 68 5.762 3.516 -43.370 1.00 41.25 C ATOM 1052 C PRO A 68 5.165 2.177 -42.950 1.00 40.52 C ATOM 1053 O PRO A 68 5.434 1.683 -41.855 1.00 34.25 O ATOM 1054 CB PRO A 68 7.220 3.340 -43.802 1.00 61.50 C ATOM 1055 CG PRO A 68 8.017 3.652 -42.583 1.00 14.54 C ATOM 1056 CD PRO A 68 7.243 4.708 -41.842 1.00 33.20 C ATOM 0 HA PRO A 68 5.109 3.881 -44.163 1.00 41.25 H new ATOM 0 HB2 PRO A 68 7.410 2.325 -44.150 1.00 61.50 H new ATOM 0 HB3 PRO A 68 7.473 4.011 -44.623 1.00 61.50 H new ATOM 0 HG2 PRO A 68 8.153 2.763 -41.967 1.00 14.54 H new ATOM 0 HG3 PRO A 68 9.012 4.011 -42.848 1.00 14.54 H new ATOM 0 HD2 PRO A 68 7.366 4.613 -40.763 1.00 33.20 H new ATOM 0 HD3 PRO A 68 7.571 5.711 -42.113 1.00 33.20 H new ATOM 1064 N LEU A 69 4.355 1.595 -43.827 1.00 14.20 N ATOM 1065 CA LEU A 69 3.719 0.312 -43.547 1.00 4.11 C ATOM 1066 C LEU A 69 4.382 -0.808 -44.342 1.00 33.51 C ATOM 1067 O LEU A 69 3.750 -1.817 -44.654 1.00 62.30 O ATOM 1068 CB LEU A 69 2.228 0.376 -43.879 1.00 74.13 C ATOM 1069 CG LEU A 69 1.473 1.594 -43.346 1.00 54.12 C ATOM 1070 CD1 LEU A 69 1.462 2.710 -44.380 1.00 20.24 C ATOM 1071 CD2 LEU A 69 0.052 1.212 -42.956 1.00 41.41 C ATOM 0 H LEU A 69 4.123 1.991 -44.738 1.00 14.20 H new ATOM 0 HA LEU A 69 3.838 0.099 -42.485 1.00 4.11 H new ATOM 0 HB2 LEU A 69 2.116 0.350 -44.963 1.00 74.13 H new ATOM 0 HB3 LEU A 69 1.750 -0.522 -43.488 1.00 74.13 H new ATOM 0 HG LEU A 69 1.988 1.956 -42.456 1.00 54.12 H new ATOM 0 HD11 LEU A 69 0.920 3.569 -43.983 1.00 20.24 H new ATOM 0 HD12 LEU A 69 2.486 3.002 -44.611 1.00 20.24 H new ATOM 0 HD13 LEU A 69 0.971 2.360 -45.288 1.00 20.24 H new ATOM 0 HD21 LEU A 69 -0.471 2.091 -42.579 1.00 41.41 H new ATOM 0 HD22 LEU A 69 -0.473 0.824 -43.829 1.00 41.41 H new ATOM 0 HD23 LEU A 69 0.081 0.447 -42.181 1.00 41.41 H new ATOM 1083 N GLU A 70 5.658 -0.624 -44.664 1.00 62.11 N ATOM 1084 CA GLU A 70 6.406 -1.621 -45.421 1.00 51.14 C ATOM 1085 C GLU A 70 6.913 -2.732 -44.506 1.00 41.33 C ATOM 1086 O GLU A 70 6.363 -3.832 -44.486 1.00 61.24 O ATOM 1087 CB GLU A 70 7.583 -0.965 -46.147 1.00 30.43 C ATOM 1088 CG GLU A 70 8.653 -0.430 -45.210 1.00 61.02 C ATOM 1089 CD GLU A 70 9.716 -1.462 -44.888 1.00 70.40 C ATOM 1090 OE1 GLU A 70 10.637 -1.642 -45.712 1.00 50.13 O ATOM 1091 OE2 GLU A 70 9.627 -2.091 -43.813 1.00 11.23 O ATOM 0 H GLU A 70 6.195 0.206 -44.413 1.00 62.11 H new ATOM 0 HA GLU A 70 5.733 -2.060 -46.158 1.00 51.14 H new ATOM 0 HB2 GLU A 70 8.034 -1.692 -46.822 1.00 30.43 H new ATOM 0 HB3 GLU A 70 7.209 -0.147 -46.763 1.00 30.43 H new ATOM 0 HG2 GLU A 70 9.124 0.442 -45.663 1.00 61.02 H new ATOM 0 HG3 GLU A 70 8.185 -0.095 -44.284 1.00 61.02 H new